
                                 *****************
                                 * 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  23.72  14.38  21.46  #1
| 14>   C  22.34  14.78  20.85  #2
| 15>   C  22.69  15.83  19.75  #3
| 16>   C  24.22  15.75  19.56  #4
| 17>   C  24.79  15.29  20.86  #5
| 18>   H  23.88  13.32  21.27  #6
| 19>   H  23.79  14.49  22.54  #7
| 20>   H  21.71  15.21  21.58  #8
| 21>   H  21.88  13.89  20.3  #9
| 22>   H  22.28  16.8  20.09  #10
| 23>   H  22.1  15.63  18.84  #11
| 24>   H  24.76  16.58  19.26  #12
| 25>   H  24.4  15.01  18.82  #13
| 26>   H  24.92  16.14  21.56  #14
| 27>   H  25.7  14.75  20.62  #15
| 28>   C  19.87  16.85  22.22  #16
| 29>   C  19.09  15.54  22.6  #17
| 30>   C  18.15  15.86  23.78  #18
| 31>   C  18.65  17.2  24.36  #19
| 32>   C  19.43  17.91  23.26  #20
| 33>   H  19.59  17.21  21.2  #21
| 34>   H  20.94  16.68  22.2  #22
| 35>   H  19.81  14.77  22.77  #23
| 36>   H  18.54  15.26  21.71  #24
| 37>   H  18.16  15.05  24.47  #25
| 38>   H  17.13  15.86  23.55  #26
| 39>   H  19.2  17.04  25.3  #27
| 40>   H  17.84  17.76  24.53  #28
| 41>   H  20.31  18.35  23.65  #29
| 42>   H  18.86  18.76  22.88  #30
| 43>   C  22.52  14.06  28.39  #31
| 44>   C  21.89  14.87  27.19  #32
| 45>   C  20.41  15.17  27.58  #33
| 46>   C  20.18  14.51  29.03  #34
| 47>   C  21.49  13.76  29.43  #35
| 48>   H  23.28  14.64  28.8  #36
| 49>   H  22.92  13.15  27.98  #37
| 50>   H  22  14.32  26.27  #38
| 51>   H  22.4  15.79  27.06  #39
| 52>   H  19.77  14.79  26.76  #40
| 53>   H  20.14  16.22  27.58  #41
| 54>   H  19.22  14.03  29.1  #42
| 55>   H  20.07  15.34  29.79  #43
| 56>   H  21.26  12.7  29.5  #44
| 57>   H  21.87  14.12  30.4  #45
| 58>   C  15.37  16.36  26.99  #46
| 59>   C  14.91  17.5  26.02  #47
| 60>   C  15.74  18.73  26.32  #48
| 61>   C  16.88  18.26  27.2  #49
| 62>   C  16.72  16.76  27.62  #50
| 63>   H  15.37  15.47  26.48  #51
| 64>   H  14.64  16.22  27.72  #52
| 65>   H  13.87  17.76  26.17  #53
| 66>   H  15.06  17.23  25.03  #54
| 67>   H  15.18  19.5  26.74  #55
| 68>   H  16.14  18.98  25.37  #56
| 69>   H  16.93  18.79  28.18  #57
| 70>   H  17.82  18.37  26.72  #58
| 71>   H  16.57  16.73  28.68  #59
| 72>   H  17.66  16.12  27.39  #60
| 73>   C  15.5  12.08  25.8  #61
| 74>   C  15.88  12.8  24.56  #62
| 75>   C  14.86  13.94  24.39  #63
| 76>   C  13.61  13.63  25.21  #64
| 77>   C  14.07  12.47  26.25  #65
| 78>   H  16.24  12.48  26.49  #66
| 79>   H  15.58  11.03  25.63  #67
| 80>   H  16  12.06  23.77  #68
| 81>   H  16.9  13.22  24.76  #69
| 82>   H  14.48  13.8  23.37  #70
| 83>   H  15.32  14.91  24.62  #71
| 84>   H  12.83  13.29  24.48  #72
| 85>   H  13.38  14.48  25.85  #73
| 86>   H  13.45  11.58  26.25  #74
| 87>   H  14.06  12.77  27.29  #75
| 88>   C  23.39  19.67  24.19  #76
| 89>   C  23.23  18.4  25.04  #77
| 90>   C  23.58  17.18  24.23  #78
| 91>   C  23.67  17.72  22.72  #79
| 92>   C  23.3  19.21  22.71  #80
| 93>   H  24.2  20.29  24.5  #81
| 94>   H  22.5  20.26  24.42  #82
| 95>   H  22.22  18.39  25.38  #83
| 96>   H  23.82  18.46  25.95  #84
| 97>   H  22.84  16.41  24.17  #85
| 98>   H  24.55  16.85  24.55  #86
| 99>   H  23.13  17.15  21.98  #87
|100>   H  24.7  17.76  22.42  #88
|101>   H  22.21  19.26  22.48  #89
|102>   H  23.91  19.85  21.98  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.720000   14.380000   21.460000
  C     22.340000   14.780000   20.850000
  C     22.690000   15.830000   19.750000
  C     24.220000   15.750000   19.560000
  C     24.790000   15.290000   20.860000
  H     23.880000   13.320000   21.270000
  H     23.790000   14.490000   22.540000
  H     21.710000   15.210000   21.580000
  H     21.880000   13.890000   20.300000
  H     22.280000   16.800000   20.090000
  H     22.100000   15.630000   18.840000
  H     24.760000   16.580000   19.260000
  H     24.400000   15.010000   18.820000
  H     24.920000   16.140000   21.560000
  H     25.700000   14.750000   20.620000
  C     19.870000   16.850000   22.220000
  C     19.090000   15.540000   22.600000
  C     18.150000   15.860000   23.780000
  C     18.650000   17.200000   24.360000
  C     19.430000   17.910000   23.260000
  H     19.590000   17.210000   21.200000
  H     20.940000   16.680000   22.200000
  H     19.810000   14.770000   22.770000
  H     18.540000   15.260000   21.710000
  H     18.160000   15.050000   24.470000
  H     17.130000   15.860000   23.550000
  H     19.200000   17.040000   25.300000
  H     17.840000   17.760000   24.530000
  H     20.310000   18.350000   23.650000
  H     18.860000   18.760000   22.880000
  C     22.520000   14.060000   28.390000
  C     21.890000   14.870000   27.190000
  C     20.410000   15.170000   27.580000
  C     20.180000   14.510000   29.030000
  C     21.490000   13.760000   29.430000
  H     23.280000   14.640000   28.800000
  H     22.920000   13.150000   27.980000
  H     22.000000   14.320000   26.270000
  H     22.400000   15.790000   27.060000
  H     19.770000   14.790000   26.760000
  H     20.140000   16.220000   27.580000
  H     19.220000   14.030000   29.100000
  H     20.070000   15.340000   29.790000
  H     21.260000   12.700000   29.500000
  H     21.870000   14.120000   30.400000
  C     15.370000   16.360000   26.990000
  C     14.910000   17.500000   26.020000
  C     15.740000   18.730000   26.320000
  C     16.880000   18.260000   27.200000
  C     16.720000   16.760000   27.620000
  H     15.370000   15.470000   26.480000
  H     14.640000   16.220000   27.720000
  H     13.870000   17.760000   26.170000
  H     15.060000   17.230000   25.030000
  H     15.180000   19.500000   26.740000
  H     16.140000   18.980000   25.370000
  H     16.930000   18.790000   28.180000
  H     17.820000   18.370000   26.720000
  H     16.570000   16.730000   28.680000
  H     17.660000   16.120000   27.390000
  C     15.500000   12.080000   25.800000
  C     15.880000   12.800000   24.560000
  C     14.860000   13.940000   24.390000
  C     13.610000   13.630000   25.210000
  C     14.070000   12.470000   26.250000
  H     16.240000   12.480000   26.490000
  H     15.580000   11.030000   25.630000
  H     16.000000   12.060000   23.770000
  H     16.900000   13.220000   24.760000
  H     14.480000   13.800000   23.370000
  H     15.320000   14.910000   24.620000
  H     12.830000   13.290000   24.480000
  H     13.380000   14.480000   25.850000
  H     13.450000   11.580000   26.250000
  H     14.060000   12.770000   27.290000
  C     23.390000   19.670000   24.190000
  C     23.230000   18.400000   25.040000
  C     23.580000   17.180000   24.230000
  C     23.670000   17.720000   22.720000
  C     23.300000   19.210000   22.710000
  H     24.200000   20.290000   24.500000
  H     22.500000   20.260000   24.420000
  H     22.220000   18.390000   25.380000
  H     23.820000   18.460000   25.950000
  H     22.840000   16.410000   24.170000
  H     24.550000   16.850000   24.550000
  H     23.130000   17.150000   21.980000
  H     24.700000   17.760000   22.420000
  H     22.210000   19.260000   22.480000
  H     23.910000   19.850000   21.980000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.824304   27.174262   40.553523
   1 C     6.0000    0    12.011   42.216482   27.930152   39.400790
   2 C     6.0000    0    12.011   42.877886   29.914365   37.322091
   3 C     6.0000    0    12.011   45.769167   29.763187   36.963043
   4 C     6.0000    0    12.011   46.846311   28.893913   39.419687
   5 H     1.0000    0     1.008   45.126660   25.171152   40.194475
   6 H     1.0000    0     1.008   44.956585   27.382132   42.594427
   7 H     1.0000    0     1.008   41.025954   28.742734   40.780290
   8 H     1.0000    0     1.008   41.347208   26.248296   38.361441
   9 H     1.0000    0     1.008   42.103098   31.747399   37.964598
  10 H     1.0000    0     1.008   41.762948   29.536419   35.602440
  11 H     1.0000    0     1.008   46.789619   31.331659   36.396125
  12 H     1.0000    0     1.008   46.109318   28.364789   35.564646
  13 H     1.0000    0     1.008   47.091975   30.500180   40.742495
  14 H     1.0000    0     1.008   48.565962   27.873460   38.966153
  15 C     6.0000    0    12.011   37.548858   31.841885   41.989715
  16 C     6.0000    0    12.011   36.074872   29.366344   42.707811
  17 C     6.0000    0    12.011   34.298529   29.971056   44.937687
  18 C     6.0000    0    12.011   35.243392   32.503290   46.033729
  19 C     6.0000    0    12.011   36.717379   33.844995   43.955030
  20 H     1.0000    0     1.008   37.019735   32.522187   40.062194
  21 H     1.0000    0     1.008   39.570865   31.520632   41.951920
  22 H     1.0000    0     1.008   37.435475   27.911255   43.029064
  23 H     1.0000    0     1.008   35.035523   28.837221   41.025954
  24 H     1.0000    0     1.008   34.317427   28.440378   46.241598
  25 H     1.0000    0     1.008   32.371009   29.971056   44.503050
  26 H     1.0000    0     1.008   36.282742   32.200933   47.810071
  27 H     1.0000    0     1.008   33.712714   33.561536   46.354982
  28 H     1.0000    0     1.008   38.380338   34.676475   44.692023
  29 H     1.0000    0     1.008   35.640235   35.451262   43.236934
  30 C     6.0000    0    12.011   42.556633   26.569549   53.649325
  31 C     6.0000    0    12.011   41.366105   28.100228   51.381654
  32 C     6.0000    0    12.011   38.569310   28.667145   52.118647
  33 C     6.0000    0    12.011   38.134673   27.419926   54.858750
  34 C     6.0000    0    12.011   40.610215   26.002632   55.614640
  35 H     1.0000    0     1.008   43.992824   27.665591   54.424113
  36 H     1.0000    0     1.008   43.312523   24.849899   52.874537
  37 H     1.0000    0     1.008   41.573975   27.060878   49.643106
  38 H     1.0000    0     1.008   42.329865   29.838776   51.135989
  39 H     1.0000    0     1.008   37.359886   27.949050   50.569071
  40 H     1.0000    0     1.008   38.059084   30.651358   52.118647
  41 H     1.0000    0     1.008   36.320536   26.512858   54.991030
  42 H     1.0000    0     1.008   37.926804   28.988399   56.294942
  43 H     1.0000    0     1.008   40.175578   23.999522   55.746921
  44 H     1.0000    0     1.008   41.328311   26.682933   57.447674
  45 C     6.0000    0    12.011   29.045091   30.915920   51.003708
  46 C     6.0000    0    12.011   28.175817   33.070207   49.170674
  47 C     6.0000    0    12.011   29.744289   35.394570   49.737592
  48 C     6.0000    0    12.011   31.898577   34.506399   51.400551
  49 C     6.0000    0    12.011   31.596221   31.671810   52.194236
  50 H     1.0000    0     1.008   29.045091   29.234063   50.039948
  51 H     1.0000    0     1.008   27.665591   30.651358   52.383208
  52 H     1.0000    0     1.008   26.210501   33.561536   49.454133
  53 H     1.0000    0     1.008   28.459276   32.559981   47.299845
  54 H     1.0000    0     1.008   28.686043   36.849660   50.531277
  55 H     1.0000    0     1.008   30.500180   35.867002   47.942352
  56 H     1.0000    0     1.008   31.993063   35.507954   53.252482
  57 H     1.0000    0     1.008   33.674920   34.714269   50.493482
  58 H     1.0000    0     1.008   31.312762   31.615118   54.197346
  59 H     1.0000    0     1.008   33.372564   30.462385   51.759599
  60 C     6.0000    0    12.011   29.290755   22.827892   48.754934
  61 C     6.0000    0    12.011   30.008851   24.188495   46.411674
  62 C     6.0000    0    12.011   28.081330   26.342782   46.090420
  63 C     6.0000    0    12.011   25.719173   25.756967   47.639996
  64 C     6.0000    0    12.011   26.588447   23.564885   49.605311
  65 H     1.0000    0     1.008   30.689152   23.583782   50.058845
  66 H     1.0000    0     1.008   29.441933   20.843679   48.433681
  67 H     1.0000    0     1.008   30.235618   22.790097   44.918790
  68 H     1.0000    0     1.008   31.936372   24.982179   46.789619
  69 H     1.0000    0     1.008   27.363234   26.078221   44.162900
  70 H     1.0000    0     1.008   28.950604   28.175817   46.525057
  71 H     1.0000    0     1.008   24.245186   25.114460   46.260496
  72 H     1.0000    0     1.008   25.284536   27.363234   48.849421
  73 H     1.0000    0     1.008   25.416817   21.883029   49.605311
  74 H     1.0000    0     1.008   26.569549   24.131803   51.570626
  75 C     6.0000    0    12.011   44.200694   37.170913   45.712475
  76 C     6.0000    0    12.011   43.898338   34.770961   47.318742
  77 C     6.0000    0    12.011   44.559742   32.465495   45.788064
  78 C     6.0000    0    12.011   44.729818   33.485947   42.934578
  79 C     6.0000    0    12.011   44.030619   36.301639   42.915681
  80 H     1.0000    0     1.008   45.731372   38.342543   46.298290
  81 H     1.0000    0     1.008   42.518838   38.285851   46.147112
  82 H     1.0000    0     1.008   41.989715   34.752064   47.961249
  83 H     1.0000    0     1.008   45.013277   34.884344   49.038393
  84 H     1.0000    0     1.008   43.161345   31.010406   45.674681
  85 H     1.0000    0     1.008   46.392777   31.841885   46.392777
  86 H     1.0000    0     1.008   43.709365   32.408803   41.536180
  87 H     1.0000    0     1.008   46.676236   33.561536   42.367660
  88 H     1.0000    0     1.008   41.970817   36.396125   42.481043
  89 H     1.0000    0     1.008   45.183352   37.511064   41.536180

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.560929210438     0.00000000     0.00000000
 C      2   1   0     1.560448653433   104.45473815     0.00000000
 C      3   2   1     1.543826415113   105.91274349    12.32016198
 C      4   3   2     1.492146105447   106.69823731   332.18321357
 H      1   2   3     1.088714838697   108.13314542   242.74266997
 H      1   2   3     1.087841900278   114.76847721   125.67643678
 H      2   1   3     1.055793540424   111.20506579   241.01442061
 H      2   1   3     1.142891070925   110.14175371   113.39515672
 H      3   2   1     1.106616464725   106.86567820   247.16123197
 H      3   2   1     1.102814580970   109.85559518   136.82441943
 H      4   3   2     1.034649699174   120.75423922   209.25228500
 H      4   3   2     1.061885116197   106.85005981    88.80937714
 H      5   4   3     1.108783116755   111.00713221   276.69399838
 H      5   4   3     1.085034561662   106.32552196   150.93007969
 C      8   2   1     2.546527046784   150.13659336   147.59718543
 C     16   8   2     1.571273368959    83.25434348   117.16225236
 C     17  16   8     1.542206211893   108.33797840   148.44793968
 C     18  17  16     1.543372929658   105.67792209   344.07185154
 C     19  18  17     1.523975065413   107.40095877    22.56812306
 H     16   8   2     1.117318217877    99.15702250     6.47765063
 H     16   8   2     1.083605094119    34.99972718   261.03389580
 H     17  16   8     1.067801479677   107.75703623    22.18133994
 H     17  16   8     1.083051245325   105.59861680   268.47270274
 H     18  17  16     1.064095860343   109.41870256   220.35626143
 H     18  17  16     1.045609869885   115.23186239   110.23185286
 H     19  18  17     1.100772456051   110.89050420   255.69042720
 H     19  18  17     0.999299754828   106.73126822   135.95040403
 H     20  19  18     1.058347768930   110.68792350   222.02351214
 H     20  19  18     1.091695928361   110.28887925   107.71541456
 C     27  19  18     5.426868341871   150.65845076    34.90821629
 C     31  27  19     1.578923684033    16.55531433    51.26766156
 C     32  31  27     1.559647396048   106.69407953   349.56869068
 C     33  32  31     1.609658348843   106.37815991   359.59782903
 C     31  27  19     1.494155279748    94.86730466   245.15153936
 H     31  27  19     1.040240356841   111.42049804   131.49169824
 H     31  27  19     1.075267408601   118.37180335     1.72846201
 H     32  31  27     1.077497099764   110.26277986   225.13883267
 H     32  31  27     1.059905656179   110.27443705   107.42642581
 H     33  32  31     1.107429455993   107.29215751   234.43541621
 H     33  32  31     1.084158659976   114.99972223   123.15796150
 H     34  33  32     1.075592859775   111.66238389   220.96552182
 H     34  33  32     1.130751962192   108.56527509   110.04884643
 H     35  31  27     1.086922260330   112.73735886   116.49308450
 H     35  31  27     1.102225022398   108.01760904   237.69377591
 C     28  19  18     3.756660751252   115.81745068    61.15836701
 C     46  28  19     1.565918260957    61.06626682   197.49148843
 C     47  46  28     1.513869214959   107.91985792   297.51083278
 C     48  47  46     1.514892735477   105.99914790    12.89458946
 C     46  28  19     1.542530388680    66.13243641    67.24691615
 H     46  28  19     1.025768004960    89.87212951   309.27289188
 H     46  28  19     1.041825321251   165.84183598   149.42880582
 H     47  46  28     1.082450922675   111.79346537   179.24553318
 H     47  46  28     1.037063161047   111.05768764    56.61969620
 H     48  47  46     1.040624812312   112.71400590   248.05939126
 H     48  47  46     1.060660171780   102.75460812   126.17017140
 H     49  48  47     1.115257817726   113.37488386   237.39379007
 H     49  48  47     1.061178590059   111.81917771   115.04621254
 H     50  46  28     1.070980858839   105.92574081   168.48230696
 H     50  46  28     1.160215497225   119.01654278   289.02415945
 C     51  46  28     3.459971098145   161.40753932   132.12282112
 C     61  51  46     1.483374531263    72.44324852   202.72390645
 C     62  61  51     1.539123126978   106.38397337   314.73616101
 C     63  62  61     1.526761278000   109.44300304   340.19080445
 C     61  51  46     1.549031955771    70.21706166    81.93565409
 H     61  51  46     1.087979779224    62.65769466   314.63311283
 H     61  51  46     1.066677083282   176.96638943   321.28795896
 H     62  61  51     1.089082182390   107.74577763   185.16018060
 H     62  61  51     1.121070916579   105.41389011    71.75461943
 H     63  62  61     1.097451593466   103.74726354   233.11944057
 H     63  62  61     1.097907099895   110.70700249   106.92840025
 H     64  63  62     1.121115515904   106.34846866   256.27584762
 H     64  63  62     1.088577052854   109.28122535   127.63585048
 H     65  61  51     1.084665847162   108.72922869   180.35374512
 H     65  61  51     1.082450922675   110.94167389   292.74258906
 C     29  20  19     3.394171474749   167.11782887   153.34676177
 C     76  29  20     1.536554587380    70.85755064   243.70289699
 C     77  76  29     1.505656003209   110.35959633    85.09812697
 C     78  77  76     1.606175581934   104.26260622   348.21893553
 C     79  78  77     1.535284989831   108.59672365   357.18330463
 H     76  29  20     1.066114440386   164.12699736   134.84552111
 H     76  29  20     1.092291169973    60.27642562   123.90413841
 H     77  76  29     1.065739180100   106.43454631   322.62817124
 H     77  76  29     1.086185987757   111.17622821   209.57556441
 H     78  77  76     1.069626102898   116.91431834   235.08167151
 H     78  77  76     1.073405794655   107.38500217   104.29827248
 H     79  78  77     1.078934659745   116.04860318   228.88986532
 H     79  78  77     1.073545527679   109.20824705   106.64237832
 H     80  79  78     1.115123311567   106.28569033   265.91683318
 H     80  79  78     1.146560072565   114.68674713   142.46066722

