
                                 *****************
                                 * 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  22.26  20.71  16.69  #1
| 14>   C  23.41  21.32  17.47  #2
| 15>   C  22.82  21.81  18.83  #3
| 16>   C  21.34  22.04  18.59  #4
| 17>   C  20.96  21.02  17.5  #5
| 18>   H  22.39  19.66  16.5  #6
| 19>   H  22.26  21.19  15.75  #7
| 20>   H  23.99  22.16  17.01  #8
| 21>   H  24.15  20.56  17.64  #9
| 22>   H  23.2  22.7  19.21  #10
| 23>   H  22.9  21.09  19.63  #11
| 24>   H  21.06  23.08  18.27  #12
| 25>   H  20.7  21.8  19.37  #13
| 26>   H  20.06  21.36  16.9  #14
| 27>   H  20.63  20.12  17.97  #15
| 28>   C  23.62  18.45  21.05  #16
| 29>   C  22.17  18.19  20.85  #17
| 30>   C  21.82  18.11  19.36  #18
| 31>   C  23.14  17.85  18.63  #19
| 32>   C  24.27  17.9  19.72  #20
| 33>   H  24.04  18.03  21.91  #21
| 34>   H  23.81  19.51  21.15  #22
| 35>   H  21.59  19.01  21.25  #23
| 36>   H  21.78  17.3  21.41  #24
| 37>   H  21.42  19.08  19.15  #25
| 38>   H  21.11  17.31  19.07  #26
| 39>   H  23.34  18.55  17.84  #27
| 40>   H  23.17  16.8  18.19  #28
| 41>   H  25.05  18.65  19.37  #29
| 42>   H  24.71  16.93  19.95  #30
| 43>   C  17.88  20.87  23.72  #31
| 44>   C  19.04  20.28  24.54  #32
| 45>   C  20.25  19.96  23.6  #33
| 46>   C  19.99  20.96  22.37  #34
| 47>   C  18.51  21.36  22.35  #35
| 48>   H  17.38  21.68  24.23  #36
| 49>   H  17.09  20.14  23.43  #37
| 50>   H  18.8  19.42  25.16  #38
| 51>   H  19.41  21.07  25.18  #39
| 52>   H  20.22  18.93  23.3  #40
| 53>   H  21.21  20.08  24.12  #41
| 54>   H  20.29  20.68  21.39  #42
| 55>   H  20.64  21.82  22.43  #43
| 56>   H  18.05  20.99  21.47  #44
| 57>   H  18.36  22.44  22.34  #45
| 58>   C  20.81  16.69  28.56  #46
| 59>   C  22.28  17.05  28.98  #47
| 60>   C  22.65  18.43  28.3  #48
| 61>   C  21.72  18.45  27.04  #49
| 62>   C  20.51  17.55  27.3  #50
| 63>   H  20.21  17.04  29.42  #51
| 64>   H  20.56  15.62  28.43  #52
| 65>   H  22.89  16.2  28.62  #53
| 66>   H  22.29  17.12  30.03  #54
| 67>   H  23.68  18.56  28.04  #55
| 68>   H  22.4  19.26  28.93  #56
| 69>   H  22.27  18.13  26.15  #57
| 70>   H  21.45  19.53  26.85  #58
| 71>   H  20.32  16.88  26.46  #59
| 72>   H  19.61  18.2  27.47  #60
| 73>   C  23.06  25.07  24.35  #61
| 74>   C  21.66  24.53  23.94  #62
| 75>   C  20.97  24.19  25.22  #63
| 76>   C  21.58  24.98  26.35  #64
| 77>   C  22.86  25.64  25.78  #65
| 78>   H  23.38  25.81  23.64  #66
| 79>   H  23.73  24.19  24.53  #67
| 80>   H  21.73  23.64  23.3  #68
| 81>   H  21.1  25.28  23.34  #69
| 82>   H  21.1  23.12  25.45  #70
| 83>   H  19.92  24.35  25.14  #71
| 84>   H  21.93  24.28  27.14  #72
| 85>   H  20.94  25.71  26.85  #73
| 86>   H  23.77  25.57  26.36  #74
| 87>   H  22.6  26.69  25.76  #75
| 88>   C  16.6  26.41  22.35  #76
| 89>   C  17.39  25.37  23.09  #77
| 90>   C  16.91  25.47  24.55  #78
| 91>   C  15.58  26.15  24.56  #79
| 92>   C  15.44  26.89  23.27  #80
| 93>   H  16.3  26.02  21.38  #81
| 94>   H  17.34  27.21  22.24  #82
| 95>   H  18.45  25.49  23.06  #83
| 96>   H  17.2  24.37  22.66  #84
| 97>   H  17.62  26.17  24.97  #85
| 98>   H  16.89  24.57  25.07  #86
| 99>   H  15.49  26.92  25.41  #87
|100>   H  14.72  25.52  24.74  #88
|101>   H  15.53  27.96  23.48  #89
|102>   H  14.46  26.88  22.86  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.260000   20.710000   16.690000
  C     23.410000   21.320000   17.470000
  C     22.820000   21.810000   18.830000
  C     21.340000   22.040000   18.590000
  C     20.960000   21.020000   17.500000
  H     22.390000   19.660000   16.500000
  H     22.260000   21.190000   15.750000
  H     23.990000   22.160000   17.010000
  H     24.150000   20.560000   17.640000
  H     23.200000   22.700000   19.210000
  H     22.900000   21.090000   19.630000
  H     21.060000   23.080000   18.270000
  H     20.700000   21.800000   19.370000
  H     20.060000   21.360000   16.900000
  H     20.630000   20.120000   17.970000
  C     23.620000   18.450000   21.050000
  C     22.170000   18.190000   20.850000
  C     21.820000   18.110000   19.360000
  C     23.140000   17.850000   18.630000
  C     24.270000   17.900000   19.720000
  H     24.040000   18.030000   21.910000
  H     23.810000   19.510000   21.150000
  H     21.590000   19.010000   21.250000
  H     21.780000   17.300000   21.410000
  H     21.420000   19.080000   19.150000
  H     21.110000   17.310000   19.070000
  H     23.340000   18.550000   17.840000
  H     23.170000   16.800000   18.190000
  H     25.050000   18.650000   19.370000
  H     24.710000   16.930000   19.950000
  C     17.880000   20.870000   23.720000
  C     19.040000   20.280000   24.540000
  C     20.250000   19.960000   23.600000
  C     19.990000   20.960000   22.370000
  C     18.510000   21.360000   22.350000
  H     17.380000   21.680000   24.230000
  H     17.090000   20.140000   23.430000
  H     18.800000   19.420000   25.160000
  H     19.410000   21.070000   25.180000
  H     20.220000   18.930000   23.300000
  H     21.210000   20.080000   24.120000
  H     20.290000   20.680000   21.390000
  H     20.640000   21.820000   22.430000
  H     18.050000   20.990000   21.470000
  H     18.360000   22.440000   22.340000
  C     20.810000   16.690000   28.560000
  C     22.280000   17.050000   28.980000
  C     22.650000   18.430000   28.300000
  C     21.720000   18.450000   27.040000
  C     20.510000   17.550000   27.300000
  H     20.210000   17.040000   29.420000
  H     20.560000   15.620000   28.430000
  H     22.890000   16.200000   28.620000
  H     22.290000   17.120000   30.030000
  H     23.680000   18.560000   28.040000
  H     22.400000   19.260000   28.930000
  H     22.270000   18.130000   26.150000
  H     21.450000   19.530000   26.850000
  H     20.320000   16.880000   26.460000
  H     19.610000   18.200000   27.470000
  C     23.060000   25.070000   24.350000
  C     21.660000   24.530000   23.940000
  C     20.970000   24.190000   25.220000
  C     21.580000   24.980000   26.350000
  C     22.860000   25.640000   25.780000
  H     23.380000   25.810000   23.640000
  H     23.730000   24.190000   24.530000
  H     21.730000   23.640000   23.300000
  H     21.100000   25.280000   23.340000
  H     21.100000   23.120000   25.450000
  H     19.920000   24.350000   25.140000
  H     21.930000   24.280000   27.140000
  H     20.940000   25.710000   26.850000
  H     23.770000   25.570000   26.360000
  H     22.600000   26.690000   25.760000
  C     16.600000   26.410000   22.350000
  C     17.390000   25.370000   23.090000
  C     16.910000   25.470000   24.550000
  C     15.580000   26.150000   24.560000
  C     15.440000   26.890000   23.270000
  H     16.300000   26.020000   21.380000
  H     17.340000   27.210000   22.240000
  H     18.450000   25.490000   23.060000
  H     17.200000   24.370000   22.660000
  H     17.620000   26.170000   24.970000
  H     16.890000   24.570000   25.070000
  H     15.490000   26.920000   25.410000
  H     14.720000   25.520000   24.740000
  H     15.530000   27.960000   23.480000
  H     14.460000   26.880000   22.860000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.065304   39.136228   31.539529
   1 C     6.0000    0    12.011   44.238489   40.288961   33.013516
   2 C     6.0000    0    12.011   43.123550   41.214927   35.583543
   3 C     6.0000    0    12.011   40.326756   41.649564   35.130009
   4 C     6.0000    0    12.011   39.608660   39.722043   33.070207
   5 H     1.0000    0     1.008   42.310968   37.152016   31.180481
   6 H     1.0000    0     1.008   42.065304   40.043297   29.763187
   7 H     1.0000    0     1.008   45.334530   41.876331   32.144242
   8 H     1.0000    0     1.008   45.636886   38.852769   33.334769
   9 H     1.0000    0     1.008   43.841646   42.896783   36.301639
  10 H     1.0000    0     1.008   43.274728   39.854324   37.095324
  11 H     1.0000    0     1.008   39.797632   43.614879   34.525296
  12 H     1.0000    0     1.008   39.117331   41.196030   36.603995
  13 H     1.0000    0     1.008   37.907906   40.364550   31.936372
  14 H     1.0000    0     1.008   38.985050   38.021290   33.958379
  15 C     6.0000    0    12.011   44.635331   34.865447   39.778735
  16 C     6.0000    0    12.011   41.895228   34.374118   39.400790
  17 C     6.0000    0    12.011   41.233824   34.222940   36.585098
  18 C     6.0000    0    12.011   43.728263   33.731611   35.205598
  19 C     6.0000    0    12.011   45.863653   33.826098   37.265399
  20 H     1.0000    0     1.008   45.429016   34.071762   41.403900
  21 H     1.0000    0     1.008   44.994379   36.868557   39.967708
  22 H     1.0000    0     1.008   40.799187   35.923694   40.156680
  23 H     1.0000    0     1.008   41.158235   32.692262   40.459037
  24 H     1.0000    0     1.008   40.477934   36.055975   36.188255
  25 H     1.0000    0     1.008   39.892119   32.711159   36.037077
  26 H     1.0000    0     1.008   44.106208   35.054420   33.712714
  27 H     1.0000    0     1.008   43.784955   31.747399   34.374118
  28 H     1.0000    0     1.008   47.337640   35.243392   36.603995
  29 H     1.0000    0     1.008   46.695133   31.993063   37.700036
  30 C     6.0000    0    12.011   33.788303   39.438584   44.824304
  31 C     6.0000    0    12.011   35.980386   38.323646   46.373879
  32 C     6.0000    0    12.011   38.266954   37.718934   44.597537
  33 C     6.0000    0    12.011   37.775625   39.608660   42.273174
  34 C     6.0000    0    12.011   34.978831   40.364550   42.235379
  35 H     1.0000    0     1.008   32.843440   40.969263   45.788064
  36 H     1.0000    0     1.008   32.295420   38.059084   44.276283
  37 H     1.0000    0     1.008   35.526851   36.698482   47.545510
  38 H     1.0000    0     1.008   36.679584   39.816530   47.583304
  39 H     1.0000    0     1.008   38.210262   35.772516   44.030619
  40 H     1.0000    0     1.008   40.081091   37.945701   45.580194
  41 H     1.0000    0     1.008   38.342543   39.079536   40.421242
  42 H     1.0000    0     1.008   39.003947   41.233824   42.386557
  43 H     1.0000    0     1.008   34.109557   39.665352   40.572420
  44 H     1.0000    0     1.008   34.695372   42.405454   42.216482
  45 C     6.0000    0    12.011   39.325201   31.539529   53.970578
  46 C     6.0000    0    12.011   42.103098   32.219831   54.764263
  47 C     6.0000    0    12.011   42.802297   34.827653   53.479250
  48 C     6.0000    0    12.011   41.044852   34.865447   51.098195
  49 C     6.0000    0    12.011   38.758283   33.164694   51.589523
  50 H     1.0000    0     1.008   38.191365   32.200933   55.595743
  51 H     1.0000    0     1.008   38.852769   29.517522   53.724914
  52 H     1.0000    0     1.008   43.255831   30.613563   54.083962
  53 H     1.0000    0     1.008   42.121996   32.352111   56.748476
  54 H     1.0000    0     1.008   44.748715   35.073317   52.987921
  55 H     1.0000    0     1.008   42.329865   36.396125   54.669777
  56 H     1.0000    0     1.008   42.084201   34.260735   49.416338
  57 H     1.0000    0     1.008   40.534626   36.906351   50.739147
  58 H     1.0000    0     1.008   38.399235   31.898577   50.002154
  59 H     1.0000    0     1.008   37.057529   34.393016   51.910777
  60 C     6.0000    0    12.011   43.577085   47.375434   46.014831
  61 C     6.0000    0    12.011   40.931468   46.354982   45.240044
  62 C     6.0000    0    12.011   39.627557   45.712475   47.658893
  63 C     6.0000    0    12.011   40.780290   47.205359   49.794284
  64 C     6.0000    0    12.011   43.199139   48.452578   48.717140
  65 H     1.0000    0     1.008   44.181797   48.773832   44.673126
  66 H     1.0000    0     1.008   44.843201   45.712475   46.354982
  67 H     1.0000    0     1.008   41.063749   44.673126   44.030619
  68 H     1.0000    0     1.008   39.873221   47.772277   44.106208
  69 H     1.0000    0     1.008   39.873221   43.690468   48.093530
  70 H     1.0000    0     1.008   37.643345   46.014831   47.507715
  71 H     1.0000    0     1.008   41.441694   45.882551   51.287167
  72 H     1.0000    0     1.008   39.570865   48.584859   50.739147
  73 H     1.0000    0     1.008   44.918790   48.320297   49.813181
  74 H     1.0000    0     1.008   42.707811   50.436791   48.679345
  75 C     6.0000    0    12.011   31.369454   49.907667   42.235379
  76 C     6.0000    0    12.011   32.862337   47.942352   43.633776
  77 C     6.0000    0    12.011   31.955269   48.131325   46.392777
  78 C     6.0000    0    12.011   29.441933   49.416338   46.411674
  79 C     6.0000    0    12.011   29.177372   50.814736   43.973927
  80 H     1.0000    0     1.008   30.802536   49.170674   40.402345
  81 H     1.0000    0     1.008   32.767851   51.419448   42.027509
  82 H     1.0000    0     1.008   34.865447   48.169119   43.577085
  83 H     1.0000    0     1.008   32.503290   46.052626   42.821194
  84 H     1.0000    0     1.008   33.296974   49.454133   47.186462
  85 H     1.0000    0     1.008   31.917474   46.430571   47.375434
  86 H     1.0000    0     1.008   29.271858   50.871428   48.017941
  87 H     1.0000    0     1.008   27.816769   48.225811   46.751825
  88 H     1.0000    0     1.008   29.347447   52.836743   44.370770
  89 H     1.0000    0     1.008   27.325440   50.795838   43.199139

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.517563837208     0.00000000     0.00000000
 C      2   1   0     1.561345573536   106.70797879     0.00000000
 C      3   2   1     1.516871781002   106.16846996   335.91342224
 C      4   3   2     1.540422020097   104.61036433    30.45275099
 H      1   2   3     1.074941858893   113.06881644   243.47292379
 H      1   2   3     1.055461984157   105.95918625   126.98390470
 H      2   1   3     1.119642800182   118.87845874   236.98093126
 H      2   1   3     1.074290463515   108.59997212   118.71778746
 H      3   2   1     1.039663407070   116.67361938   217.40295719
 H      3   2   1     1.079259005059   114.09716410    93.38493958
 H      4   3   2     1.123565752415   115.37631931   268.86148735
 H      4   3   2     1.037111372997   116.61633819   143.57494224
 H      5   4   3     1.133843022645   111.82014504   205.63627010
 H      5   4   3     1.067614162514   108.84083586    91.41722293
 C     11   3   2     3.082920693109   158.43664100     0.04944123
 C     16  11   3     1.486640507991    81.95275056   258.13109350
 C     17  16  11     1.532644772933   111.26316455    63.92069752
 C     18  17  16     1.530653455228   105.99667397    18.96804914
 C     19  18  17     1.570827807240   106.50038498   355.46438859
 H     16  11   3     1.045179410436   144.78123153   134.29054893
 H     16  11   3     1.081526698700    40.91607991   122.82774079
 H     17  16  11     1.081110540139   109.92784001   306.72782470
 H     17  16  11     1.121516830012   114.25420627   191.10900304
 H     18  17  16     1.070046727952   103.22886094   260.51631384
 H     18  17  16     1.108241850861   116.00032272   138.50080269
 H     19  18  17     1.074290463515   113.61443081   233.16907508
 H     19  18  17     1.138859078201   111.32049687   110.76709129
 H     20  19  18     1.137277450757   107.50669218   233.74394070
 H     20  19  18     1.089678851772   114.11692890   108.84741964
 C     23  17  16     4.829554844911   153.31112595   223.04864702
 C     31  23  17     1.538213249195    62.97440408    76.66434800
 C     32  31  23     1.565279527752   109.95205856     9.98960674
 C     33  32  31     1.606393476082   101.97240650    24.03678891
 C     34  33  32     1.533231880702   109.18546965   338.53912490
 H     31  23  17     1.079907403438   152.38411751   164.23225836
 H     31  23  17     1.114046677658    99.16314335   323.22355228
 H     32  31  23     1.087014259336   116.16852933   243.47813019
 H     32  31  23     1.081942697189   107.04744997   122.23282848
 H     33  32  31     1.073219455657   110.02701779   264.72708688
 H     33  32  31     1.098362417420   111.65391804   148.34713521
 H     34  33  32     1.062449998823   119.76937292   211.62030338
 H     34  33  32     1.079675877289   110.84623198   102.33835012
 H     35  34  33     1.059669759878   109.80172074   244.86522217
 H     35  34  33     1.090412765883   113.03552131   126.52229013
 C     38  32  31     4.801353975703   139.58009787   188.49841476
 C     46  38  32     1.570636813525   116.79787044   359.19601116
 C     47  46  38     1.582308440223   107.68807803     9.26740005
 C     48  47  46     1.566173681301   102.59298762   333.79004365
 C     49  48  47     1.530261415576   108.98547252    24.19564422
 H     46  38  32     1.105486318323    98.25943936   108.50880279
 H     46  38  32     1.106480908105   111.84262170   219.45488041
 H     47  46  38     1.106435718874   104.64946484   248.02296525
 H     47  46  38     1.052378258992   106.91438937   129.35384457
 H     48  47  46     1.070233619356   115.80986074   211.49515544
 H     48  47  46     1.071587607245   111.61143380    90.29035591
 H     49  48  47     1.094074951729   110.62198209   261.48381352
 H     49  48  47     1.129336088151   106.82974319   147.43922812
 H     50  49  48     1.091146186356   111.59365644   227.39713482
 H     50  49  48     1.123120652468   108.60051982   106.71006638
 C     43  34  33     4.483893397484   157.82884117   326.34604584
 C     61  43  34     1.555538491970    31.76397171   283.28135923
 C     62  61  43     1.493351934408   105.60277309   110.95277128
 C     63  62  61     1.507680337472   109.64408272    23.15744875
 C     64  63  62     1.548838274320   106.36904163   349.69510288
 H     61  43  34     1.074290463515   112.15041299   191.81859965
 H     61  43  34     1.120580206857    79.76261234    75.64786862
 H     62  61  43     1.098453458277   112.17785507   350.95603875
 H     62  61  43     1.111800341788   111.18539712   233.30903506
 H     63  62  61     1.102134293088   110.20677120   264.73389448
 H     63  62  61     1.065129100156   110.91033559   147.50786967
 H     64  63  62     1.112025179571   109.26620862   236.09823049
 H     64  63  62     1.092016483392   117.15026427   115.26265627
 H     65  64  63     1.081387996974   118.06527840   227.13480583
 H     65  64  63     1.081896483033   102.81244866   110.97840198
 C     45  35  34     4.342648961176   163.98494334   182.89834889
 C     76  45  35     1.501099596962    32.27119345   109.67186749
 C     77  76  45     1.540129864654   104.97022088   218.03494416
 C     78  77  76     1.493787133430   108.26382425    20.08195196
 C     79  78  77     1.493753661083   107.64868314   340.36403331
 H     76  45  35     1.087658034494    77.40447079   291.66902455
 H     76  45  35     1.095308175812   113.18296371   183.96403991
 H     77  76  45     1.067192578685   115.52922515    97.70298960
 H     77  76  45     1.104988687725   110.16152514   338.74295844
 H     78  77  76     1.081896483033   101.85818503   267.85407900
 H     78  77  76     1.039615313469   115.08404600   146.15928779
 H     79  78  77     1.150434700450   112.28929287   222.34890161
 H     79  78  77     1.081156787890   116.36460183   105.59430817
 H     80  79  78     1.094120651482   108.12017559   252.06194647
 H     80  79  78     1.062355872578   114.52476686   142.58814991

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.867780043065     0.00000000     0.00000000
 C      2   1   0     2.950515534393   106.70797879     0.00000000
 C      3   2   1     2.866472246367   106.16846996   335.91342224
 C      4   3   2     2.910975748645   104.61036433    30.45275099
 H      1   2   3     2.031345723196   113.06881644   243.47292379
 H      1   2   3     1.994534094821   105.95918625   126.98390470
 H      2   1   3     2.115818260161   118.87845874   236.98093126
 H      2   1   3     2.030114764327   108.59997212   118.71778746
 H      3   2   1     1.964679110821   116.67361938   217.40295719
 H      3   2   1     2.039503947129   114.09716410    93.38493958
 H      4   3   2     2.123231565518   115.37631931   268.86148735
 H      4   3   2     1.959856465340   116.61633819   143.57494224
 H      5   4   3     2.142652791656   111.82014504   205.63627010
 H      5   4   3     2.017498383847   108.84083586    91.41722293
 C     11   3   2     5.825875802575   158.43664100     0.04944123
 C     16  11   3     2.809343419697    81.95275056   258.13109350
 C     17  16  11     2.896278881430   111.26316455    63.92069752
 C     18  17  16     2.892515836320   105.99667397    18.96804914
 C     19  18  17     2.968434359233   106.50038498   355.46438859
 H     16  11   3     1.975102846538   144.78123153   134.29054893
 H     16  11   3     2.043789267066    40.91607991   122.82774079
 H     17  16  11     2.043002841359   109.92784001   306.72782470
 H     17  16  11     2.119359663306   114.25420627   191.10900304
 H     18  17  16     2.022095266327   103.22886094   260.51631384
 H     18  17  16     2.094273588277   116.00032272   138.50080269
 H     19  18  17     2.030114764327   113.61443081   233.16907508
 H     19  18  17     2.152131762929   111.32049687   110.76709129
 H     20  19  18     2.149142920215   107.50669218   233.74394070
 H     20  19  18     2.059194603776   114.11692890   108.84741964
 C     23  17  16     9.126536005634   153.31112595   223.04864702
 C     31  23  17     2.906801776548    62.97440408    76.66434800
 C     32  31  23     2.957949630485   109.95205856     9.98960674
 C     33  32  31     3.035643733113   101.97240650    24.03678891
 C     34  33  32     2.897388354323   109.18546965   338.53912490
 H     31  23  17     2.040729242492   152.38411751   164.23225836
 H     31  23  17     2.105243121178    99.16314335   323.22355228
 H     32  31  23     2.054159253812   116.16852933   243.47813019
 H     32  31  23     2.044575390283   107.04744997   122.23282848
 H     33  32  31     2.028090852787   110.02701779   264.72708688
 H     33  32  31     2.075604164715   111.65391804   148.34713521
 H     34  33  32     2.007739528761   119.76937292   211.62030338
 H     34  33  32     2.040291721478   110.84623198   102.33835012
 H     35  34  33     2.002485638568   109.80172074   244.86522217
 H     35  34  33     2.060581500450   113.03552131   126.52229013
 C     38  32  31     9.073244086093   139.58009787   188.49841476
 C     46  38  32     2.968073433417   116.79787044   359.19601116
 C     47  46  38     2.990129611413   107.68807803     9.26740005
 C     48  47  46     2.959639335814   102.59298762   333.79004365
 C     49  48  47     2.891774988745   108.98547252    24.19564422
 H     46  38  32     2.089066386428    98.25943936   108.50880279
 H     46  38  32     2.090945888730   111.84262170   219.45488041
 H     47  46  38     2.090860493460   104.64946484   248.02296525
 H     47  46  38     1.988706698789   106.91438937   129.35384457
 H     48  47  46     2.022448439898   115.80986074   211.49515544
 H     48  47  46     2.025007106196   111.61143380    90.29035591
 H     49  48  47     2.067502028750   110.62198209   261.48381352
 H     49  48  47     2.134135919759   106.82974319   147.43922812
 H     50  49  48     2.061967464286   111.59365644   227.39713482
 H     50  49  48     2.122390448515   108.60051982   106.71006638
 C     43  34  33     8.473330534942   157.82884117   326.34604584
 C     61  43  34     2.939541740596    31.76397171   283.28135923
 C     62  61  43     2.822026177593   105.60277309   110.95277128
 C     63  62  61     2.849102935320   109.64408272    23.15744875
 C     64  63  62     2.926880164201   106.36904163   349.69510288
 H     61  43  34     2.030114764327   112.15041299   191.81859965
 H     61  43  34     2.117589702053    79.76261234    75.64786862
 H     62  61  43     2.075776207002   112.17785507   350.95603875
 H     62  61  43     2.100998161579   111.18539712   233.30903506
 H     63  62  61     2.082731976739   110.20677120   264.73389448
 H     63  62  61     2.012802296566   110.91033559   147.50786967
 H     64  63  62     2.101423043414   109.26620862   236.09823049
 H     64  63  62     2.063612087339   117.15026427   115.26265627
 H     65  64  63     2.043527158791   118.06527840   227.13480583
 H     65  64  63     2.044488058186   102.81244866   110.97840198
 C     45  35  34     8.206417232380   163.98494334   182.89834889
 C     76  45  35     2.836667137998    32.27119345   109.67186749
 C     77  76  45     2.910423654870   104.97022088   218.03494416
 C     78  77  76     2.822848584557   108.26382425    20.08195196
 C     79  78  77     2.822785330990   107.64868314   340.36403331
 H     76  45  35     2.055375812553    77.40447079   291.66902455
 H     76  45  35     2.069832484529   113.18296371   183.96403991
 H     77  76  45     2.016701705868   115.52922515    97.70298960
 H     77  76  45     2.088126000881   110.16152514   338.74295844
 H     78  77  76     2.044488058186   101.85818503   267.85407900
 H     78  77  76     1.964588227088   115.08404600   146.15928779
 H     79  78  77     2.174006518811   112.28929287   222.34890161
 H     79  78  77     2.043090236942   116.36460183   105.59430817
 H     80  79  78     2.067588388769   108.12017559   252.06194647
 H     80  79  78     2.007561655935   114.52476686   142.58814991

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

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

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

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

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

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

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

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

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

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

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

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

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

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

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     79894
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    145280
          la=0 lb=0:  27968 shell pairs
          la=1 lb=0:  25295 shell pairs
          la=1 lb=1:   5770 shell pairs
          la=2 lb=0:   9193 shell pairs
          la=2 lb=1:   4103 shell pairs
          la=2 lb=2:    740 shell pairs
          la=3 lb=0:   4187 shell pairs
          la=3 lb=1:   1859 shell pairs
          la=3 lb=2:    632 shell pairs
          la=3 lb=3:    147 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=   2917.512182459247 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.8 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            ....   2917.5121824592 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                        ... 4.696e-05
Time for diagonalization                   ...    0.313 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.247 sec
Total time needed                          ...    0.572 sec

Time for model grid setup =    1.005 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 (   1.2 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 (   2.9 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                  ...    46807
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95290
Total number of batches                      ...     1535
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
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                  ...   205355
Total number of batches                      ...     3257
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2282
UseSFitting                                  ... on

Time for X-Grid setup             =    4.680 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4569423120   0.000000000000 0.03550379  0.00042623  0.2211015 0.7000
  1  -1170.0966761244  -0.639733812384 0.02860352  0.00034091  0.1625626 0.7000
                               ***Turning on DIIS***
  2  -1170.4743598441  -0.377683719687 0.02113106  0.00022758  0.1206541 0.7000
  3  -1174.8386647550  -4.364304910957 0.05360664  0.00049797  0.0890438 0.0000
  4  -1171.0344106959   3.804254059116 0.00605785  0.00009186  0.0075965 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  -1171.27585576  -0.2414450663  0.000859  0.000859  0.003079  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.24823312   0.0276226431  0.000324  0.000456  0.003112  0.000038
  7  -1171.24836343  -0.0001303088  0.000127  0.000257  0.000998  0.000015
  8  -1171.24838349  -0.0000200653  0.000045  0.000042  0.000346  0.000004
  9  -1171.24838478  -0.0000012832  0.000010  0.000011  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.647065845 Eh
New exchange energy                            =   -177.647193604 Eh
Exchange energy change after final integration =     -0.000127758 Eh
Total energy after final integration           =  -1171.248512527 Eh
Final COS-X integration done in                =    41.192 sec

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

Total Energy       :        -1171.24851253 Eh          -31871.29233 eV

Components:
Nuclear Repulsion  :         2917.51218246 Eh           79389.54257 eV
Electronic Energy  :        -4088.76069499 Eh         -111260.83490 eV
One Electron Energy:        -7387.73195576 Eh         -201030.40670 eV
Two Electron Energy:         3298.97126077 Eh           89769.57180 eV
Max COSX asymmetry :            0.00000566 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.17110303 Eh          -63733.71587 eV
Kinetic Energy     :         1170.92259051 Eh           31862.42354 eV
Virial Ratio       :            2.00027835


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

  Last Energy change         ...    7.6461e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0447e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4637e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9040e-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     -11.216322      -305.2117 
   1   2.0000     -11.216008      -305.2031 
   2   2.0000     -11.215390      -305.1863 
   3   2.0000     -11.215176      -305.1805 
   4   2.0000     -11.214728      -305.1683 
   5   2.0000     -11.214439      -305.1604 
   6   2.0000     -11.213839      -305.1441 
   7   2.0000     -11.213396      -305.1320 
   8   2.0000     -11.212861      -305.1175 
   9   2.0000     -11.212574      -305.1097 
  10   2.0000     -11.211730      -305.0867 
  11   2.0000     -11.210409      -305.0507 
  12   2.0000     -11.209421      -305.0239 
  13   2.0000     -11.209408      -305.0235 
  14   2.0000     -11.208677      -305.0036 
  15   2.0000     -11.208347      -304.9946 
  16   2.0000     -11.207468      -304.9707 
  17   2.0000     -11.206874      -304.9545 
  18   2.0000     -11.206043      -304.9319 
  19   2.0000     -11.205850      -304.9267 
  20   2.0000     -11.205066      -304.9053 
  21   2.0000     -11.203766      -304.8700 
  22   2.0000     -11.203506      -304.8629 
  23   2.0000     -11.203343      -304.8585 
  24   2.0000     -11.203225      -304.8553 
  25   2.0000     -11.202587      -304.8379 
  26   2.0000     -11.202241      -304.8285 
  27   2.0000     -11.201624      -304.8117 
  28   2.0000     -11.200507      -304.7813 
  29   2.0000     -11.200031      -304.7683 
  30   2.0000      -1.122263       -30.5383 
  31   2.0000      -1.114635       -30.3308 
  32   2.0000      -1.112955       -30.2850 
  33   2.0000      -1.106316       -30.1044 
  34   2.0000      -1.098062       -29.8798 
  35   2.0000      -1.094312       -29.7777 
  36   2.0000      -0.974399       -26.5147 
  37   2.0000      -0.972816       -26.4717 
  38   2.0000      -0.964952       -26.2577 
  39   2.0000      -0.964527       -26.2461 
  40   2.0000      -0.962284       -26.1851 
  41   2.0000      -0.961249       -26.1569 
  42   2.0000      -0.957551       -26.0563 
  43   2.0000      -0.955575       -26.0025 
  44   2.0000      -0.955283       -25.9946 
  45   2.0000      -0.953175       -25.9372 
  46   2.0000      -0.950676       -25.8692 
  47   2.0000      -0.947172       -25.7739 
  48   2.0000      -0.784648       -21.3514 
  49   2.0000      -0.780992       -21.2519 
  50   2.0000      -0.778530       -21.1849 
  51   2.0000      -0.775707       -21.1081 
  52   2.0000      -0.774289       -21.0695 
  53   2.0000      -0.771626       -20.9970 
  54   2.0000      -0.771383       -20.9904 
  55   2.0000      -0.770536       -20.9674 
  56   2.0000      -0.768023       -20.8990 
  57   2.0000      -0.764553       -20.8046 
  58   2.0000      -0.760148       -20.6847 
  59   2.0000      -0.759502       -20.6671 
  60   2.0000      -0.672400       -18.2969 
  61   2.0000      -0.664091       -18.0708 
  62   2.0000      -0.658372       -17.9152 
  63   2.0000      -0.650002       -17.6875 
  64   2.0000      -0.647890       -17.6300 
  65   2.0000      -0.646292       -17.5865 
  66   2.0000      -0.644866       -17.5477 
  67   2.0000      -0.643522       -17.5111 
  68   2.0000      -0.640520       -17.4294 
  69   2.0000      -0.636647       -17.3240 
  70   2.0000      -0.632009       -17.1978 
  71   2.0000      -0.630131       -17.1467 
  72   2.0000      -0.585776       -15.9398 
  73   2.0000      -0.578145       -15.7321 
  74   2.0000      -0.577553       -15.7160 
  75   2.0000      -0.576193       -15.6790 
  76   2.0000      -0.572119       -15.5682 
  77   2.0000      -0.571526       -15.5520 
  78   2.0000      -0.570671       -15.5288 
  79   2.0000      -0.566783       -15.4230 
  80   2.0000      -0.565926       -15.3996 
  81   2.0000      -0.561953       -15.2915 
  82   2.0000      -0.558050       -15.1853 
  83   2.0000      -0.556955       -15.1555 
  84   2.0000      -0.492599       -13.4043 
  85   2.0000      -0.492097       -13.3907 
  86   2.0000      -0.486452       -13.2370 
  87   2.0000      -0.486318       -13.2334 
  88   2.0000      -0.484421       -13.1818 
  89   2.0000      -0.482065       -13.1177 
  90   2.0000      -0.481510       -13.1025 
  91   2.0000      -0.480775       -13.0826 
  92   2.0000      -0.477493       -12.9933 
  93   2.0000      -0.477233       -12.9862 
  94   2.0000      -0.477138       -12.9836 
  95   2.0000      -0.475207       -12.9310 
  96   2.0000      -0.471405       -12.8276 
  97   2.0000      -0.469659       -12.7801 
  98   2.0000      -0.467628       -12.7248 
  99   2.0000      -0.466331       -12.6895 
 100   2.0000      -0.465706       -12.6725 
 101   2.0000      -0.465408       -12.6644 
 102   2.0000      -0.461742       -12.5646 
 103   2.0000      -0.459474       -12.5029 
 104   2.0000      -0.459105       -12.4929 
 105   2.0000      -0.455323       -12.3900 
 106   2.0000      -0.453898       -12.3512 
 107   2.0000      -0.452922       -12.3246 
 108   2.0000      -0.447452       -12.1758 
 109   2.0000      -0.446658       -12.1542 
 110   2.0000      -0.445930       -12.1344 
 111   2.0000      -0.445522       -12.1233 
 112   2.0000      -0.442838       -12.0502 
 113   2.0000      -0.441498       -12.0138 
 114   2.0000      -0.438353       -11.9282 
 115   2.0000      -0.433412       -11.7938 
 116   2.0000      -0.432510       -11.7692 
 117   2.0000      -0.430171       -11.7056 
 118   2.0000      -0.429223       -11.6798 
 119   2.0000      -0.427609       -11.6358 
 120   0.0000       0.109373         2.9762 
 121   0.0000       0.123054         3.3485 
 122   0.0000       0.129547         3.5251 
 123   0.0000       0.133266         3.6264 
 124   0.0000       0.139696         3.8013 
 125   0.0000       0.143031         3.8921 
 126   0.0000       0.148917         4.0522 
 127   0.0000       0.149082         4.0567 
 128   0.0000       0.157119         4.2754 
 129   0.0000       0.158312         4.3079 
 130   0.0000       0.164034         4.4636 
 131   0.0000       0.165770         4.5108 
 132   0.0000       0.167279         4.5519 
 133   0.0000       0.170251         4.6328 
 134   0.0000       0.175105         4.7648 
 135   0.0000       0.180176         4.9028 
 136   0.0000       0.182454         4.9648 
 137   0.0000       0.183391         4.9903 
 138   0.0000       0.185540         5.0488 
 139   0.0000       0.188393         5.1264 
 140   0.0000       0.189373         5.1531 
 141   0.0000       0.190764         5.1909 
 142   0.0000       0.194486         5.2922 
 143   0.0000       0.197994         5.3877 
 144   0.0000       0.199361         5.4249 
 145   0.0000       0.200583         5.4581 
 146   0.0000       0.202799         5.5185 
 147   0.0000       0.206185         5.6106 
 148   0.0000       0.207757         5.6533 
 149   0.0000       0.212096         5.7714 
 150   0.0000       0.214481         5.8363 
 151   0.0000       0.218433         5.9439 
 152   0.0000       0.220042         5.9877 
 153   0.0000       0.222006         6.0411 
 154   0.0000       0.225865         6.1461 
 155   0.0000       0.231739         6.3059 
 156   0.0000       0.233408         6.3514 
 157   0.0000       0.236096         6.4245 
 158   0.0000       0.238946         6.5021 
 159   0.0000       0.244136         6.6433 
 160   0.0000       0.245461         6.6793 
 161   0.0000       0.251356         6.8397 
 162   0.0000       0.255157         6.9432 
 163   0.0000       0.257368         7.0033 
 164   0.0000       0.261859         7.1256 
 165   0.0000       0.265119         7.2143 
 166   0.0000       0.266728         7.2580 
 167   0.0000       0.270415         7.3584 
 168   0.0000       0.272378         7.4118 
 169   0.0000       0.273718         7.4482 
 170   0.0000       0.277218         7.5435 
 171   0.0000       0.279151         7.5961 
 172   0.0000       0.279804         7.6138 
 173   0.0000       0.282593         7.6897 
 174   0.0000       0.285127         7.7587 
 175   0.0000       0.286236         7.7889 
 176   0.0000       0.287454         7.8220 
 177   0.0000       0.290078         7.8934 
 178   0.0000       0.292419         7.9571 
 179   0.0000       0.293575         7.9886 
 180   0.0000       0.297036         8.0828 
 181   0.0000       0.298933         8.1344 
 182   0.0000       0.301365         8.2005 
 183   0.0000       0.303602         8.2614 
 184   0.0000       0.304743         8.2925 
 185   0.0000       0.305734         8.3194 
 186   0.0000       0.309409         8.4194 
 187   0.0000       0.311657         8.4806 
 188   0.0000       0.316559         8.6140 
 189   0.0000       0.317045         8.6272 
 190   0.0000       0.319783         8.7017 
 191   0.0000       0.321337         8.7440 
 192   0.0000       0.323790         8.8108 
 193   0.0000       0.326242         8.8775 
 194   0.0000       0.330744         9.0000 
 195   0.0000       0.334014         9.0890 
 196   0.0000       0.336310         9.1514 
 197   0.0000       0.343740         9.3536 
 198   0.0000       0.344654         9.3785 
 199   0.0000       0.345984         9.4147 
 200   0.0000       0.349245         9.5034 
 201   0.0000       0.350707         9.5432 
 202   0.0000       0.353613         9.6223 
 203   0.0000       0.360876         9.8199 
 204   0.0000       0.361656         9.8412 
 205   0.0000       0.364424         9.9165 
 206   0.0000       0.367057         9.9881 
 207   0.0000       0.369080        10.0432 
 208   0.0000       0.370107        10.0711 
 209   0.0000       0.377967        10.2850 
 210   0.0000       0.382201        10.4002 
 211   0.0000       0.383727        10.4417 
 212   0.0000       0.385384        10.4868 
 213   0.0000       0.390270        10.6198 
 214   0.0000       0.392167        10.6714 
 215   0.0000       0.393353        10.7037 
 216   0.0000       0.395503        10.7622 
 217   0.0000       0.399314        10.8659 
 218   0.0000       0.403817        10.9884 
 219   0.0000       0.407069        11.0769 
 220   0.0000       0.412578        11.2268 
 221   0.0000       0.415733        11.3127 
 222   0.0000       0.418215        11.3802 
 223   0.0000       0.419711        11.4209 
 224   0.0000       0.421884        11.4800 
 225   0.0000       0.426731        11.6119 
 226   0.0000       0.429232        11.6800 
 227   0.0000       0.431579        11.7439 
 228   0.0000       0.438573        11.9342 
 229   0.0000       0.441415        12.0115 
 230   0.0000       0.447943        12.1891 
 231   0.0000       0.453119        12.3300 
 232   0.0000       0.455487        12.3944 
 233   0.0000       0.458728        12.4826 
 234   0.0000       0.464767        12.6469 
 235   0.0000       0.468392        12.7456 
 236   0.0000       0.469702        12.7812 
 237   0.0000       0.474214        12.9040 
 238   0.0000       0.478219        13.0130 
 239   0.0000       0.482803        13.1377 
 240   0.0000       0.484026        13.1710 
 241   0.0000       0.493365        13.4252 
 242   0.0000       0.498066        13.5531 
 243   0.0000       0.499719        13.5980 
 244   0.0000       0.512636        13.9495 
 245   0.0000       0.512791        13.9537 
 246   0.0000       0.515430        14.0256 
 247   0.0000       0.522972        14.2308 
 248   0.0000       0.523391        14.2422 
 249   0.0000       0.526425        14.3248 
 250   0.0000       0.528295        14.3757 
 251   0.0000       0.532386        14.4870 
 252   0.0000       0.536105        14.5882 
 253   0.0000       0.537293        14.6205 
 254   0.0000       0.538333        14.6488 
 255   0.0000       0.540550        14.7091 
 256   0.0000       0.543996        14.8029 
 257   0.0000       0.546448        14.8696 
 258   0.0000       0.549707        14.9583 
 259   0.0000       0.550731        14.9861 
 260   0.0000       0.554026        15.0758 
 261   0.0000       0.555562        15.1176 
 262   0.0000       0.559633        15.2284 
 263   0.0000       0.562439        15.3047 
 264   0.0000       0.563455        15.3324 
 265   0.0000       0.566362        15.4115 
 266   0.0000       0.567798        15.4506 
 267   0.0000       0.571122        15.5410 
 268   0.0000       0.573392        15.6028 
 269   0.0000       0.573795        15.6138 
 270   0.0000       0.576202        15.6793 
 271   0.0000       0.579239        15.7619 
 272   0.0000       0.581313        15.8183 
 273   0.0000       0.582441        15.8490 
 274   0.0000       0.583954        15.8902 
 275   0.0000       0.585638        15.9360 
 276   0.0000       0.589534        16.0420 
 277   0.0000       0.590800        16.0765 
 278   0.0000       0.591808        16.1039 
 279   0.0000       0.592331        16.1182 
 280   0.0000       0.593674        16.1547 
 281   0.0000       0.597338        16.2544 
 282   0.0000       0.598828        16.2949 
 283   0.0000       0.601159        16.3584 
 284   0.0000       0.602344        16.3906 
 285   0.0000       0.603345        16.4179 
 286   0.0000       0.604364        16.4456 
 287   0.0000       0.607077        16.5194 
 288   0.0000       0.610020        16.5995 
 289   0.0000       0.611063        16.6279 
 290   0.0000       0.614034        16.7087 
 291   0.0000       0.618818        16.8389 
 292   0.0000       0.619120        16.8471 
 293   0.0000       0.620579        16.8868 
 294   0.0000       0.623537        16.9673 
 295   0.0000       0.624774        17.0010 
 296   0.0000       0.627070        17.0635 
 297   0.0000       0.627842        17.0844 
 298   0.0000       0.630864        17.1667 
 299   0.0000       0.632624        17.2146 
 300   0.0000       0.634298        17.2601 
 301   0.0000       0.636059        17.3081 
 302   0.0000       0.637437        17.3455 
 303   0.0000       0.640154        17.4195 
 304   0.0000       0.641296        17.4506 
 305   0.0000       0.642430        17.4814 
 306   0.0000       0.645094        17.5539 
 307   0.0000       0.647960        17.6319 
 308   0.0000       0.649791        17.6817 
 309   0.0000       0.652654        17.7596 
 310   0.0000       0.655879        17.8474 
 311   0.0000       0.659063        17.9340 
 312   0.0000       0.660396        17.9703 
 313   0.0000       0.661900        18.0112 
 314   0.0000       0.666183        18.1278 
 315   0.0000       0.667257        18.1570 
 316   0.0000       0.670559        18.2468 
 317   0.0000       0.673450        18.3255 
 318   0.0000       0.677541        18.4368 
 319   0.0000       0.678438        18.4612 
 320   0.0000       0.680171        18.5084 
 321   0.0000       0.686059        18.6686 
 322   0.0000       0.687964        18.7204 
 323   0.0000       0.689896        18.7730 
 324   0.0000       0.697180        18.9712 
 325   0.0000       0.698059        18.9952 
 326   0.0000       0.699295        19.0288 
 327   0.0000       0.701228        19.0814 
 328   0.0000       0.703685        19.1482 
 329   0.0000       0.707902        19.2630 
 330   0.0000       0.710080        19.3223 
 331   0.0000       0.710706        19.3393 
 332   0.0000       0.714400        19.4398 
 333   0.0000       0.718187        19.5429 
 334   0.0000       0.721010        19.6197 
 335   0.0000       0.722774        19.6677 
 336   0.0000       0.725328        19.7372 
 337   0.0000       0.728146        19.8139 
 338   0.0000       0.729375        19.8473 
 339   0.0000       0.730655        19.8821 
 340   0.0000       0.736051        20.0290 
 341   0.0000       0.738805        20.1039 
 342   0.0000       0.741301        20.1718 
 343   0.0000       0.743589        20.2341 
 344   0.0000       0.746303        20.3079 
 345   0.0000       0.748842        20.3770 
 346   0.0000       0.752046        20.4642 
 347   0.0000       0.757347        20.6085 
 348   0.0000       0.762596        20.7513 
 349   0.0000       0.765324        20.8255 
 350   0.0000       0.767723        20.8908 
 351   0.0000       0.777077        21.1454 
 352   0.0000       0.781518        21.2662 
 353   0.0000       0.783762        21.3273 
 354   0.0000       0.790650        21.5147 
 355   0.0000       0.794690        21.6246 
 356   0.0000       0.797544        21.7023 
 357   0.0000       0.804585        21.8939 
 358   0.0000       0.808692        22.0056 
 359   0.0000       0.817400        22.2426 
 360   0.0000       0.819038        22.2872 
 361   0.0000       0.828189        22.5362 
 362   0.0000       0.830481        22.5985 
 363   0.0000       0.834584        22.7102 
 364   0.0000       0.836256        22.7557 
 365   0.0000       0.839518        22.8444 
 366   0.0000       0.841357        22.8945 
 367   0.0000       0.845230        22.9999 
 368   0.0000       0.849018        23.1030 
 369   0.0000       0.849907        23.1271 
 370   0.0000       0.859233        23.3809 
 371   0.0000       0.864704        23.5298 
 372   0.0000       0.866873        23.5888 
 373   0.0000       0.871591        23.7172 
 374   0.0000       0.875393        23.8207 
 375   0.0000       0.880849        23.9691 
 376   0.0000       0.889030        24.1917 
 377   0.0000       0.891162        24.2498 
 378   0.0000       0.897228        24.4148 
 379   0.0000       0.900437        24.5021 
 380   0.0000       0.904065        24.6009 
 381   0.0000       0.911987        24.8164 
 382   0.0000       0.916764        24.9464 
 383   0.0000       0.919266        25.0145 
 384   0.0000       0.934043        25.4166 
 385   0.0000       0.942958        25.6592 
 386   0.0000       0.945764        25.7355 
 387   0.0000       0.949627        25.8407 
 388   0.0000       0.959712        26.1151 
 389   0.0000       0.962893        26.2017 
 390   0.0000       0.963417        26.2159 
 391   0.0000       0.974765        26.5247 
 392   0.0000       0.975407        26.5422 
 393   0.0000       0.993543        27.0357 
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 1185   0.0000       4.778158       130.0203 
 1186   0.0000       4.780414       130.0817 
 1187   0.0000       4.791524       130.3840 
 1188   0.0000       4.799844       130.6104 
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 1198   0.0000       4.878714       132.7566 
 1199   0.0000       4.886547       132.9697 
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 1205   0.0000       4.941144       134.4554 
 1206   0.0000       4.943465       134.5185 
 1207   0.0000       4.948433       134.6537 
 1208   0.0000       4.957309       134.8952 
 1209   0.0000       5.003204       136.1441 
 1210   0.0000       5.016226       136.4984 
 1211   0.0000       5.029586       136.8620 
 1212   0.0000       5.035808       137.0313 
 1213   0.0000       5.051845       137.4677 
 1214   0.0000       5.057844       137.6309 
 1215   0.0000       5.063558       137.7864 
 1216   0.0000       5.069005       137.9346 
 1217   0.0000       5.085738       138.3900 
 1218   0.0000       5.086802       138.4189 
 1219   0.0000       5.093043       138.5888 
 1220   0.0000       5.134309       139.7116 
 1221   0.0000       5.165990       140.5737 
 1222   0.0000       5.170355       140.6925 
 1223   0.0000       5.175311       140.8274 
 1224   0.0000       5.204353       141.6177 
 1225   0.0000       5.221370       142.0807 
 1226   0.0000       5.243512       142.6832 
 1227   0.0000       5.252332       142.9232 
 1228   0.0000       5.254739       142.9887 
 1229   0.0000       5.259639       143.1220 
 1230   0.0000       5.266741       143.3153 
 1231   0.0000       5.267938       143.3479 
 1232   0.0000       5.273237       143.4921 
 1233   0.0000       5.277509       143.6083 
 1234   0.0000       5.284710       143.8043 
 1235   0.0000       5.285936       143.8376 
 1236   0.0000       5.290395       143.9590 
 1237   0.0000       5.292233       144.0090 
 1238   0.0000       5.292727       144.0224 
 1239   0.0000       5.300428       144.2320 
 1240   0.0000       5.308622       144.4549 
 1241   0.0000       5.311679       144.5381 
 1242   0.0000       5.314299       144.6094 
 1243   0.0000       5.323591       144.8623 
 1244   0.0000       5.333167       145.1229 
 1245   0.0000       5.338192       145.2596 
 1246   0.0000       5.340605       145.3252 
 1247   0.0000       5.344929       145.4429 
 1248   0.0000       5.352599       145.6516 
 1249   0.0000       5.362493       145.9208 
 1250   0.0000       5.377498       146.3292 
 1251   0.0000       5.392704       146.7429 
 1252   0.0000       5.401739       146.9888 
 1253   0.0000       5.402292       147.0038 
 1254   0.0000       5.405875       147.1013 
 1255   0.0000       5.411798       147.2625 
 1256   0.0000       5.419508       147.4723 
 1257   0.0000       5.442408       148.0954 
 1258   0.0000       5.468222       148.7979 
 1259   0.0000       5.473599       148.9442 
 1260   0.0000      23.310496       634.3108 
 1261   0.0000      23.339317       635.0951 
 1262   0.0000      23.355992       635.5488 
 1263   0.0000      23.362977       635.7389 
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 1266   0.0000      23.531155       640.3153 
 1267   0.0000      23.568449       641.3301 
 1268   0.0000      23.576500       641.5492 
 1269   0.0000      23.586202       641.8132 
 1270   0.0000      23.602144       642.2470 
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 1277   0.0000      23.656585       643.7284 
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 1280   0.0000      23.710843       645.2048 
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 1282   0.0000      23.727229       645.6507 
 1283   0.0000      23.744566       646.1225 
 1284   0.0000      23.750602       646.2867 
 1285   0.0000      23.766308       646.7141 
 1286   0.0000      23.772898       646.8935 
 1287   0.0000      23.777115       647.0082 
 1288   0.0000      23.791712       647.4054 
 1289   0.0000      23.802938       647.7109 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.172889
   1 C :   -0.176159
   2 C :   -0.125790
   3 C :   -0.170065
   4 C :   -0.173478
   5 H :    0.094141
   6 H :    0.086237
   7 H :    0.097502
   8 H :    0.077609
   9 H :    0.086794
  10 H :    0.053079
  11 H :    0.082065
  12 H :    0.065250
  13 H :    0.096472
  14 H :    0.088346
  15 C :   -0.185235
  16 C :   -0.138229
  17 C :   -0.059486
  18 C :   -0.184234
  19 C :   -0.162369
  20 H :    0.090258
  21 H :    0.083583
  22 H :    0.035211
  23 H :    0.081828
  24 H :    0.011211
  25 H :    0.093561
  26 H :    0.072020
  27 H :    0.082085
  28 H :    0.075596
  29 H :    0.091041
  30 C :   -0.162258
  31 C :   -0.136350
  32 C :   -0.190725
  33 C :   -0.159063
  34 C :   -0.138504
  35 H :    0.084756
  36 H :    0.081963
  37 H :    0.097568
  38 H :    0.070910
  39 H :    0.087182
  40 H :    0.095337
  41 H :    0.064940
  42 H :    0.056575
  43 H :    0.088138
  44 H :    0.061059
  45 C :   -0.178465
  46 C :   -0.143478
  47 C :   -0.144273
  48 C :   -0.196247
  49 C :   -0.175390
  50 H :    0.071198
  51 H :    0.098845
  52 H :    0.081851
  53 H :    0.082085
  54 H :    0.090439
  55 H :    0.079832
  56 H :    0.083508
  57 H :    0.081356
  58 H :    0.084319
  59 H :    0.084961
  60 C :   -0.129240
  61 C :   -0.158011
  62 C :   -0.145657
  63 C :   -0.162099
  64 C :   -0.182692
  65 H :    0.092401
  66 H :    0.073218
  67 H :    0.067948
  68 H :    0.072710
  69 H :    0.073490
  70 H :    0.071531
  71 H :    0.071290
  72 H :    0.092525
  73 H :    0.093345
  74 H :    0.069967
  75 C :   -0.135606
  76 C :   -0.161487
  77 C :   -0.144617
  78 C :   -0.153005
  79 C :   -0.185222
  80 H :    0.091880
  81 H :    0.072229
  82 H :    0.072837
  83 H :    0.063142
  84 H :    0.066714
  85 H :    0.089749
  86 H :    0.074181
  87 H :    0.083488
  88 H :    0.075612
  89 H :    0.091357
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237125
   1 C :   -0.232597
   2 C :   -0.232281
   3 C :   -0.246117
   4 C :   -0.234629
   5 H :    0.116761
   6 H :    0.118191
   7 H :    0.125006
   8 H :    0.116761
   9 H :    0.112501
  10 H :    0.121952
  11 H :    0.124033
  12 H :    0.111577
  13 H :    0.121602
  14 H :    0.112721
  15 C :   -0.242241
  16 C :   -0.259085
  17 C :   -0.239219
  18 C :   -0.239266
  19 C :   -0.221910
  20 H :    0.111294
  21 H :    0.117974
  22 H :    0.126759
  23 H :    0.124392
  24 H :    0.121049
  25 H :    0.126065
  26 H :    0.114144
  27 H :    0.126646
  28 H :    0.123213
  29 H :    0.116946
  30 C :   -0.228876
  31 C :   -0.243047
  32 C :   -0.222738
  33 C :   -0.242362
  34 C :   -0.230739
  35 H :    0.114778
  36 H :    0.121844
  37 H :    0.118775
  38 H :    0.122825
  39 H :    0.112717
  40 H :    0.117285
  41 H :    0.106384
  42 H :    0.115906
  43 H :    0.111577
  44 H :    0.118938
  45 C :   -0.238029
  46 C :   -0.229065
  47 C :   -0.223165
  48 C :   -0.248302
  49 C :   -0.249627
  50 H :    0.121402
  51 H :    0.117530
  52 H :    0.122137
  53 H :    0.109824
  54 H :    0.113315
  55 H :    0.115317
  56 H :    0.118721
  57 H :    0.123671
  58 H :    0.120928
  59 H :    0.126412
  60 C :   -0.227813
  61 C :   -0.249047
  62 C :   -0.260937
  63 C :   -0.239403
  64 C :   -0.240921
  65 H :    0.117581
  66 H :    0.131677
  67 H :    0.120990
  68 H :    0.120812
  69 H :    0.129764
  70 H :    0.121036
  71 H :    0.125812
  72 H :    0.118657
  73 H :    0.114262
  74 H :    0.119028
  75 C :   -0.233474
  76 C :   -0.249562
  77 C :   -0.240241
  78 C :   -0.258824
  79 C :   -0.240041
  80 H :    0.121853
  81 H :    0.130184
  82 H :    0.115247
  83 H :    0.119658
  84 H :    0.132317
  85 H :    0.112113
  86 H :    0.131314
  87 H :    0.119176
  88 H :    0.124687
  89 H :    0.114639