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.949728722167     0.00000000     0.00000000
 C      2   1   0     2.948820601034   104.45473815     0.00000000
 C      3   2   1     2.917409122877   105.91274349    12.32016198
 C      4   3   2     2.819747491092   106.69823731   332.18321357
 H      1   2   3     2.057372883074   108.13314542   242.74266997
 H      1   2   3     2.055723268529   114.76847721   125.67643678
 H      2   1   3     1.995160645364   111.20506579   241.01442061
 H      2   1   3     2.159751124952   110.14175371   113.39515672
 H      3   2   1     2.091202053618   106.86567820   247.16123197
 H      3   2   1     2.084017534528   109.85559518   136.82441943
 H      4   3   2     1.955204575982   120.75423922   209.25228500
 H      4   3   2     2.006672055299   106.85005981    88.80937714
 H      5   4   3     2.095296432582   111.00713221   276.69399838
 H      5   4   3     2.050418167380   106.32552196   150.93007969
 C      8   2   1     4.812238711044   150.13659336   147.59718543
 C     16   8   2     2.969276348856    83.25434348   117.16225236
 C     17  16   8     2.914347382509   108.33797840   148.44793968
 C     18  17  16     2.916552159561   105.67792209   344.07185154
 C     19  18  17     2.879895508555   107.40095877    22.56812306
 H     16   8   2     2.111425436229    99.15702250     6.47765063
 H     16   8   2     2.047716865206    34.99972718   261.03389580
 H     17  16   8     2.017852361985   107.75703623    22.18133994
 H     17  16   8     2.046670242667   105.59861680   268.47270274
 H     18  17  16     2.010849756288   109.41870256   220.35626143
 H     18  17  16     1.975916297007   115.23186239   110.23185286
 H     19  18  17     2.080158477700   110.89050420   255.69042720
 H     19  18  17     1.888402862320   106.73126822   135.95040403
 H     20  19  18     1.999987437725   110.68792350   222.02351214
 H     20  19  18     2.063006326119   110.28887925   107.71541456
 C     27  19  18    10.255294930983   150.65845076    34.90821629
 C     31  27  19     2.983733349184    16.55531433    51.26766156
 C     32  31  27     2.947306444015   106.69407953   349.56869068
 C     33  32  31     3.041813448493   106.37815991   359.59782903
 C     31  27  19     2.823544280277    94.86730466   245.15153936
 H     31  27  19     1.965769387881   111.42049804   131.49169824
 H     31  27  19     2.031960922988   118.37180335     1.72846201
 H     32  31  27     2.036174428649   110.26277986   225.13883267
 H     32  31  27     2.002931417972   110.27443705   107.42642581
 H     33  32  31     2.092738384463   107.29215751   234.43541621
 H     33  32  31     2.048762953073   114.99972223   123.15796150
 H     34  33  32     2.032575936577   111.66238389   220.96552182
 H     34  33  32     2.136811533936   108.56527509   110.04884643
 H     35  31  27     2.053985400886   112.73735886   116.49308450
 H     35  31  27     2.082903430287   108.01760904   237.69377591
 C     28  19  18     7.099059997918   115.81745068    61.15836701
 C     46  28  19     2.959156661316    61.06626682   197.49148843
 C     47  46  28     2.860798218847   107.91985792   297.51083278
 C     48  47  46     2.862732392318   105.99914790    12.89458946
 C     46  28  19     2.914959987856    66.13243641    67.24691615
 H     46  28  19     1.938420606314    89.87212951   309.27289188
 H     46  28  19     1.968764536549   165.84183598   149.42880582
 H     47  46  28     2.045535797266   111.79346537   179.24553318
 H     47  46  28     1.959765357957   111.05768764    56.61969620
 H     48  47  46     1.966495903433   112.71400590   248.05939126
 H     48  47  46     2.004357245822   102.75460812   126.17017140
 H     49  48  47     2.107531844218   113.37488386   237.39379007
 H     49  48  47     2.005336914393   111.81917771   115.04621254
 H     50  46  28     2.023860517878   105.92574081   168.48230696
 H     50  46  28     2.192489546086   119.01654278   289.02415945
 C     51  46  28     6.538397806777   161.40753932   132.12282112
 C     61  51  46     2.803171618121    72.44324852   202.72390645
 C     62  61  51     2.908521196374   106.38397337   314.73616101
 C     63  62  61     2.885160687295   109.44300304   340.19080445
 C     61  51  46     2.927246169100    70.21706166    81.93565409
 H     61  51  46     2.055983821977    62.65769466   314.63311283
 H     61  51  46     2.015727560734   176.96638943   321.28795896
 H     62  61  51     2.058067062051   107.74577763   185.16018060
 H     62  61  51     2.118517009039   105.41389011    71.75461943
 H     63  62  61     2.073882956885   103.74726354   233.11944057
 H     63  62  61     2.074743739289   110.70700249   106.92840025
 H     64  63  62     2.118601289548   106.34846866   256.27584762
 H     64  63  62     2.057112505565   109.28122535   127.63585048
 H     65  61  51     2.049721397954   108.72922869   180.35374512
 H     65  61  51     2.045535797266   110.94167389   292.74258906
 C     29  20  19     6.414054538843   167.11782887   153.34676177
 C     76  29  20     2.903667359969    70.85755064   243.70289699
 C     77  76  29     2.845277497960   110.35959633    85.09812697
 C     78  77  76     3.035231972846   104.26260622   348.21893553
 C     79  78  77     2.901268168300   108.59672365   357.18330463
 H     76  29  20     2.014664319749   164.12699736   134.84552111
 H     76  29  20     2.064131169749    60.27642562   123.90413841
 H     77  76  29     2.013955180579   106.43454631   322.62817124
 H     77  76  29     2.052594047364   111.17622821   209.57556441
 H     78  77  76     2.021300400170   116.91431834   235.08167151
 H     78  77  76     2.028442982463   107.38500217   104.29827248
 H     79  78  77     2.038891023314   116.04860318   228.88986532
 H     79  78  77     2.028707039610   109.20824705   106.64237832
 H     80  79  78     2.107277664413   106.28569033   265.91683318
 H     80  79  78     2.166684533237   114.68674713   142.46066722

---------------------
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             ...     89200
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162035
          la=0 lb=0:  31004 shell pairs
          la=1 lb=0:  28065 shell pairs
          la=1 lb=1:   6414 shell pairs
          la=2 lb=0:  10428 shell pairs
          la=2 lb=1:   4665 shell pairs
          la=2 lb=2:    875 shell pairs
          la=3 lb=0:   4715 shell pairs
          la=3 lb=1:   2114 shell pairs
          la=3 lb=2:    754 shell pairs
          la=3 lb=3:    166 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=   3088.458419702901 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.5 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            ....   3088.4584197029 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.288e-05
Time for diagonalization                   ...    0.247 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.236 sec
Total time needed                          ...    0.494 sec

Time for model grid setup =    0.934 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    46526
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94626
Total number of batches                      ...     1523
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1051
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                  ...   203663
Total number of batches                      ...     3227
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2263
UseSFitting                                  ... on

Time for X-Grid setup             =    4.546 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4160624298   0.000000000000 0.03375297  0.00043737  0.2182529 0.7000
  1  -1170.0459126762  -0.629850246398 0.02776216  0.00035108  0.1626285 0.7000
                               ***Turning on DIIS***
  2  -1170.4201905487  -0.374277872527 0.02065097  0.00023602  0.1206827 0.7000
  3  -1174.8078746052  -4.387684056419 0.05219126  0.00052224  0.0889764 0.0000
  4  -1170.9702373552   3.837637249957 0.00565702  0.00009332  0.0084085 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  -1171.21179046  -0.2415531087  0.000820  0.000820  0.002201  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18894065   0.0228498128  0.000361  0.000454  0.003004  0.000041
  7  -1171.18906804  -0.0001273865  0.000118  0.000269  0.001048  0.000015
  8  -1171.18908753  -0.0000194907  0.000038  0.000036  0.000351  0.000004
  9  -1171.18908872  -0.0000011954  0.000009  0.000010  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.809348545 Eh
New exchange energy                            =   -177.809420586 Eh
Exchange energy change after final integration =     -0.000072041 Eh
Total energy after final integration           =  -1171.189160734 Eh
Final COS-X integration done in                =    46.569 sec

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

Total Energy       :        -1171.18916073 Eh          -31869.67729 eV

Components:
Nuclear Repulsion  :         3088.45841970 Eh           84041.22617 eV
Electronic Energy  :        -4259.64758044 Eh         -115910.90346 eV
One Electron Energy:        -7729.59524214 Eh         -210332.97966 eV
Two Electron Energy:         3469.94766171 Eh           94422.07620 eV
Max COSX asymmetry :            0.00000728 Eh               0.00020 eV

Virial components:
Potential Energy   :        -2342.75842875 Eh          -63749.69782 eV
Kinetic Energy     :         1171.56926802 Eh           31880.02053 eV
Virial Ratio       :            1.99967556