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.762331  s :     2.762331
      pz      :     1.015400  p :     3.038480
      px      :     1.005065
      py      :     1.018016
      dz2     :     0.086977  d :     0.395132
      dxz     :     0.083706
      dyz     :     0.056591
      dx2y2   :     0.102378
      dxy     :     0.065481
      f0      :     0.003451  f :     0.041182
      f+1     :     0.007348
      f-1     :     0.005885
      f+2     :     0.005541
      f-2     :     0.007456
      f+3     :     0.004708
      f-3     :     0.006794
  1 C s       :     2.770777  s :     2.770777
      pz      :     1.002844  p :     3.023169
      px      :     1.003011
      py      :     1.017314
      dz2     :     0.090476  d :     0.397998
      dxz     :     0.084262
      dyz     :     0.071554
      dx2y2   :     0.040173
      dxy     :     0.111533
      f0      :     0.007008  f :     0.040652
      f+1     :     0.008613
      f-1     :     0.004045
      f+2     :     0.006458
      f-2     :     0.004709
      f+3     :     0.005961
      f-3     :     0.003858
  2 C s       :     2.758846  s :     2.758846
      pz      :     0.996612  p :     3.031400
      px      :     1.011755
      py      :     1.023033
      dz2     :     0.072016  d :     0.400910
      dxz     :     0.087535
      dyz     :     0.097541
      dx2y2   :     0.071873
      dxy     :     0.071945
      f0      :     0.007476  f :     0.041124
      f+1     :     0.006107
      f-1     :     0.004661
      f+2     :     0.007793
      f-2     :     0.003580
      f+3     :     0.005845
      f-3     :     0.005662
  3 C s       :     2.763142  s :     2.763142
      pz      :     1.015214  p :     3.026237
      px      :     1.007276
      py      :     1.003747
      dz2     :     0.067301  d :     0.414128
      dxz     :     0.109318
      dyz     :     0.056699
      dx2y2   :     0.105842
      dxy     :     0.074967
      f0      :     0.004692  f :     0.042611
      f+1     :     0.006386
      f-1     :     0.005177
      f+2     :     0.007125
      f-2     :     0.006053
      f+3     :     0.005253
      f-3     :     0.007926
  4 C s       :     2.779003  s :     2.779003
      pz      :     1.007094  p :     3.020279
      px      :     0.990155
      py      :     1.023030
      dz2     :     0.061651  d :     0.396109
      dxz     :     0.104861
      dyz     :     0.077649
      dx2y2   :     0.083175
      dxy     :     0.068773
      f0      :     0.007399  f :     0.039238
      f+1     :     0.005498
      f-1     :     0.003992
      f+2     :     0.005736
      f-2     :     0.005991
      f+3     :     0.005529
      f-3     :     0.005093
  5 H s       :     0.821174  s :     0.821174
      pz      :     0.014302  p :     0.062066
      px      :     0.013055
      py      :     0.034708
  6 H s       :     0.817206  s :     0.817206
      pz      :     0.030281  p :     0.064603
      px      :     0.014734
      py      :     0.019588
  7 H s       :     0.820396  s :     0.820396
      pz      :     0.014075  p :     0.054598
      px      :     0.016692
      py      :     0.023831
  8 H s       :     0.821333  s :     0.821333
      pz      :     0.014334  p :     0.061906
      px      :     0.022799
      py      :     0.024774
  9 H s       :     0.820113  s :     0.820113
      pz      :     0.017564  p :     0.067385
      px      :     0.018206
      py      :     0.031615
 10 H s       :     0.817070  s :     0.817070
      pz      :     0.024483  p :     0.060978
      px      :     0.013754
      py      :     0.022741
 11 H s       :     0.822886  s :     0.822886
      pz      :     0.013247  p :     0.053081
      px      :     0.011572
      py      :     0.028263
 12 H s       :     0.819822  s :     0.819822
      pz      :     0.027676  p :     0.068601
      px      :     0.023367
      py      :     0.017558
 13 H s       :     0.825974  s :     0.825974
      pz      :     0.016287  p :     0.052425
      px      :     0.023296
      py      :     0.012842
 14 H s       :     0.821125  s :     0.821125
      pz      :     0.019420  p :     0.066154
      px      :     0.015847
      py      :     0.030886
 15 C s       :     2.760395  s :     2.760395
      pz      :     0.996631  p :     3.035671
      px      :     1.019549
      py      :     1.019491
      dz2     :     0.087452  d :     0.403962
      dxz     :     0.102729
      dyz     :     0.047309
      dx2y2   :     0.095845
      dxy     :     0.070627
      f0      :     0.006394  f :     0.042213
      f+1     :     0.007030
      f-1     :     0.005503
      f+2     :     0.005651
      f-2     :     0.005301
      f+3     :     0.004257
      f-3     :     0.008077
 16 C s       :     2.760459  s :     2.760459
      pz      :     0.994825  p :     3.019706
      px      :     1.013534
      py      :     1.011347
      dz2     :     0.083089  d :     0.434440
      dxz     :     0.113372
      dyz     :     0.086307
      dx2y2   :     0.060797
      dxy     :     0.090876
      f0      :     0.008896  f :     0.044479
      f+1     :     0.008227
      f-1     :     0.004623
      f+2     :     0.005843
      f-2     :     0.005893
      f+3     :     0.006207
      f-3     :     0.004790
 17 C s       :     2.767511  s :     2.767511
      pz      :     1.007119  p :     3.029002
      px      :     1.006945
      py      :     1.014937
      dz2     :     0.103542  d :     0.400445
      dxz     :     0.094196
      dyz     :     0.065647
      dx2y2   :     0.046912
      dxy     :     0.090148
      f0      :     0.005663  f :     0.042262
      f+1     :     0.010246
      f-1     :     0.007709
      f+2     :     0.005731
      f-2     :     0.004780
      f+3     :     0.005219
      f-3     :     0.002915
 18 C s       :     2.781623  s :     2.781623
      pz      :     1.002569  p :     3.028022
      px      :     1.012296
      py      :     1.013158
      dz2     :     0.061480  d :     0.389907
      dxz     :     0.098792
      dyz     :     0.086532
      dx2y2   :     0.088878
      dxy     :     0.054226
      f0      :     0.005261  f :     0.039713
      f+1     :     0.010894
      f-1     :     0.002553
      f+2     :     0.005280
      f-2     :     0.005236
      f+3     :     0.003170
      f-3     :     0.007320
 19 C s       :     2.796379  s :     2.796379
      pz      :     0.993874  p :     3.015967
      px      :     0.999983
      py      :     1.022111
      dz2     :     0.094097  d :     0.372926
      dxz     :     0.093831
      dyz     :     0.060566
      dx2y2   :     0.043777
      dxy     :     0.080656
      f0      :     0.007302  f :     0.036637
      f+1     :     0.006191
      f-1     :     0.004515
      f+2     :     0.006712
      f-2     :     0.005623
      f+3     :     0.004020
      f-3     :     0.002273
 20 H s       :     0.822466  s :     0.822466
      pz      :     0.029200  p :     0.066240
      px      :     0.017794
      py      :     0.019245
 21 H s       :     0.822236  s :     0.822236
      pz      :     0.013318  p :     0.059790
      px      :     0.013238
      py      :     0.033234
 22 H s       :     0.812009  s :     0.812009
      pz      :     0.015856  p :     0.061231
      px      :     0.019075
      py      :     0.026300
 23 H s       :     0.822158  s :     0.822158
      pz      :     0.015901  p :     0.053450
      px      :     0.013098
      py      :     0.024451
 24 H s       :     0.813214  s :     0.813214
      pz      :     0.015670  p :     0.065737
      px      :     0.016507
      py      :     0.033559
 25 H s       :     0.818230  s :     0.818230
      pz      :     0.012701  p :     0.055705
      px      :     0.019762
      py      :     0.023242
 26 H s       :     0.822069  s :     0.822069
      pz      :     0.025759  p :     0.063787
      px      :     0.014042
      py      :     0.023986
 27 H s       :     0.822112  s :     0.822112
      pz      :     0.012926  p :     0.051242
      px      :     0.010134
      py      :     0.028182
 28 H s       :     0.824559  s :     0.824559
      pz      :     0.012459  p :     0.052228
      px      :     0.019919
      py      :     0.019850
 29 H s       :     0.823123  s :     0.823123
      pz      :     0.013671  p :     0.059931
      px      :     0.015953
      py      :     0.030307
 30 C s       :     2.784652  s :     2.784652
      pz      :     0.999673  p :     3.025392
      px      :     1.004008
      py      :     1.021710
      dz2     :     0.079711  d :     0.381269
      dxz     :     0.090162
      dyz     :     0.075068
      dx2y2   :     0.036349
      dxy     :     0.099980
      f0      :     0.007201  f :     0.037563
      f+1     :     0.007460
      f-1     :     0.003113
      f+2     :     0.007052
      f-2     :     0.004769
      f+3     :     0.004342
      f-3     :     0.003627
 31 C s       :     2.776339  s :     2.776339
      pz      :     1.006318  p :     3.033563
      px      :     1.007768
      py      :     1.019477
      dz2     :     0.046942  d :     0.394403
      dxz     :     0.095317
      dyz     :     0.104816
      dx2y2   :     0.076831
      dxy     :     0.070497
      f0      :     0.005252  f :     0.038742
      f+1     :     0.008780
      f-1     :     0.002469
      f+2     :     0.005557
      f-2     :     0.005906
      f+3     :     0.006735
      f-3     :     0.004043
 32 C s       :     2.790765  s :     2.790765
      pz      :     0.999991  p :     3.034014
      px      :     1.010922
      py      :     1.023101
      dz2     :     0.066379  d :     0.363054
      dxz     :     0.088712
      dyz     :     0.072603
      dx2y2   :     0.105165
      dxy     :     0.030197
      f0      :     0.006434  f :     0.034904
      f+1     :     0.004718
      f-1     :     0.004078
      f+2     :     0.005211
      f-2     :     0.006558
      f+3     :     0.003392
      f-3     :     0.004513
 33 C s       :     2.773818  s :     2.773818
      pz      :     1.003396  p :     3.046368
      px      :     1.014384
      py      :     1.028588
      dz2     :     0.097152  d :     0.385134
      dxz     :     0.076195
      dyz     :     0.049674
      dx2y2   :     0.063698
      dxy     :     0.098415
      f0      :     0.005425  f :     0.037042
      f+1     :     0.005864
      f-1     :     0.004856
      f+2     :     0.005803
      f-2     :     0.003213
      f+3     :     0.007711
      f-3     :     0.004169
 34 C s       :     2.774738  s :     2.774738
      pz      :     0.999293  p :     3.032511
      px      :     1.010637
      py      :     1.022582
      dz2     :     0.090596  d :     0.384696
      dxz     :     0.100673
      dyz     :     0.041844
      dx2y2   :     0.088481
      dxy     :     0.063101
      f0      :     0.005773  f :     0.038793
      f+1     :     0.006382
      f-1     :     0.005819
      f+2     :     0.003938
      f-2     :     0.005704
      f+3     :     0.003784
      f-3     :     0.007395
 35 H s       :     0.824328  s :     0.824328
      pz      :     0.017552  p :     0.060893
      px      :     0.017313
      py      :     0.026028
 36 H s       :     0.822573  s :     0.822573
      pz      :     0.013454  p :     0.055584
      px      :     0.021416
      py      :     0.020714
 37 H s       :     0.821380  s :     0.821380
      pz      :     0.019824  p :     0.059846
      px      :     0.013042
      py      :     0.026979
 38 H s       :     0.816796  s :     0.816796
      pz      :     0.020005  p :     0.060379
      px      :     0.015903
      py      :     0.024471
 39 H s       :     0.824322  s :     0.824322
      pz      :     0.015188  p :     0.062960
      px      :     0.013714
      py      :     0.034058
 40 H s       :     0.824002  s :     0.824002
      pz      :     0.017156  p :     0.058714
      px      :     0.029205
      py      :     0.012353
 41 H s       :     0.827474  s :     0.827474
      pz      :     0.032628  p :     0.066141
      px      :     0.016286
      py      :     0.017227
 42 H s       :     0.821349  s :     0.821349
      pz      :     0.014856  p :     0.062745
      px      :     0.020372
      py      :     0.027516
 43 H s       :     0.824029  s :     0.824029
      pz      :     0.029016  p :     0.064393
      px      :     0.017751
      py      :     0.017626
 44 H s       :     0.821171  s :     0.821171
      pz      :     0.012947  p :     0.059892
      px      :     0.012816
      py      :     0.034128
 45 C s       :     2.791164  s :     2.791164
      pz      :     1.008281  p :     3.027458
      px      :     1.007038
      py      :     1.012138
      dz2     :     0.082850  d :     0.381455
      dxz     :     0.100143
      dyz     :     0.051874
      dx2y2   :     0.085844
      dxy     :     0.060744
      f0      :     0.004703  f :     0.037953
      f+1     :     0.007151
      f-1     :     0.005359
      f+2     :     0.004409
      f-2     :     0.006551
      f+3     :     0.003879
      f-3     :     0.005900
 46 C s       :     2.787540  s :     2.787540
      pz      :     1.019193  p :     3.028615
      px      :     1.007606
      py      :     1.001816
      dz2     :     0.098232  d :     0.376403
      dxz     :     0.050803
      dyz     :     0.049094
      dx2y2   :     0.077827
      dxy     :     0.100447
      f0      :     0.005379  f :     0.036508
      f+1     :     0.002790
      f-1     :     0.003601
      f+2     :     0.007163
      f-2     :     0.005558
      f+3     :     0.006767
      f-3     :     0.005250
 47 C s       :     2.783093  s :     2.783093
      pz      :     1.011848  p :     3.034091
      px      :     1.016321
      py      :     1.005923
      dz2     :     0.068171  d :     0.369530
      dxz     :     0.060069
      dyz     :     0.101904
      dx2y2   :     0.094304
      dxy     :     0.045082
      f0      :     0.006410  f :     0.036451
      f+1     :     0.004552
      f-1     :     0.005070
      f+2     :     0.004711
      f-2     :     0.006518
      f+3     :     0.005561
      f-3     :     0.003629
 48 C s       :     2.785415  s :     2.785415
      pz      :     1.005719  p :     3.025384
      px      :     1.014151
      py      :     1.005514
      dz2     :     0.079109  d :     0.398474
      dxz     :     0.104323
      dyz     :     0.056593
      dx2y2   :     0.090282
      dxy     :     0.068167
      f0      :     0.005115  f :     0.039030
      f+1     :     0.006349
      f-1     :     0.005426
      f+2     :     0.003787
      f-2     :     0.007553
      f+3     :     0.006825
      f-3     :     0.003975
 49 C s       :     2.782549  s :     2.782549
      pz      :     1.012935  p :     3.032026
      px      :     1.007512
      py      :     1.011579
      dz2     :     0.077611  d :     0.395124
      dxz     :     0.061320
      dyz     :     0.096336
      dx2y2   :     0.062289
      dxy     :     0.097569
      f0      :     0.005309  f :     0.039928
      f+1     :     0.006383
      f-1     :     0.005327
      f+2     :     0.006057
      f-2     :     0.005489
      f+3     :     0.004977
      f-3     :     0.006386
 50 H s       :     0.821646  s :     0.821646
      pz      :     0.024432  p :     0.056951
      px      :     0.018398
      py      :     0.014122
 51 H s       :     0.825229  s :     0.825229
      pz      :     0.011748  p :     0.057241
      px      :     0.012692
      py      :     0.032801
 52 H s       :     0.820849  s :     0.820849
      pz      :     0.013881  p :     0.057014
      px      :     0.018553
      py      :     0.024580
 53 H s       :     0.824392  s :     0.824392
      pz      :     0.036719  p :     0.065784
      px      :     0.014925
      py      :     0.014140
 54 H s       :     0.823747  s :     0.823747
      pz      :     0.015172  p :     0.062938
      px      :     0.034344
      py      :     0.013422
 55 H s       :     0.822260  s :     0.822260
      pz      :     0.020924  p :     0.062423
      px      :     0.015282
      py      :     0.026218
 56 H s       :     0.822655  s :     0.822655
      pz      :     0.026550  p :     0.058624
      px      :     0.017717
      py      :     0.014357
 57 H s       :     0.823447  s :     0.823447
      pz      :     0.011311  p :     0.052883
      px      :     0.011549
      py      :     0.030023
 58 H s       :     0.820410  s :     0.820410
      pz      :     0.025305  p :     0.058661
      px      :     0.012616
      py      :     0.020740
 59 H s       :     0.819931  s :     0.819931
      pz      :     0.011263  p :     0.053656
      px      :     0.024198
      py      :     0.018196
 60 C s       :     2.784233  s :     2.784233
      pz      :     1.005777  p :     3.020970
      px      :     1.004249
      py      :     1.010944
      dz2     :     0.087055  d :     0.383523
      dxz     :     0.077937
      dyz     :     0.082093
      dx2y2   :     0.044279
      dxy     :     0.092158
      f0      :     0.007365  f :     0.039088
      f+1     :     0.008424
      f-1     :     0.004061
      f+2     :     0.006336
      f-2     :     0.003688
      f+3     :     0.005851
      f-3     :     0.003363
 61 C s       :     2.771167  s :     2.771167
      pz      :     1.006193  p :     3.020575
      px      :     1.006198
      py      :     1.008184
      dz2     :     0.065026  d :     0.415073
      dxz     :     0.093837
      dyz     :     0.115107
      dx2y2   :     0.069735
      dxy     :     0.071368
      f0      :     0.009776  f :     0.042231
      f+1     :     0.006883
      f-1     :     0.003636
      f+2     :     0.006599
      f-2     :     0.005883
      f+3     :     0.005554
      f-3     :     0.003901
 62 C s       :     2.752691  s :     2.752691
      pz      :     1.019669  p :     3.028116
      px      :     1.006173
      py      :     1.002274
      dz2     :     0.123812  d :     0.434404
      dxz     :     0.081195
      dyz     :     0.089469
      dx2y2   :     0.112032
      dxy     :     0.027896
      f0      :     0.008377  f :     0.045726
      f+1     :     0.008518
      f-1     :     0.007737
      f+2     :     0.006017
      f-2     :     0.008317
      f+3     :     0.003041
      f-3     :     0.003718
 63 C s       :     2.771812  s :     2.771812
      pz      :     1.000286  p :     3.018658
      px      :     1.003529
      py      :     1.014843
      dz2     :     0.066487  d :     0.406613
      dxz     :     0.087821
      dyz     :     0.103559
      dx2y2   :     0.064291
      dxy     :     0.084455
      f0      :     0.007237  f :     0.042319
      f+1     :     0.006190
      f-1     :     0.005396
      f+2     :     0.006965
      f-2     :     0.005505
      f+3     :     0.007327
      f-3     :     0.003700
 64 C s       :     2.776578  s :     2.776578
      pz      :     1.004538  p :     3.028406
      px      :     1.005346
      py      :     1.018522
      dz2     :     0.086789  d :     0.396242
      dxz     :     0.108072
      dyz     :     0.053679
      dx2y2   :     0.101232
      dxy     :     0.046470
      f0      :     0.006382  f :     0.039695
      f+1     :     0.006083
      f-1     :     0.007395
      f+2     :     0.004817
      f-2     :     0.005138
      f+3     :     0.005530
      f-3     :     0.004349
 65 H s       :     0.820521  s :     0.820521
      pz      :     0.023148  p :     0.061898
      px      :     0.014661
      py      :     0.024089
 66 H s       :     0.813997  s :     0.813997
      pz      :     0.011978  p :     0.054326
      px      :     0.018158
      py      :     0.024189
 67 H s       :     0.821536  s :     0.821536
      pz      :     0.018476  p :     0.057475
      px      :     0.012079
      py      :     0.026920
 68 H s       :     0.824206  s :     0.824206
      pz      :     0.016981  p :     0.054982
      px      :     0.016628
      py      :     0.021373
 69 H s       :     0.814700  s :     0.814700
      pz      :     0.012361  p :     0.055536
      px      :     0.012528
      py      :     0.030647
 70 H s       :     0.816850  s :     0.816850
      pz      :     0.013665  p :     0.062114
      px      :     0.033990
      py      :     0.014459
 71 H s       :     0.819251  s :     0.819251
      pz      :     0.020794  p :     0.054937
      px      :     0.014282
      py      :     0.019861
 72 H s       :     0.822921  s :     0.822921
      pz      :     0.016688  p :     0.058422
      px      :     0.019261
      py      :     0.022474
 73 H s       :     0.825183  s :     0.825183
      pz      :     0.018832  p :     0.060555
      px      :     0.028351
      py      :     0.013372
 74 H s       :     0.820437  s :     0.820437
      pz      :     0.013262  p :     0.060535
      px      :     0.014984
      py      :     0.032289
 75 C s       :     2.767920  s :     2.767920
      pz      :     1.001082  p :     3.020358
      px      :     1.000062
      py      :     1.019215
      dz2     :     0.095149  d :     0.402655
      dxz     :     0.075705
      dyz     :     0.064629
      dx2y2   :     0.063883
      dxy     :     0.103289
      f0      :     0.003379  f :     0.042542
      f+1     :     0.007565
      f-1     :     0.007534
      f+2     :     0.006103
      f-2     :     0.005629
      f+3     :     0.006644
      f-3     :     0.005687
 76 C s       :     2.763360  s :     2.763360
      pz      :     1.002119  p :     3.021994
      px      :     1.007619
      py      :     1.012256
      dz2     :     0.103175  d :     0.420386
      dxz     :     0.067449
      dyz     :     0.094997
      dx2y2   :     0.117742
      dxy     :     0.037023
      f0      :     0.006437  f :     0.043821
      f+1     :     0.009498
      f-1     :     0.007361
      f+2     :     0.005911
      f-2     :     0.005932
      f+3     :     0.004252
      f-3     :     0.004431
 77 C s       :     2.753402  s :     2.753402
      pz      :     0.999660  p :     3.026524
      px      :     1.013337
      py      :     1.013527
      dz2     :     0.074921  d :     0.416315
      dxz     :     0.095345
      dyz     :     0.093927
      dx2y2   :     0.072164
      dxy     :     0.079959
      f0      :     0.009584  f :     0.044000
      f+1     :     0.006540
      f-1     :     0.004735
      f+2     :     0.005000
      f-2     :     0.006360
      f+3     :     0.006931
      f-3     :     0.004850
 78 C s       :     2.759899  s :     2.759899
      pz      :     0.995469  p :     3.012765
      px      :     1.010121
      py      :     1.007175
      dz2     :     0.091208  d :     0.439876
      dxz     :     0.075249
      dyz     :     0.103591
      dx2y2   :     0.069097
      dxy     :     0.100731
      f0      :     0.008152  f :     0.046285
      f+1     :     0.007383
      f-1     :     0.005544
      f+2     :     0.008270
      f-2     :     0.005255
      f+3     :     0.006284
      f-3     :     0.005396
 79 C s       :     2.760816  s :     2.760816
      pz      :     1.014378  p :     3.026593
      px      :     1.003555
      py      :     1.008660
      dz2     :     0.095555  d :     0.409959
      dxz     :     0.099619
      dyz     :     0.070209
      dx2y2   :     0.108884
      dxy     :     0.035692
      f0      :     0.009391  f :     0.042673
      f+1     :     0.005807
      f-1     :     0.006153
      f+2     :     0.005181
      f-2     :     0.007636
      f+3     :     0.003985
      f-3     :     0.004520
 80 H s       :     0.819287  s :     0.819287
      pz      :     0.029698  p :     0.058860
      px      :     0.013367
      py      :     0.015795
 81 H s       :     0.811820  s :     0.811820
      pz      :     0.012302  p :     0.057996
      px      :     0.022220
      py      :     0.023474
 82 H s       :     0.822571  s :     0.822571
      pz      :     0.013675  p :     0.062182
      px      :     0.034623
      py      :     0.013884
 83 H s       :     0.824259  s :     0.824259
      pz      :     0.014840  p :     0.056083
      px      :     0.012557
      py      :     0.028686
 84 H s       :     0.808418  s :     0.808418
      pz      :     0.016445  p :     0.059265
      px      :     0.021267
      py      :     0.021553
 85 H s       :     0.821394  s :     0.821394
      pz      :     0.020415  p :     0.066493
      px      :     0.014842
      py      :     0.031236
 86 H s       :     0.820253  s :     0.820253
      pz      :     0.019846  p :     0.048434
      px      :     0.009397
      py      :     0.019191
 87 H s       :     0.820999  s :     0.820999
      pz      :     0.013674  p :     0.059825
      px      :     0.025977
      py      :     0.020174
 88 H s       :     0.817470  s :     0.817470
      pz      :     0.013303  p :     0.057843
      px      :     0.013123
      py      :     0.031417
 89 H s       :     0.821474  s :     0.821474
      pz      :     0.016374  p :     0.063887
      px      :     0.032126
      py      :     0.015387


                      *****************************
                      * 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      6.1729     6.0000    -0.1729     3.9087     3.9087     0.0000
  1 C      6.1762     6.0000    -0.1762     3.8995     3.8995     0.0000
  2 C      6.1258     6.0000    -0.1258     3.9079     3.9079    -0.0000
  3 C      6.1701     6.0000    -0.1701     3.8915     3.8915    -0.0000
  4 C      6.1735     6.0000    -0.1735     3.8688     3.8688     0.0000
  5 H      0.9059     1.0000     0.0941     0.9690     0.9690     0.0000
  6 H      0.9138     1.0000     0.0862     0.9789     0.9789     0.0000
  7 H      0.9025     1.0000     0.0975     0.9706     0.9706     0.0000
  8 H      0.9224     1.0000     0.0776     0.9777     0.9777     0.0000
  9 H      0.9132     1.0000     0.0868     0.9861     0.9861     0.0000
 10 H      0.9469     1.0000     0.0531     0.9881     0.9881     0.0000
 11 H      0.9179     1.0000     0.0821     0.9744     0.9744    -0.0000
 12 H      0.9348     1.0000     0.0652     0.9912     0.9912     0.0000
 13 H      0.9035     1.0000     0.0965     0.9712     0.9712     0.0000
 14 H      0.9117     1.0000     0.0883     0.9625     0.9625     0.0000
 15 C      6.1852     6.0000    -0.1852     3.9232     3.9232    -0.0000
 16 C      6.1382     6.0000    -0.1382     3.8914     3.8914     0.0000
 17 C      6.0595     6.0000    -0.0595     3.8822     3.8822     0.0000
 18 C      6.1842     6.0000    -0.1842     3.9079     3.9079    -0.0000
 19 C      6.1624     6.0000    -0.1624     3.8902     3.8902    -0.0000
 20 H      0.9097     1.0000     0.0903     0.9828     0.9828     0.0000
 21 H      0.9164     1.0000     0.0836     0.9674     0.9674     0.0000
 22 H      0.9648     1.0000     0.0352     0.9823     0.9823     0.0000
 23 H      0.9182     1.0000     0.0818     0.9720     0.9720     0.0000
 24 H      0.9888     1.0000     0.0112     1.0013     1.0013     0.0000
 25 H      0.9064     1.0000     0.0936     0.9735     0.9735     0.0000
 26 H      0.9280     1.0000     0.0720     0.9814     0.9814     0.0000
 27 H      0.9179     1.0000     0.0821     0.9749     0.9749    -0.0000
 28 H      0.9244     1.0000     0.0756     0.9769     0.9769    -0.0000
 29 H      0.9090     1.0000     0.0910     0.9755     0.9755    -0.0000
 30 C      6.1623     6.0000    -0.1623     3.9315     3.9315    -0.0000
 31 C      6.1363     6.0000    -0.1363     3.8986     3.8986    -0.0000
 32 C      6.1907     6.0000    -0.1907     3.8861     3.8861    -0.0000
 33 C      6.1591     6.0000    -0.1591     3.8957     3.8957    -0.0000
 34 C      6.1385     6.0000    -0.1385     3.8990     3.8990    -0.0000
 35 H      0.9152     1.0000     0.0848     0.9764     0.9764     0.0000
 36 H      0.9180     1.0000     0.0820     0.9762     0.9762    -0.0000
 37 H      0.9024     1.0000     0.0976     0.9752     0.9752    -0.0000
 38 H      0.9291     1.0000     0.0709     0.9809     0.9809    -0.0000
 39 H      0.9128     1.0000     0.0872     0.9809     0.9809    -0.0000
 40 H      0.9047     1.0000     0.0953     0.9756     0.9756    -0.0000
 41 H      0.9351     1.0000     0.0649     0.9819     0.9819    -0.0000
 42 H      0.9434     1.0000     0.0566     0.9831     0.9831    -0.0000
 43 H      0.9119     1.0000     0.0881     0.9750     0.9750    -0.0000
 44 H      0.9389     1.0000     0.0611     0.9900     0.9900    -0.0000
 45 C      6.1785     6.0000    -0.1785     3.8908     3.8908    -0.0000
 46 C      6.1435     6.0000    -0.1435     3.8878     3.8878     0.0000
 47 C      6.1443     6.0000    -0.1443     3.9044     3.9044    -0.0000
 48 C      6.1962     6.0000    -0.1962     3.8808     3.8808     0.0000
 49 C      6.1754     6.0000    -0.1754     3.8910     3.8910     0.0000
 50 H      0.9288     1.0000     0.0712     0.9766     0.9766     0.0000
 51 H      0.9012     1.0000     0.0988     0.9735     0.9735    -0.0000
 52 H      0.9181     1.0000     0.0819     0.9771     0.9771     0.0000
 53 H      0.9179     1.0000     0.0821     0.9809     0.9809     0.0000
 54 H      0.9096     1.0000     0.0904     0.9804     0.9804    -0.0000
 55 H      0.9202     1.0000     0.0798     0.9777     0.9777     0.0000
 56 H      0.9165     1.0000     0.0835     0.9736     0.9736     0.0000
 57 H      0.9186     1.0000     0.0814     0.9720     0.9720     0.0000
 58 H      0.9157     1.0000     0.0843     0.9782     0.9782     0.0000
 59 H      0.9150     1.0000     0.0850     0.9725     0.9725     0.0000
 60 C      6.1292     6.0000    -0.1292     3.9161     3.9161    -0.0000
 61 C      6.1580     6.0000    -0.1580     3.9056     3.9056     0.0000
 62 C      6.1457     6.0000    -0.1457     3.8941     3.8941    -0.0000
 63 C      6.1621     6.0000    -0.1621     3.8943     3.8943    -0.0000
 64 C      6.1827     6.0000    -0.1827     3.8964     3.8964     0.0000
 65 H      0.9076     1.0000     0.0924     0.9775     0.9775     0.0000
 66 H      0.9268     1.0000     0.0732     0.9795     0.9795     0.0000
 67 H      0.9321     1.0000     0.0679     0.9806     0.9806     0.0000
 68 H      0.9273     1.0000     0.0727     0.9753     0.9753     0.0000
 69 H      0.9265     1.0000     0.0735     0.9775     0.9775    -0.0000
 70 H      0.9285     1.0000     0.0715     0.9916     0.9916    -0.0000
 71 H      0.9287     1.0000     0.0713     0.9753     0.9753     0.0000
 72 H      0.9075     1.0000     0.0925     0.9733     0.9733    -0.0000
 73 H      0.9067     1.0000     0.0933     0.9734     0.9734     0.0000
 74 H      0.9300     1.0000     0.0700     0.9774     0.9774     0.0000
 75 C      6.1356     6.0000    -0.1356     3.9144     3.9144    -0.0000
 76 C      6.1615     6.0000    -0.1615     3.8684     3.8684     0.0000
 77 C      6.1446     6.0000    -0.1446     3.9084     3.9084    -0.0000
 78 C      6.1530     6.0000    -0.1530     3.8966     3.8966     0.0000
 79 C      6.1852     6.0000    -0.1852     3.9173     3.9173    -0.0000
 80 H      0.9081     1.0000     0.0919     0.9756     0.9756    -0.0000
 81 H      0.9278     1.0000     0.0722     0.9770     0.9770    -0.0000
 82 H      0.9272     1.0000     0.0728     0.9795     0.9795     0.0000
 83 H      0.9369     1.0000     0.0631     0.9769     0.9769     0.0000
 84 H      0.9333     1.0000     0.0667     0.9794     0.9794     0.0000
 85 H      0.9103     1.0000     0.0897     0.9787     0.9787    -0.0000
 86 H      0.9258     1.0000     0.0742     0.9704     0.9704    -0.0000
 87 H      0.9165     1.0000     0.0835     0.9744     0.9744     0.0000
 88 H      0.9244     1.0000     0.0756     0.9721     0.9721    -0.0000
 89 H      0.9086     1.0000     0.0914     0.9780     0.9780    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9741 B(  0-C ,  4-C ) :   0.9667 B(  0-C ,  5-H ) :   0.9926 
B(  0-C ,  6-H ) :   0.9907 B(  1-C ,  2-C ) :   0.9706 B(  1-C ,  7-H ) :   0.9836 
B(  1-C ,  8-H ) :   0.9995 B(  2-C ,  3-C ) :   0.9799 B(  2-C ,  9-H ) :   0.9933 
B(  2-C , 10-H ) :   0.9963 B(  3-C ,  4-C ) :   0.9619 B(  3-C , 11-H ) :   0.9828 
B(  3-C , 12-H ) :   1.0036 B(  4-C , 13-H ) :   0.9808 B(  4-C , 14-H ) :   0.9997 
B( 15-C , 16-C ) :   0.9673 B( 15-C , 19-C ) :   0.9799 B( 15-C , 20-H ) :   0.9890 
B( 15-C , 21-H ) :   0.9976 B( 16-C , 17-C ) :   0.9810 B( 16-C , 22-H ) :   1.0047 
B( 16-C , 23-H ) :   0.9801 B( 17-C , 18-C ) :   0.9578 B( 17-C , 24-H ) :   1.0021 
B( 17-C , 25-H ) :   0.9801 B( 18-C , 19-C ) :   0.9810 B( 18-C , 26-H ) :   0.9966 
B( 18-C , 27-H ) :   0.9863 B( 19-C , 28-H ) :   0.9884 B( 19-C , 29-H ) :   0.9875 
B( 30-C , 31-C ) :   0.9822 B( 30-C , 34-C ) :   0.9725 B( 30-C , 35-H ) :   0.9947 
B( 30-C , 36-H ) :   0.9917 B( 31-C , 32-C ) :   0.9714 B( 31-C , 37-H ) :   0.9877 
B( 31-C , 38-H ) :   0.9979 B( 32-C , 33-C ) :   0.9629 B( 32-C , 39-H ) :   0.9926 
B( 32-C , 40-H ) :   0.9887 B( 33-C , 34-C ) :   0.9754 B( 33-C , 41-H ) :   0.9974 
B( 33-C , 42-H ) :   1.0059 B( 34-C , 43-H ) :   0.9939 B( 34-C , 44-H ) :   1.0014 
B( 45-C , 46-C ) :   0.9656 B( 45-C , 49-C ) :   0.9701 B( 45-C , 50-H ) :   0.9996 
B( 45-C , 51-H ) :   0.9860 B( 46-C , 47-C ) :   0.9804 B( 46-C , 52-H ) :   0.9870 
B( 46-C , 53-H ) :   0.9948 B( 47-C , 48-C ) :   0.9668 B( 47-C , 54-H ) :   0.9867 
B( 47-C , 55-H ) :   0.9932 B( 48-C , 49-C ) :   0.9708 B( 48-C , 56-H ) :   0.9914 
B( 48-C , 57-H ) :   0.9912 B( 49-C , 58-H ) :   0.9903 B( 49-C , 59-H ) :   0.9885 
B( 60-C , 61-C ) :   0.9907 B( 60-C , 64-C ) :   0.9784 B( 60-C , 65-H ) :   0.9803 
B( 60-C , 66-H ) :   0.9892 B( 61-C , 62-C ) :   0.9667 B( 61-C , 67-H ) :   0.9916 
B( 61-C , 68-H ) :   0.9843 B( 62-C , 63-C ) :   0.9679 B( 62-C , 69-H ) :   0.9965 
B( 62-C , 70-H ) :   0.9964 B( 63-C , 64-C ) :   0.9644 B( 63-C , 71-H ) :   0.9975 
B( 63-C , 72-H ) :   0.9906 B( 64-C , 73-H ) :   0.9887 B( 64-C , 74-H ) :   0.9983 
B( 75-C , 76-C ) :   0.9654 B( 75-C , 79-C ) :   0.9848 B( 75-C , 80-H ) :   0.9858 
B( 75-C , 81-H ) :   0.9991 B( 76-C , 77-C ) :   0.9637 B( 76-C , 82-H ) :   0.9997 
B( 76-C , 83-H ) :   0.9859 B( 77-C , 78-C ) :   0.9820 B( 77-C , 84-H ) :   0.9975 
B( 77-C , 85-H ) :   0.9829 B( 78-C , 79-C ) :   0.9671 B( 78-C , 86-H ) :   0.9957 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9987 B( 79-C , 89-H ) :   0.9922 