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

  Last Energy change         ...    3.0754e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.8866e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7269e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3225e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1849e-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     -11.219575      -305.3002 
   1   2.0000     -11.218902      -305.2818 
   2   2.0000     -11.218824      -305.2797 
   3   2.0000     -11.216438      -305.2148 
   4   2.0000     -11.213792      -305.1428 
   5   2.0000     -11.212064      -305.0958 
   6   2.0000     -11.211006      -305.0670 
   7   2.0000     -11.210789      -305.0611 
   8   2.0000     -11.210573      -305.0552 
   9   2.0000     -11.210407      -305.0507 
  10   2.0000     -11.210301      -305.0478 
  11   2.0000     -11.208061      -304.9868 
  12   2.0000     -11.206231      -304.9371 
  13   2.0000     -11.206193      -304.9360 
  14   2.0000     -11.206119      -304.9340 
  15   2.0000     -11.205723      -304.9232 
  16   2.0000     -11.203980      -304.8758 
  17   2.0000     -11.203171      -304.8538 
  18   2.0000     -11.202837      -304.8447 
  19   2.0000     -11.202650      -304.8396 
  20   2.0000     -11.202644      -304.8394 
  21   2.0000     -11.200449      -304.7797 
  22   2.0000     -11.199132      -304.7439 
  23   2.0000     -11.198703      -304.7322 
  24   2.0000     -11.197675      -304.7042 
  25   2.0000     -11.197108      -304.6888 
  26   2.0000     -11.195195      -304.6367 
  27   2.0000     -11.195145      -304.6354 
  28   2.0000     -11.194628      -304.6213 
  29   2.0000     -11.193938      -304.6025 
  30   2.0000      -1.112657       -30.2769 
  31   2.0000      -1.111184       -30.2368 
  32   2.0000      -1.107433       -30.1348 
  33   2.0000      -1.107119       -30.1262 
  34   2.0000      -1.106124       -30.0992 
  35   2.0000      -1.097051       -29.8523 
  36   2.0000      -0.973274       -26.4841 
  37   2.0000      -0.969176       -26.3726 
  38   2.0000      -0.968975       -26.3671 
  39   2.0000      -0.966620       -26.3031 
  40   2.0000      -0.965098       -26.2616 
  41   2.0000      -0.964119       -26.2350 
  42   2.0000      -0.961224       -26.1562 
  43   2.0000      -0.958549       -26.0834 
  44   2.0000      -0.957919       -26.0663 
  45   2.0000      -0.950928       -25.8761 
  46   2.0000      -0.950505       -25.8646 
  47   2.0000      -0.948759       -25.8171 
  48   2.0000      -0.789059       -21.4714 
  49   2.0000      -0.783890       -21.3307 
  50   2.0000      -0.782913       -21.3041 
  51   2.0000      -0.778549       -21.1854 
  52   2.0000      -0.775413       -21.1001 
  53   2.0000      -0.772658       -21.0251 
  54   2.0000      -0.772451       -21.0195 
  55   2.0000      -0.769183       -20.9305 
  56   2.0000      -0.767888       -20.8953 
  57   2.0000      -0.766364       -20.8538 
  58   2.0000      -0.758473       -20.6391 
  59   2.0000      -0.750113       -20.4116 
  60   2.0000      -0.675151       -18.3718 
  61   2.0000      -0.670916       -18.2566 
  62   2.0000      -0.663817       -18.0634 
  63   2.0000      -0.655164       -17.8279 
  64   2.0000      -0.653904       -17.7936 
  65   2.0000      -0.653273       -17.7765 
  66   2.0000      -0.644870       -17.5478 
  67   2.0000      -0.638993       -17.3879 
  68   2.0000      -0.635437       -17.2911 
  69   2.0000      -0.633353       -17.2344 
  70   2.0000      -0.630036       -17.1442 
  71   2.0000      -0.625448       -17.0193 
  72   2.0000      -0.595211       -16.1965 
  73   2.0000      -0.592530       -16.1236 
  74   2.0000      -0.583791       -15.8858 
  75   2.0000      -0.578127       -15.7316 
  76   2.0000      -0.576656       -15.6916 
  77   2.0000      -0.574297       -15.6274 
  78   2.0000      -0.574026       -15.6200 
  79   2.0000      -0.570444       -15.5226 
  80   2.0000      -0.565369       -15.3845 
  81   2.0000      -0.564174       -15.3519 
  82   2.0000      -0.563468       -15.3328 
  83   2.0000      -0.562658       -15.3107 
  84   2.0000      -0.492294       -13.3960 
  85   2.0000      -0.488756       -13.2997 
  86   2.0000      -0.484648       -13.1879 
  87   2.0000      -0.483471       -13.1559 
  88   2.0000      -0.481572       -13.1042 
  89   2.0000      -0.478256       -13.0140 
  90   2.0000      -0.477912       -13.0047 
  91   2.0000      -0.476725       -12.9724 
  92   2.0000      -0.475447       -12.9376 
  93   2.0000      -0.474805       -12.9201 
  94   2.0000      -0.470893       -12.8136 
  95   2.0000      -0.468742       -12.7551 
  96   2.0000      -0.467269       -12.7150 
  97   2.0000      -0.466118       -12.6837 
  98   2.0000      -0.463323       -12.6077 
  99   2.0000      -0.463039       -12.5999 
 100   2.0000      -0.462633       -12.5889 
 101   2.0000      -0.460099       -12.5199 
 102   2.0000      -0.457167       -12.4402 
 103   2.0000      -0.456336       -12.4175 
 104   2.0000      -0.456198       -12.4138 
 105   2.0000      -0.455020       -12.3817 
 106   2.0000      -0.454499       -12.3675 
 107   2.0000      -0.453426       -12.3384 
 108   2.0000      -0.450953       -12.2711 
 109   2.0000      -0.449515       -12.2319 
 110   2.0000      -0.449272       -12.2253 
 111   2.0000      -0.447042       -12.1646 
 112   2.0000      -0.444498       -12.0954 
 113   2.0000      -0.443050       -12.0560 
 114   2.0000      -0.442950       -12.0533 
 115   2.0000      -0.438305       -11.9269 
 116   2.0000      -0.437700       -11.9104 
 117   2.0000      -0.431048       -11.7294 
 118   2.0000      -0.425768       -11.5857 
 119   2.0000      -0.424012       -11.5380 
 120   0.0000       0.107240         2.9181 
 121   0.0000       0.122426         3.3314 
 122   0.0000       0.132484         3.6051 
 123   0.0000       0.135898         3.6980 
 124   0.0000       0.140625         3.8266 
 125   0.0000       0.144307         3.9268 
 126   0.0000       0.147588         4.0161 
 127   0.0000       0.149712         4.0739 
 128   0.0000       0.151073         4.1109 
 129   0.0000       0.162904         4.4328 
 130   0.0000       0.163586         4.4514 
 131   0.0000       0.168182         4.5765 
 132   0.0000       0.169594         4.6149 
 133   0.0000       0.171194         4.6584 
 134   0.0000       0.175711         4.7813 
 135   0.0000       0.179522         4.8850 
 136   0.0000       0.186696         5.0803 
 137   0.0000       0.186964         5.0875 
 138   0.0000       0.189924         5.1681 
 139   0.0000       0.192243         5.2312 
 140   0.0000       0.193810         5.2738 
 141   0.0000       0.195491         5.3196 
 142   0.0000       0.199510         5.4289 
 143   0.0000       0.201929         5.4948 
 144   0.0000       0.203041         5.5250 
 145   0.0000       0.204939         5.5767 
 146   0.0000       0.209145         5.6911 
 147   0.0000       0.212528         5.7832 
 148   0.0000       0.213600         5.8123 
 149   0.0000       0.219292         5.9672 
 150   0.0000       0.222878         6.0648 
 151   0.0000       0.227798         6.1987 
 152   0.0000       0.229821         6.2537 
 153   0.0000       0.235840         6.4175 
 154   0.0000       0.237254         6.4560 
 155   0.0000       0.241558         6.5731 
 156   0.0000       0.245272         6.6742 
 157   0.0000       0.247625         6.7382 
 158   0.0000       0.249484         6.7888 
 159   0.0000       0.251612         6.8467 
 160   0.0000       0.253885         6.9086 
 161   0.0000       0.255746         6.9592 
 162   0.0000       0.258825         7.0430 
 163   0.0000       0.262972         7.1558 
 164   0.0000       0.264016         7.1842 
 165   0.0000       0.269643         7.3373 
 166   0.0000       0.271366         7.3843 
 167   0.0000       0.275608         7.4997 
 168   0.0000       0.276593         7.5265 
 169   0.0000       0.277795         7.5592 
 170   0.0000       0.280299         7.6273 
 171   0.0000       0.282864         7.6971 
 172   0.0000       0.283855         7.7241 
 173   0.0000       0.287709         7.8290 
 174   0.0000       0.289992         7.8911 
 175   0.0000       0.292586         7.9617 
 176   0.0000       0.293973         7.9994 
 177   0.0000       0.295009         8.0276 
 178   0.0000       0.300347         8.1729 
 179   0.0000       0.302652         8.2356 
 180   0.0000       0.304281         8.2799 
 181   0.0000       0.305860         8.3229 
 182   0.0000       0.309655         8.4261 
 183   0.0000       0.311465         8.4754 
 184   0.0000       0.311880         8.4867 
 185   0.0000       0.316244         8.6054 
 186   0.0000       0.322014         8.7624 
 187   0.0000       0.323971         8.8157 
 188   0.0000       0.326206         8.8765 
 189   0.0000       0.331203         9.0125 
 190   0.0000       0.332620         9.0510 
 191   0.0000       0.335293         9.1238 
 192   0.0000       0.338714         9.2169 
 193   0.0000       0.342223         9.3124 
 194   0.0000       0.344357         9.3704 
 195   0.0000       0.347428         9.4540 
 196   0.0000       0.351075         9.5532 
 197   0.0000       0.355474         9.6729 
 198   0.0000       0.356339         9.6965 
 199   0.0000       0.358692         9.7605 
 200   0.0000       0.363653         9.8955 
 201   0.0000       0.365094         9.9347 
 202   0.0000       0.368690        10.0326 
 203   0.0000       0.370252        10.0751 
 204   0.0000       0.374911        10.2018 
 205   0.0000       0.378225        10.2920 
 206   0.0000       0.380156        10.3446 
 207   0.0000       0.381340        10.3768 
 208   0.0000       0.387196        10.5361 
 209   0.0000       0.388237        10.5645 
 210   0.0000       0.393536        10.7087 
 211   0.0000       0.397431        10.8146 
 212   0.0000       0.401628        10.9289 
 213   0.0000       0.402050        10.9403 
 214   0.0000       0.405599        11.0369 
 215   0.0000       0.409174        11.1342 
 216   0.0000       0.410975        11.1832 
 217   0.0000       0.414803        11.2874 
 218   0.0000       0.422106        11.4861 
 219   0.0000       0.424592        11.5537 
 220   0.0000       0.425741        11.5850 
 221   0.0000       0.430677        11.7193 
 222   0.0000       0.433198        11.7879 
 223   0.0000       0.434709        11.8290 
 224   0.0000       0.441924        12.0254 
 225   0.0000       0.444541        12.0966 
 226   0.0000       0.445956        12.1351 
 227   0.0000       0.450961        12.2713 
 228   0.0000       0.454708        12.3732 
 229   0.0000       0.459606        12.5065 
 230   0.0000       0.462196        12.5770 
 231   0.0000       0.465019        12.6538 
 232   0.0000       0.469429        12.7738 
 233   0.0000       0.473872        12.8947 
 234   0.0000       0.476356        12.9623 
 235   0.0000       0.485686        13.2162 
 236   0.0000       0.486611        13.2414 
 237   0.0000       0.490840        13.3564 
 238   0.0000       0.497158        13.5284 
 239   0.0000       0.498827        13.5738 
 240   0.0000       0.503896        13.7117 
 241   0.0000       0.508288        13.8312 
 242   0.0000       0.509917        13.8756 
 243   0.0000       0.516687        14.0598 
 244   0.0000       0.519177        14.1275 
 245   0.0000       0.522467        14.2171 
 246   0.0000       0.524242        14.2654 
 247   0.0000       0.525289        14.2938 
 248   0.0000       0.528065        14.3694 
 249   0.0000       0.535421        14.5695 
 250   0.0000       0.536710        14.6046 
 251   0.0000       0.538740        14.6599 
 252   0.0000       0.541826        14.7438 
 253   0.0000       0.545376        14.8404 
 254   0.0000       0.546351        14.8670 
 255   0.0000       0.548115        14.9150 
 256   0.0000       0.550520        14.9804 
 257   0.0000       0.553462        15.0605 
 258   0.0000       0.556058        15.1311 
 259   0.0000       0.558760        15.2046 
 260   0.0000       0.561097        15.2682 
 261   0.0000       0.566164        15.4061 
 262   0.0000       0.568039        15.4571 
 263   0.0000       0.570900        15.5350 
 264   0.0000       0.577411        15.7122 
 265   0.0000       0.579506        15.7692 
 266   0.0000       0.580024        15.7833 
 267   0.0000       0.584012        15.8918 
 268   0.0000       0.585562        15.9340 
 269   0.0000       0.586863        15.9694 
 270   0.0000       0.588539        16.0150 
 271   0.0000       0.589775        16.0486 
 272   0.0000       0.593652        16.1541 
 273   0.0000       0.594074        16.1656 
 274   0.0000       0.597074        16.2472 
 275   0.0000       0.597692        16.2640 
 276   0.0000       0.599728        16.3194 
 277   0.0000       0.600688        16.3456 
 278   0.0000       0.602423        16.3928 
 279   0.0000       0.606591        16.5062 
 280   0.0000       0.607983        16.5440 
 281   0.0000       0.609233        16.5781 
 282   0.0000       0.612897        16.6778 
 283   0.0000       0.614592        16.7239 
 284   0.0000       0.616335        16.7713 
 285   0.0000       0.618205        16.8222 
 286   0.0000       0.621748        16.9186 
 287   0.0000       0.623167        16.9572 
 288   0.0000       0.624055        16.9814 
 289   0.0000       0.626579        17.0501 
 290   0.0000       0.628918        17.1137 
 291   0.0000       0.630718        17.1627 
 292   0.0000       0.635070        17.2811 
 293   0.0000       0.635844        17.3022 
 294   0.0000       0.637669        17.3519 
 295   0.0000       0.638957        17.3869 
 296   0.0000       0.643010        17.4972 
 297   0.0000       0.646831        17.6012 
 298   0.0000       0.647237        17.6122 
 299   0.0000       0.648922        17.6581 
 300   0.0000       0.651201        17.7201 
 301   0.0000       0.652892        17.7661 
 302   0.0000       0.655414        17.8347 
 303   0.0000       0.657780        17.8991 
 304   0.0000       0.660333        17.9686 
 305   0.0000       0.667133        18.1536 
 306   0.0000       0.668121        18.1805 
 307   0.0000       0.671084        18.2611 
 308   0.0000       0.673281        18.3209 
 309   0.0000       0.675507        18.3815 
 310   0.0000       0.678500        18.4629 
 311   0.0000       0.679926        18.5017 
 312   0.0000       0.683221        18.5914 
 313   0.0000       0.687130        18.6978 
 314   0.0000       0.689314        18.7572 
 315   0.0000       0.691111        18.8061 
 316   0.0000       0.694182        18.8897 
 317   0.0000       0.696394        18.9498 
 318   0.0000       0.697692        18.9852 
 319   0.0000       0.699140        19.0246 
 320   0.0000       0.702217        19.1083 
 321   0.0000       0.707310        19.2469 
 322   0.0000       0.709463        19.3055 
 323   0.0000       0.712221        19.3805 
 324   0.0000       0.712346        19.3839 
 325   0.0000       0.715611        19.4728 
 326   0.0000       0.717670        19.5288 
 327   0.0000       0.720772        19.6132 
 328   0.0000       0.723492        19.6872 
 329   0.0000       0.725778        19.7494 
 330   0.0000       0.728194        19.8152 
 331   0.0000       0.730306        19.8726 
 332   0.0000       0.731321        19.9003 
 333   0.0000       0.735263        20.0075 
 334   0.0000       0.738362        20.0919 
 335   0.0000       0.743357        20.2278 
 336   0.0000       0.744711        20.2646 
 337   0.0000       0.748335        20.3632 
 338   0.0000       0.750043        20.4097 
 339   0.0000       0.754554        20.5325 
 340   0.0000       0.759247        20.6601 
 341   0.0000       0.760098        20.6833 
 342   0.0000       0.764134        20.7931 
 343   0.0000       0.765251        20.8236 
 344   0.0000       0.770725        20.9725 
 345   0.0000       0.778227        21.1766 
 346   0.0000       0.781609        21.2687 
 347   0.0000       0.785544        21.3757 
 348   0.0000       0.787486        21.4286 
 349   0.0000       0.794717        21.6253 
 350   0.0000       0.800387        21.7796 
 351   0.0000       0.802265        21.8308 
 352   0.0000       0.806093        21.9349 
 353   0.0000       0.814759        22.1707 
 354   0.0000       0.820586        22.3293 
 355   0.0000       0.824029        22.4230 
 356   0.0000       0.825529        22.4638 
 357   0.0000       0.830635        22.6027 
 358   0.0000       0.834586        22.7102 
 359   0.0000       0.837973        22.8024 
 360   0.0000       0.842496        22.9255 
 361   0.0000       0.847363        23.0579 
 362   0.0000       0.849996        23.1296 
 363   0.0000       0.857076        23.3222 
 364   0.0000       0.862457        23.4686 
 365   0.0000       0.865123        23.5412 
 366   0.0000       0.871097        23.7038 
 367   0.0000       0.874614        23.7995 
 368   0.0000       0.877601        23.8807 
 369   0.0000       0.881920        23.9983 
 370   0.0000       0.888807        24.1857 
 371   0.0000       0.891651        24.2631 
 372   0.0000       0.893769        24.3207 
 373   0.0000       0.900715        24.5097 
 374   0.0000       0.907428        24.6924 
 375   0.0000       0.911540        24.8043 
 376   0.0000       0.914646        24.8888 
 377   0.0000       0.921605        25.0782 
 378   0.0000       0.925485        25.1837 
 379   0.0000       0.930565        25.3220 
 380   0.0000       0.931825        25.3563 
 381   0.0000       0.937844        25.5200 
 382   0.0000       0.942938        25.6587 
 383   0.0000       0.952188        25.9104 
 384   0.0000       0.957509        26.0551 
 385   0.0000       0.964561        26.2470 
 386   0.0000       0.971262        26.4294 
 387   0.0000       0.976010        26.5586 
 388   0.0000       0.980507        26.6810 
 389   0.0000       0.988060        26.8865 
 390   0.0000       0.989974        26.9386 
 391   0.0000       1.002425        27.2774 
 392   0.0000       1.007825        27.4243 
 393   0.0000       1.019363        27.7383 
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 866   0.0000       3.228199        87.8438 
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 1028   0.0000       3.863465       105.1302 
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 1048   0.0000       3.985744       108.4576 
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 1052   0.0000       4.006417       109.0202 
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 1055   0.0000       4.020227       109.3959 
 1056   0.0000       4.023856       109.4947 
 1057   0.0000       4.026647       109.5706 
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 1060   0.0000       4.049083       110.1812 
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 1062   0.0000       4.071936       110.8030 
 1063   0.0000       4.077095       110.9434 
 1064   0.0000       4.078083       110.9703 
 1065   0.0000       4.089243       111.2740 
 1066   0.0000       4.094867       111.4270 
 1067   0.0000       4.101370       111.6040 
 1068   0.0000       4.104576       111.6912 
 1069   0.0000       4.109158       111.8159 
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 1073   0.0000       4.132439       112.4494 
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 1075   0.0000       4.145137       112.7949 
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 1077   0.0000       4.149905       112.9247 
 1078   0.0000       4.173606       113.5696 
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 1080   0.0000       4.179706       113.7356 
 1081   0.0000       4.180002       113.7436 
 1082   0.0000       4.188109       113.9642 
 1083   0.0000       4.191633       114.0601 
 1084   0.0000       4.194280       114.1322 
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 1086   0.0000       4.206415       114.4624 
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 1088   0.0000       4.223504       114.9274 
 1089   0.0000       4.224531       114.9553 
 1090   0.0000       4.228631       115.0669 
 1091   0.0000       4.234097       115.2156 
 1092   0.0000       4.241081       115.4057 
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 1096   0.0000       4.257278       115.8464 
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 1098   0.0000       4.268708       116.1575 
 1099   0.0000       4.276447       116.3680 
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 1107   0.0000       4.299517       116.9958 
 1108   0.0000       4.311054       117.3097 
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 1116   0.0000       4.351153       118.4009 
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 1118   0.0000       4.361028       118.6696 
 1119   0.0000       4.372894       118.9925 
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 1122   0.0000       4.387609       119.3929 
 1123   0.0000       4.389651       119.4485 
 1124   0.0000       4.395159       119.5984 
 1125   0.0000       4.399200       119.7083 
 1126   0.0000       4.401923       119.7824 
 1127   0.0000       4.410231       120.0085 
 1128   0.0000       4.413784       120.1052 
 1129   0.0000       4.415095       120.1409 
 1130   0.0000       4.420529       120.2887 
 1131   0.0000       4.423657       120.3738 
 1132   0.0000       4.430730       120.5663 
 1133   0.0000       4.436351       120.7192 
 1134   0.0000       4.451404       121.1289 
 1135   0.0000       4.457508       121.2950 
 1136   0.0000       4.462984       121.4440 
 1137   0.0000       4.474616       121.7605 
 1138   0.0000       4.481349       121.9437 
 1139   0.0000       4.490517       122.1932 
 1140   0.0000       4.496118       122.3456 
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 1142   0.0000       4.501427       122.4901 
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 1146   0.0000       4.528040       123.2142 
 1147   0.0000       4.536407       123.4419 
 1148   0.0000       4.542859       123.6175 
 1149   0.0000       4.545995       123.7028 
 1150   0.0000       4.552967       123.8925 
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 1157   0.0000       4.594200       125.0145 
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 1160   0.0000       4.607839       125.3857 
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 1165   0.0000       4.620978       125.7432 
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 1167   0.0000       4.645846       126.4199 
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 1169   0.0000       4.667018       126.9960 
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 1176   0.0000       4.718772       128.4043 
 1177   0.0000       4.721794       128.4865 
 1178   0.0000       4.736186       128.8782 
 1179   0.0000       4.738837       128.9503 
 1180   0.0000       4.744415       129.1021 
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 1182   0.0000       4.757715       129.4640 
 1183   0.0000       4.774252       129.9140 
 1184   0.0000       4.779033       130.0441 
 1185   0.0000       4.785485       130.2197 
 1186   0.0000       4.793455       130.4365 
 1187   0.0000       4.799506       130.6012 
 1188   0.0000       4.805221       130.7567 
 1189   0.0000       4.807210       130.8108 
 1190   0.0000       4.818731       131.1243 
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 1193   0.0000       4.840193       131.7083 
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 1195   0.0000       4.858640       132.2103 
 1196   0.0000       4.875078       132.6576 
 1197   0.0000       4.879814       132.7865 
 1198   0.0000       4.881525       132.8331 
 1199   0.0000       4.895016       133.2002 
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 1202   0.0000       4.908559       133.5687 
 1203   0.0000       4.955925       134.8576 
 1204   0.0000       4.959382       134.9516 
 1205   0.0000       4.963997       135.0772 
 1206   0.0000       4.977267       135.4383 
 1207   0.0000       4.994947       135.9194 
 1208   0.0000       5.033206       136.9605 
 1209   0.0000       5.054884       137.5504 
 1210   0.0000       5.082639       138.3056 
 1211   0.0000       5.105606       138.9306 
 1212   0.0000       5.110844       139.0731 
 1213   0.0000       5.123214       139.4098 
 1214   0.0000       5.128514       139.5540 
 1215   0.0000       5.131634       139.6389 
 1216   0.0000       5.136558       139.7728 
 1217   0.0000       5.146878       140.0537 
 1218   0.0000       5.162624       140.4821 
 1219   0.0000       5.166457       140.5864 
 1220   0.0000       5.180411       140.9661 
 1221   0.0000       5.192375       141.2917 
 1222   0.0000       5.197746       141.4379 
 1223   0.0000       5.208308       141.7253 
 1224   0.0000       5.236544       142.4936 
 1225   0.0000       5.239277       142.5680 
 1226   0.0000       5.240523       142.6019 
 1227   0.0000       5.245064       142.7254 
 1228   0.0000       5.252919       142.9392 
 1229   0.0000       5.255011       142.9961 
 1230   0.0000       5.256434       143.0348 
 1231   0.0000       5.259193       143.1099 
 1232   0.0000       5.262205       143.1919 
 1233   0.0000       5.267177       143.3272 
 1234   0.0000       5.282130       143.7341 
 1235   0.0000       5.292101       144.0054 
 1236   0.0000       5.298647       144.1835 
 1237   0.0000       5.307819       144.4331 
 1238   0.0000       5.316900       144.6802 
 1239   0.0000       5.333603       145.1347 
 1240   0.0000       5.334636       145.1628 
 1241   0.0000       5.348547       145.5414 
 1242   0.0000       5.358215       145.8044 
 1243   0.0000       5.367107       146.0464 
 1244   0.0000       5.369802       146.1197 
 1245   0.0000       5.384399       146.5170 
 1246   0.0000       5.385882       146.5573 
 1247   0.0000       5.392229       146.7300 
 1248   0.0000       5.397165       146.8643 
 1249   0.0000       5.405200       147.0830 
 1250   0.0000       5.410314       147.2221 
 1251   0.0000       5.414921       147.3475 
 1252   0.0000       5.430742       147.7780 
 1253   0.0000       5.440180       148.0348 
 1254   0.0000       5.445961       148.1921 
 1255   0.0000       5.450501       148.3157 
 1256   0.0000       5.451097       148.3319 
 1257   0.0000       5.463892       148.6801 
 1258   0.0000       5.480359       149.1281 
 1259   0.0000       5.499434       149.6472 
 1260   0.0000      23.302804       634.1015 
 1261   0.0000      23.354281       635.5023 
 1262   0.0000      23.394007       636.5833 
 1263   0.0000      23.405163       636.8869 
 1264   0.0000      23.445626       637.9879 
 1265   0.0000      23.490296       639.2034 
 1266   0.0000      23.566887       641.2876 
 1267   0.0000      23.572857       641.4500 
 1268   0.0000      23.582543       641.7136 
 1269   0.0000      23.606084       642.3542 
 1270   0.0000      23.608514       642.4203 
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 1273   0.0000      23.663796       643.9246 
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 1275   0.0000      23.678168       644.3157 
 1276   0.0000      23.687627       644.5731 
 1277   0.0000      23.695197       644.7791 
 1278   0.0000      23.704015       645.0190 
 1279   0.0000      23.729359       645.7087 
 1280   0.0000      23.744395       646.1178 
 1281   0.0000      23.749660       646.2611 
 1282   0.0000      23.751702       646.3167 
 1283   0.0000      23.766652       646.7235 
 1284   0.0000      23.786284       647.2577 
 1285   0.0000      23.811424       647.9418 
 1286   0.0000      23.819799       648.1697 
 1287   0.0000      23.834575       648.5718 
 1288   0.0000      23.856403       649.1657 
 1289   0.0000      23.902080       650.4087 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.212694
   1 C :   -0.124485
   2 C :   -0.198620
   3 C :   -0.143487
   4 C :   -0.109679
   5 H :    0.091526
   6 H :    0.080669
   7 H :    0.041346
   8 H :    0.086375
   9 H :    0.092977
  10 H :    0.093114
  11 H :    0.083726
  12 H :    0.070474
  13 H :    0.081978
  14 H :    0.078938
  15 C :   -0.113558
  16 C :   -0.136335
  17 C :   -0.228247
  18 C :   -0.035162
  19 C :   -0.165498
  20 H :    0.085286
  21 H :    0.011533
  22 H :    0.091856
  23 H :    0.079816
  24 H :    0.063933
  25 H :    0.099594
  26 H :    0.076259
  27 H :    0.011662
  28 H :    0.050079
  29 H :    0.098876
  30 C :   -0.136174
  31 C :   -0.132032
  32 C :   -0.226380
  33 C :   -0.187019
  34 C :   -0.126563
  35 H :    0.078456
  36 H :    0.076862
  37 H :    0.084562
  38 H :    0.071022
  39 H :    0.071436
  40 H :    0.091819
  41 H :    0.103011
  42 H :    0.076773
  43 H :    0.080514
  44 H :    0.080090
  45 C :   -0.141015
  46 C :   -0.174356
  47 C :   -0.113624
  48 C :   -0.173471
  49 C :   -0.145432
  50 H :    0.023136
  51 H :    0.082935
  52 H :    0.079023
  53 H :    0.080299
  54 H :    0.094580
  55 H :    0.063577
  56 H :    0.080578
  57 H :    0.083566
  58 H :    0.082359
  59 H :    0.073231
  60 C :   -0.122181
  61 C :   -0.177676
  62 C :   -0.109676
  63 C :   -0.157672
  64 C :   -0.224820
  65 H :    0.070792
  66 H :    0.080805
  67 H :    0.085061
  68 H :    0.051218
  69 H :    0.076034
  70 H :    0.067154
  71 H :    0.099328
  72 H :    0.087808
  73 H :    0.086319
  74 H :    0.090619
  75 C :   -0.146412
  76 C :   -0.173394
  77 C :   -0.197804
  78 C :   -0.113819
  79 C :   -0.188897
  80 H :    0.097752
  81 H :    0.073718
  82 H :    0.082355
  83 H :    0.086507
  84 H :    0.094609
  85 H :    0.089449
  86 H :    0.037806
  87 H :    0.064715
  88 H :    0.083433
  89 H :    0.102853
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241870
   1 C :   -0.230412
   2 C :   -0.241701
   3 C :   -0.247524
   4 C :   -0.253930
   5 H :    0.118687
   6 H :    0.119108
   7 H :    0.109429
   8 H :    0.129150
   9 H :    0.116886
  10 H :    0.117982
  11 H :    0.113289
  12 H :    0.124653
  13 H :    0.133286
  14 H :    0.123238
  15 C :   -0.231180
  16 C :   -0.226346
  17 C :   -0.232575
  18 C :   -0.227852
  19 C :   -0.236081
  20 H :    0.123741
  21 H :    0.110884
  22 H :    0.114611
  23 H :    0.121796
  24 H :    0.113149
  25 H :    0.112445
  26 H :    0.123890
  27 H :    0.106613
  28 H :    0.114798
  29 H :    0.121816
  30 C :   -0.236183
  31 C :   -0.224349
  32 C :   -0.242591
  33 C :   -0.225772
  34 C :   -0.247778
  35 H :    0.114033
  36 H :    0.121687
  37 H :    0.114443
  38 H :    0.113874
  39 H :    0.116004
  40 H :    0.111166
  41 H :    0.110927
  42 H :    0.124799
  43 H :    0.121640
  44 H :    0.125782
  45 C :   -0.231287
  46 C :   -0.226220
  47 C :   -0.242187
  48 C :   -0.238671
  49 C :   -0.229866
  50 H :    0.105964
  51 H :    0.114193
  52 H :    0.120823
  53 H :    0.108240
  54 H :    0.113248
  55 H :    0.122359
  56 H :    0.125076
  57 H :    0.113999
  58 H :    0.117710
  59 H :    0.128847
  60 C :   -0.260132
  61 C :   -0.259843
  62 C :   -0.255213
  63 C :   -0.227511
  64 C :   -0.223638
  65 H :    0.129359
  66 H :    0.118279
  67 H :    0.119377
  68 H :    0.126369
  69 H :    0.132906
  70 H :    0.119832
  71 H :    0.126456
  72 H :    0.122379
  73 H :    0.113223
  74 H :    0.113564
  75 C :   -0.237497
  76 C :   -0.254010
  77 C :   -0.226184
  78 C :   -0.240196
  79 C :   -0.243448
  80 H :    0.110661
  81 H :    0.124766
  82 H :    0.118490
  83 H :    0.121110
  84 H :    0.117673
  85 H :    0.122922
  86 H :    0.115564
  87 H :    0.120495
  88 H :    0.127517
  89 H :    0.126836