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

Total SCF time: 0 days 0 hours 3 min 49 sec 

Total time                  ....     229.613 sec
Sum of individual times     ....     225.684 sec  ( 98.3%)

Fock matrix formation       ....     211.497 sec  ( 92.1%)
  Split-RI-J                ....      19.587 sec  (  9.3% of F)
  Chain of spheres X        ....     190.972 sec  ( 90.3% of F)
Diagonalization             ....       2.116 sec  (  0.9%)
Density matrix formation    ....       0.299 sec  (  0.1%)
Population analysis         ....       0.519 sec  (  0.2%)
Initial guess               ....       1.933 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.682 sec  (  0.7%)
SOSCF solution              ....       1.953 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 288.4 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.836 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 (    1.656 sec)
  Aux angular momentum 1               ... done (    2.597 sec)
  Aux angular momentum 2               ... done (    2.713 sec)
  Aux angular momentum 3               ... done (    1.804 sec)
  Aux angular momentum 4               ... done (    0.739 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.759 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     0.766 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     6.567 sec

  Phase 2 completed in     7.949 sec
RI-Integral transformation completed in    17.716 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 =  1263.860 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062449436 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                  ...    24115
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4109.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6288e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.4516e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   7.8905e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.5828e-03 (   9.0 sec)
     CP-SCF ITERATION   4:   4.9608e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   9.1308e-05 (   9.0 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                  ...   404309
Total number of batches                      ...     6358
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4492
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 :   -0.181214
   1 C :   -0.184519
   2 C :   -0.132682
   3 C :   -0.178732
   4 C :   -0.181632
   5 H :    0.098308
   6 H :    0.090281
   7 H :    0.101486
   8 H :    0.081524
   9 H :    0.090975
  10 H :    0.056674
  11 H :    0.086069
  12 H :    0.069552
  13 H :    0.100778
  14 H :    0.092386
  15 C :   -0.192351
  16 C :   -0.147145
  17 C :   -0.066339
  18 C :   -0.192224
  19 C :   -0.170571
  20 H :    0.094373
  21 H :    0.087458
  22 H :    0.039134
  23 H :    0.085891
  24 H :    0.014050
  25 H :    0.097730
  26 H :    0.075792
  27 H :    0.086202
  28 H :    0.079476
  29 H :    0.094948
  30 C :   -0.170714
  31 C :   -0.143617
  32 C :   -0.198576
  33 C :   -0.166703
  34 C :   -0.145391
  35 H :    0.088735
  36 H :    0.085654
  37 H :    0.101616
  38 H :    0.074606
  39 H :    0.090991
  40 H :    0.099220
  41 H :    0.068829
  42 H :    0.060336
  43 H :    0.092042
  44 H :    0.064449
  45 C :   -0.186488
  46 C :   -0.151093
  47 C :   -0.151681
  48 C :   -0.204127
  49 C :   -0.182672
  50 H :    0.075032
  51 H :    0.102586
  52 H :    0.085569
  53 H :    0.086043
  54 H :    0.094242
  55 H :    0.083576
  56 H :    0.087397
  57 H :    0.085238
  58 H :    0.088157
  59 H :    0.088749
  60 C :   -0.136915
  61 C :   -0.166331
  62 C :   -0.153201
  63 C :   -0.170176
  64 C :   -0.190320
  65 H :    0.096444
  66 H :    0.077121
  67 H :    0.072197
  68 H :    0.076648
  69 H :    0.077648
  70 H :    0.075641
  71 H :    0.075099
  72 H :    0.096332
  73 H :    0.097241
  74 H :    0.073734
  75 C :   -0.143696
  76 C :   -0.169111
  77 C :   -0.151643
  78 C :   -0.161618
  79 C :   -0.192692
  80 H :    0.095708
  81 H :    0.076241
  82 H :    0.076810
  83 H :    0.066854
  84 H :    0.070724
  85 H :    0.093680
  86 H :    0.078126
  87 H :    0.087270
  88 H :    0.079439
  89 H :    0.095063
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240317
   1 C :   -0.236271
   2 C :   -0.235329
   3 C :   -0.249352
   4 C :   -0.238535
   5 H :    0.118483
   6 H :    0.119874
   7 H :    0.126792
   8 H :    0.118413
   9 H :    0.114266
  10 H :    0.123572
  11 H :    0.125771
  12 H :    0.113220
  13 H :    0.123461
  14 H :    0.114340
  15 C :   -0.245268
  16 C :   -0.262158
  17 C :   -0.242383
  18 C :   -0.242795
  19 C :   -0.226215
  20 H :    0.113102
  21 H :    0.119577
  22 H :    0.128254
  23 H :    0.126079
  24 H :    0.122540
  25 H :    0.127868
  26 H :    0.115872
  27 H :    0.128431
  28 H :    0.125000
  29 H :    0.118812
  30 C :   -0.232574
  31 C :   -0.246144
  32 C :   -0.226812
  33 C :   -0.245688
  34 C :   -0.234089
  35 H :    0.116580
  36 H :    0.123599
  37 H :    0.120649
  38 H :    0.124406
  39 H :    0.114538
  40 H :    0.119176
  41 H :    0.108058
  42 H :    0.117535
  43 H :    0.113372
  44 H :    0.120563
  45 C :   -0.241851
  46 C :   -0.232614
  47 C :   -0.226728
  48 C :   -0.251900
  49 C :   -0.252965
  50 H :    0.123073
  51 H :    0.119444
  52 H :    0.123921
  53 H :    0.111661
  54 H :    0.115216
  55 H :    0.117084
  56 H :    0.120487
  57 H :    0.125446
  58 H :    0.122705
  59 H :    0.128144
  60 C :   -0.231470
  61 C :   -0.252517
  62 C :   -0.263607
  63 C :   -0.242976
  64 C :   -0.244430
  65 H :    0.119473
  66 H :    0.133366
  67 H :    0.122682
  68 H :    0.122508
  69 H :    0.131298
  70 H :    0.122693
  71 H :    0.127413
  72 H :    0.120429
  73 H :    0.116101
  74 H :    0.120647
  75 C :   -0.236885
  76 C :   -0.252948
  77 C :   -0.243265
  78 C :   -0.262042
  79 C :   -0.243360
  80 H :    0.123634
  81 H :    0.131734
  82 H :    0.116907
  83 H :    0.121259
  84 H :    0.133785
  85 H :    0.113848
  86 H :    0.132911
  87 H :    0.120822
  88 H :    0.126224
  89 H :    0.116371

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760634  s :     2.760634
      pz      :     1.006789  p :     3.011677
      px      :     0.994797
      py      :     1.010091
      dz2     :     0.091785  d :     0.420978
      dxz     :     0.089178
      dyz     :     0.062341
      dx2y2   :     0.107048
      dxy     :     0.070625
      f0      :     0.004296  f :     0.047029
      f+1     :     0.008120
      f-1     :     0.006673
      f+2     :     0.006516
      f-2     :     0.008241
      f+3     :     0.005499
      f-3     :     0.007684
  1 C s       :     2.769089  s :     2.769089
      pz      :     0.993432  p :     2.997066
      px      :     0.994174
      py      :     1.009461
      dz2     :     0.095117  d :     0.423653
      dxz     :     0.089549
      dyz     :     0.076671
      dx2y2   :     0.045809
      dxy     :     0.116507
      f0      :     0.007823  f :     0.046464
      f+1     :     0.009450
      f-1     :     0.004854
      f+2     :     0.007160
      f-2     :     0.005740
      f+3     :     0.006756
      f-3     :     0.004680
  2 C s       :     2.757111  s :     2.757111
      pz      :     0.987557  p :     3.004621
      px      :     1.001949
      py      :     1.015115
      dz2     :     0.077547  d :     0.426597
      dxz     :     0.092183
      dyz     :     0.102600
      dx2y2   :     0.077456
      dxy     :     0.076811
      f0      :     0.008262  f :     0.047000
      f+1     :     0.007016
      f-1     :     0.005585
      f+2     :     0.008630
      f-2     :     0.004371
      f+3     :     0.006721
      f-3     :     0.006416
  3 C s       :     2.761415  s :     2.761415
      pz      :     1.006419  p :     2.999898
      px      :     0.997557
      py      :     0.995922
      dz2     :     0.072478  d :     0.439531
      dxz     :     0.113624
      dyz     :     0.062685
      dx2y2   :     0.110937
      dxy     :     0.079808
      f0      :     0.005426  f :     0.048508
      f+1     :     0.007257
      f-1     :     0.005997
      f+2     :     0.008060
      f-2     :     0.006829
      f+3     :     0.006215
      f-3     :     0.008725
  4 C s       :     2.777295  s :     2.777295
      pz      :     0.998208  p :     2.994269
      px      :     0.981733
      py      :     1.014329
      dz2     :     0.066586  d :     0.421927
      dxz     :     0.109759
      dyz     :     0.083227
      dx2y2   :     0.088420
      dxy     :     0.073935
      f0      :     0.008115  f :     0.045044
      f+1     :     0.006235
      f-1     :     0.004796
      f+2     :     0.006845
      f-2     :     0.006918
      f+3     :     0.006296
      f-3     :     0.005840
  5 H s       :     0.813775  s :     0.813775
      pz      :     0.015756  p :     0.067741
      px      :     0.014491
      py      :     0.037494
  6 H s       :     0.809886  s :     0.809886
      pz      :     0.032938  p :     0.070241
      px      :     0.016100
      py      :     0.021203
  7 H s       :     0.813108  s :     0.813108
      pz      :     0.015679  p :     0.060100
      px      :     0.018467
      py      :     0.025954
  8 H s       :     0.813885  s :     0.813885
      pz      :     0.015764  p :     0.067702
      px      :     0.025005
      py      :     0.026933
  9 H s       :     0.812765  s :     0.812765
      pz      :     0.019162  p :     0.072969
      px      :     0.019775
      py      :     0.034031
 10 H s       :     0.809642  s :     0.809642
      pz      :     0.026793  p :     0.066786
      px      :     0.015180
      py      :     0.024813
 11 H s       :     0.815551  s :     0.815551
      pz      :     0.014700  p :     0.058677
      px      :     0.013050
      py      :     0.030928
 12 H s       :     0.812415  s :     0.812415
      pz      :     0.029973  p :     0.074365
      px      :     0.025392
      py      :     0.019000
 13 H s       :     0.818571  s :     0.818571
      pz      :     0.018042  p :     0.057968
      px      :     0.025642
      py      :     0.014285
 14 H s       :     0.813561  s :     0.813561
      pz      :     0.021188  p :     0.072100
      px      :     0.017474
      py      :     0.033438
 15 C s       :     2.758666  s :     2.758666
      pz      :     0.987802  p :     3.008988
      px      :     1.009396
      py      :     1.011790
      dz2     :     0.092751  d :     0.429515
      dxz     :     0.107229
      dyz     :     0.053053
      dx2y2   :     0.101003
      dxy     :     0.075480
      f0      :     0.007155  f :     0.048099
      f+1     :     0.008036
      f-1     :     0.006371
      f+2     :     0.006423
      f-2     :     0.006037
      f+3     :     0.005175
      f-3     :     0.008902
 16 C s       :     2.758691  s :     2.758691
      pz      :     0.985532  p :     2.993361
      px      :     1.003858
      py      :     1.003971
      dz2     :     0.088828  d :     0.459629
      dxz     :     0.117289
      dyz     :     0.091083
      dx2y2   :     0.066706
      dxy     :     0.095723
      f0      :     0.009926  f :     0.050478
      f+1     :     0.009165
      f-1     :     0.005382
      f+2     :     0.006592
      f-2     :     0.006647
      f+3     :     0.007168
      f-3     :     0.005596
 17 C s       :     2.765821  s :     2.765821
      pz      :     0.997002  p :     3.002036
      px      :     0.997864
      py      :     1.007170
      dz2     :     0.108578  d :     0.426382
      dxz     :     0.099108
      dyz     :     0.070583
      dx2y2   :     0.052953
      dxy     :     0.095160
      f0      :     0.006756  f :     0.048144
      f+1     :     0.011086
      f-1     :     0.008427
      f+2     :     0.006501
      f-2     :     0.005539
      f+3     :     0.006123
      f-3     :     0.003712
 18 C s       :     2.779926  s :     2.779926
      pz      :     0.993718  p :     3.001530
      px      :     1.001997
      py      :     1.005815
      dz2     :     0.066605  d :     0.415848
      dxz     :     0.104228
      dyz     :     0.091586
      dx2y2   :     0.094079
      dxy     :     0.059351
      f0      :     0.006000  f :     0.045491
      f+1     :     0.011670
      f-1     :     0.003305
      f+2     :     0.006515
      f-2     :     0.006016
      f+3     :     0.003953
      f-3     :     0.008032
 19 C s       :     2.794686  s :     2.794686
      pz      :     0.984221  p :     2.990440
      px      :     0.991500
      py      :     1.014719
      dz2     :     0.098587  d :     0.398797
      dxz     :     0.099183
      dyz     :     0.065746
      dx2y2   :     0.049526
      dxy     :     0.085756
      f0      :     0.008046  f :     0.042291
      f+1     :     0.007185
      f-1     :     0.005282
      f+2     :     0.007500
      f-2     :     0.006474
      f+3     :     0.004813
      f-3     :     0.002991
 20 H s       :     0.815130  s :     0.815130
      pz      :     0.031603  p :     0.071768
      px      :     0.019410
      py      :     0.020754
 21 H s       :     0.814870  s :     0.814870
      pz      :     0.014737  p :     0.065553
      px      :     0.014702
      py      :     0.036115
 22 H s       :     0.804584  s :     0.804584
      pz      :     0.017561  p :     0.067162
      px      :     0.021019
      py      :     0.028582
 23 H s       :     0.814778  s :     0.814778
      pz      :     0.017705  p :     0.059143
      px      :     0.014690
      py      :     0.026748
 24 H s       :     0.805725  s :     0.805725
      pz      :     0.017241  p :     0.071735
      px      :     0.018238
      py      :     0.036256
 25 H s       :     0.810891  s :     0.810891
      pz      :     0.014172  p :     0.061241
      px      :     0.021777
      py      :     0.025292
 26 H s       :     0.814533  s :     0.814533
      pz      :     0.028050  p :     0.069595
      px      :     0.015539
      py      :     0.026006
 27 H s       :     0.814689  s :     0.814689
      pz      :     0.014563  p :     0.056880
      px      :     0.011516
      py      :     0.030801
 28 H s       :     0.817121  s :     0.817121
      pz      :     0.013988  p :     0.057879
      px      :     0.022069
      py      :     0.021822
 29 H s       :     0.815711  s :     0.815711
      pz      :     0.015081  p :     0.065476
      px      :     0.017577
      py      :     0.032819
 30 C s       :     2.782953  s :     2.782953
      pz      :     0.990214  p :     2.999397
      px      :     0.995277
      py      :     1.013905
      dz2     :     0.084506  d :     0.406941
      dxz     :     0.095428
      dyz     :     0.080085
      dx2y2   :     0.041987
      dxy     :     0.104935
      f0      :     0.007998  f :     0.043283
      f+1     :     0.008307
      f-1     :     0.003889
      f+2     :     0.007752
      f-2     :     0.005824
      f+3     :     0.005095
      f-3     :     0.004418
 31 C s       :     2.774609  s :     2.774609
      pz      :     0.997484  p :     3.006983
      px      :     0.997883
      py      :     1.011616
      dz2     :     0.052091  d :     0.419987
      dxz     :     0.100737
      dyz     :     0.109702
      dx2y2   :     0.081878
      dxy     :     0.075579
      f0      :     0.005998  f :     0.044565
      f+1     :     0.009510
      f-1     :     0.003186
      f+2     :     0.006662
      f-2     :     0.006919
      f+3     :     0.007457
      f-3     :     0.004832
 32 C s       :     2.789126  s :     2.789126
      pz      :     0.990635  p :     3.007793
      px      :     1.002259
      py      :     1.014898
      dz2     :     0.071272  d :     0.389332
      dxz     :     0.093986
      dyz     :     0.078021
      dx2y2   :     0.110144
      dxy     :     0.035909
      f0      :     0.007149  f :     0.040560
      f+1     :     0.005473
      f-1     :     0.004913
      f+2     :     0.006337
      f-2     :     0.007270
      f+3     :     0.004134
      f-3     :     0.005285
 33 C s       :     2.772119  s :     2.772119
      pz      :     0.994667  p :     3.019177
      px      :     1.004750
      py      :     1.019760
      dz2     :     0.102416  d :     0.411551
      dxz     :     0.080899
      dyz     :     0.055731
      dx2y2   :     0.069344
      dxy     :     0.103161
      f0      :     0.006221  f :     0.042841
      f+1     :     0.006760
      f-1     :     0.005799
      f+2     :     0.006519
      f-2     :     0.003938
      f+3     :     0.008574
      f-3     :     0.005029
 34 C s       :     2.773027  s :     2.773027
      pz      :     0.990520  p :     3.005974
      px      :     1.000777
      py      :     1.014676
      dz2     :     0.095907  d :     0.410543
      dxz     :     0.105097
      dyz     :     0.047573
      dx2y2   :     0.093701
      dxy     :     0.068265
      f0      :     0.006545  f :     0.044546
      f+1     :     0.007427
      f-1     :     0.006656
      f+2     :     0.004669
      f-2     :     0.006378
      f+3     :     0.004625
      f-3     :     0.008246
 35 H s       :     0.816940  s :     0.816940
      pz      :     0.019250  p :     0.066480
      px      :     0.019039
      py      :     0.028190
 36 H s       :     0.815206  s :     0.815206
      pz      :     0.014899  p :     0.061195
      px      :     0.023605
      py      :     0.022691
 37 H s       :     0.813981  s :     0.813981
      pz      :     0.021702  p :     0.065369
      px      :     0.014479
      py      :     0.029189
 38 H s       :     0.809416  s :     0.809416
      pz      :     0.022007  p :     0.066178
      px      :     0.017494
      py      :     0.026677
 39 H s       :     0.816831  s :     0.816831
      pz      :     0.016691  p :     0.068632
      px      :     0.015073
      py      :     0.036868
 40 H s       :     0.816567  s :     0.816567
      pz      :     0.018853  p :     0.064257
      px      :     0.031705
      py      :     0.013699
 41 H s       :     0.819948  s :     0.819948
      pz      :     0.035432  p :     0.071995
      px      :     0.017854
      py      :     0.018709
 42 H s       :     0.813882  s :     0.813882
      pz      :     0.016245  p :     0.068583
      px      :     0.022409
      py      :     0.029928
 43 H s       :     0.816647  s :     0.816647
      pz      :     0.031456  p :     0.069982
      px      :     0.019423
      py      :     0.019103
 44 H s       :     0.813808  s :     0.813808
      pz      :     0.014333  p :     0.065629
      px      :     0.014254
      py      :     0.037042
 45 C s       :     2.789432  s :     2.789432
      pz      :     0.999569  p :     3.001642
      px      :     0.997683
      py      :     1.004390
      dz2     :     0.087832  d :     0.407118
      dxz     :     0.104556
      dyz     :     0.057762
      dx2y2   :     0.090991
      dxy     :     0.065976
      f0      :     0.005457  f :     0.043660
      f+1     :     0.007957
      f-1     :     0.006292
      f+2     :     0.005280
      f-2     :     0.007264
      f+3     :     0.004715
      f-3     :     0.006696
 46 C s       :     2.785800  s :     2.785800
      pz      :     1.011330  p :     3.002694
      px      :     0.998410
      py      :     0.992953
      dz2     :     0.103081  d :     0.401931
      dxz     :     0.056064
      dyz     :     0.054723
      dx2y2   :     0.083233
      dxy     :     0.104831
      f0      :     0.006380  f :     0.042189
      f+1     :     0.003523
      f-1     :     0.004328
      f+2     :     0.007908
      f-2     :     0.006267
      f+3     :     0.007679
      f-3     :     0.006105
 47 C s       :     2.781388  s :     2.781388
      pz      :     1.002652  p :     3.007906
      px      :     1.008161
      py      :     0.997094
      dz2     :     0.073106  d :     0.395297
      dxz     :     0.065791
      dyz     :     0.106467
      dx2y2   :     0.099430
      dxy     :     0.050502
      f0      :     0.007139  f :     0.042137
      f+1     :     0.005441
      f-1     :     0.005795
      f+2     :     0.005783
      f-2     :     0.007225
      f+3     :     0.006367
      f-3     :     0.004387
 48 C s       :     2.783647  s :     2.783647
      pz      :     0.997125  p :     2.999506
      px      :     1.004699
      py      :     0.997682
      dz2     :     0.084336  d :     0.423920
      dxz     :     0.109249
      dyz     :     0.061788
      dx2y2   :     0.094877
      dxy     :     0.073669
      f0      :     0.005862  f :     0.044827
      f+1     :     0.007436
      f-1     :     0.006141
      f+2     :     0.004599
      f-2     :     0.008289
      f+3     :     0.007582
      f-3     :     0.004918
 49 C s       :     2.780807  s :     2.780807
      pz      :     1.004153  p :     3.005879
      px      :     0.998839
      py      :     1.002887
      dz2     :     0.082753  d :     0.420555
      dxz     :     0.066333
      dyz     :     0.101444
      dx2y2   :     0.067295
      dxy     :     0.102730
      f0      :     0.006048  f :     0.045723
      f+1     :     0.007100
      f-1     :     0.006399
      f+2     :     0.006774
      f-2     :     0.006339
      f+3     :     0.005750
      f-3     :     0.007314
 50 H s       :     0.814239  s :     0.814239
      pz      :     0.026795  p :     0.062688
      px      :     0.020269
      py      :     0.015624
 51 H s       :     0.817891  s :     0.817891
      pz      :     0.013079  p :     0.062665
      px      :     0.014099
      py      :     0.035488
 52 H s       :     0.813508  s :     0.813508
      pz      :     0.015351  p :     0.062571
      px      :     0.020384
      py      :     0.026835
 53 H s       :     0.816987  s :     0.816987
      pz      :     0.039596  p :     0.071351
      px      :     0.016266
      py      :     0.015489
 54 H s       :     0.816396  s :     0.816396
      pz      :     0.016565  p :     0.068389
      px      :     0.037044
      py      :     0.014780
 55 H s       :     0.814894  s :     0.814894
      pz      :     0.022819  p :     0.068022
      px      :     0.016679
      py      :     0.028524
 56 H s       :     0.815233  s :     0.815233
      pz      :     0.028981  p :     0.064280
      px      :     0.019481
      py      :     0.015817
 57 H s       :     0.815996  s :     0.815996
      pz      :     0.012752  p :     0.058559
      px      :     0.013008
      py      :     0.032798
 58 H s       :     0.813050  s :     0.813050
      pz      :     0.027576  p :     0.064245
      px      :     0.014030
      py      :     0.022639
 59 H s       :     0.812604  s :     0.812604
      pz      :     0.012648  p :     0.059252
      px      :     0.026573
      py      :     0.020031
 60 C s       :     2.782542  s :     2.782542
      pz      :     0.996542  p :     2.995048
      px      :     0.995361
      py      :     1.003145
      dz2     :     0.092250  d :     0.409048
      dxz     :     0.082605
      dyz     :     0.087191
      dx2y2   :     0.049977
      dxy     :     0.097027
      f0      :     0.008231  f :     0.044832
      f+1     :     0.009145
      f-1     :     0.005053
      f+2     :     0.007042
      f-2     :     0.004519
      f+3     :     0.006654
      f-3     :     0.004188
 61 C s       :     2.769429  s :     2.769429
      pz      :     0.997273  p :     2.994622
      px      :     0.996710
      py      :     1.000639
      dz2     :     0.070445  d :     0.440331
      dxz     :     0.098819
      dyz     :     0.119614
      dx2y2   :     0.074952
      dxy     :     0.076501
      f0      :     0.010532  f :     0.048135
      f+1     :     0.007830
      f-1     :     0.004458
      f+2     :     0.007503
      f-2     :     0.006786
      f+3     :     0.006278
      f-3     :     0.004749
 62 C s       :     2.750902  s :     2.750902
      pz      :     1.009324  p :     3.001573
      px      :     0.997929
      py      :     0.994319
      dz2     :     0.127882  d :     0.459383
      dxz     :     0.086480
      dyz     :     0.094385
      dx2y2   :     0.116730
      dxy     :     0.033907
      f0      :     0.009200  f :     0.051749
      f+1     :     0.009569
      f-1     :     0.008668
      f+2     :     0.006876
      f-2     :     0.009094
      f+3     :     0.003840
      f-3     :     0.004503
 63 C s       :     2.770069  s :     2.770069
      pz      :     0.991678  p :     2.992884
      px      :     0.994498
      py      :     1.006709
      dz2     :     0.071504  d :     0.431869
      dxz     :     0.092941
      dyz     :     0.108668
      dx2y2   :     0.069256
      dxy     :     0.089500
      f0      :     0.007960  f :     0.048154
      f+1     :     0.006975
      f-1     :     0.006269
      f+2     :     0.007748
      f-2     :     0.006652
      f+3     :     0.008025
      f-3     :     0.004525
 64 C s       :     2.774814  s :     2.774814
      pz      :     0.995126  p :     3.002434
      px      :     0.996732
      py      :     1.010576
      dz2     :     0.091876  d :     0.421688
      dxz     :     0.112407
      dyz     :     0.059099
      dx2y2   :     0.106075
      dxy     :     0.052231
      f0      :     0.007296  f :     0.045495
      f+1     :     0.006881
      f-1     :     0.008238
      f+2     :     0.005688
      f-2     :     0.005871
      f+3     :     0.006314
      f-3     :     0.005206
 65 H s       :     0.813204  s :     0.813204
      pz      :     0.025126  p :     0.067323
      px      :     0.016143
      py      :     0.026054
 66 H s       :     0.806701  s :     0.806701
      pz      :     0.013371  p :     0.059932
      px      :     0.020097
      py      :     0.026464
 67 H s       :     0.814145  s :     0.814145
      pz      :     0.020436  p :     0.063173
      px      :     0.013478
      py      :     0.029258
 68 H s       :     0.816817  s :     0.816817
      pz      :     0.018843  p :     0.060675
      px      :     0.018421
      py      :     0.023410
 69 H s       :     0.807392  s :     0.807392
      pz      :     0.013844  p :     0.061310
      px      :     0.013929
      py      :     0.033536
 70 H s       :     0.809514  s :     0.809514
      pz      :     0.015068  p :     0.067793
      px      :     0.036883
      py      :     0.015841
 71 H s       :     0.811924  s :     0.811924
      pz      :     0.023043  p :     0.060664
      px      :     0.015796
      py      :     0.021825
 72 H s       :     0.815632  s :     0.815632
      pz      :     0.018383  p :     0.063939
      px      :     0.021118
      py      :     0.024438
 73 H s       :     0.817837  s :     0.817837
      pz      :     0.020622  p :     0.066062
      px      :     0.030755
      py      :     0.014685
 74 H s       :     0.813061  s :     0.813061
      pz      :     0.014642  p :     0.066293
      px      :     0.016428
      py      :     0.035223
 75 C s       :     2.766193  s :     2.766193
      pz      :     0.992772  p :     2.994375
      px      :     0.991078
      py      :     1.010524
      dz2     :     0.099683  d :     0.427939
      dxz     :     0.081173
      dyz     :     0.070126
      dx2y2   :     0.068783
      dxy     :     0.108175
      f0      :     0.004229  f :     0.048379
      f+1     :     0.008373
      f-1     :     0.008290
      f+2     :     0.006873
      f-2     :     0.006665
      f+3     :     0.007456
      f-3     :     0.006493
 76 C s       :     2.761586  s :     2.761586
      pz      :     0.992445  p :     2.996102
      px      :     0.999591
      py      :     1.004066
      dz2     :     0.107978  d :     0.445530
      dxz     :     0.072702
      dyz     :     0.099688
      dx2y2   :     0.122101
      dxy     :     0.043062
      f0      :     0.007431  f :     0.049730
      f+1     :     0.010358
      f-1     :     0.008121
      f+2     :     0.006699
      f-2     :     0.006738
      f+3     :     0.005162
      f-3     :     0.005221
 77 C s       :     2.751628  s :     2.751628
      pz      :     0.990408  p :     3.000217
      px      :     1.004116
      py      :     1.005693
      dz2     :     0.080602  d :     0.441472
      dxz     :     0.099721
      dyz     :     0.098540
      dx2y2   :     0.077308
      dxy     :     0.085301
      f0      :     0.010499  f :     0.049948
      f+1     :     0.007496
      f-1     :     0.005507
      f+2     :     0.005781
      f-2     :     0.007111
      f+3     :     0.007701
      f-3     :     0.005854
 78 C s       :     2.758088  s :     2.758088
      pz      :     0.986883  p :     2.987221
      px      :     1.001175
      py      :     0.999162
      dz2     :     0.096307  d :     0.464467
      dxz     :     0.079817
      dyz     :     0.108481
      dx2y2   :     0.074221
      dxy     :     0.105641
      f0      :     0.008928  f :     0.052266
      f+1     :     0.008176
      f-1     :     0.006651
      f+2     :     0.008996
      f-2     :     0.006045
      f+3     :     0.007041
      f-3     :     0.006430
 79 C s       :     2.759048  s :     2.759048
      pz      :     1.004549  p :     3.000582
      px      :     0.995289
      py      :     1.000744
      dz2     :     0.100085  d :     0.435173
      dxz     :     0.104313
      dyz     :     0.075595
      dx2y2   :     0.113770
      dxy     :     0.041410
      f0      :     0.010187  f :     0.048558
      f+1     :     0.006627
      f-1     :     0.007112
      f+2     :     0.006216
      f-2     :     0.008354
      f+3     :     0.004742
      f-3     :     0.005320
 80 H s       :     0.812029  s :     0.812029
      pz      :     0.032253  p :     0.064337
      px      :     0.014810
      py      :     0.017274
 81 H s       :     0.804582  s :     0.804582
      pz      :     0.013703  p :     0.063685
      px      :     0.024302
      py      :     0.025679
 82 H s       :     0.815224  s :     0.815224
      pz      :     0.015067  p :     0.067869
      px      :     0.037538
      py      :     0.015263
 83 H s       :     0.816851  s :     0.816851
      pz      :     0.016485  p :     0.061890
      px      :     0.013981
      py      :     0.031424
 84 H s       :     0.801167  s :     0.801167
      pz      :     0.018099  p :     0.065048
      px      :     0.023386
      py      :     0.023563
 85 H s       :     0.814136  s :     0.814136
      pz      :     0.022165  p :     0.072015
      px      :     0.016192
      py      :     0.033658
 86 H s       :     0.812981  s :     0.812981
      pz      :     0.022107  p :     0.054109
      px      :     0.010801
      py      :     0.021201
 87 H s       :     0.813735  s :     0.813735
      pz      :     0.015080  p :     0.065443
      px      :     0.028335
      py      :     0.022027
 88 H s       :     0.810199  s :     0.810199
      pz      :     0.014746  p :     0.063577
      px      :     0.014495
      py      :     0.034337
 89 H s       :     0.814224  s :     0.814224
      pz      :     0.017952  p :     0.069405
      px      :     0.034769
      py      :     0.016684


                      *****************************
                      * 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      6.1812     6.0000    -0.1812     4.0197     3.7006     0.3191
  1 C      6.1845     6.0000    -0.1845     4.0107     3.6872     0.3236
  2 C      6.1327     6.0000    -0.1327     4.0130     3.6984     0.3146
  3 C      6.1787     6.0000    -0.1787     4.0032     3.6814     0.3218
  4 C      6.1816     6.0000    -0.1816     3.9816     3.6543     0.3274
  5 H      0.9017     1.0000     0.0983     0.9778     0.9280     0.0498
  6 H      0.9097     1.0000     0.0903     0.9882     0.9387     0.0495
  7 H      0.8985     1.0000     0.1015     0.9793     0.9272     0.0521
  8 H      0.9185     1.0000     0.0815     0.9872     0.9351     0.0521
  9 H      0.9090     1.0000     0.0910     0.9950     0.9468     0.0482
 10 H      0.9433     1.0000     0.0567     0.9991     0.9449     0.0543
 11 H      0.9139     1.0000     0.0861     0.9838     0.9308     0.0530
 12 H      0.9304     1.0000     0.0696     1.0002     0.9503     0.0499
 13 H      0.8992     1.0000     0.1008     0.9799     0.9270     0.0529
 14 H      0.9076     1.0000     0.0924     0.9719     0.9210     0.0509
 15 C      6.1924     6.0000    -0.1924     4.0315     3.7154     0.3161
 16 C      6.1471     6.0000    -0.1471     4.0010     3.6790     0.3221
 17 C      6.0663     6.0000    -0.0663     3.9822     3.6671     0.3152
 18 C      6.1922     6.0000    -0.1922     4.0192     3.6913     0.3280
 19 C      6.1706     6.0000    -0.1706     4.0014     3.6710     0.3304
 20 H      0.9056     1.0000     0.0944     0.9916     0.9434     0.0482
 21 H      0.9125     1.0000     0.0875     0.9769     0.9252     0.0516
 22 H      0.9609     1.0000     0.0391     0.9935     0.9382     0.0553
 23 H      0.9141     1.0000     0.0859     0.9815     0.9278     0.0537
 24 H      0.9859     1.0000     0.0141     1.0148     0.9573     0.0576
 25 H      0.9023     1.0000     0.0977     0.9823     0.9308     0.0516
 26 H      0.9242     1.0000     0.0758     0.9913     0.9388     0.0526
 27 H      0.9138     1.0000     0.0862     0.9843     0.9298     0.0545
 28 H      0.9205     1.0000     0.0795     0.9866     0.9311     0.0555
 29 H      0.9051     1.0000     0.0949     0.9846     0.9335     0.0511
 30 C      6.1707     6.0000    -0.1707     4.0412     3.7166     0.3246
 31 C      6.1436     6.0000    -0.1436     4.0067     3.6868     0.3199
 32 C      6.1986     6.0000    -0.1986     4.0006     3.6701     0.3305
 33 C      6.1667     6.0000    -0.1667     4.0080     3.6797     0.3283
 34 C      6.1454     6.0000    -0.1454     4.0045     3.6848     0.3197
 35 H      0.9113     1.0000     0.0887     0.9855     0.9346     0.0509
 36 H      0.9143     1.0000     0.0857     0.9859     0.9324     0.0535
 37 H      0.8984     1.0000     0.1016     0.9842     0.9336     0.0506
 38 H      0.9254     1.0000     0.0746     0.9911     0.9379     0.0532
 39 H      0.9090     1.0000     0.0910     0.9902     0.9392     0.0510
 40 H      0.9008     1.0000     0.0992     0.9845     0.9327     0.0518
 41 H      0.9312     1.0000     0.0688     0.9925     0.9392     0.0533
 42 H      0.9397     1.0000     0.0603     0.9934     0.9388     0.0546
 43 H      0.9080     1.0000     0.0920     0.9840     0.9345     0.0496
 44 H      0.9356     1.0000     0.0644     1.0007     0.9462     0.0545
 45 C      6.1865     6.0000    -0.1865     4.0019     3.6752     0.3267
 46 C      6.1511     6.0000    -0.1511     3.9963     3.6745     0.3218
 47 C      6.1517     6.0000    -0.1517     4.0120     3.6929     0.3191
 48 C      6.2041     6.0000    -0.2041     3.9941     3.6666     0.3275
 49 C      6.1827     6.0000    -0.1827     4.0005     3.6791     0.3214
 50 H      0.9250     1.0000     0.0750     0.9865     0.9327     0.0538
 51 H      0.8974     1.0000     0.1026     0.9824     0.9310     0.0514
 52 H      0.9144     1.0000     0.0856     0.9869     0.9341     0.0527
 53 H      0.9140     1.0000     0.0860     0.9901     0.9407     0.0494
 54 H      0.9058     1.0000     0.0942     0.9895     0.9397     0.0498
 55 H      0.9164     1.0000     0.0836     0.9873     0.9366     0.0507
 56 H      0.9126     1.0000     0.0874     0.9830     0.9308     0.0521
 57 H      0.9148     1.0000     0.0852     0.9816     0.9267     0.0549
 58 H      0.9118     1.0000     0.0882     0.9876     0.9359     0.0516
 59 H      0.9113     1.0000     0.0887     0.9819     0.9282     0.0537
 60 C      6.1369     6.0000    -0.1369     4.0226     3.7029     0.3197
 61 C      6.1663     6.0000    -0.1663     4.0154     3.6934     0.3220
 62 C      6.1532     6.0000    -0.1532     4.0015     3.6881     0.3135
 63 C      6.1702     6.0000    -0.1702     4.0028     3.6833     0.3194
 64 C      6.1903     6.0000    -0.1903     4.0062     3.6846     0.3215
 65 H      0.9036     1.0000     0.0964     0.9863     0.9369     0.0494
 66 H      0.9229     1.0000     0.0771     0.9893     0.9355     0.0538
 67 H      0.9278     1.0000     0.0722     0.9900     0.9371     0.0529
 68 H      0.9234     1.0000     0.0766     0.9852     0.9316     0.0536
 69 H      0.9224     1.0000     0.0776     0.9869     0.9341     0.0529
 70 H      0.9244     1.0000     0.0756     1.0009     0.9501     0.0507
 71 H      0.9249     1.0000     0.0751     0.9852     0.9310     0.0541
 72 H      0.9037     1.0000     0.0963     0.9823     0.9315     0.0508
 73 H      0.9028     1.0000     0.0972     0.9824     0.9322     0.0502
 74 H      0.9263     1.0000     0.0737     0.9876     0.9350     0.0527
 75 C      6.1437     6.0000    -0.1437     4.0207     3.7051     0.3156
 76 C      6.1691     6.0000    -0.1691     3.9764     3.6586     0.3178
 77 C      6.1516     6.0000    -0.1516     4.0140     3.7035     0.3106
 78 C      6.1616     6.0000    -0.1616     4.0050     3.6889     0.3161
 79 C      6.1927     6.0000    -0.1927     4.0252     3.7096     0.3156
 80 H      0.9043     1.0000     0.0957     0.9846     0.9342     0.0505
 81 H      0.9238     1.0000     0.0762     0.9866     0.9339     0.0527
 82 H      0.9232     1.0000     0.0768     0.9892     0.9382     0.0510
 83 H      0.9331     1.0000     0.0669     0.9877     0.9333     0.0544
 84 H      0.9293     1.0000     0.0707     0.9893     0.9371     0.0522
 85 H      0.9063     1.0000     0.0937     0.9878     0.9397     0.0481
 86 H      0.9219     1.0000     0.0781     0.9800     0.9240     0.0560
 87 H      0.9127     1.0000     0.0873     0.9838     0.9328     0.0510
 88 H      0.9206     1.0000     0.0794     0.9817     0.9290     0.0528
 89 H      0.9049     1.0000     0.0951     0.9870     0.9374     0.0496

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9125 B(  0-C ,  4-C ) :   0.9032 B(  0-C ,  5-H ) :   0.9526 
B(  0-C ,  6-H ) :   0.9518 B(  1-C ,  2-C ) :   0.9070 B(  1-C ,  7-H ) :   0.9418 
B(  1-C ,  8-H ) :   0.9580 B(  2-C ,  3-C ) :   0.9181 B(  2-C ,  9-H ) :   0.9554 
B(  2-C , 10-H ) :   0.9542 B(  3-C ,  4-C ) :   0.8983 B(  3-C , 11-H ) :   0.9408 
B(  3-C , 12-H ) :   0.9641 B(  4-C , 13-H ) :   0.9384 B(  4-C , 14-H ) :   0.9583 
B( 15-C , 16-C ) :   0.9083 B( 15-C , 19-C ) :   0.9141 B( 15-C , 20-H ) :   0.9513 
B( 15-C , 21-H ) :   0.9564 B( 16-C , 17-C ) :   0.9170 B( 16-C , 22-H ) :   0.9610 
B( 16-C , 23-H ) :   0.9374 B( 17-C , 18-C ) :   0.8954 B( 17-C , 24-H ) :   0.9586 
B( 17-C , 25-H ) :   0.9388 B( 18-C , 19-C ) :   0.9154 B( 18-C , 26-H ) :   0.9551 
B( 18-C , 27-H ) :   0.9427 B( 19-C , 28-H ) :   0.9439 B( 19-C , 29-H ) :   0.9471 
B( 30-C , 31-C ) :   0.9201 B( 30-C , 34-C ) :   0.9062 B( 30-C , 35-H ) :   0.9542 
B( 30-C , 36-H ) :   0.9492 B( 31-C , 32-C ) :   0.9068 B( 31-C , 37-H ) :   0.9475 
B( 31-C , 38-H ) :   0.9559 B( 32-C , 33-C ) :   0.8971 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9472 B( 33-C , 34-C ) :   0.9127 B( 33-C , 41-H ) :   0.9559 
B( 33-C , 42-H ) :   0.9623 B( 34-C , 43-H ) :   0.9544 B( 34-C , 44-H ) :   0.9586 
B( 45-C , 46-C ) :   0.9003 B( 45-C , 49-C ) :   0.9069 B( 45-C , 50-H ) :   0.9567 
B( 45-C , 51-H ) :   0.9451 B( 46-C , 47-C ) :   0.9160 B( 46-C , 52-H ) :   0.9454 
B( 46-C , 53-H ) :   0.9560 B( 47-C , 48-C ) :   0.9027 B( 47-C , 54-H ) :   0.9476 
B( 47-C , 55-H ) :   0.9533 B( 48-C , 49-C ) :   0.9092 B( 48-C , 56-H ) :   0.9499 
B( 48-C , 57-H ) :   0.9472 B( 49-C , 58-H ) :   0.9493 B( 49-C , 59-H ) :   0.9455 
B( 60-C , 61-C ) :   0.9265 B( 60-C , 64-C ) :   0.9146 B( 60-C , 65-H ) :   0.9414 
B( 60-C , 66-H ) :   0.9466 B( 61-C , 62-C ) :   0.9071 B( 61-C , 67-H ) :   0.9494 
B( 61-C , 68-H ) :   0.9421 B( 62-C , 63-C ) :   0.9076 B( 62-C , 69-H ) :   0.9541 
B( 62-C , 70-H ) :   0.9563 B( 63-C , 64-C ) :   0.9008 B( 63-C , 71-H ) :   0.9544 
B( 63-C , 72-H ) :   0.9502 B( 64-C , 73-H ) :   0.9489 B( 64-C , 74-H ) :   0.9569 
B( 75-C , 76-C ) :   0.9044 B( 75-C , 79-C ) :   0.9218 B( 75-C , 80-H ) :   0.9458 
B( 75-C , 81-H ) :   0.9572 B( 76-C , 77-C ) :   0.9008 B( 76-C , 82-H ) :   0.9593 
B( 76-C , 83-H ) :   0.9435 B( 77-C , 78-C ) :   0.9225 B( 77-C , 84-H ) :   0.9562 
B( 77-C , 85-H ) :   0.9455 B( 78-C , 79-C ) :   0.9072 B( 78-C , 86-H ) :   0.9505 
B( 78-C , 87-H ) :   0.9539 B( 79-C , 88-H ) :   0.9565 B( 79-C , 89-H ) :   0.9530 



                *******************************************
                * 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 :   -0.227162
   1 C :   -0.231517
   2 C :   -0.187977
   3 C :   -0.228635
   4 C :   -0.225024
   5 H :    0.122448
   6 H :    0.112383
   7 H :    0.120720
   8 H :    0.107973
   9 H :    0.115059
  10 H :    0.085578
  11 H :    0.108578
  12 H :    0.102095
  13 H :    0.116123
  14 H :    0.119746
  15 C :   -0.237118
  16 C :   -0.209054
  17 C :   -0.128368
  18 C :   -0.230464
  19 C :   -0.212673
  20 H :    0.116616
  21 H :    0.113457
  22 H :    0.080567
  23 H :    0.108499
  24 H :    0.043676
  25 H :    0.118904
  26 H :    0.096393
  27 H :    0.107586
  28 H :    0.103940
  29 H :    0.115322
  30 C :   -0.218990
  31 C :   -0.197207
  32 C :   -0.242767
  33 C :   -0.230562
  34 C :   -0.201063
  35 H :    0.112761
  36 H :    0.109109
  37 H :    0.125095
  38 H :    0.101257
  39 H :    0.115629
  40 H :    0.122352
  41 H :    0.096310
  42 H :    0.095416
  43 H :    0.116199
  44 H :    0.096835
  45 C :   -0.234449
  46 C :   -0.203464
  47 C :   -0.203765
  48 C :   -0.250626
  49 C :   -0.224521
  50 H :    0.101638
  51 H :    0.123765
  52 H :    0.108127
  53 H :    0.110941
  54 H :    0.118033
  55 H :    0.108579
  56 H :    0.111931
  57 H :    0.110970
  58 H :    0.111930
  59 H :    0.111757
  60 C :   -0.184226
  61 C :   -0.221084
  62 C :   -0.215389
  63 C :   -0.215174
  64 C :   -0.236926
  65 H :    0.117493
  66 H :    0.099752
  67 H :    0.103419
  68 H :    0.102010
  69 H :    0.102328
  70 H :    0.110318
  71 H :    0.100974
  72 H :    0.118300
  73 H :    0.120835
  74 H :    0.099164
  75 C :   -0.191794
  76 C :   -0.227594
  77 C :   -0.204380
  78 C :   -0.209609
  79 C :   -0.243909
  80 H :    0.117944
  81 H :    0.101075
  82 H :    0.107403
  83 H :    0.092502
  84 H :    0.097447
  85 H :    0.117125
  86 H :    0.104802
  87 H :    0.111808
  88 H :    0.106703
  89 H :    0.119791
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259690
   1 C :   -0.255753
   2 C :   -0.254105
   3 C :   -0.268586
   4 C :   -0.257649
   5 H :    0.127390
   6 H :    0.129045
   7 H :    0.137202
   8 H :    0.127837
   9 H :    0.123121
  10 H :    0.133019
  11 H :    0.136673
  12 H :    0.121740
  13 H :    0.134980
  14 H :    0.122593
  15 C :   -0.264433
  16 C :   -0.282197
  17 C :   -0.261986
  18 C :   -0.262477
  19 C :   -0.245542
  20 H :    0.121909
  21 H :    0.129062
  22 H :    0.138028
  23 H :    0.137101
  24 H :    0.130703
  25 H :    0.138271
  26 H :    0.124044
  27 H :    0.140229
  28 H :    0.136518
  29 H :    0.127932
  30 C :   -0.251746
  31 C :   -0.265143
  32 C :   -0.245993
  33 C :   -0.264753
  34 C :   -0.253278
  35 H :    0.125887
  36 H :    0.134506
  37 H :    0.130400
  38 H :    0.133796
  39 H :    0.123394
  40 H :    0.128743
  41 H :    0.117022
  42 H :    0.127006
  43 H :    0.122263
  44 H :    0.130419
  45 C :   -0.261518
  46 C :   -0.251522
  47 C :   -0.245683
  48 C :   -0.271932
  49 C :   -0.273237
  50 H :    0.133442
  51 H :    0.129287
  52 H :    0.134179
  53 H :    0.120328
  54 H :    0.124543
  55 H :    0.126094
  56 H :    0.130026
  57 H :    0.136508
  58 H :    0.132366
  59 H :    0.138523
  60 C :   -0.250372
  61 C :   -0.272646
  62 C :   -0.283911
  63 C :   -0.263021
  64 C :   -0.263812
  65 H :    0.128424
  66 H :    0.143881
  67 H :    0.132629
  68 H :    0.132697
  69 H :    0.141249
  70 H :    0.132267
  71 H :    0.138393
  72 H :    0.129884
  73 H :    0.125531
  74 H :    0.130700
  75 C :   -0.256072
  76 C :   -0.272739
  77 C :   -0.262671
  78 C :   -0.282272
  79 C :   -0.263215
  80 H :    0.133396
  81 H :    0.141824
  82 H :    0.125854
  83 H :    0.131578
  84 H :    0.143542
  85 H :    0.122242
  86 H :    0.145570
  87 H :    0.130305
  88 H :    0.136370
  89 H :    0.125488