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771454  s :     2.771454
      pz      :     1.007572  p :     3.027709
      px      :     1.005078
      py      :     1.015059
      dz2     :     0.112205  d :     0.402168
      dxz     :     0.068265
      dyz     :     0.030513
      dx2y2   :     0.113337
      dxy     :     0.077849
      f0      :     0.004868  f :     0.040538
      f+1     :     0.005099
      f-1     :     0.003825
      f+2     :     0.006208
      f-2     :     0.007413
      f+3     :     0.006287
      f-3     :     0.006838
  1 C s       :     2.783113  s :     2.783113
      pz      :     1.010832  p :     3.032452
      px      :     1.006925
      py      :     1.014696
      dz2     :     0.057078  d :     0.375839
      dxz     :     0.095814
      dyz     :     0.079407
      dx2y2   :     0.064256
      dxy     :     0.079284
      f0      :     0.005616  f :     0.039008
      f+1     :     0.006209
      f-1     :     0.004778
      f+2     :     0.005185
      f-2     :     0.006024
      f+3     :     0.006288
      f-3     :     0.004907
  2 C s       :     2.780516  s :     2.780516
      pz      :     1.012647  p :     3.027586
      px      :     0.999500
      py      :     1.015438
      dz2     :     0.071793  d :     0.394875
      dxz     :     0.102918
      dyz     :     0.054252
      dx2y2   :     0.087684
      dxy     :     0.078229
      f0      :     0.004346  f :     0.038724
      f+1     :     0.006502
      f-1     :     0.004491
      f+2     :     0.006647
      f-2     :     0.005002
      f+3     :     0.005796
      f-3     :     0.005940
  3 C s       :     2.748253  s :     2.748253
      pz      :     1.015387  p :     3.030034
      px      :     0.994413
      py      :     1.020233
      dz2     :     0.078730  d :     0.425299
      dxz     :     0.091036
      dyz     :     0.099515
      dx2y2   :     0.074157
      dxy     :     0.081861
      f0      :     0.008231  f :     0.043938
      f+1     :     0.006845
      f-1     :     0.005482
      f+2     :     0.008296
      f-2     :     0.004910
      f+3     :     0.005254
      f-3     :     0.004921
  4 C s       :     2.761792  s :     2.761792
      pz      :     1.012671  p :     3.024513
      px      :     1.002370
      py      :     1.009471
      dz2     :     0.089179  d :     0.422462
      dxz     :     0.074189
      dyz     :     0.111111
      dx2y2   :     0.068890
      dxy     :     0.079093
      f0      :     0.008211  f :     0.045163
      f+1     :     0.008540
      f-1     :     0.005363
      f+2     :     0.007835
      f-2     :     0.005210
      f+3     :     0.003799
      f-3     :     0.006205
  5 H s       :     0.822262  s :     0.822262
      pz      :     0.013775  p :     0.059051
      px      :     0.012799
      py      :     0.032477
  6 H s       :     0.821665  s :     0.821665
      pz      :     0.033373  p :     0.059227
      px      :     0.012631
      py      :     0.013223
  7 H s       :     0.821743  s :     0.821743
      pz      :     0.026090  p :     0.068828
      px      :     0.022815
      py      :     0.019923
  8 H s       :     0.819836  s :     0.819836
      pz      :     0.015349  p :     0.051014
      px      :     0.012819
      py      :     0.022846
  9 H s       :     0.825482  s :     0.825482
      pz      :     0.014802  p :     0.057633
      px      :     0.014439
      py      :     0.028392
 10 H s       :     0.824891  s :     0.824891
      pz      :     0.026365  p :     0.057127
      px      :     0.017540
      py      :     0.013222
 11 H s       :     0.818951  s :     0.818951
      pz      :     0.017804  p :     0.067760
      px      :     0.020675
      py      :     0.029281
 12 H s       :     0.813000  s :     0.813000
      pz      :     0.023374  p :     0.062347
      px      :     0.014283
      py      :     0.024690
 13 H s       :     0.805563  s :     0.805563
      pz      :     0.021794  p :     0.061151
      px      :     0.011355
      py      :     0.028002
 14 H s       :     0.817970  s :     0.817970
      pz      :     0.014339  p :     0.058793
      px      :     0.026400
      py      :     0.018054
 15 C s       :     2.782274  s :     2.782274
      pz      :     1.008258  p :     3.028074
      px      :     1.012933
      py      :     1.006883
      dz2     :     0.094219  d :     0.382155
      dxz     :     0.033119
      dyz     :     0.087886
      dx2y2   :     0.096859
      dxy     :     0.070072
      f0      :     0.003829  f :     0.038677
      f+1     :     0.004866
      f-1     :     0.006377
      f+2     :     0.004160
      f-2     :     0.008273
      f+3     :     0.005660
      f-3     :     0.005512
 16 C s       :     2.773143  s :     2.773143
      pz      :     1.012200  p :     3.028544
      px      :     1.015074
      py      :     1.001270
      dz2     :     0.080496  d :     0.385642
      dxz     :     0.079401
      dyz     :     0.070788
      dx2y2   :     0.052727
      dxy     :     0.102230
      f0      :     0.004404  f :     0.039017
      f+1     :     0.005900
      f-1     :     0.006846
      f+2     :     0.005574
      f-2     :     0.004993
      f+3     :     0.005220
      f-3     :     0.006081
 17 C s       :     2.757472  s :     2.757472
      pz      :     1.016790  p :     3.039684
      px      :     1.019333
      py      :     1.003561
      dz2     :     0.067240  d :     0.394794
      dxz     :     0.061761
      dyz     :     0.105084
      dx2y2   :     0.108669
      dxy     :     0.052040
      f0      :     0.005806  f :     0.040625
      f+1     :     0.005347
      f-1     :     0.005936
      f+2     :     0.006301
      f-2     :     0.005550
      f+3     :     0.007087
      f-3     :     0.004599
 18 C s       :     2.751759  s :     2.751759
      pz      :     1.006770  p :     3.032464
      px      :     1.020046
      py      :     1.005648
      dz2     :     0.084507  d :     0.401078
      dxz     :     0.081291
      dyz     :     0.079807
      dx2y2   :     0.063118
      dxy     :     0.092355
      f0      :     0.004592  f :     0.042552
      f+1     :     0.006356
      f-1     :     0.007695
      f+2     :     0.007156
      f-2     :     0.004798
      f+3     :     0.003409
      f-3     :     0.008546
 19 C s       :     2.762896  s :     2.762896
      pz      :     1.014037  p :     3.028074
      px      :     1.016107
      py      :     0.997930
      dz2     :     0.080792  d :     0.403460
      dxz     :     0.077073
      dyz     :     0.095260
      dx2y2   :     0.053331
      dxy     :     0.097005
      f0      :     0.008704  f :     0.041651
      f+1     :     0.003456
      f-1     :     0.005750
      f+2     :     0.008025
      f-2     :     0.005883
      f+3     :     0.005047
      f-3     :     0.004786
 20 H s       :     0.821220  s :     0.821220
      pz      :     0.028603  p :     0.055039
      px      :     0.012846
      py      :     0.013589
 21 H s       :     0.826135  s :     0.826135
      pz      :     0.013134  p :     0.062980
      px      :     0.035845
      py      :     0.014001
 22 H s       :     0.822071  s :     0.822071
      pz      :     0.014049  p :     0.063318
      px      :     0.024116
      py      :     0.025153
 23 H s       :     0.817883  s :     0.817883
      pz      :     0.027501  p :     0.060321
      px      :     0.018282
      py      :     0.014537
 24 H s       :     0.822765  s :     0.822765
      pz      :     0.022762  p :     0.064086
      px      :     0.015117
      py      :     0.026208
 25 H s       :     0.819718  s :     0.819718
      pz      :     0.016833  p :     0.067837
      px      :     0.035200
      py      :     0.015804
 26 H s       :     0.819281  s :     0.819281
      pz      :     0.027392  p :     0.056829
      px      :     0.017120
      py      :     0.012317
 27 H s       :     0.817929  s :     0.817929
      pz      :     0.018471  p :     0.075458
      px      :     0.031943
      py      :     0.025044
 28 H s       :     0.820760  s :     0.820760
      pz      :     0.017711  p :     0.064442
      px      :     0.029183
      py      :     0.017548
 29 H s       :     0.819655  s :     0.819655
      pz      :     0.014518  p :     0.058528
      px      :     0.018851
      py      :     0.025160
 30 C s       :     2.762206  s :     2.762206
      pz      :     1.005209  p :     3.029983
      px      :     1.012960
      py      :     1.011814
      dz2     :     0.087565  d :     0.401901
      dxz     :     0.095643
      dyz     :     0.082805
      dx2y2   :     0.050732
      dxy     :     0.085157
      f0      :     0.009753  f :     0.042093
      f+1     :     0.006309
      f-1     :     0.003277
      f+2     :     0.007081
      f-2     :     0.006994
      f+3     :     0.004617
      f-3     :     0.004061
 31 C s       :     2.778916  s :     2.778916
      pz      :     1.004630  p :     3.033651
      px      :     1.004442
      py      :     1.024579
      dz2     :     0.082038  d :     0.374072
      dxz     :     0.072544
      dyz     :     0.068108
      dx2y2   :     0.067922
      dxy     :     0.083460
      f0      :     0.004331  f :     0.037709
      f+1     :     0.005917
      f-1     :     0.005812
      f+2     :     0.007278
      f-2     :     0.003571
      f+3     :     0.007121
      f-3     :     0.003678
 32 C s       :     2.794773  s :     2.794773
      pz      :     0.998225  p :     3.044262
      px      :     1.016534
      py      :     1.029503
      dz2     :     0.082315  d :     0.368231
      dxz     :     0.097420
      dyz     :     0.050017
      dx2y2   :     0.077822
      dxy     :     0.060657
      f0      :     0.004923  f :     0.035325
      f+1     :     0.006703
      f-1     :     0.005387
      f+2     :     0.003508
      f-2     :     0.005464
      f+3     :     0.003545
      f-3     :     0.005795
 33 C s       :     2.798348  s :     2.798348
      pz      :     0.989488  p :     3.027758
      px      :     1.012366
      py      :     1.025903
      dz2     :     0.077755  d :     0.364893
      dxz     :     0.060705
      dyz     :     0.088087
      dx2y2   :     0.069497
      dxy     :     0.068849
      f0      :     0.004638  f :     0.034773
      f+1     :     0.007444
      f-1     :     0.003893
      f+2     :     0.007059
      f-2     :     0.003277
      f+3     :     0.003658
      f-3     :     0.004804
 34 C s       :     2.771832  s :     2.771832
      pz      :     1.009761  p :     3.026839
      px      :     1.004713
      py      :     1.012366
      dz2     :     0.098635  d :     0.406641
      dxz     :     0.093580
      dyz     :     0.041560
      dx2y2   :     0.097501
      dxy     :     0.075365
      f0      :     0.004368  f :     0.042466
      f+1     :     0.007726
      f-1     :     0.005390
      f+2     :     0.004199
      f-2     :     0.008846
      f+3     :     0.006054
      f-3     :     0.005883
 35 H s       :     0.819178  s :     0.819178
      pz      :     0.018427  p :     0.066788
      px      :     0.026110
      py      :     0.022251
 36 H s       :     0.817735  s :     0.817735
      pz      :     0.016454  p :     0.060578
      px      :     0.015852
      py      :     0.028272
 37 H s       :     0.824259  s :     0.824259
      pz      :     0.028929  p :     0.061298
      px      :     0.013005
      py      :     0.019364
 38 H s       :     0.821496  s :     0.821496
      pz      :     0.014487  p :     0.064630
      px      :     0.019228
      py      :     0.030915
 39 H s       :     0.826349  s :     0.826349
      pz      :     0.023685  p :     0.057647
      px      :     0.018747
      py      :     0.015216
 40 H s       :     0.827203  s :     0.827203
      pz      :     0.012998  p :     0.061630
      px      :     0.014286
      py      :     0.034347
 41 H s       :     0.825481  s :     0.825481
      pz      :     0.013548  p :     0.063593
      px      :     0.031895
      py      :     0.018150
 42 H s       :     0.821753  s :     0.821753
      pz      :     0.019767  p :     0.053448
      px      :     0.011171
      py      :     0.022510
 43 H s       :     0.819418  s :     0.819418
      pz      :     0.012265  p :     0.058941
      px      :     0.013637
      py      :     0.033039
 44 H s       :     0.818099  s :     0.818099
      pz      :     0.027907  p :     0.056119
      px      :     0.014091
      py      :     0.014121
 45 C s       :     2.755411  s :     2.755411
      pz      :     1.024120  p :     3.043567
      px      :     1.014279
      py      :     1.005168
      dz2     :     0.053517  d :     0.392247
      dxz     :     0.100023
      dyz     :     0.077777
      dx2y2   :     0.096800
      dxy     :     0.064130
      f0      :     0.005043  f :     0.040061
      f+1     :     0.007167
      f-1     :     0.004305
      f+2     :     0.006653
      f-2     :     0.004111
      f+3     :     0.005275
      f-3     :     0.007506
 46 C s       :     2.760096  s :     2.760096
      pz      :     1.014214  p :     3.023835
      px      :     1.008677
      py      :     1.000944
      dz2     :     0.101536  d :     0.399956
      dxz     :     0.030290
      dyz     :     0.087723
      dx2y2   :     0.104489
      dxy     :     0.075919
      f0      :     0.004974  f :     0.042333
      f+1     :     0.003675
      f-1     :     0.006217
      f+2     :     0.004817
      f-2     :     0.008814
      f+3     :     0.005766
      f-3     :     0.008070
 47 C s       :     2.749038  s :     2.749038
      pz      :     1.009660  p :     3.036875
      px      :     1.015065
      py      :     1.012150
      dz2     :     0.075183  d :     0.410709
      dxz     :     0.080050
      dyz     :     0.075407
      dx2y2   :     0.076379
      dxy     :     0.103691
      f0      :     0.004702  f :     0.045565
      f+1     :     0.008173
      f-1     :     0.004599
      f+2     :     0.004896
      f-2     :     0.007362
      f+3     :     0.008043
      f-3     :     0.007790
 48 C s       :     2.770389  s :     2.770389
      pz      :     1.010900  p :     3.023770
      px      :     1.017142
      py      :     0.995729
      dz2     :     0.069062  d :     0.403167
      dxz     :     0.065735
      dyz     :     0.094746
      dx2y2   :     0.102769
      dxy     :     0.070856
      f0      :     0.004285  f :     0.041345
      f+1     :     0.004120
      f-1     :     0.008387
      f+2     :     0.006787
      f-2     :     0.004022
      f+3     :     0.008250
      f-3     :     0.005494
 49 C s       :     2.785658  s :     2.785658
      pz      :     1.022952  p :     3.024939
      px      :     1.002602
      py      :     0.999385
      dz2     :     0.100555  d :     0.379989
      dxz     :     0.044011
      dyz     :     0.050643
      dx2y2   :     0.084844
      dxy     :     0.099936
      f0      :     0.005473  f :     0.039280
      f+1     :     0.004385
      f-1     :     0.002816
      f+2     :     0.007967
      f-2     :     0.004660
      f+3     :     0.006738
      f-3     :     0.007241
 50 H s       :     0.822022  s :     0.822022
      pz      :     0.023366  p :     0.072014
      px      :     0.016469
      py      :     0.032179
 51 H s       :     0.818491  s :     0.818491
      pz      :     0.025347  p :     0.067315
      px      :     0.025045
      py      :     0.016924
 52 H s       :     0.819599  s :     0.819599
      pz      :     0.013191  p :     0.059578
      px      :     0.031859
      py      :     0.014528
 53 H s       :     0.824028  s :     0.824028
      pz      :     0.034444  p :     0.067732
      px      :     0.016374
      py      :     0.016914
 54 H s       :     0.820749  s :     0.820749
      pz      :     0.018426  p :     0.066002
      px      :     0.021175
      py      :     0.026401
 55 H s       :     0.814414  s :     0.814414
      pz      :     0.030317  p :     0.063227
      px      :     0.017601
      py      :     0.015309
 56 H s       :     0.820278  s :     0.820278
      pz      :     0.027357  p :     0.054646
      px      :     0.011203
      py      :     0.016087
 57 H s       :     0.821305  s :     0.821305
      pz      :     0.018746  p :     0.064697
      px      :     0.031289
      py      :     0.014662
 58 H s       :     0.819780  s :     0.819780
      pz      :     0.034370  p :     0.062510
      px      :     0.014305
      py      :     0.013834
 59 H s       :     0.821143  s :     0.821143
      pz      :     0.010247  p :     0.050010
      px      :     0.023949
      py      :     0.015813
 60 C s       :     2.761226  s :     2.761226
      pz      :     1.025495  p :     3.028065
      px      :     0.995904
      py      :     1.006667
      dz2     :     0.086351  d :     0.425074
      dxz     :     0.116240
      dyz     :     0.058917
      dx2y2   :     0.103149
      dxy     :     0.060418
      f0      :     0.007793  f :     0.045766
      f+1     :     0.006508
      f-1     :     0.005998
      f+2     :     0.005407
      f-2     :     0.009081
      f+3     :     0.003547
      f-3     :     0.007432
 61 C s       :     2.766809  s :     2.766809
      pz      :     1.023064  p :     3.018825
      px      :     0.988537
      py      :     1.007223
      dz2     :     0.093607  d :     0.428246
      dxz     :     0.055644
      dyz     :     0.112714
      dx2y2   :     0.086424
      dxy     :     0.079856
      f0      :     0.007938  f :     0.045963
      f+1     :     0.007414
      f-1     :     0.005776
      f+2     :     0.006280
      f-2     :     0.006673
      f+3     :     0.004210
      f-3     :     0.007673
 62 C s       :     2.773257  s :     2.773257
      pz      :     1.016932  p :     3.036182
      px      :     1.011750
      py      :     1.007501
      dz2     :     0.091156  d :     0.403100
      dxz     :     0.078603
      dyz     :     0.037453
      dx2y2   :     0.092128
      dxy     :     0.103760
      f0      :     0.003997  f :     0.042673
      f+1     :     0.007386
      f-1     :     0.003656
      f+2     :     0.005078
      f-2     :     0.008447
      f+3     :     0.008153
      f-3     :     0.005956
 63 C s       :     2.794902  s :     2.794902
      pz      :     1.001813  p :     3.026721
      px      :     1.019479
      py      :     1.005428
      dz2     :     0.052870  d :     0.367921
      dxz     :     0.098207
      dyz     :     0.088460
      dx2y2   :     0.067159
      dxy     :     0.061225
      f0      :     0.005621  f :     0.037968
      f+1     :     0.007010
      f-1     :     0.004224
      f+2     :     0.005296
      f-2     :     0.005602
      f+3     :     0.005064
      f-3     :     0.005151
 64 C s       :     2.791743  s :     2.791743
      pz      :     1.008919  p :     3.033981
      px      :     1.015010
      py      :     1.010053
      dz2     :     0.097353  d :     0.362243
      dxz     :     0.055011
      dyz     :     0.051880
      dx2y2   :     0.062510
      dxy     :     0.095488
      f0      :     0.004141  f :     0.035671
      f+1     :     0.004484
      f-1     :     0.005119
      f+2     :     0.007040
      f-2     :     0.003770
      f+3     :     0.007403
      f-3     :     0.003714
 65 H s       :     0.811557  s :     0.811557
      pz      :     0.021504  p :     0.059084
      px      :     0.022045
      py      :     0.015535
 66 H s       :     0.819925  s :     0.819925
      pz      :     0.014614  p :     0.061796
      px      :     0.013310
      py      :     0.033872
 67 H s       :     0.821819  s :     0.821819
      pz      :     0.023479  p :     0.058804
      px      :     0.012591
      py      :     0.022734
 68 H s       :     0.820312  s :     0.820312
      pz      :     0.012119  p :     0.053319
      px      :     0.027357
      py      :     0.013843
 69 H s       :     0.808892  s :     0.808892
      pz      :     0.029909  p :     0.058202
      px      :     0.015557
      py      :     0.012737
 70 H s       :     0.820803  s :     0.820803
      pz      :     0.013389  p :     0.059365
      px      :     0.015775
      py      :     0.030201
 71 H s       :     0.818838  s :     0.818838
      pz      :     0.020616  p :     0.054706
      px      :     0.021402
      py      :     0.012689
 72 H s       :     0.816723  s :     0.816723
      pz      :     0.021245  p :     0.060898
      px      :     0.012879
      py      :     0.026774
 73 H s       :     0.825921  s :     0.825921
      pz      :     0.013224  p :     0.060856
      px      :     0.019579
      py      :     0.028053
 74 H s       :     0.825068  s :     0.825068
      pz      :     0.033453  p :     0.061367
      px      :     0.013080
      py      :     0.014835
 75 C s       :     2.771285  s :     2.771285
      pz      :     0.998897  p :     3.026886
      px      :     1.028392
      py      :     0.999597
      dz2     :     0.101389  d :     0.398909
      dxz     :     0.063746
      dyz     :     0.097431
      dx2y2   :     0.032932
      dxy     :     0.103411
      f0      :     0.005474  f :     0.040418
      f+1     :     0.006248
      f-1     :     0.009163
      f+2     :     0.006101
      f-2     :     0.006060
      f+3     :     0.001928
      f-3     :     0.005443
 76 C s       :     2.758477  s :     2.758477
      pz      :     0.996597  p :     3.031230
      px      :     1.022439
      py      :     1.012195
      dz2     :     0.085519  d :     0.420760
      dxz     :     0.075106
      dyz     :     0.093967
      dx2y2   :     0.101541
      dxy     :     0.064628
      f0      :     0.004692  f :     0.043544
      f+1     :     0.003984
      f-1     :     0.011035
      f+2     :     0.005523
      f-2     :     0.005794
      f+3     :     0.008773
      f-3     :     0.003742
 77 C s       :     2.772566  s :     2.772566
      pz      :     0.988771  p :     3.035153
      px      :     1.026307
      py      :     1.020075
      dz2     :     0.106035  d :     0.378731
      dxz     :     0.054350
      dyz     :     0.080309
      dx2y2   :     0.049640
      dxy     :     0.088397
      f0      :     0.005645  f :     0.039734
      f+1     :     0.005198
      f-1     :     0.009932
      f+2     :     0.006859
      f-2     :     0.004059
      f+3     :     0.003378
      f-3     :     0.004663
 78 C s       :     2.779536  s :     2.779536
      pz      :     0.988293  p :     3.037511
      px      :     1.032125
      py      :     1.017093
      dz2     :     0.074283  d :     0.384956
      dxz     :     0.061857
      dyz     :     0.105960
      dx2y2   :     0.086764
      dxy     :     0.056092
      f0      :     0.007446  f :     0.038192
      f+1     :     0.004433
      f-1     :     0.005676
      f+2     :     0.004570
      f-2     :     0.004797
      f+3     :     0.006440
      f-3     :     0.004831
 79 C s       :     2.788331  s :     2.788331
      pz      :     0.996800  p :     3.017489
      px      :     1.012011
      py      :     1.008678
      dz2     :     0.081939  d :     0.397453
      dxz     :     0.061077
      dyz     :     0.104294
      dx2y2   :     0.087939
      dxy     :     0.062204
      f0      :     0.008895  f :     0.040174
      f+1     :     0.005240
      f-1     :     0.006457
      f+2     :     0.003756
      f-2     :     0.004838
      f+3     :     0.006462
      f-3     :     0.004527
 80 H s       :     0.825957  s :     0.825957
      pz      :     0.014893  p :     0.063382
      px      :     0.027213
      py      :     0.021277
 81 H s       :     0.817026  s :     0.817026
      pz      :     0.013403  p :     0.058208
      px      :     0.026935
      py      :     0.017870
 82 H s       :     0.819001  s :     0.819001
      pz      :     0.016107  p :     0.062509
      px      :     0.032746
      py      :     0.013656
 83 H s       :     0.820158  s :     0.820158
      pz      :     0.026847  p :     0.058732
      px      :     0.019510
      py      :     0.012376
 84 H s       :     0.819326  s :     0.819326
      pz      :     0.014527  p :     0.063001
      px      :     0.024196
      py      :     0.024278
 85 H s       :     0.815380  s :     0.815380
      pz      :     0.015405  p :     0.061697
      px      :     0.031488
      py      :     0.014805
 86 H s       :     0.820792  s :     0.820792
      pz      :     0.025193  p :     0.063643
      px      :     0.019483
      py      :     0.018967
 87 H s       :     0.815995  s :     0.815995
      pz      :     0.015131  p :     0.063510
      px      :     0.033075
      py      :     0.015304
 88 H s       :     0.817084  s :     0.817084
      pz      :     0.011837  p :     0.055399
      px      :     0.032001
      py      :     0.011561
 89 H s       :     0.822419  s :     0.822419
      pz      :     0.018386  p :     0.050744
      px      :     0.015947
      py      :     0.016411


                      *****************************
                      * 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      6.2127     6.0000    -0.2127     3.9106     3.9106    -0.0000
  1 C      6.1245     6.0000    -0.1245     3.8418     3.8418     0.0000
  2 C      6.1986     6.0000    -0.1986     3.8721     3.8721    -0.0000
  3 C      6.1435     6.0000    -0.1435     3.9267     3.9267    -0.0000
  4 C      6.1097     6.0000    -0.1097     3.8820     3.8820    -0.0000
  5 H      0.9085     1.0000     0.0915     0.9701     0.9701     0.0000
  6 H      0.9193     1.0000     0.0807     0.9767     0.9767    -0.0000
  7 H      0.9587     1.0000     0.0413     0.9971     0.9971     0.0000
  8 H      0.9136     1.0000     0.0864     0.9756     0.9756    -0.0000
  9 H      0.9070     1.0000     0.0930     0.9676     0.9676    -0.0000
 10 H      0.9069     1.0000     0.0931     0.9718     0.9718    -0.0000
 11 H      0.9163     1.0000     0.0837     0.9810     0.9810    -0.0000
 12 H      0.9295     1.0000     0.0705     0.9793     0.9793    -0.0000
 13 H      0.9180     1.0000     0.0820     0.9579     0.9579    -0.0000
 14 H      0.9211     1.0000     0.0789     0.9780     0.9780     0.0000
 15 C      6.1136     6.0000    -0.1136     3.8761     3.8761    -0.0000
 16 C      6.1363     6.0000    -0.1363     3.9117     3.9117    -0.0000
 17 C      6.2282     6.0000    -0.2282     3.9332     3.9332    -0.0000
 18 C      6.0352     6.0000    -0.0352     3.8649     3.8649    -0.0000
 19 C      6.1655     6.0000    -0.1655     3.9456     3.9456    -0.0000
 20 H      0.9147     1.0000     0.0853     0.9751     0.9751    -0.0000
 21 H      0.9885     1.0000     0.0115     0.9998     0.9998    -0.0000
 22 H      0.9081     1.0000     0.0919     0.9742     0.9742    -0.0000
 23 H      0.9202     1.0000     0.0798     0.9806     0.9806    -0.0000
 24 H      0.9361     1.0000     0.0639     0.9783     0.9783    -0.0000
 25 H      0.9004     1.0000     0.0996     0.9663     0.9663    -0.0000
 26 H      0.9237     1.0000     0.0763     0.9757     0.9757    -0.0000
 27 H      0.9883     1.0000     0.0117     1.0222     1.0222    -0.0000
 28 H      0.9499     1.0000     0.0501     0.9966     0.9966    -0.0000
 29 H      0.9011     1.0000     0.0989     0.9682     0.9682     0.0000
 30 C      6.1362     6.0000    -0.1362     3.9368     3.9368    -0.0000
 31 C      6.1320     6.0000    -0.1320     3.8709     3.8709    -0.0000
 32 C      6.2264     6.0000    -0.2264     3.8500     3.8500    -0.0000
 33 C      6.1870     6.0000    -0.1870     3.8906     3.8906    -0.0000
 34 C      6.1266     6.0000    -0.1266     3.9017     3.9017     0.0000
 35 H      0.9215     1.0000     0.0785     0.9774     0.9774    -0.0000
 36 H      0.9231     1.0000     0.0769     0.9785     0.9785    -0.0000
 37 H      0.9154     1.0000     0.0846     0.9767     0.9767     0.0000
 38 H      0.9290     1.0000     0.0710     0.9871     0.9871    -0.0000
 39 H      0.9286     1.0000     0.0714     0.9792     0.9792    -0.0000
 40 H      0.9082     1.0000     0.0918     0.9682     0.9682    -0.0000
 41 H      0.8970     1.0000     0.1030     0.9736     0.9736    -0.0000
 42 H      0.9232     1.0000     0.0768     0.9731     0.9731    -0.0000
 43 H      0.9195     1.0000     0.0805     0.9768     0.9768    -0.0000
 44 H      0.9199     1.0000     0.0801     0.9764     0.9764    -0.0000
 45 C      6.1410     6.0000    -0.1410     3.8976     3.8976    -0.0000
 46 C      6.1744     6.0000    -0.1744     3.9032     3.9032    -0.0000
 47 C      6.1136     6.0000    -0.1136     3.8993     3.8993    -0.0000
 48 C      6.1735     6.0000    -0.1735     3.8986     3.8986    -0.0000
 49 C      6.1454     6.0000    -0.1454     3.8871     3.8871     0.0000
 50 H      0.9769     1.0000     0.0231     1.0134     1.0134    -0.0000
 51 H      0.9171     1.0000     0.0829     0.9781     0.9781    -0.0000
 52 H      0.9210     1.0000     0.0790     0.9802     0.9802     0.0000
 53 H      0.9197     1.0000     0.0803     0.9740     0.9740     0.0000
 54 H      0.9054     1.0000     0.0946     0.9732     0.9732    -0.0000
 55 H      0.9364     1.0000     0.0636     0.9787     0.9787    -0.0000
 56 H      0.9194     1.0000     0.0806     0.9732     0.9732     0.0000
 57 H      0.9164     1.0000     0.0836     0.9793     0.9793    -0.0000
 58 H      0.9176     1.0000     0.0824     0.9774     0.9774     0.0000
 59 H      0.9268     1.0000     0.0732     0.9830     0.9830     0.0000
 60 C      6.1222     6.0000    -0.1222     3.8370     3.8370    -0.0000
 61 C      6.1777     6.0000    -0.1777     3.8884     3.8884     0.0000
 62 C      6.1097     6.0000    -0.1097     3.8470     3.8470     0.0000
 63 C      6.1577     6.0000    -0.1577     3.9002     3.9002     0.0000
 64 C      6.2248     6.0000    -0.2248     3.9029     3.9029     0.0000
 65 H      0.9292     1.0000     0.0708     0.9761     0.9761    -0.0000
 66 H      0.9192     1.0000     0.0808     0.9766     0.9766    -0.0000
 67 H      0.9149     1.0000     0.0851     0.9732     0.9732    -0.0000
 68 H      0.9488     1.0000     0.0512     0.9885     0.9885    -0.0000
 69 H      0.9240     1.0000     0.0760     0.9782     0.9782     0.0000
 70 H      0.9328     1.0000     0.0672     0.9851     0.9851    -0.0000
 71 H      0.9007     1.0000     0.0993     0.9710     0.9710     0.0000
 72 H      0.9122     1.0000     0.0878     0.9818     0.9818     0.0000
 73 H      0.9137     1.0000     0.0863     0.9781     0.9781     0.0000
 74 H      0.9094     1.0000     0.0906     0.9746     0.9746    -0.0000
 75 C      6.1464     6.0000    -0.1464     3.8975     3.8975     0.0000
 76 C      6.1734     6.0000    -0.1734     3.8904     3.8904    -0.0000
 77 C      6.1978     6.0000    -0.1978     3.9236     3.9236    -0.0000
 78 C      6.1138     6.0000    -0.1138     3.8296     3.8296    -0.0000
 79 C      6.1889     6.0000    -0.1889     3.9404     3.9404    -0.0000
 80 H      0.9022     1.0000     0.0978     0.9713     0.9713    -0.0000
 81 H      0.9263     1.0000     0.0737     0.9778     0.9778    -0.0000
 82 H      0.9176     1.0000     0.0824     0.9724     0.9724     0.0000
 83 H      0.9135     1.0000     0.0865     0.9752     0.9752    -0.0000
 84 H      0.9054     1.0000     0.0946     0.9716     0.9716    -0.0000
 85 H      0.9106     1.0000     0.0894     0.9769     0.9769    -0.0000
 86 H      0.9622     1.0000     0.0378     0.9836     0.9836    -0.0000
 87 H      0.9353     1.0000     0.0647     0.9733     0.9733     0.0000
 88 H      0.9166     1.0000     0.0834     0.9702     0.9702    -0.0000
 89 H      0.8971     1.0000     0.1029     0.9744     0.9744    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9660 B(  0-C ,  4-C ) :   0.9712 B(  0-C ,  5-H ) :   0.9911 
B(  0-C ,  6-H ) :   0.9989 B(  1-C ,  2-C ) :   0.9497 B(  1-C ,  7-H ) :   1.0036 
B(  1-C ,  8-H ) :   0.9830 B(  2-C ,  3-C ) :   0.9758 B(  2-C ,  9-H ) :   0.9930 
B(  2-C , 10-H ) :   0.9887 B(  3-C ,  4-C ) :   0.9793 B(  3-C , 11-H ) :   0.9882 
B(  3-C , 12-H ) :   0.9952 B(  4-C , 13-H ) :   0.9921 B(  4-C , 14-H ) :   0.9845 
B( 15-C , 16-C ) :   0.9810 B( 15-C , 19-C ) :   0.9725 B( 15-C , 20-H ) :   0.9859 
B( 15-C , 21-H ) :   0.9997 B( 16-C , 17-C ) :   0.9760 B( 16-C , 22-H ) :   0.9959 
B( 16-C , 23-H ) :   0.9952 B( 17-C , 18-C ) :   0.9578 B( 17-C , 24-H ) :   0.9973 
B( 17-C , 25-H ) :   0.9994 B( 18-C , 19-C ) :   0.9710 B( 18-C , 26-H ) :   0.9832 
B( 18-C , 27-H ) :   1.0075 B( 19-C , 28-H ) :   1.0074 B( 19-C , 29-H ) :   0.9941 
B( 30-C , 31-C ) :   0.9827 B( 30-C , 34-C ) :   0.9864 B( 30-C , 35-H ) :   0.9976 
B( 30-C , 36-H ) :   0.9932 B( 31-C , 32-C ) :   0.9423 B( 31-C , 37-H ) :   0.9903 
B( 31-C , 38-H ) :   0.9986 B( 32-C , 33-C ) :   0.9569 B( 32-C , 39-H ) :   0.9958 
B( 32-C , 40-H ) :   0.9909 B( 33-C , 34-C ) :   0.9721 B( 33-C , 41-H ) :   0.9870 
B( 33-C , 42-H ) :   0.9997 B( 34-C , 43-H ) :   0.9877 B( 34-C , 44-H ) :   0.9938 
B( 45-C , 46-C ) :   0.9661 B( 45-C , 49-C ) :   0.9799 B( 45-C , 50-H ) :   1.0042 
B( 45-C , 51-H ) :   0.9916 B( 46-C , 47-C ) :   0.9717 B( 46-C , 52-H ) :   0.9900 
B( 46-C , 53-H ) :   0.9984 B( 47-C , 48-C ) :   0.9760 B( 47-C , 54-H ) :   0.9863 
B( 47-C , 55-H ) :   0.9966 B( 48-C , 49-C ) :   0.9579 B( 48-C , 56-H ) :   0.9918 
B( 48-C , 57-H ) :   0.9980 B( 49-C , 58-H ) :   0.9985 B( 49-C , 59-H ) :   0.9827 
B( 60-C , 61-C ) :   0.9480 B( 60-C , 64-C ) :   0.9612 B( 60-C , 65-H ) :   1.0031 
B( 60-C , 66-H ) :   0.9889 B( 61-C , 62-C ) :   0.9654 B( 61-C , 67-H ) :   0.9879 
B( 61-C , 68-H ) :   1.0068 B( 62-C , 63-C ) :   0.9681 B( 62-C , 69-H ) :   0.9857 
B( 62-C , 70-H ) :   0.9855 B( 63-C , 64-C ) :   0.9765 B( 63-C , 71-H ) :   0.9845 
B( 63-C , 72-H ) :   0.9939 B( 64-C , 73-H ) :   0.9908 B( 64-C , 74-H ) :   0.9887 
B( 75-C , 76-C ) :   0.9585 B( 75-C , 79-C ) :   0.9926 B( 75-C , 80-H ) :   0.9857 
B( 75-C , 81-H ) :   1.0061 B( 76-C , 77-C ) :   0.9852 B( 76-C , 82-H ) :   1.0012 
B( 76-C , 83-H ) :   0.9900 B( 77-C , 78-C ) :   0.9621 B( 77-C , 84-H ) :   0.9892 
B( 77-C , 85-H ) :   0.9881 B( 78-C , 79-C ) :   0.9675 B( 78-C , 86-H ) :   0.9858 
B( 78-C , 87-H ) :   0.9988 B( 79-C , 88-H ) :   1.0061 B( 79-C , 89-H ) :   0.9747 