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.766429  s :     2.766429
      pz      :     1.015778  p :     3.035512
      px      :     0.997876
      py      :     1.021857
      dz2     :     0.090069  d :     0.410979
      dxz     :     0.087299
      dyz     :     0.059834
      dx2y2   :     0.103112
      dxy     :     0.070665
      f0      :     0.004214  f :     0.046771
      f+1     :     0.008334
      f-1     :     0.006449
      f+2     :     0.006447
      f-2     :     0.008240
      f+3     :     0.005530
      f-3     :     0.007557
  1 C s       :     2.775014  s :     2.775014
      pz      :     0.999066  p :     3.020658
      px      :     1.000267
      py      :     1.021325
      dz2     :     0.093570  d :     0.413875
      dxz     :     0.087803
      dyz     :     0.075033
      dx2y2   :     0.046024
      dxy     :     0.111444
      f0      :     0.007772  f :     0.046206
      f+1     :     0.009463
      f-1     :     0.004828
      f+2     :     0.007246
      f-2     :     0.005615
      f+3     :     0.006657
      f-3     :     0.004625
  2 C s       :     2.762901  s :     2.762901
      pz      :     0.993431  p :     3.027552
      px      :     1.007071
      py      :     1.027049
      dz2     :     0.075970  d :     0.416937
      dxz     :     0.092094
      dyz     :     0.098512
      dx2y2   :     0.074078
      dxy     :     0.076282
      f0      :     0.008350  f :     0.046715
      f+1     :     0.006983
      f-1     :     0.005456
      f+2     :     0.008561
      f-2     :     0.004313
      f+3     :     0.006595
      f-3     :     0.006456
  3 C s       :     2.767146  s :     2.767146
      pz      :     1.015783  p :     3.023339
      px      :     0.999281
      py      :     1.008275
      dz2     :     0.071956  d :     0.429886
      dxz     :     0.111186
      dyz     :     0.059328
      dx2y2   :     0.107077
      dxy     :     0.080340
      f0      :     0.005471  f :     0.048215
      f+1     :     0.007150
      f-1     :     0.005935
      f+2     :     0.007993
      f-2     :     0.006731
      f+3     :     0.006155
      f-3     :     0.008779
  4 C s       :     2.783627  s :     2.783627
      pz      :     1.004835  p :     3.016713
      px      :     0.988995
      py      :     1.022883
      dz2     :     0.068406  d :     0.412523
      dxz     :     0.105730
      dyz     :     0.079592
      dx2y2   :     0.085582
      dxy     :     0.073212
      f0      :     0.008103  f :     0.044785
      f+1     :     0.006288
      f-1     :     0.004802
      f+2     :     0.006661
      f-2     :     0.006824
      f+3     :     0.006278
      f-3     :     0.005827
  5 H s       :     0.803475  s :     0.803475
      pz      :     0.016413  p :     0.069136
      px      :     0.015215
      py      :     0.037507
  6 H s       :     0.799288  s :     0.799288
      pz      :     0.033166  p :     0.071667
      px      :     0.016768
      py      :     0.021733
  7 H s       :     0.801580  s :     0.801580
      pz      :     0.016226  p :     0.061217
      px      :     0.018798
      py      :     0.026194
  8 H s       :     0.803080  s :     0.803080
      pz      :     0.016437  p :     0.069083
      px      :     0.025416
      py      :     0.027230
  9 H s       :     0.802419  s :     0.802419
      pz      :     0.019836  p :     0.074460
      px      :     0.020439
      py      :     0.034185
 10 H s       :     0.798861  s :     0.798861
      pz      :     0.027025  p :     0.068120
      px      :     0.015842
      py      :     0.025252
 11 H s       :     0.803360  s :     0.803360
      pz      :     0.015256  p :     0.059967
      px      :     0.013552
      py      :     0.031159
 12 H s       :     0.802370  s :     0.802370
      pz      :     0.030399  p :     0.075890
      px      :     0.025832
      py      :     0.019660
 13 H s       :     0.805749  s :     0.805749
      pz      :     0.018557  p :     0.059271
      px      :     0.025906
      py      :     0.014807
 14 H s       :     0.803821  s :     0.803821
      pz      :     0.021803  p :     0.073587
      px      :     0.018092
      py      :     0.033692
 15 C s       :     2.764305  s :     2.764305
      pz      :     0.994435  p :     3.032738
      px      :     1.012756
      py      :     1.025548
      dz2     :     0.089642  d :     0.419531
      dxz     :     0.105891
      dyz     :     0.051288
      dx2y2   :     0.096804
      dxy     :     0.075906
      f0      :     0.007241  f :     0.047859
      f+1     :     0.007885
      f-1     :     0.006248
      f+2     :     0.006514
      f-2     :     0.005995
      f+3     :     0.005122
      f-3     :     0.008854
 16 C s       :     2.764570  s :     2.764570
      pz      :     0.990211  p :     3.017053
      px      :     1.007379
      py      :     1.019462
      dz2     :     0.086252  d :     0.450438
      dxz     :     0.117291
      dyz     :     0.089169
      dx2y2   :     0.063955
      dxy     :     0.093771
      f0      :     0.009853  f :     0.050137
      f+1     :     0.009148
      f-1     :     0.005440
      f+2     :     0.006548
      f-2     :     0.006523
      f+3     :     0.006966
      f-3     :     0.005659
 17 C s       :     2.772222  s :     2.772222
      pz      :     1.000048  p :     3.025391
      px      :     1.005487
      py      :     1.019856
      dz2     :     0.104975  d :     0.416474
      dxz     :     0.097508
      dyz     :     0.071589
      dx2y2   :     0.050609
      dxy     :     0.091793
      f0      :     0.006644  f :     0.047899
      f+1     :     0.011183
      f-1     :     0.008430
      f+2     :     0.006454
      f-2     :     0.005544
      f+3     :     0.005917
      f-3     :     0.003726
 18 C s       :     2.786136  s :     2.786136
      pz      :     1.001039  p :     3.025628
      px      :     1.003893
      py      :     1.020696
      dz2     :     0.066479  d :     0.405500
      dxz     :     0.101087
      dyz     :     0.087815
      dx2y2   :     0.089419
      dxy     :     0.060701
      f0      :     0.005968  f :     0.045212
      f+1     :     0.011724
      f-1     :     0.003223
      f+2     :     0.006262
      f-2     :     0.006114
      f+3     :     0.003954
      f-3     :     0.007968
 19 C s       :     2.801038  s :     2.801038
      pz      :     0.985494  p :     3.013507
      px      :     0.999901
      py      :     1.028113
      dz2     :     0.097028  d :     0.388965
      dxz     :     0.096351
      dyz     :     0.065182
      dx2y2   :     0.048137
      dxy     :     0.082268
      f0      :     0.008060  f :     0.042032
      f+1     :     0.007151
      f-1     :     0.005229
      f+2     :     0.007488
      f-2     :     0.006485
      f+3     :     0.004652
      f-3     :     0.002967
 20 H s       :     0.804862  s :     0.804862
      pz      :     0.031850  p :     0.073228
      px      :     0.020048
      py      :     0.021330
 21 H s       :     0.803970  s :     0.803970
      pz      :     0.015377  p :     0.066968
      px      :     0.015369
      py      :     0.036222
 22 H s       :     0.793291  s :     0.793291
      pz      :     0.018228  p :     0.068682
      px      :     0.021592
      py      :     0.028861
 23 H s       :     0.802355  s :     0.802355
      pz      :     0.018208  p :     0.060544
      px      :     0.015196
      py      :     0.027140
 24 H s       :     0.796150  s :     0.796150
      pz      :     0.017966  p :     0.073147
      px      :     0.018962
      py      :     0.036219
 25 H s       :     0.799178  s :     0.799178
      pz      :     0.014793  p :     0.062551
      px      :     0.022262
      py      :     0.025496
 26 H s       :     0.805169  s :     0.805169
      pz      :     0.028291  p :     0.070786
      px      :     0.016216
      py      :     0.026280
 27 H s       :     0.801655  s :     0.801655
      pz      :     0.015112  p :     0.058115
      px      :     0.012089
      py      :     0.030914
 28 H s       :     0.804441  s :     0.804441
      pz      :     0.014478  p :     0.059041
      px      :     0.022555
      py      :     0.022008
 29 H s       :     0.805512  s :     0.805512
      pz      :     0.015560  p :     0.066556
      px      :     0.018163
      py      :     0.032832
 30 C s       :     2.788900  s :     2.788900
      pz      :     0.993794  p :     3.023273
      px      :     1.002806
      py      :     1.026672
      dz2     :     0.083672  d :     0.396558
      dxz     :     0.092625
      dyz     :     0.077773
      dx2y2   :     0.041974
      dxy     :     0.100515
      f0      :     0.007963  f :     0.043015
      f+1     :     0.008338
      f-1     :     0.003888
      f+2     :     0.007754
      f-2     :     0.005669
      f+3     :     0.005068
      f-3     :     0.004335
 31 C s       :     2.780664  s :     2.780664
      pz      :     1.005875  p :     3.030676
      px      :     1.001254
      py      :     1.023547
      dz2     :     0.053195  d :     0.409543
      dxz     :     0.097280
      dyz     :     0.104686
      dx2y2   :     0.079920
      dxy     :     0.074463
      f0      :     0.005953  f :     0.044260
      f+1     :     0.009645
      f-1     :     0.003143
      f+2     :     0.006479
      f-2     :     0.006786
      f+3     :     0.007437
      f-3     :     0.004817
 32 C s       :     2.795735  s :     2.795735
      pz      :     0.995773  p :     3.031146
      px      :     1.009763
      py      :     1.025610
      dz2     :     0.071712  d :     0.378815
      dxz     :     0.090202
      dyz     :     0.075183
      dx2y2   :     0.105293
      dxy     :     0.036425
      f0      :     0.007146  f :     0.040297
      f+1     :     0.005536
      f-1     :     0.004838
      f+2     :     0.006123
      f-2     :     0.007332
      f+3     :     0.004117
      f-3     :     0.005206
 33 C s       :     2.778343  s :     2.778343
      pz      :     1.002044  p :     3.042205
      px      :     1.009507
      py      :     1.030655
      dz2     :     0.098917  d :     0.401702
      dxz     :     0.081263
      dyz     :     0.052824
      dx2y2   :     0.067813
      dxy     :     0.100885
      f0      :     0.006215  f :     0.042503
      f+1     :     0.006646
      f-1     :     0.005638
      f+2     :     0.006522
      f-2     :     0.003970
      f+3     :     0.008466
      f-3     :     0.005046
 34 C s       :     2.778929  s :     2.778929
      pz      :     0.997149  p :     3.029871
      px      :     1.004649
      py      :     1.028073
      dz2     :     0.092623  d :     0.400224
      dxz     :     0.103504
      dyz     :     0.046548
      dx2y2   :     0.089217
      dxy     :     0.068332
      f0      :     0.006645  f :     0.044254
      f+1     :     0.007233
      f-1     :     0.006542
      f+2     :     0.004768
      f-2     :     0.006310
      f+3     :     0.004643
      f-3     :     0.008114
 35 H s       :     0.806438  s :     0.806438
      pz      :     0.019742  p :     0.067675
      px      :     0.019561
      py      :     0.028372
 36 H s       :     0.803129  s :     0.803129
      pz      :     0.015333  p :     0.062365
      px      :     0.023947
      py      :     0.023085
 37 H s       :     0.802964  s :     0.802964
      pz      :     0.022166  p :     0.066637
      px      :     0.015124
      py      :     0.029347
 38 H s       :     0.798728  s :     0.798728
      pz      :     0.022472  p :     0.067476
      px      :     0.017991
      py      :     0.027013
 39 H s       :     0.806762  s :     0.806762
      pz      :     0.017276  p :     0.069844
      px      :     0.015683
      py      :     0.036885
 40 H s       :     0.805841  s :     0.805841
      pz      :     0.019288  p :     0.065416
      px      :     0.031819
      py      :     0.014308
 41 H s       :     0.809530  s :     0.809530
      pz      :     0.035534  p :     0.073448
      px      :     0.018481
      py      :     0.019433
 42 H s       :     0.803018  s :     0.803018
      pz      :     0.016815  p :     0.069975
      px      :     0.022866
      py      :     0.030295
 43 H s       :     0.806438  s :     0.806438
      pz      :     0.031624  p :     0.071299
      px      :     0.019974
      py      :     0.019702
 44 H s       :     0.802635  s :     0.802635
      pz      :     0.014928  p :     0.066946
      px      :     0.014932
      py      :     0.037086
 45 C s       :     2.795438  s :     2.795438
      pz      :     1.007254  p :     3.025804
      px      :     1.003086
      py      :     1.015464
      dz2     :     0.085994  d :     0.396857
      dxz     :     0.102667
      dyz     :     0.055463
      dx2y2   :     0.087122
      dxy     :     0.065611
      f0      :     0.005505  f :     0.043419
      f+1     :     0.007869
      f-1     :     0.006180
      f+2     :     0.005290
      f-2     :     0.007257
      f+3     :     0.004669
      f-3     :     0.006650
 46 C s       :     2.791623  s :     2.791623
      pz      :     1.021457  p :     3.026388
      px      :     1.005598
      py      :     0.999333
      dz2     :     0.098148  d :     0.391623
      dxz     :     0.055995
      dyz     :     0.053583
      dx2y2   :     0.081514
      dxy     :     0.102384
      f0      :     0.006079  f :     0.041888
      f+1     :     0.003541
      f-1     :     0.004322
      f+2     :     0.007931
      f-2     :     0.006268
      f+3     :     0.007622
      f-3     :     0.006125
 47 C s       :     2.787359  s :     2.787359
      pz      :     1.009322  p :     3.031556
      px      :     1.017568
      py      :     1.004666
      dz2     :     0.072563  d :     0.384867
      dxz     :     0.063398
      dyz     :     0.103500
      dx2y2   :     0.094736
      dxy     :     0.050669
      f0      :     0.007095  f :     0.041901
      f+1     :     0.005377
      f-1     :     0.005847
      f+2     :     0.005622
      f-2     :     0.007295
      f+3     :     0.006292
      f-3     :     0.004373
 48 C s       :     2.789667  s :     2.789667
      pz      :     1.004929  p :     3.023914
      px      :     1.009773
      py      :     1.009212
      dz2     :     0.082085  d :     0.413809
      dxz     :     0.106104
      dyz     :     0.061308
      dx2y2   :     0.093116
      dxy     :     0.071196
      f0      :     0.005975  f :     0.044541
      f+1     :     0.007267
      f-1     :     0.006048
      f+2     :     0.004556
      f-2     :     0.008307
      f+3     :     0.007555
      f-3     :     0.004833
 49 C s       :     2.786694  s :     2.786694
      pz      :     1.012132  p :     3.030996
      px      :     1.007915
      py      :     1.010949
      dz2     :     0.080973  d :     0.410081
      dxz     :     0.066600
      dyz     :     0.096658
      dx2y2   :     0.067554
      dxy     :     0.098296
      f0      :     0.006107  f :     0.045466
      f+1     :     0.007109
      f-1     :     0.006198
      f+2     :     0.006690
      f-2     :     0.006357
      f+3     :     0.005868
      f-3     :     0.007137
 50 H s       :     0.802670  s :     0.802670
      pz      :     0.027022  p :     0.063888
      px      :     0.020704
      py      :     0.016161
 51 H s       :     0.806968  s :     0.806968
      pz      :     0.013663  p :     0.063745
      px      :     0.014674
      py      :     0.035408
 52 H s       :     0.802164  s :     0.802164
      pz      :     0.015874  p :     0.063657
      px      :     0.020811
      py      :     0.026971
 53 H s       :     0.807050  s :     0.807050
      pz      :     0.039491  p :     0.072622
      px      :     0.016977
      py      :     0.016154
 54 H s       :     0.805822  s :     0.805822
      pz      :     0.017152  p :     0.069635
      px      :     0.037051
      py      :     0.015432
 55 H s       :     0.804671  s :     0.804671
      pz      :     0.023271  p :     0.069235
      px      :     0.017267
      py      :     0.028697
 56 H s       :     0.804509  s :     0.804509
      pz      :     0.029150  p :     0.065465
      px      :     0.019920
      py      :     0.016395
 57 H s       :     0.803722  s :     0.803722
      pz      :     0.013347  p :     0.059770
      px      :     0.013617
      py      :     0.032807
 58 H s       :     0.802201  s :     0.802201
      pz      :     0.027814  p :     0.065433
      px      :     0.014694
      py      :     0.022926
 59 H s       :     0.801073  s :     0.801073
      pz      :     0.013245  p :     0.060403
      px      :     0.026809
      py      :     0.020349
 60 C s       :     2.788548  s :     2.788548
      pz      :     1.001011  p :     3.018267
      px      :     1.003090
      py      :     1.014166
      dz2     :     0.090424  d :     0.398934
      dxz     :     0.082153
      dyz     :     0.083780
      dx2y2   :     0.048850
      dxy     :     0.093727
      f0      :     0.008260  f :     0.044623
      f+1     :     0.009206
      f-1     :     0.004945
      f+2     :     0.006972
      f-2     :     0.004460
      f+3     :     0.006629
      f-3     :     0.004151
 61 C s       :     2.775457  s :     2.775457
      pz      :     1.003495  p :     3.018648
      px      :     1.001391
      py      :     1.013762
      dz2     :     0.069775  d :     0.430646
      dxz     :     0.097388
      dyz     :     0.115255
      dx2y2   :     0.072974
      dxy     :     0.075254
      f0      :     0.010565  f :     0.047894
      f+1     :     0.007825
      f-1     :     0.004453
      f+2     :     0.007412
      f-2     :     0.006699
      f+3     :     0.006272
      f-3     :     0.004668
 62 C s       :     2.756490  s :     2.756490
      pz      :     1.011732  p :     3.026206
      px      :     1.007969
      py      :     1.006505
      dz2     :     0.125431  d :     0.449741
      dxz     :     0.086153
      dyz     :     0.093042
      dx2y2   :     0.111835
      dxy     :     0.033280
      f0      :     0.009292  f :     0.051474
      f+1     :     0.009427
      f-1     :     0.008538
      f+2     :     0.006945
      f-2     :     0.009169
      f+3     :     0.003752
      f-3     :     0.004350
 63 C s       :     2.775704  s :     2.775704
      pz      :     0.999179  p :     3.017298
      px      :     1.000626
      py      :     1.017492
      dz2     :     0.071477  d :     0.422097
      dxz     :     0.090952
      dyz     :     0.104106
      dx2y2   :     0.069569
      dxy     :     0.085993
      f0      :     0.007932  f :     0.047922
      f+1     :     0.007022
      f-1     :     0.006230
      f+2     :     0.007773
      f-2     :     0.006477
      f+3     :     0.008007
      f-3     :     0.004481
 64 C s       :     2.780522  s :     2.780522
      pz      :     0.999925  p :     3.026316
      px      :     1.003128
      py      :     1.023263
      dz2     :     0.089911  d :     0.411743
      dxz     :     0.109643
      dyz     :     0.058707
      dx2y2   :     0.102402
      dxy     :     0.051079
      f0      :     0.007244  f :     0.045232
      f+1     :     0.006953
      f-1     :     0.008192
      f+2     :     0.005610
      f-2     :     0.005818
      f+3     :     0.006314
      f-3     :     0.005101
 65 H s       :     0.803096  s :     0.803096
      pz      :     0.025434  p :     0.068480
      px      :     0.016844
      py      :     0.026202
 66 H s       :     0.795127  s :     0.795127
      pz      :     0.013834  p :     0.060992
      px      :     0.020560
      py      :     0.026598
 67 H s       :     0.802852  s :     0.802852
      pz      :     0.020969  p :     0.064519
      px      :     0.014150
      py      :     0.029400
 68 H s       :     0.805357  s :     0.805357
      pz      :     0.019263  p :     0.061946
      px      :     0.018889
      py      :     0.023794
 69 H s       :     0.796068  s :     0.796068
      pz      :     0.014508  p :     0.062683
      px      :     0.014579
      py      :     0.033596
 70 H s       :     0.798441  s :     0.798441
      pz      :     0.015794  p :     0.069293
      px      :     0.036981
      py      :     0.016518
 71 H s       :     0.799647  s :     0.799647
      pz      :     0.023482  p :     0.061960
      px      :     0.016262
      py      :     0.022215
 72 H s       :     0.804995  s :     0.804995
      pz      :     0.018847  p :     0.065121
      px      :     0.021533
      py      :     0.024740
 73 H s       :     0.807133  s :     0.807133
      pz      :     0.021108  p :     0.067336
      px      :     0.030888
      py      :     0.015340
 74 H s       :     0.801675  s :     0.801675
      pz      :     0.015282  p :     0.067625
      px      :     0.016956
      py      :     0.035387
 75 C s       :     2.771722  s :     2.771722
      pz      :     1.001403  p :     3.017975
      px      :     0.996824
      py      :     1.019748
      dz2     :     0.097596  d :     0.418219
      dxz     :     0.079047
      dyz     :     0.068527
      dx2y2   :     0.069713
      dxy     :     0.103334
      f0      :     0.004145  f :     0.048156
      f+1     :     0.008388
      f-1     :     0.008201
      f+2     :     0.006989
      f-2     :     0.006585
      f+3     :     0.007368
      f-3     :     0.006481
 76 C s       :     2.767371  s :     2.767371
      pz      :     0.996023  p :     3.020127
      px      :     1.009019
      py      :     1.015085
      dz2     :     0.105231  d :     0.435757
      dxz     :     0.072704
      dyz     :     0.098398
      dx2y2   :     0.117914
      dxy     :     0.041510
      f0      :     0.007356  f :     0.049484
      f+1     :     0.010302
      f-1     :     0.008246
      f+2     :     0.006660
      f-2     :     0.006764
      f+3     :     0.005040
      f-3     :     0.005116
 77 C s       :     2.757205  s :     2.757205
      pz      :     0.995828  p :     3.023367
      px      :     1.011072
      py      :     1.016466
      dz2     :     0.078064  d :     0.432370
      dxz     :     0.099894
      dyz     :     0.096516
      dx2y2   :     0.075457
      dxy     :     0.082438
      f0      :     0.010505  f :     0.049730
      f+1     :     0.007480
      f-1     :     0.005533
      f+2     :     0.005698
      f-2     :     0.007055
      f+3     :     0.007790
      f-3     :     0.005668
 78 C s       :     2.763255  s :     2.763255
      pz      :     0.995189  p :     3.012133
      px      :     1.006518
      py      :     1.010427
      dz2     :     0.093851  d :     0.454845
      dxz     :     0.081164
      dyz     :     0.103690
      dx2y2   :     0.073930
      dxy     :     0.102209
      f0      :     0.009032  f :     0.052039
      f+1     :     0.008171
      f-1     :     0.006441
      f+2     :     0.008925
      f-2     :     0.006103
      f+3     :     0.007119
      f-3     :     0.006248
 79 C s       :     2.764439  s :     2.764439
      pz      :     1.008141  p :     3.024793
      px      :     1.003967
      py      :     1.012686
      dz2     :     0.099351  d :     0.425635
      dxz     :     0.101825
      dyz     :     0.073943
      dx2y2   :     0.108998
      dxy     :     0.041519
      f0      :     0.010197  f :     0.048348
      f+1     :     0.006749
      f-1     :     0.006992
      f+2     :     0.006128
      f-2     :     0.008371
      f+3     :     0.004701
      f-3     :     0.005210
 80 H s       :     0.801039  s :     0.801039
      pz      :     0.032404  p :     0.065565
      px      :     0.015396
      py      :     0.017765
 81 H s       :     0.793236  s :     0.793236
      pz      :     0.014379  p :     0.064941
      px      :     0.024520
      py      :     0.026042
 82 H s       :     0.804904  s :     0.804904
      pz      :     0.015780  p :     0.069243
      px      :     0.037483
      py      :     0.015980
 83 H s       :     0.805126  s :     0.805126
      pz      :     0.017026  p :     0.063296
      px      :     0.014582
      py      :     0.031688
 84 H s       :     0.790020  s :     0.790020
      pz      :     0.018670  p :     0.066437
      px      :     0.023838
      py      :     0.023929
 85 H s       :     0.804271  s :     0.804271
      pz      :     0.022777  p :     0.073487
      px      :     0.016935
      py      :     0.033776
 86 H s       :     0.798979  s :     0.798979
      pz      :     0.022544  p :     0.055450
      px      :     0.011397
      py      :     0.021509
 87 H s       :     0.802995  s :     0.802995
      pz      :     0.015673  p :     0.066699
      px      :     0.028501
      py      :     0.022525
 88 H s       :     0.798670  s :     0.798670
      pz      :     0.015402  p :     0.064959
      px      :     0.015126
      py      :     0.034431
 89 H s       :     0.803796  s :     0.803796
      pz      :     0.018603  p :     0.070716
      px      :     0.034828
      py      :     0.017285