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

Total SCF time: 0 days 0 hours 4 min 16 sec 

Total time                  ....     256.618 sec
Sum of individual times     ....     252.601 sec  ( 98.4%)

Fock matrix formation       ....     238.268 sec  ( 92.8%)
  Split-RI-J                ....      22.072 sec  (  9.3% of F)
  Chain of spheres X        ....     215.299 sec  ( 90.4% of F)
Diagonalization             ....       2.118 sec  (  0.8%)
Density matrix formation    ....       0.323 sec  (  0.1%)
Population analysis         ....       0.526 sec  (  0.2%)
Initial guess               ....       2.109 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.834 sec  (  0.7%)
SOSCF solution              ....       1.943 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 306.6 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 (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.903 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 (    1.779 sec)
  Aux angular momentum 1               ... done (    2.744 sec)
  Aux angular momentum 2               ... done (    2.962 sec)
  Aux angular momentum 3               ... done (    1.888 sec)
  Aux angular momentum 4               ... done (    0.788 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.467 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.784 sec

IA-Transformation
Memory available                       ... 4223 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     6.910 sec

  Phase 2 completed in     8.354 sec
RI-Integral transformation completed in    18.830 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 =  1271.312 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.077853442 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                  ...    23987
Total number of batches                      ...      414
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4098.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6136e-01 (   9.8 sec)
     CP-SCF ITERATION   1:   3.4255e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.6267e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.4958e-03 (  10.1 sec)
     CP-SCF ITERATION   4:   4.3708e-04 (  10.1 sec)
     CP-SCF ITERATION   5:   9.1917e-05 (  10.0 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                  ...   400258
Total number of batches                      ...     6299
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4447
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 :   -0.220487
   1 C :   -0.132356
   2 C :   -0.207335
   3 C :   -0.150581
   4 C :   -0.119014
   5 H :    0.095639
   6 H :    0.084702
   7 H :    0.044715
   8 H :    0.090579
   9 H :    0.096984
  10 H :    0.097439
  11 H :    0.087837
  12 H :    0.074442
  13 H :    0.085653
  14 H :    0.083429
  15 C :   -0.119859
  16 C :   -0.144165
  17 C :   -0.234938
  18 C :   -0.042689
  19 C :   -0.174183
  20 H :    0.089340
  21 H :    0.013803
  22 H :    0.095757
  23 H :    0.083685
  24 H :    0.067404
  25 H :    0.103752
  26 H :    0.079713
  27 H :    0.015560
  28 H :    0.054071
  29 H :    0.102966
  30 C :   -0.143805
  31 C :   -0.140077
  32 C :   -0.233390
  33 C :   -0.194331
  34 C :   -0.134623
  35 H :    0.082301
  36 H :    0.080675
  37 H :    0.088312
  38 H :    0.075086
  39 H :    0.075312
  40 H :    0.095717
  41 H :    0.106588
  42 H :    0.080528
  43 H :    0.084254
  44 H :    0.084001
  45 C :   -0.148249
  46 C :   -0.182334
  47 C :   -0.121872
  48 C :   -0.181871
  49 C :   -0.153745
  50 H :    0.026967
  51 H :    0.087008
  52 H :    0.083036
  53 H :    0.084364
  54 H :    0.098767
  55 H :    0.067781
  56 H :    0.084793
  57 H :    0.087471
  58 H :    0.086579
  59 H :    0.077129
  60 C :   -0.129699
  61 C :   -0.185706
  62 C :   -0.117594
  63 C :   -0.165981
  64 C :   -0.232463
  65 H :    0.074724
  66 H :    0.084911
  67 H :    0.088996
  68 H :    0.055114
  69 H :    0.080515
  70 H :    0.070054
  71 H :    0.103378
  72 H :    0.091771
  73 H :    0.090109
  74 H :    0.094442
  75 C :   -0.154083
  76 C :   -0.181872
  77 C :   -0.204579
  78 C :   -0.121636
  79 C :   -0.197602
  80 H :    0.101581
  81 H :    0.077625
  82 H :    0.086382
  83 H :    0.090636
  84 H :    0.098355
  85 H :    0.093519
  86 H :    0.041300
  87 H :    0.069202
  88 H :    0.087614
  89 H :    0.106754
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245444
   1 C :   -0.234304
   2 C :   -0.245659
   3 C :   -0.250184
   4 C :   -0.257162
   5 H :    0.120435
   6 H :    0.120828
   7 H :    0.111085
   8 H :    0.130962
   9 H :    0.118604
  10 H :    0.119818
  11 H :    0.115007
  12 H :    0.126207
  13 H :    0.134739
  14 H :    0.124954
  15 C :   -0.235006
  16 C :   -0.229793
  17 C :   -0.235823
  18 C :   -0.230755
  19 C :   -0.239203
  20 H :    0.125562
  21 H :    0.112512
  22 H :    0.116369
  23 H :    0.123526
  24 H :    0.114711
  25 H :    0.114134
  26 H :    0.125524
  27 H :    0.108236
  28 H :    0.116411
  29 H :    0.123559
  30 C :   -0.239096
  31 C :   -0.227850
  32 C :   -0.246518
  33 C :   -0.229828
  34 C :   -0.250819
  35 H :    0.115683
  36 H :    0.123339
  37 H :    0.116224
  38 H :    0.115638
  39 H :    0.117779
  40 H :    0.112999
  41 H :    0.112852
  42 H :    0.126510
  43 H :    0.123339
  44 H :    0.127471
  45 C :   -0.234206
  46 C :   -0.229792
  47 C :   -0.244905
  48 C :   -0.242194
  49 C :   -0.233832
  50 H :    0.107624
  51 H :    0.115870
  52 H :    0.122517
  53 H :    0.109848
  54 H :    0.114975
  55 H :    0.123836
  56 H :    0.126753
  57 H :    0.115665
  58 H :    0.119448
  59 H :    0.130701
  60 C :   -0.262807
  61 C :   -0.263039
  62 C :   -0.258460
  63 C :   -0.231374
  64 C :   -0.227751
  65 H :    0.130827
  66 H :    0.119977
  67 H :    0.121068
  68 H :    0.127906
  69 H :    0.134520
  70 H :    0.121481
  71 H :    0.128316
  72 H :    0.124197
  73 H :    0.115033
  74 H :    0.115398
  75 C :   -0.240934
  76 C :   -0.257013
  77 C :   -0.229671
  78 C :   -0.243729
  79 C :   -0.247127
  80 H :    0.112472
  81 H :    0.126350
  82 H :    0.120042
  83 H :    0.122822
  84 H :    0.119376
  85 H :    0.124694
  86 H :    0.117376
  87 H :    0.122206
  88 H :    0.129175
  89 H :    0.128787

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769731  s :     2.769731
      pz      :     0.999646  p :     3.001414
      px      :     0.994850
      py      :     1.006918
      dz2     :     0.116845  d :     0.427920
      dxz     :     0.073603
      dyz     :     0.036540
      dx2y2   :     0.117806
      dxy     :     0.083126
      f0      :     0.005879  f :     0.046379
      f+1     :     0.005867
      f-1     :     0.004547
      f+2     :     0.006956
      f-2     :     0.008158
      f+3     :     0.007151
      f-3     :     0.007822
  1 C s       :     2.781477  s :     2.781477
      pz      :     1.001878  p :     3.005787
      px      :     0.997662
      py      :     1.006246
      dz2     :     0.062237  d :     0.402282
      dxz     :     0.100789
      dyz     :     0.085107
      dx2y2   :     0.069844
      dxy     :     0.084304
      f0      :     0.006339  f :     0.044758
      f+1     :     0.006951
      f-1     :     0.005602
      f+2     :     0.006163
      f-2     :     0.007014
      f+3     :     0.007036
      f-3     :     0.005653
  2 C s       :     2.778826  s :     2.778826
      pz      :     1.004270  p :     3.001448
      px      :     0.990115
      py      :     1.007063
      dz2     :     0.077029  d :     0.420848
      dxz     :     0.107348
      dyz     :     0.060352
      dx2y2   :     0.093110
      dxy     :     0.083009
      f0      :     0.005091  f :     0.044537
      f+1     :     0.007393
      f-1     :     0.005312
      f+2     :     0.007539
      f-2     :     0.005759
      f+3     :     0.006760
      f-3     :     0.006683
  3 C s       :     2.746478  s :     2.746478
      pz      :     1.006182  p :     3.003488
      px      :     0.984730
      py      :     1.012575
      dz2     :     0.084031  d :     0.450300
      dxz     :     0.095689
      dyz     :     0.104394
      dx2y2   :     0.079554
      dxy     :     0.086632
      f0      :     0.009029  f :     0.049918
      f+1     :     0.007813
      f-1     :     0.006365
      f+2     :     0.009094
      f-2     :     0.005712
      f+3     :     0.006234
      f-3     :     0.005672
  4 C s       :     2.760083  s :     2.760083
      pz      :     1.003211  p :     2.998062
      px      :     0.993865
      py      :     1.000986
      dz2     :     0.094093  d :     0.447871
      dxz     :     0.079559
      dyz     :     0.115645
      dx2y2   :     0.073905
      dxy     :     0.084670
      f0      :     0.009040  f :     0.051145
      f+1     :     0.009384
      f-1     :     0.006283
      f+2     :     0.008610
      f-2     :     0.006205
      f+3     :     0.004546
      f-3     :     0.007077
  5 H s       :     0.814842  s :     0.814842
      pz      :     0.015157  p :     0.064723
      px      :     0.014218
      py      :     0.035348
  6 H s       :     0.814192  s :     0.814192
      pz      :     0.036325  p :     0.064980
      px      :     0.014038
      py      :     0.014618
  7 H s       :     0.814203  s :     0.814203
      pz      :     0.028236  p :     0.074712
      px      :     0.024841
      py      :     0.021636
  8 H s       :     0.812436  s :     0.812436
      pz      :     0.017027  p :     0.056603
      px      :     0.014465
      py      :     0.025110
  9 H s       :     0.817919  s :     0.817919
      pz      :     0.016375  p :     0.063477
      px      :     0.016097
      py      :     0.031005
 10 H s       :     0.817423  s :     0.817423
      pz      :     0.028780  p :     0.062759
      px      :     0.019383
      py      :     0.014596
 11 H s       :     0.811676  s :     0.811676
      pz      :     0.019291  p :     0.073317
      px      :     0.022479
      py      :     0.031547
 12 H s       :     0.805718  s :     0.805718
      pz      :     0.025559  p :     0.068075
      px      :     0.015738
      py      :     0.026777
 13 H s       :     0.798373  s :     0.798373
      pz      :     0.023768  p :     0.066888
      px      :     0.012872
      py      :     0.030248
 14 H s       :     0.810645  s :     0.810645
      pz      :     0.015756  p :     0.064402
      px      :     0.028893
      py      :     0.019753
 15 C s       :     2.780587  s :     2.780587
      pz      :     1.000005  p :     3.001480
      px      :     1.004532
      py      :     0.996943
      dz2     :     0.099116  d :     0.408505
      dxz     :     0.039111
      dyz     :     0.093177
      dx2y2   :     0.101506
      dxy     :     0.075595
      f0      :     0.004646  f :     0.044434
      f+1     :     0.005619
      f-1     :     0.007306
      f+2     :     0.004944
      f-2     :     0.009011
      f+3     :     0.006639
      f-3     :     0.006269
 16 C s       :     2.771423  s :     2.771423
      pz      :     1.003408  p :     3.002011
      px      :     1.006228
      py      :     0.992375
      dz2     :     0.085622  d :     0.411579
      dxz     :     0.084947
      dyz     :     0.075699
      dx2y2   :     0.058073
      dxy     :     0.107238
      f0      :     0.005162  f :     0.044780
      f+1     :     0.006923
      f-1     :     0.007561
      f+2     :     0.006310
      f-2     :     0.005888
      f+3     :     0.006113
      f-3     :     0.006822
 17 C s       :     2.755759  s :     2.755759
      pz      :     1.007580  p :     3.012674
      px      :     1.010779
      py      :     0.994316
      dz2     :     0.072367  d :     0.420915
      dxz     :     0.067555
      dyz     :     0.109821
      dx2y2   :     0.113657
      dxy     :     0.057516
      f0      :     0.006551  f :     0.046474
      f+1     :     0.006212
      f-1     :     0.006707
      f+2     :     0.007339
      f-2     :     0.006342
      f+3     :     0.007946
      f-3     :     0.005377
 18 C s       :     2.750024  s :     2.750024
      pz      :     0.997799  p :     3.005275
      px      :     1.011404
      py      :     0.996071
      dz2     :     0.089522  d :     0.427030
      dxz     :     0.086661
      dyz     :     0.085172
      dx2y2   :     0.068310
      dxy     :     0.097366
      f0      :     0.005396  f :     0.048426
      f+1     :     0.007281
      f-1     :     0.008485
      f+2     :     0.007934
      f-2     :     0.005772
      f+3     :     0.004230
      f-3     :     0.009328
 19 C s       :     2.761171  s :     2.761171
      pz      :     1.004354  p :     3.001339
      px      :     1.007789
      py      :     0.989197
      dz2     :     0.085337  d :     0.429193
      dxz     :     0.082346
      dyz     :     0.100616
      dx2y2   :     0.058824
      dxy     :     0.102072
      f0      :     0.009406  f :     0.047499
      f+1     :     0.004253
      f-1     :     0.006666
      f+2     :     0.008827
      f-2     :     0.006995
      f+3     :     0.005810
      f-3     :     0.005542
 20 H s       :     0.813712  s :     0.813712
      pz      :     0.031298  p :     0.060726
      px      :     0.014292
      py      :     0.015136
 21 H s       :     0.818496  s :     0.818496
      pz      :     0.014585  p :     0.068992
      px      :     0.038849
      py      :     0.015557
 22 H s       :     0.814654  s :     0.814654
      pz      :     0.015447  p :     0.068977
      px      :     0.026182
      py      :     0.027348
 23 H s       :     0.810481  s :     0.810481
      pz      :     0.029928  p :     0.065992
      px      :     0.020034
      py      :     0.016030
 24 H s       :     0.815379  s :     0.815379
      pz      :     0.024845  p :     0.069910
      px      :     0.016505
      py      :     0.028560
 25 H s       :     0.812325  s :     0.812325
      pz      :     0.018267  p :     0.073540
      px      :     0.038098
      py      :     0.017175
 26 H s       :     0.811952  s :     0.811952
      pz      :     0.029918  p :     0.062525
      px      :     0.018857
      py      :     0.013749
 27 H s       :     0.810425  s :     0.810425
      pz      :     0.019973  p :     0.081338
      px      :     0.034402
      py      :     0.026964
 28 H s       :     0.813283  s :     0.813283
      pz      :     0.019333  p :     0.070306
      px      :     0.031691
      py      :     0.019282
 29 H s       :     0.812309  s :     0.812309
      pz      :     0.016065  p :     0.064132
      px      :     0.020579
      py      :     0.027488
 30 C s       :     2.760410  s :     2.760410
      pz      :     0.995672  p :     3.003721
      px      :     1.004139
      py      :     1.003911
      dz2     :     0.091925  d :     0.427048
      dxz     :     0.100956
      dyz     :     0.087880
      dx2y2   :     0.056117
      dxy     :     0.090171
      f0      :     0.010452  f :     0.047918
      f+1     :     0.007243
      f-1     :     0.004102
      f+2     :     0.007957
      f-2     :     0.008024
      f+3     :     0.005344
      f-3     :     0.004795
 31 C s       :     2.777192  s :     2.777192
      pz      :     0.996071  p :     3.007285
      px      :     0.994707
      py      :     1.016507
      dz2     :     0.087132  d :     0.399973
      dxz     :     0.077559
      dyz     :     0.073680
      dx2y2   :     0.073315
      dxy     :     0.088286
      f0      :     0.005091  f :     0.043400
      f+1     :     0.006710
      f-1     :     0.006755
      f+2     :     0.008022
      f-2     :     0.004389
      f+3     :     0.007988
      f-3     :     0.004445
 32 C s       :     2.793076  s :     2.793076
      pz      :     0.989099  p :     3.017845
      px      :     1.007128
      py      :     1.021619
      dz2     :     0.087692  d :     0.394610
      dxz     :     0.101922
      dyz     :     0.055763
      dx2y2   :     0.083359
      dxy     :     0.065874
      f0      :     0.005739  f :     0.040987
      f+1     :     0.007550
      f-1     :     0.006285
      f+2     :     0.004317
      f-2     :     0.006134
      f+3     :     0.004401
      f-3     :     0.006560
 33 C s       :     2.796598  s :     2.796598
      pz      :     0.980566  p :     3.001874
      px      :     1.003565
      py      :     1.017743
      dz2     :     0.083014  d :     0.390950
      dxz     :     0.065763
      dyz     :     0.093134
      dx2y2   :     0.074739
      dxy     :     0.074299
      f0      :     0.005461  f :     0.040406
      f+1     :     0.008167
      f-1     :     0.004850
      f+2     :     0.007757
      f-2     :     0.004043
      f+3     :     0.004378
      f-3     :     0.005751
 34 C s       :     2.770078  s :     2.770078
      pz      :     1.001289  p :     3.000806
      px      :     0.994860
      py      :     1.004657
      dz2     :     0.103190  d :     0.431643
      dxz     :     0.098737
      dyz     :     0.047115
      dx2y2   :     0.102108
      dxy     :     0.080492
      f0      :     0.005162  f :     0.048292
      f+1     :     0.008702
      f-1     :     0.006138
      f+2     :     0.005054
      f-2     :     0.009599
      f+3     :     0.006830
      f-3     :     0.006807
 35 H s       :     0.811906  s :     0.811906
      pz      :     0.020030  p :     0.072411
      px      :     0.028349
      py      :     0.024031
 36 H s       :     0.810482  s :     0.810482
      pz      :     0.018032  p :     0.066179
      px      :     0.017454
      py      :     0.030693
 37 H s       :     0.816886  s :     0.816886
      pz      :     0.031444  p :     0.066890
      px      :     0.014390
      py      :     0.021056
 38 H s       :     0.814056  s :     0.814056
      pz      :     0.015888  p :     0.070306
      px      :     0.020988
      py      :     0.033430
 39 H s       :     0.818832  s :     0.818832
      pz      :     0.025948  p :     0.063388
      px      :     0.020717
      py      :     0.016724
 40 H s       :     0.819684  s :     0.819684
      pz      :     0.014383  p :     0.067316
      px      :     0.015789
      py      :     0.037144
 41 H s       :     0.818100  s :     0.818100
      pz      :     0.014885  p :     0.069048
      px      :     0.034438
      py      :     0.019726
 42 H s       :     0.814298  s :     0.814298
      pz      :     0.021892  p :     0.059192
      px      :     0.012582
      py      :     0.024718
 43 H s       :     0.812153  s :     0.812153
      pz      :     0.013618  p :     0.064508
      px      :     0.015060
      py      :     0.035831
 44 H s       :     0.810838  s :     0.810838
      pz      :     0.030465  p :     0.061691
      px      :     0.015640
      py      :     0.015586
 45 C s       :     2.753676  s :     2.753676
      pz      :     1.015325  p :     3.016349
      px      :     1.004918
      py      :     0.996106
      dz2     :     0.058698  d :     0.418290
      dxz     :     0.104989
      dyz     :     0.083443
      dx2y2   :     0.101921
      dxy     :     0.069239
      f0      :     0.005795  f :     0.045892
      f+1     :     0.007906
      f-1     :     0.005047
      f+2     :     0.007799
      f-2     :     0.004998
      f+3     :     0.006068
      f-3     :     0.008279
 46 C s       :     2.758366  s :     2.758366
      pz      :     1.005928  p :     2.997751
      px      :     1.000684
      py      :     0.991139
      dz2     :     0.106370  d :     0.425541
      dxz     :     0.036131
      dyz     :     0.092714
      dx2y2   :     0.108897
      dxy     :     0.081429
      f0      :     0.005865  f :     0.048133
      f+1     :     0.004426
      f-1     :     0.007133
      f+2     :     0.005574
      f-2     :     0.009539
      f+3     :     0.006745
      f-3     :     0.008851
 47 C s       :     2.747299  s :     2.747299
      pz      :     1.001378  p :     3.010084
      px      :     1.005639
      py      :     1.003067
      dz2     :     0.080321  d :     0.436058
      dxz     :     0.085397
      dyz     :     0.080377
      dx2y2   :     0.081157
      dxy     :     0.108806
      f0      :     0.005545  f :     0.051464
      f+1     :     0.009010
      f-1     :     0.005354
      f+2     :     0.005684
      f-2     :     0.008324
      f+3     :     0.008975
      f-3     :     0.008572
 48 C s       :     2.768644  s :     2.768644
      pz      :     1.002873  p :     2.997615
      px      :     1.008382
      py      :     0.986360
      dz2     :     0.074330  d :     0.428762
      dxz     :     0.071569
      dyz     :     0.099406
      dx2y2   :     0.107787
      dxy     :     0.075671
      f0      :     0.005107  f :     0.047174
      f+1     :     0.004880
      f-1     :     0.009170
      f+2     :     0.007820
      f-2     :     0.004814
      f+3     :     0.008996
      f-3     :     0.006387
 49 C s       :     2.784001  s :     2.784001
      pz      :     1.015044  p :     2.998736
      px      :     0.993750
      py      :     0.989942
      dz2     :     0.105500  d :     0.406105
      dxz     :     0.049858
      dyz     :     0.056005
      dx2y2   :     0.090433
      dxy     :     0.104309
      f0      :     0.006423  f :     0.044990
      f+1     :     0.005144
      f-1     :     0.003566
      f+2     :     0.008722
      f-2     :     0.005333
      f+3     :     0.007548
      f-3     :     0.008254
 50 H s       :     0.814440  s :     0.814440
      pz      :     0.025176  p :     0.077936
      px      :     0.017908
      py      :     0.034851
 51 H s       :     0.811109  s :     0.811109
      pz      :     0.027479  p :     0.073021
      px      :     0.027227
      py      :     0.018315
 52 H s       :     0.812266  s :     0.812266
      pz      :     0.014557  p :     0.065217
      px      :     0.034676
      py      :     0.015985
 53 H s       :     0.816640  s :     0.816640
      pz      :     0.037291  p :     0.073512
      px      :     0.017773
      py      :     0.018448
 54 H s       :     0.813514  s :     0.813514
      pz      :     0.019969  p :     0.071510
      px      :     0.022945
      py      :     0.028595
 55 H s       :     0.807157  s :     0.807157
      pz      :     0.032970  p :     0.069006
      px      :     0.019222
      py      :     0.016813
 56 H s       :     0.812888  s :     0.812888
      pz      :     0.029921  p :     0.060359
      px      :     0.012584
      py      :     0.017854
 57 H s       :     0.813880  s :     0.813880
      pz      :     0.020435  p :     0.070454
      px      :     0.033934
      py      :     0.016086
 58 H s       :     0.812307  s :     0.812307
      pz      :     0.037317  p :     0.068244
      px      :     0.015704
      py      :     0.015223
 59 H s       :     0.813788  s :     0.813788
      pz      :     0.011643  p :     0.055510
      px      :     0.026241
      py      :     0.017626
 60 C s       :     2.759426  s :     2.759426
      pz      :     1.016130  p :     3.001634
      px      :     0.986704
      py      :     0.998800
      dz2     :     0.091232  d :     0.450062
      dxz     :     0.120418
      dyz     :     0.064650
      dx2y2   :     0.108069
      dxy     :     0.065693
      f0      :     0.008576  f :     0.051685
      f+1     :     0.007347
      f-1     :     0.006912
      f+2     :     0.006321
      f-2     :     0.009844
      f+3     :     0.004372
      f-3     :     0.008311
 61 C s       :     2.765042  s :     2.765042
      pz      :     1.014245  p :     2.992763
      px      :     0.980321
      py      :     0.998198
      dz2     :     0.098465  d :     0.453353
      dxz     :     0.060944
      dyz     :     0.117391
      dx2y2   :     0.091098
      dxy     :     0.085456
      f0      :     0.008687  f :     0.051881
      f+1     :     0.008159
      f-1     :     0.006878
      f+2     :     0.007049
      f-2     :     0.007498
      f+3     :     0.005095
      f-3     :     0.008515
 62 C s       :     2.771541  s :     2.771541
      pz      :     1.008673  p :     3.009298
      px      :     1.001896
      py      :     0.998729
      dz2     :     0.096203  d :     0.429074
      dxz     :     0.084038
      dyz     :     0.043221
      dx2y2   :     0.096766
      dxy     :     0.108845
      f0      :     0.004852  f :     0.048547
      f+1     :     0.008265
      f-1     :     0.004390
      f+2     :     0.005856
      f-2     :     0.009181
      f+3     :     0.009155
      f-3     :     0.006847
 63 C s       :     2.793259  s :     2.793259
      pz      :     0.993220  p :     3.000624
      px      :     1.010544
      py      :     0.996860
      dz2     :     0.057874  d :     0.393894
      dxz     :     0.103346
      dyz     :     0.093780
      dx2y2   :     0.072489
      dxy     :     0.066406
      f0      :     0.006325  f :     0.043597
      f+1     :     0.007741
      f-1     :     0.004983
      f+2     :     0.006418
      f-2     :     0.006528
      f+3     :     0.005758
      f-3     :     0.005843
 64 C s       :     2.790030  s :     2.790030
      pz      :     1.000724  p :     3.008013
      px      :     1.005616
      py      :     1.001674
      dz2     :     0.102230  d :     0.388407
      dxz     :     0.060270
      dyz     :     0.057779
      dx2y2   :     0.067986
      dxy     :     0.100142
      f0      :     0.005033  f :     0.041300
      f+1     :     0.005219
      f-1     :     0.005974
      f+2     :     0.007758
      f-2     :     0.004527
      f+3     :     0.008265
      f-3     :     0.004524
 65 H s       :     0.804312  s :     0.804312
      pz      :     0.023557  p :     0.064862
      px      :     0.024203
      py      :     0.017101
 66 H s       :     0.812619  s :     0.812619
      pz      :     0.015986  p :     0.067405
      px      :     0.014693
      py      :     0.036726
 67 H s       :     0.814503  s :     0.814503
      pz      :     0.025666  p :     0.064429
      px      :     0.013975
      py      :     0.024788
 68 H s       :     0.812881  s :     0.812881
      pz      :     0.013572  p :     0.059213
      px      :     0.030140
      py      :     0.015501
 69 H s       :     0.801540  s :     0.801540
      pz      :     0.032681  p :     0.063941
      px      :     0.017133
      py      :     0.014127
 70 H s       :     0.813410  s :     0.813410
      pz      :     0.014886  p :     0.065109
      px      :     0.017450
      py      :     0.032772
 71 H s       :     0.811517  s :     0.811517
      pz      :     0.022542  p :     0.060168
      px      :     0.023484
      py      :     0.014142
 72 H s       :     0.809310  s :     0.809310
      pz      :     0.023090  p :     0.066493
      px      :     0.014345
      py      :     0.029059
 73 H s       :     0.818502  s :     0.818502
      pz      :     0.014558  p :     0.066465
      px      :     0.021462
      py      :     0.030445
 74 H s       :     0.817660  s :     0.817660
      pz      :     0.036238  p :     0.066942
      px      :     0.014425
      py      :     0.016279
 75 C s       :     2.769538  s :     2.769538
      pz      :     0.988858  p :     3.000742
      px      :     1.021131
      py      :     0.990754
      dz2     :     0.106221  d :     0.424414
      dxz     :     0.068622
      dyz     :     0.102435
      dx2y2   :     0.039005
      dxy     :     0.108131
      f0      :     0.006517  f :     0.046240
      f+1     :     0.006941
      f-1     :     0.010089
      f+2     :     0.006880
      f-2     :     0.006834
      f+3     :     0.002671
      f-3     :     0.006309
 76 C s       :     2.756712  s :     2.756712
      pz      :     0.988131  p :     3.004863
      px      :     1.014874
      py      :     1.001859
      dz2     :     0.090121  d :     0.445967
      dxz     :     0.080386
      dyz     :     0.099448
      dx2y2   :     0.106524
      dxy     :     0.069488
      f0      :     0.005508  f :     0.049471
      f+1     :     0.004762
      f-1     :     0.011784
      f+2     :     0.006738
      f-2     :     0.006580
      f+3     :     0.009541
      f-3     :     0.004557
 77 C s       :     2.770882  s :     2.770882
      pz      :     0.979034  p :     3.008484
      px      :     1.018618
      py      :     1.010832
      dz2     :     0.110665  d :     0.404826
      dxz     :     0.059516
      dyz     :     0.085835
      dx2y2   :     0.055425
      dxy     :     0.093385
      f0      :     0.006580  f :     0.045479
      f+1     :     0.005900
      f-1     :     0.010810
      f+2     :     0.007631
      f-2     :     0.004837
      f+3     :     0.004228
      f-3     :     0.005493
 78 C s       :     2.777794  s :     2.777794
      pz      :     0.978842  p :     3.010114
      px      :     1.024194
      py      :     1.007079
      dz2     :     0.080265  d :     0.411786
      dxz     :     0.067242
      dyz     :     0.110341
      dx2y2   :     0.092414
      dxy     :     0.061524
      f0      :     0.008306  f :     0.044035
      f+1     :     0.005185
      f-1     :     0.006727
      f+2     :     0.005345
      f-2     :     0.005522
      f+3     :     0.007298
      f-3     :     0.005651
 79 C s       :     2.786672  s :     2.786672
      pz      :     0.987858  p :     2.991498
      px      :     1.004669
      py      :     0.998971
      dz2     :     0.087657  d :     0.423006
      dxz     :     0.066185
      dyz     :     0.108491
      dx2y2   :     0.093327
      dxy     :     0.067346
      f0      :     0.009769  f :     0.045951
      f+1     :     0.005998
      f-1     :     0.007450
      f+2     :     0.004504
      f-2     :     0.005534
      f+3     :     0.007335
      f-3     :     0.005360
 80 H s       :     0.818625  s :     0.818625
      pz      :     0.016387  p :     0.068903
      px      :     0.029356
      py      :     0.023161
 81 H s       :     0.809650  s :     0.809650
      pz      :     0.014899  p :     0.063999
      px      :     0.029305
      py      :     0.019796
 82 H s       :     0.811651  s :     0.811651
      pz      :     0.017693  p :     0.068306
      px      :     0.035538
      py      :     0.015076
 83 H s       :     0.812798  s :     0.812798
      pz      :     0.029358  p :     0.064380
      px      :     0.021250
      py      :     0.013772
 84 H s       :     0.811996  s :     0.811996
      pz      :     0.015916  p :     0.068628
      px      :     0.026230
      py      :     0.026481
 85 H s       :     0.808035  s :     0.808035
      pz      :     0.016915  p :     0.067271
      px      :     0.034021
      py      :     0.016335
 86 H s       :     0.813027  s :     0.813027
      pz      :     0.027392  p :     0.069598
      px      :     0.021304
      py      :     0.020902
 87 H s       :     0.808253  s :     0.808253
      pz      :     0.016740  p :     0.069542
      px      :     0.036015
      py      :     0.016786
 88 H s       :     0.809594  s :     0.809594
      pz      :     0.013343  p :     0.061232
      px      :     0.034896
      py      :     0.012992
 89 H s       :     0.815084  s :     0.815084
      pz      :     0.020318  p :     0.056129
      px      :     0.017610
      py      :     0.018201


                      *****************************
                      * 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      6.2205     6.0000    -0.2205     4.0233     3.6979     0.3254
  1 C      6.1324     6.0000    -0.1324     3.9511     3.6241     0.3270
  2 C      6.2073     6.0000    -0.2073     3.9880     3.6571     0.3310
  3 C      6.1506     6.0000    -0.1506     4.0321     3.7231     0.3089
  4 C      6.1190     6.0000    -0.1190     3.9906     3.6720     0.3186
  5 H      0.9044     1.0000     0.0956     0.9793     0.9281     0.0511
  6 H      0.9153     1.0000     0.0847     0.9860     0.9337     0.0523
  7 H      0.9553     1.0000     0.0447     1.0088     0.9546     0.0541
  8 H      0.9094     1.0000     0.0906     0.9846     0.9305     0.0542
  9 H      0.9030     1.0000     0.0970     0.9769     0.9236     0.0532
 10 H      0.9026     1.0000     0.0974     0.9805     0.9290     0.0516
 11 H      0.9122     1.0000     0.0878     0.9902     0.9419     0.0483
 12 H      0.9256     1.0000     0.0744     0.9893     0.9385     0.0508
 13 H      0.9143     1.0000     0.0857     0.9679     0.9149     0.0530
 14 H      0.9166     1.0000     0.0834     0.9871     0.9364     0.0507
 15 C      6.1199     6.0000    -0.1199     3.9800     3.6556     0.3244
 16 C      6.1442     6.0000    -0.1442     4.0191     3.6987     0.3204
 17 C      6.2349     6.0000    -0.2349     4.0446     3.7233     0.3212
 18 C      6.0427     6.0000    -0.0427     3.9673     3.6557     0.3116
 19 C      6.1742     6.0000    -0.1742     4.0560     3.7344     0.3216
 20 H      0.9107     1.0000     0.0893     0.9842     0.9307     0.0535
 21 H      0.9862     1.0000     0.0138     1.0147     0.9547     0.0600
 22 H      0.9042     1.0000     0.0958     0.9832     0.9328     0.0503
 23 H      0.9163     1.0000     0.0837     0.9899     0.9379     0.0520
 24 H      0.9326     1.0000     0.0674     0.9893     0.9357     0.0536
 25 H      0.8962     1.0000     0.1038     0.9750     0.9264     0.0486
 26 H      0.9203     1.0000     0.0797     0.9864     0.9324     0.0541
 27 H      0.9844     1.0000     0.0156     1.0337     0.9824     0.0513
 28 H      0.9459     1.0000     0.0541     1.0066     0.9538     0.0528
 29 H      0.8970     1.0000     0.1030     0.9768     0.9262     0.0506
 30 C      6.1438     6.0000    -0.1438     4.0404     3.7295     0.3109
 31 C      6.1401     6.0000    -0.1401     3.9805     3.6591     0.3214
 32 C      6.2334     6.0000    -0.2334     3.9674     3.6333     0.3341
 33 C      6.1943     6.0000    -0.1943     4.0022     3.6724     0.3298
 34 C      6.1346     6.0000    -0.1346     4.0074     3.6928     0.3146
 35 H      0.9177     1.0000     0.0823     0.9869     0.9380     0.0489
 36 H      0.9193     1.0000     0.0807     0.9881     0.9371     0.0510
 37 H      0.9117     1.0000     0.0883     0.9861     0.9352     0.0510
 38 H      0.9249     1.0000     0.0751     0.9965     0.9460     0.0504
 39 H      0.9247     1.0000     0.0753     0.9893     0.9348     0.0546
 40 H      0.9043     1.0000     0.0957     0.9774     0.9255     0.0519
 41 H      0.8934     1.0000     0.1066     0.9826     0.9320     0.0505
 42 H      0.9195     1.0000     0.0805     0.9830     0.9272     0.0557
 43 H      0.9157     1.0000     0.0843     0.9863     0.9350     0.0513
 44 H      0.9160     1.0000     0.0840     0.9857     0.9337     0.0520
 45 C      6.1482     6.0000    -0.1482     4.0058     3.6885     0.3173
 46 C      6.1823     6.0000    -0.1823     4.0126     3.6945     0.3181
 47 C      6.1219     6.0000    -0.1219     4.0050     3.6959     0.3091
 48 C      6.1819     6.0000    -0.1819     4.0098     3.6862     0.3236
 49 C      6.1537     6.0000    -0.1537     3.9980     3.6696     0.3283
 50 H      0.9730     1.0000     0.0270     1.0251     0.9727     0.0524
 51 H      0.9130     1.0000     0.0870     0.9873     0.9382     0.0491
 52 H      0.9170     1.0000     0.0830     0.9897     0.9384     0.0513
 53 H      0.9156     1.0000     0.0844     0.9833     0.9343     0.0490
 54 H      0.9012     1.0000     0.0988     0.9818     0.9350     0.0468
 55 H      0.9322     1.0000     0.0678     0.9884     0.9374     0.0510
 56 H      0.9152     1.0000     0.0848     0.9826     0.9293     0.0533
 57 H      0.9125     1.0000     0.0875     0.9885     0.9379     0.0506
 58 H      0.9134     1.0000     0.0866     0.9864     0.9358     0.0506
 59 H      0.9229     1.0000     0.0771     0.9928     0.9364     0.0564
 60 C      6.1297     6.0000    -0.1297     3.9439     3.6307     0.3132
 61 C      6.1857     6.0000    -0.1857     3.9981     3.6760     0.3221
 62 C      6.1176     6.0000    -0.1176     3.9566     3.6336     0.3230
 63 C      6.1660     6.0000    -0.1660     4.0108     3.6819     0.3289
 64 C      6.2325     6.0000    -0.2325     4.0171     3.6865     0.3306
 65 H      0.9253     1.0000     0.0747     0.9859     0.9331     0.0529
 66 H      0.9151     1.0000     0.0849     0.9860     0.9360     0.0501
 67 H      0.9110     1.0000     0.0890     0.9824     0.9310     0.0514
 68 H      0.9449     1.0000     0.0551     0.9988     0.9424     0.0564
 69 H      0.9195     1.0000     0.0805     0.9876     0.9348     0.0529
 70 H      0.9299     1.0000     0.0701     0.9973     0.9415     0.0558
 71 H      0.8966     1.0000     0.1034     0.9797     0.9279     0.0518
 72 H      0.9082     1.0000     0.0918     0.9907     0.9391     0.0516
 73 H      0.9099     1.0000     0.0901     0.9875     0.9360     0.0516
 74 H      0.9056     1.0000     0.0944     0.9837     0.9326     0.0511
 75 C      6.1541     6.0000    -0.1541     4.0050     3.6858     0.3191
 76 C      6.1819     6.0000    -0.1819     4.0022     3.6834     0.3188
 77 C      6.2046     6.0000    -0.2046     4.0326     3.7110     0.3216
 78 C      6.1216     6.0000    -0.1216     3.9429     3.6121     0.3308
 79 C      6.1976     6.0000    -0.1976     4.0538     3.7231     0.3307
 80 H      0.8984     1.0000     0.1016     0.9802     0.9309     0.0493
 81 H      0.9224     1.0000     0.0776     0.9873     0.9342     0.0532
 82 H      0.9136     1.0000     0.0864     0.9817     0.9307     0.0509
 83 H      0.9094     1.0000     0.0906     0.9844     0.9333     0.0510
 84 H      0.9016     1.0000     0.0984     0.9808     0.9301     0.0507
 85 H      0.9065     1.0000     0.0935     0.9857     0.9358     0.0500
 86 H      0.9587     1.0000     0.0413     0.9969     0.9404     0.0565
 87 H      0.9308     1.0000     0.0692     0.9837     0.9307     0.0530
 88 H      0.9124     1.0000     0.0876     0.9794     0.9257     0.0538
 89 H      0.8932     1.0000     0.1068     0.9831     0.9298     0.0533