                      *****************************
                      * 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      6.2272     6.0000    -0.2272     4.0016     3.6866     0.3150
  1 C      6.2315     6.0000    -0.2315     3.9992     3.6799     0.3192
  2 C      6.1880     6.0000    -0.1880     3.9916     3.6808     0.3108
  3 C      6.2286     6.0000    -0.2286     3.9853     3.6680     0.3173
  4 C      6.2250     6.0000    -0.2250     3.9626     3.6397     0.3229
  5 H      0.8776     1.0000     0.1224     0.9724     0.9238     0.0486
  6 H      0.8876     1.0000     0.1124     0.9791     0.9306     0.0485
  7 H      0.8793     1.0000     0.1207     0.9727     0.9214     0.0512
  8 H      0.8920     1.0000     0.1080     0.9805     0.9297     0.0508
  9 H      0.8849     1.0000     0.1151     0.9844     0.9373     0.0471
 10 H      0.9144     1.0000     0.0856     0.9964     0.9434     0.0529
 11 H      0.8914     1.0000     0.1086     0.9756     0.9235     0.0521
 12 H      0.8979     1.0000     0.1021     0.9908     0.9423     0.0485
 13 H      0.8839     1.0000     0.1161     0.9732     0.9211     0.0520
 14 H      0.8803     1.0000     0.1197     0.9735     0.9239     0.0496
 15 C      6.2371     6.0000    -0.2371     4.0067     3.6947     0.3119
 16 C      6.2091     6.0000    -0.2091     3.9841     3.6666     0.3175
 17 C      6.1284     6.0000    -0.1284     3.9606     3.6496     0.3110
 18 C      6.2305     6.0000    -0.2305     4.0014     3.6783     0.3230
 19 C      6.2127     6.0000    -0.2127     3.9813     3.6552     0.3261
 20 H      0.8834     1.0000     0.1166     0.9824     0.9353     0.0471
 21 H      0.8865     1.0000     0.1135     0.9732     0.9227     0.0505
 22 H      0.9194     1.0000     0.0806     0.9838     0.9302     0.0536
 23 H      0.8915     1.0000     0.1085     0.9741     0.9214     0.0527
 24 H      0.9563     1.0000     0.0437     1.0204     0.9643     0.0561
 25 H      0.8811     1.0000     0.1189     0.9745     0.9239     0.0506
 26 H      0.9036     1.0000     0.0964     0.9921     0.9406     0.0514
 27 H      0.8924     1.0000     0.1076     0.9760     0.9225     0.0535
 28 H      0.8961     1.0000     0.1039     0.9796     0.9252     0.0544
 29 H      0.8847     1.0000     0.1153     0.9776     0.9274     0.0502
 30 C      6.2190     6.0000    -0.2190     4.0221     3.7016     0.3205
 31 C      6.1972     6.0000    -0.1972     3.9955     3.6797     0.3158
 32 C      6.2428     6.0000    -0.2428     3.9863     3.6602     0.3262
 33 C      6.2306     6.0000    -0.2306     4.0008     3.6769     0.3239
 34 C      6.2011     6.0000    -0.2011     3.9922     3.6766     0.3157
 35 H      0.8872     1.0000     0.1128     0.9783     0.9285     0.0498
 36 H      0.8909     1.0000     0.1091     0.9768     0.9243     0.0525
 37 H      0.8749     1.0000     0.1251     0.9772     0.9278     0.0494
 38 H      0.8987     1.0000     0.1013     0.9832     0.9312     0.0520
 39 H      0.8844     1.0000     0.1156     0.9808     0.9310     0.0499
 40 H      0.8776     1.0000     0.1224     0.9767     0.9261     0.0506
 41 H      0.9037     1.0000     0.0963     0.9840     0.9320     0.0520
 42 H      0.9046     1.0000     0.0954     0.9853     0.9322     0.0531
 43 H      0.8838     1.0000     0.1162     0.9757     0.9272     0.0485
 44 H      0.9032     1.0000     0.0968     0.9893     0.9361     0.0532
 45 C      6.2344     6.0000    -0.2344     3.9890     3.6664     0.3226
 46 C      6.2035     6.0000    -0.2035     3.9809     3.6629     0.3180
 47 C      6.2038     6.0000    -0.2038     3.9959     3.6806     0.3153
 48 C      6.2506     6.0000    -0.2506     3.9838     3.6607     0.3231
 49 C      6.2245     6.0000    -0.2245     3.9886     3.6717     0.3170
 50 H      0.8984     1.0000     0.1016     0.9768     0.9241     0.0527
 51 H      0.8762     1.0000     0.1238     0.9752     0.9248     0.0504
 52 H      0.8919     1.0000     0.1081     0.9791     0.9273     0.0518
 53 H      0.8891     1.0000     0.1109     0.9817     0.9334     0.0483
 54 H      0.8820     1.0000     0.1180     0.9806     0.9318     0.0488
 55 H      0.8914     1.0000     0.1086     0.9788     0.9291     0.0497
 56 H      0.8881     1.0000     0.1119     0.9747     0.9237     0.0511
 57 H      0.8890     1.0000     0.1110     0.9734     0.9198     0.0536
 58 H      0.8881     1.0000     0.1119     0.9792     0.9286     0.0506
 59 H      0.8882     1.0000     0.1118     0.9751     0.9224     0.0527
 60 C      6.1842     6.0000    -0.1842     4.0029     3.6873     0.3156
 61 C      6.2211     6.0000    -0.2211     3.9973     3.6795     0.3177
 62 C      6.2154     6.0000    -0.2154     3.9956     3.6863     0.3093
 63 C      6.2152     6.0000    -0.2152     3.9841     3.6688     0.3153
 64 C      6.2369     6.0000    -0.2369     3.9856     3.6680     0.3175
 65 H      0.8825     1.0000     0.1175     0.9803     0.9318     0.0485
 66 H      0.9002     1.0000     0.0998     0.9819     0.9290     0.0529
 67 H      0.8966     1.0000     0.1034     0.9830     0.9315     0.0515
 68 H      0.8980     1.0000     0.1020     0.9789     0.9265     0.0525
 69 H      0.8977     1.0000     0.1023     0.9782     0.9264     0.0518
 70 H      0.8897     1.0000     0.1103     0.9877     0.9384     0.0493
 71 H      0.8990     1.0000     0.1010     0.9760     0.9229     0.0531
 72 H      0.8817     1.0000     0.1183     0.9762     0.9263     0.0498
 73 H      0.8792     1.0000     0.1208     0.9744     0.9253     0.0491
 74 H      0.9008     1.0000     0.0992     0.9784     0.9267     0.0516
 75 C      6.1918     6.0000    -0.1918     4.0018     3.6902     0.3116
 76 C      6.2276     6.0000    -0.2276     3.9664     3.6527     0.3138
 77 C      6.2044     6.0000    -0.2044     3.9987     3.6920     0.3066
 78 C      6.2096     6.0000    -0.2096     3.9891     3.6774     0.3117
 79 C      6.2439     6.0000    -0.2439     4.0068     3.6950     0.3118
 80 H      0.8821     1.0000     0.1179     0.9791     0.9296     0.0495
 81 H      0.8989     1.0000     0.1011     0.9788     0.9271     0.0517
 82 H      0.8926     1.0000     0.1074     0.9808     0.9311     0.0497
 83 H      0.9075     1.0000     0.0925     0.9808     0.9276     0.0532
 84 H      0.9026     1.0000     0.0974     0.9797     0.9285     0.0512
 85 H      0.8829     1.0000     0.1171     0.9825     0.9354     0.0471
 86 H      0.8952     1.0000     0.1048     0.9712     0.9163     0.0549
 87 H      0.8882     1.0000     0.1118     0.9763     0.9264     0.0500
 88 H      0.8933     1.0000     0.1067     0.9717     0.9200     0.0517
 89 H      0.8802     1.0000     0.1198     0.9785     0.9299     0.0486

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9256 B(  0-C ,  4-C ) :   0.9069 B(  0-C ,  5-H ) :   0.9396 
B(  0-C ,  6-H ) :   0.9370 B(  1-C ,  2-C ) :   0.9144 B(  1-C ,  7-H ) :   0.9269 
B(  1-C ,  8-H ) :   0.9441 B(  2-C ,  3-C ) :   0.9253 B(  2-C ,  9-H ) :   0.9421 
B(  2-C , 10-H ) :   0.9414 B(  3-C ,  4-C ) :   0.9063 B(  3-C , 11-H ) :   0.9255 
B(  3-C , 12-H ) :   0.9508 B(  4-C , 13-H ) :   0.9197 B(  4-C , 14-H ) :   0.9478 
B( 15-C , 16-C ) :   0.9176 B( 15-C , 19-C ) :   0.9171 B( 15-C , 20-H ) :   0.9385 
B( 15-C , 21-H ) :   0.9439 B( 16-C , 17-C ) :   0.9214 B( 16-C , 22-H ) :   0.9515 
B( 16-C , 23-H ) :   0.9193 B( 17-C , 18-C ) :   0.9031 B( 17-C , 24-H ) :   0.9488 
B( 17-C , 25-H ) :   0.9235 B( 18-C , 19-C ) :   0.9270 B( 18-C , 26-H ) :   0.9434 
B( 18-C , 27-H ) :   0.9263 B( 19-C , 28-H ) :   0.9290 B( 19-C , 29-H ) :   0.9341 
B( 30-C , 31-C ) :   0.9330 B( 30-C , 34-C ) :   0.9134 B( 30-C , 35-H ) :   0.9408 
B( 30-C , 36-H ) :   0.9328 B( 31-C , 32-C ) :   0.9144 B( 31-C , 37-H ) :   0.9336 
B( 31-C , 38-H ) :   0.9414 B( 32-C , 33-C ) :   0.9048 B( 32-C , 39-H ) :   0.9392 
B( 32-C , 40-H ) :   0.9336 B( 33-C , 34-C ) :   0.9215 B( 33-C , 41-H ) :   0.9405 
B( 33-C , 42-H ) :   0.9491 B( 34-C , 43-H ) :   0.9437 B( 34-C , 44-H ) :   0.9428 
B( 45-C , 46-C ) :   0.9097 B( 45-C , 49-C ) :   0.9157 B( 45-C , 50-H ) :   0.9435 
B( 45-C , 51-H ) :   0.9322 B( 46-C , 47-C ) :   0.9213 B( 46-C , 52-H ) :   0.9312 
B( 46-C , 53-H ) :   0.9454 B( 47-C , 48-C ) :   0.9102 B( 47-C , 54-H ) :   0.9353 
B( 47-C , 55-H ) :   0.9430 B( 48-C , 49-C ) :   0.9217 B( 48-C , 56-H ) :   0.9375 
B( 48-C , 57-H ) :   0.9329 B( 49-C , 58-H ) :   0.9380 B( 49-C , 59-H ) :   0.9321 
B( 60-C , 61-C ) :   0.9306 B( 60-C , 64-C ) :   0.9223 B( 60-C , 65-H ) :   0.9321 
B( 60-C , 66-H ) :   0.9321 B( 61-C , 62-C ) :   0.9194 B( 61-C , 67-H ) :   0.9339 
B( 61-C , 68-H ) :   0.9294 B( 62-C , 63-C ) :   0.9205 B( 62-C , 69-H ) :   0.9379 
B( 62-C , 70-H ) :   0.9435 B( 63-C , 64-C ) :   0.9071 B( 63-C , 71-H ) :   0.9391 
B( 63-C , 72-H ) :   0.9379 B( 64-C , 73-H ) :   0.9377 B( 64-C , 74-H ) :   0.9409 
B( 75-C , 76-C ) :   0.9158 B( 75-C , 79-C ) :   0.9271 B( 75-C , 80-H ) :   0.9351 
B( 75-C , 81-H ) :   0.9430 B( 76-C , 77-C ) :   0.9049 B( 76-C , 82-H ) :   0.9494 
B( 76-C , 83-H ) :   0.9276 B( 77-C , 78-C ) :   0.9364 B( 77-C , 84-H ) :   0.9416 
B( 77-C , 85-H ) :   0.9365 B( 78-C , 79-C ) :   0.9164 B( 78-C , 86-H ) :   0.9329 
B( 78-C , 87-H ) :   0.9384 B( 79-C , 88-H ) :   0.9435 B( 79-C , 89-H ) :   0.9394 



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

Total time                : 1776.152 sec
Integral trafo            :   17.723 sec (  1.0%)
FC preparation            :   39.927 sec (  2.2%)
I/O of integrals          :    0.557 sec (  0.0%)
K(i,j) Operators          :   99.923 sec (  5.6%)
T(i,j) pair energies      :    8.412 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.836 sec (  0.0%)
Gamma(ia|P)               :   92.032 sec (  5.2%)
Gamma-Trafo               :    6.703 sec (  0.4%)
D(virtual)                :    2.744 sec (  0.2%)
D(internal)               :  269.803 sec ( 15.2%)
W(virtual)                :    5.489 sec (  0.3%)
W(internal)               :  548.938 sec ( 30.9%)
L(virtual)                :   89.575 sec (  5.0%)
L(internal)               :    3.358 sec (  0.2%)
G(D)                      :   21.752 sec (  1.2%)
G(Z)                      :   22.430 sec (  1.3%)
Z-Vector Solution         :   55.444 sec (  3.1%)
3-Index Derivative        :  115.531 sec (  6.5%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   23.057 sec (  1.3%)
Separable Gradient (COSX) :  170.006 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.310961963 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01575979  -0.01881531  -0.00876632
  1:  -0.01441097  -0.01544063  -0.02643541
  2:   0.02087951   0.01899645   0.01259609
  3:   0.00421432  -0.01139134   0.05020530
  4:   0.00864040  -0.01349876   0.02539331
  5:   0.00023114   0.00887483  -0.00098336
  6:   0.00783432  -0.00943808   0.02628522
  7:   0.01774989   0.01155866   0.00226102
  8:  -0.01151893   0.00692461  -0.00599115
  9:  -0.02632783  -0.03140077  -0.00973689
 10:  -0.00601573   0.01191539  -0.00226937
 11:  -0.01181543   0.01541114  -0.00296507
 12:   0.01763804   0.00208748  -0.04167842
 13:  -0.02337997   0.00529883  -0.00627302
 14:   0.00480249   0.01177794  -0.00563697
 15:  -0.00947920  -0.00716871   0.04973016
 16:   0.04463148   0.02090189  -0.02336297
 17:  -0.00960149   0.01536889  -0.00070354
 18:  -0.01801776   0.03862224  -0.01187182
 19:  -0.00855710  -0.03652493  -0.00124133
 20:  -0.01110596   0.01984408  -0.02626287
 21:  -0.00017639  -0.00878102   0.00417710
 22:   0.00421916  -0.00323437  -0.00759128
 23:  -0.01187483  -0.00840590   0.00896830
 24:   0.00560925  -0.00480506   0.01346244
 25:  -0.00038430  -0.01273108  -0.00977556
 26:  -0.00161373  -0.00382814   0.00582490
 27:   0.00439828  -0.02597958  -0.00584873
 28:   0.00969725   0.02452843  -0.00969476
 29:  -0.00253614   0.00008541   0.00799265
 30:   0.00156913   0.02397287   0.03447083
 31:  -0.01615379  -0.00536187   0.00843065
 32:   0.02417396  -0.02274026   0.01763634
 33:  -0.00959230  -0.00140586  -0.02473518
 34:  -0.00794995  -0.01418668  -0.04010516
 35:   0.00142004  -0.00500354  -0.00424442
 36:  -0.01026760  -0.00293800  -0.01185876
 37:   0.00468533   0.00040338  -0.00145323
 38:   0.00142137  -0.00454134  -0.01027208
 39:   0.00316255   0.01189145   0.00909619
 40:   0.00399009  -0.00652591   0.00521523
 41:  -0.00325150   0.02731001   0.01670801
 42:  -0.00202582  -0.01304350  -0.01704375
 43:   0.01570015   0.01322417   0.01232475
 44:  -0.00705641  -0.00235759   0.00530061
 45:   0.00047643  -0.02493453  -0.01410457
 46:   0.00346388   0.00884111   0.04102365
 47:   0.03379676   0.03564504   0.00987941
 48:  -0.01288392  -0.02879107   0.00016898
 49:   0.01546795  -0.00637006  -0.00943082
 50:   0.00417108   0.00325003   0.01027556
 51:  -0.01073895  -0.00937115  -0.00007857
 52:  -0.00610843  -0.01348890  -0.00607899
 53:  -0.01001544   0.00200948  -0.02712955
 54:  -0.01421211   0.00512067   0.00308159
 55:   0.00662679  -0.00708753  -0.01238939
 56:  -0.00064150   0.00237047  -0.00211484
 57:   0.00041224   0.02178771   0.00006999
 58:   0.00264046  -0.00496112   0.00277076
 59:  -0.01195800   0.01535401   0.00467003
 60:   0.01598422   0.02579937  -0.02666805
 61:  -0.01236562  -0.00909602   0.02204188
 62:   0.00770714   0.02216866  -0.01096711
 63:  -0.03359193   0.01303494  -0.02860101
 64:   0.01806880  -0.01721241   0.01643511
 65:  -0.01567866  -0.00068321   0.00539815
 66:   0.00294144  -0.01588926   0.01782360
 67:  -0.00211419  -0.00483016  -0.00008115
 68:  -0.00623793   0.00387570  -0.00906976
 69:   0.00116503  -0.00419010   0.00408736
 70:   0.02005780  -0.00134290   0.00013401
 71:   0.01058591  -0.00619541   0.00445563
 72:   0.00166594   0.00097710   0.00546142
 73:  -0.00099024   0.00571374  -0.00762842
 74:  -0.00635988  -0.01137856   0.00770209
 75:  -0.00672138  -0.01974275   0.00296006
 76:   0.02463225   0.04316089  -0.01080703
 77:  -0.01634250  -0.02944046   0.01965385
 78:   0.02628664  -0.02809752  -0.04061938
 79:  -0.01935752  -0.02538501   0.01308223
 80:   0.00285192  -0.00717539   0.00245337
 81:   0.01157824  -0.00745630   0.01173821
 82:  -0.01562302  -0.00545420   0.00453608
 83:   0.00154170  -0.00420439  -0.00585612
 84:  -0.00542063   0.00114412  -0.01492902
 85:  -0.00644848   0.03216681  -0.02024570
 86:  -0.00639196   0.02349630   0.01849356
 87:   0.00097578   0.01404957   0.00218362
 88:  -0.00957608  -0.00108258   0.00339673
 89:   0.01748188   0.01446213   0.01379100

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.256741
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.310961962773
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.147423, 40.551886 43.397531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20988      -0.74911      -0.32330
Nuclear contribution   :     -0.24904       0.82744       0.44184
                        -----------------------------------------
Total Dipole Moment    :     -0.03916       0.07833       0.11854
                        -----------------------------------------
Magnitude (a.u.)       :      0.14737
Magnitude (Debye)      :      0.37459



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002736     0.002377     0.001597 
Rotational constants in MHz :    82.037006    71.256342    47.876963 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.138519    -0.043741    -0.024861 
x,y,z [Debye]:    -0.352087    -0.111182    -0.063192 

 

                         *** 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  = (39.147423, 40.551886 43.397531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.20850      -0.74777      -0.32155
Nuclear contribution   :     -0.24904       0.82744       0.44184
                        -----------------------------------------
Total Dipole Moment    :     -0.04053       0.07967       0.12028
                        -----------------------------------------
Magnitude (a.u.)       :      0.14986
Magnitude (Debye)      :      0.38091



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002736     0.002377     0.001597 
Rotational constants in MHz :    82.037006    71.256342    47.876963 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.141078    -0.044134    -0.024642 
x,y,z [Debye]:    -0.358593    -0.112179    -0.062635 

 

                           *** 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  = (39.147423, 40.551886 43.397531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.18771      -0.72952      -0.31357
Nuclear contribution   :     -0.24904       0.82744       0.44184
                        -----------------------------------------
Total Dipole Moment    :     -0.06132       0.09792       0.12827
                        -----------------------------------------
Magnitude (a.u.)       :      0.17263
Magnitude (Debye)      :      0.43879



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002736     0.002377     0.001597 
Rotational constants in MHz :    82.037006    71.256342    47.876963 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.167851    -0.036375    -0.017430 
x,y,z [Debye]:    -0.426643    -0.092457    -0.044304 

 

Timings for individual modules:

Sum of individual times         ...     2017.700 sec (=  33.628 min)
GTO integral calculation        ...        5.582 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      232.406 sec (=   3.873 min)  11.5 %
MP2 module                      ...     1779.712 sec (=  29.662 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 44 seconds 121 msec