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9016 B(  0-C ,  4-C ) :   0.9088 B(  0-C ,  5-H ) :   0.9505 
B(  0-C ,  6-H ) :   0.9570 B(  1-C ,  2-C ) :   0.8847 B(  1-C ,  7-H ) :   0.9622 
B(  1-C ,  8-H ) :   0.9392 B(  2-C ,  3-C ) :   0.9138 B(  2-C ,  9-H ) :   0.9500 
B(  2-C , 10-H ) :   0.9473 B(  3-C ,  4-C ) :   0.9187 B(  3-C , 11-H ) :   0.9509 
B(  3-C , 12-H ) :   0.9558 B(  4-C , 13-H ) :   0.9493 B(  4-C , 14-H ) :   0.9447 
B( 15-C , 16-C ) :   0.9144 B( 15-C , 19-C ) :   0.9086 B( 15-C , 20-H ) :   0.9426 
B( 15-C , 21-H ) :   0.9554 B( 16-C , 17-C ) :   0.9139 B( 16-C , 22-H ) :   0.9556 
B( 16-C , 23-H ) :   0.9537 B( 17-C , 18-C ) :   0.8949 B( 17-C , 24-H ) :   0.9555 
B( 17-C , 25-H ) :   0.9601 B( 18-C , 19-C ) :   0.9092 B( 18-C , 26-H ) :   0.9407 
B( 18-C , 27-H ) :   0.9686 B( 19-C , 28-H ) :   0.9658 B( 19-C , 29-H ) :   0.9533 
B( 30-C , 31-C ) :   0.9171 B( 30-C , 34-C ) :   0.9263 B( 30-C , 35-H ) :   0.9592 
B( 30-C , 36-H ) :   0.9531 B( 31-C , 32-C ) :   0.8796 B( 31-C , 37-H ) :   0.9498 
B( 31-C , 38-H ) :   0.9584 B( 32-C , 33-C ) :   0.8908 B( 32-C , 39-H ) :   0.9525 
B( 32-C , 40-H ) :   0.9492 B( 33-C , 34-C ) :   0.9084 B( 33-C , 41-H ) :   0.9469 
B( 33-C , 42-H ) :   0.9547 B( 34-C , 43-H ) :   0.9473 B( 34-C , 44-H ) :   0.9523 
B( 45-C , 46-C ) :   0.9018 B( 45-C , 49-C ) :   0.9168 B( 45-C , 50-H ) :   0.9644 
B( 45-C , 51-H ) :   0.9527 B( 46-C , 47-C ) :   0.9099 B( 46-C , 52-H ) :   0.9496 
B( 46-C , 53-H ) :   0.9597 B( 47-C , 48-C ) :   0.9151 B( 47-C , 54-H ) :   0.9495 
B( 47-C , 55-H ) :   0.9563 B( 48-C , 49-C ) :   0.8927 B( 48-C , 56-H ) :   0.9491 
B( 48-C , 57-H ) :   0.9575 B( 49-C , 58-H ) :   0.9577 B( 49-C , 59-H ) :   0.9377 
B( 60-C , 61-C ) :   0.8879 B( 60-C , 64-C ) :   0.8984 B( 60-C , 65-H ) :   0.9610 
B( 60-C , 66-H ) :   0.9498 B( 61-C , 62-C ) :   0.9027 B( 61-C , 67-H ) :   0.9473 
B( 61-C , 68-H ) :   0.9618 B( 62-C , 63-C ) :   0.9051 B( 62-C , 69-H ) :   0.9435 
B( 62-C , 70-H ) :   0.9434 B( 63-C , 64-C ) :   0.9083 B( 63-C , 71-H ) :   0.9428 
B( 63-C , 72-H ) :   0.9524 B( 64-C , 73-H ) :   0.9501 B( 64-C , 74-H ) :   0.9480 
B( 75-C , 76-C ) :   0.8959 B( 75-C , 79-C ) :   0.9285 B( 75-C , 80-H ) :   0.9470 
B( 75-C , 81-H ) :   0.9632 B( 76-C , 77-C ) :   0.9246 B( 76-C , 82-H ) :   0.9606 
B( 76-C , 83-H ) :   0.9496 B( 77-C , 78-C ) :   0.8944 B( 77-C , 84-H ) :   0.9488 
B( 77-C , 85-H ) :   0.9483 B( 78-C , 79-C ) :   0.9042 B( 78-C , 86-H ) :   0.9433 
B( 78-C , 87-H ) :   0.9566 B( 79-C , 88-H ) :   0.9625 B( 79-C , 89-H ) :   0.9321 



                *******************************************
                * 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 :   -0.252717
   1 C :   -0.191941
   2 C :   -0.251327
   3 C :   -0.192760
   4 C :   -0.181556
   5 H :    0.116570
   6 H :    0.112103
   7 H :    0.074068
   8 H :    0.110874
   9 H :    0.121375
  10 H :    0.116480
  11 H :    0.112339
  12 H :    0.100427
  13 H :    0.114838
  14 H :    0.103335
  15 C :   -0.176641
  16 C :   -0.192788
  17 C :   -0.275616
  18 C :   -0.126980
  19 C :   -0.220985
  20 H :    0.114858
  21 H :    0.041764
  22 H :    0.120089
  23 H :    0.110353
  24 H :    0.096061
  25 H :    0.127556
  26 H :    0.105831
  27 H :    0.053082
  28 H :    0.086107
  29 H :    0.124436
  30 C :   -0.197640
  31 C :   -0.204997
  32 C :   -0.278785
  33 C :   -0.238081
  34 C :   -0.194794
  35 H :    0.108299
  36 H :    0.107403
  37 H :    0.113795
  38 H :    0.107294
  39 H :    0.105201
  40 H :    0.122324
  41 H :    0.129007
  42 H :    0.107270
  43 H :    0.109408
  44 H :    0.109404
  45 C :   -0.218959
  46 C :   -0.226073
  47 C :   -0.183939
  48 C :   -0.226722
  49 C :   -0.207348
  50 H :    0.068623
  51 H :    0.114646
  52 H :    0.108732
  53 H :    0.111285
  54 H :    0.118721
  55 H :    0.098848
  56 H :    0.106884
  57 H :    0.114840
  58 H :    0.112287
  59 H :    0.108291
  60 C :   -0.179121
  61 C :   -0.232797
  62 C :   -0.181795
  63 C :   -0.208992
  64 C :   -0.273173
  65 H :    0.101131
  66 H :    0.108251
  67 H :    0.113702
  68 H :    0.086515
  69 H :    0.103154
  70 H :    0.095680
  71 H :    0.120183
  72 H :    0.117057
  73 H :    0.113865
  74 H :    0.118852
  75 C :   -0.209400
  76 C :   -0.236993
  77 C :   -0.236608
  78 C :   -0.194846
  79 C :   -0.238221
  80 H :    0.123231
  81 H :    0.107138
  82 H :    0.113917
  83 H :    0.114947
  84 H :    0.121331
  85 H :    0.116561
  86 H :    0.076139
  87 H :    0.095568
  88 H :    0.114068
  89 H :    0.126199
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.264973
   1 C :   -0.254460
   2 C :   -0.265546
   3 C :   -0.269109
   4 C :   -0.276432
   5 H :    0.130267
   6 H :    0.131217
   7 H :    0.118400
   8 H :    0.142262
   9 H :    0.128451
  10 H :    0.130071
  11 H :    0.123935
  12 H :    0.135653
  13 H :    0.142966
  14 H :    0.134909
  15 C :   -0.254001
  16 C :   -0.248609
  17 C :   -0.253960
  18 C :   -0.248876
  19 C :   -0.257749
  20 H :    0.136762
  21 H :    0.121164
  22 H :    0.125472
  23 H :    0.133891
  24 H :    0.124035
  25 H :    0.122584
  26 H :    0.135259
  27 H :    0.116258
  28 H :    0.126177
  29 H :    0.133638
  30 C :   -0.257860
  31 C :   -0.246721
  32 C :   -0.266045
  33 C :   -0.249506
  34 C :   -0.270569
  35 H :    0.124229
  36 H :    0.133318
  37 H :    0.125616
  38 H :    0.125029
  39 H :    0.128024
  40 H :    0.122149
  41 H :    0.121670
  42 H :    0.138053
  43 H :    0.133205
  44 H :    0.137673
  45 C :   -0.252773
  46 C :   -0.248419
  47 C :   -0.263424
  48 C :   -0.261763
  49 C :   -0.253337
  50 H :    0.116376
  51 H :    0.124817
  52 H :    0.132970
  53 H :    0.117975
  54 H :    0.123267
  55 H :    0.133352
  56 H :    0.137938
  57 H :    0.124040
  58 H :    0.128747
  59 H :    0.141937
  60 C :   -0.281970
  61 C :   -0.283139
  62 C :   -0.278729
  63 C :   -0.250774
  64 C :   -0.246905
  65 H :    0.140737
  66 H :    0.129403
  67 H :    0.130663
  68 H :    0.138768
  69 H :    0.145101
  70 H :    0.129884
  71 H :    0.137955
  72 H :    0.133403
  73 H :    0.124882
  74 H :    0.124964
  75 C :   -0.260471
  76 C :   -0.276606
  77 C :   -0.248709
  78 C :   -0.262585
  79 C :   -0.266454
  80 H :    0.121340
  81 H :    0.137103
  82 H :    0.129133
  83 H :    0.133335
  84 H :    0.128294
  85 H :    0.133876
  86 H :    0.126220
  87 H :    0.131841
  88 H :    0.139502
  89 H :    0.140315

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775610  s :     2.775610
      pz      :     1.011625  p :     3.024909
      px      :     0.996037
      py      :     1.017247
      dz2     :     0.111714  d :     0.418373
      dxz     :     0.073570
      dyz     :     0.035921
      dx2y2   :     0.114917
      dxy     :     0.082252
      f0      :     0.005592  f :     0.046081
      f+1     :     0.005948
      f-1     :     0.004462
      f+2     :     0.007002
      f-2     :     0.008177
      f+3     :     0.007161
      f-3     :     0.007740
  1 C s       :     2.788097  s :     2.788097
      pz      :     1.008743  p :     3.029734
      px      :     1.003959
      py      :     1.017031
      dz2     :     0.063093  d :     0.392110
      dxz     :     0.097689
      dyz     :     0.080218
      dx2y2   :     0.068353
      dxy     :     0.082758
      f0      :     0.006333  f :     0.044519
      f+1     :     0.006979
      f-1     :     0.005574
      f+2     :     0.006079
      f-2     :     0.006886
      f+3     :     0.007018
      f-3     :     0.005650
  2 C s       :     2.785079  s :     2.785079
      pz      :     1.013785  p :     3.024920
      px      :     0.993200
      py      :     1.017936
      dz2     :     0.075525  d :     0.411276
      dxz     :     0.105510
      dyz     :     0.057276
      dx2y2   :     0.089832
      dxy     :     0.083134
      f0      :     0.005121  f :     0.044270
      f+1     :     0.007249
      f-1     :     0.005283
      f+2     :     0.007483
      f-2     :     0.005685
      f+3     :     0.006634
      f-3     :     0.006815
  3 C s       :     2.751968  s :     2.751968
      pz      :     1.012580  p :     3.026531
      px      :     0.988674
      py      :     1.025277
      dz2     :     0.081979  d :     0.440964
      dxz     :     0.095624
      dyz     :     0.101005
      dx2y2   :     0.076467
      dxy     :     0.085889
      f0      :     0.009159  f :     0.049646
      f+1     :     0.007771
      f-1     :     0.006210
      f+2     :     0.009098
      f-2     :     0.005640
      f+3     :     0.006067
      f-3     :     0.005701
  4 C s       :     2.766169  s :     2.766169
      pz      :     1.008054  p :     3.020986
      px      :     1.002058
      py      :     1.010874
      dz2     :     0.092744  d :     0.438341
      dxz     :     0.078920
      dyz     :     0.112551
      dx2y2   :     0.073179
      dxy     :     0.080947
      f0      :     0.009026  f :     0.050935
      f+1     :     0.009417
      f-1     :     0.006191
      f+2     :     0.008630
      f-2     :     0.006158
      f+3     :     0.004575
      f-3     :     0.006938
  5 H s       :     0.803653  s :     0.803653
      pz      :     0.015807  p :     0.066080
      px      :     0.014850
      py      :     0.035423
  6 H s       :     0.802386  s :     0.802386
      pz      :     0.036466  p :     0.066397
      px      :     0.014674
      py      :     0.015257
  7 H s       :     0.805529  s :     0.805529
      pz      :     0.028454  p :     0.076071
      px      :     0.025374
      py      :     0.022242
  8 H s       :     0.799977  s :     0.799977
      pz      :     0.017342  p :     0.057761
      px      :     0.015056
      py      :     0.025363
  9 H s       :     0.806773  s :     0.806773
      pz      :     0.016966  p :     0.064776
      px      :     0.016580
      py      :     0.031229
 10 H s       :     0.805871  s :     0.805871
      pz      :     0.029061  p :     0.064058
      px      :     0.019807
      py      :     0.015190
 11 H s       :     0.801164  s :     0.801164
      pz      :     0.019958  p :     0.074901
      px      :     0.023012
      py      :     0.031931
 12 H s       :     0.794762  s :     0.794762
      pz      :     0.026000  p :     0.069586
      px      :     0.016388
      py      :     0.027198
 13 H s       :     0.788871  s :     0.788871
      pz      :     0.024103  p :     0.068163
      px      :     0.013567
      py      :     0.030494
 14 H s       :     0.799197  s :     0.799197
      pz      :     0.016337  p :     0.065895
      px      :     0.029313
      py      :     0.020245
 15 C s       :     2.787158  s :     2.787158
      pz      :     1.010758  p :     3.024203
      px      :     1.014273
      py      :     0.999171
      dz2     :     0.096194  d :     0.398489
      dxz     :     0.038425
      dyz     :     0.090632
      dx2y2   :     0.098748
      dxy     :     0.074490
      f0      :     0.004608  f :     0.044151
      f+1     :     0.005487
      f-1     :     0.007273
      f+2     :     0.004936
      f-2     :     0.009044
      f+3     :     0.006458
      f-3     :     0.006344
 16 C s       :     2.777372  s :     2.777372
      pz      :     1.010766  p :     3.025080
      px      :     1.013933
      py      :     1.000381
      dz2     :     0.084755  d :     0.401680
      dxz     :     0.080353
      dyz     :     0.075093
      dx2y2   :     0.058388
      dxy     :     0.103091
      f0      :     0.005241  f :     0.044476
      f+1     :     0.006730
      f-1     :     0.007512
      f+2     :     0.006288
      f-2     :     0.005857
      f+3     :     0.006006
      f-3     :     0.006842
 17 C s       :     2.761633  s :     2.761633
      pz      :     1.015694  p :     3.034934
      px      :     1.020074
      py      :     0.999166
      dz2     :     0.072803  d :     0.411204
      dxz     :     0.064872
      dyz     :     0.105971
      dx2y2   :     0.110014
      dxy     :     0.057544
      f0      :     0.006566  f :     0.046189
      f+1     :     0.006163
      f-1     :     0.006712
      f+2     :     0.007173
      f-2     :     0.006305
      f+3     :     0.007862
      f-3     :     0.005408
 18 C s       :     2.756000  s :     2.756000
      pz      :     1.005798  p :     3.027202
      px      :     1.020542
      py      :     1.000862
      dz2     :     0.088192  d :     0.417562
      dxz     :     0.083254
      dyz     :     0.083996
      dx2y2   :     0.068311
      dxy     :     0.093808
      f0      :     0.005421  f :     0.048112
      f+1     :     0.007079
      f-1     :     0.008532
      f+2     :     0.007953
      f-2     :     0.005688
      f+3     :     0.004235
      f-3     :     0.009205
 19 C s       :     2.767050  s :     2.767050
      pz      :     1.009195  p :     3.023970
      px      :     1.018241
      py      :     0.996535
      dz2     :     0.085889  d :     0.419543
      dxz     :     0.079695
      dyz     :     0.097199
      dx2y2   :     0.058418
      dxy     :     0.098341
      f0      :     0.009375  f :     0.047185
      f+1     :     0.004273
      f-1     :     0.006655
      f+2     :     0.008842
      f-2     :     0.006810
      f+3     :     0.005754
      f-3     :     0.005477
 20 H s       :     0.801194  s :     0.801194
      pz      :     0.031529  p :     0.062044
      px      :     0.014851
      py      :     0.015663
 21 H s       :     0.808505  s :     0.808505
      pz      :     0.015301  p :     0.070330
      px      :     0.038745
      py      :     0.016285
 22 H s       :     0.804249  s :     0.804249
      pz      :     0.016103  p :     0.070279
      px      :     0.026506
      py      :     0.027670
 23 H s       :     0.798746  s :     0.798746
      pz      :     0.030145  p :     0.067362
      px      :     0.020535
      py      :     0.016682
 24 H s       :     0.804526  s :     0.804526
      pz      :     0.025364  p :     0.071439
      px      :     0.017167
      py      :     0.028908
 25 H s       :     0.802450  s :     0.802450
      pz      :     0.018988  p :     0.074966
      px      :     0.038178
      py      :     0.017800
 26 H s       :     0.800861  s :     0.800861
      pz      :     0.030102  p :     0.063880
      px      :     0.019409
      py      :     0.014369
 27 H s       :     0.800787  s :     0.800787
      pz      :     0.020870  p :     0.082955
      px      :     0.034610
      py      :     0.027475
 28 H s       :     0.802032  s :     0.802032
      pz      :     0.019938  p :     0.071791
      px      :     0.031933
      py      :     0.019920
 29 H s       :     0.800883  s :     0.800883
      pz      :     0.016691  p :     0.065478
      px      :     0.021081
      py      :     0.027706
 30 C s       :     2.765805  s :     2.765805
      pz      :     0.999714  p :     3.027191
      px      :     1.012344
      py      :     1.015133
      dz2     :     0.092107  d :     0.417216
      dxz     :     0.097625
      dyz     :     0.085068
      dx2y2   :     0.055225
      dxy     :     0.087192
      f0      :     0.010394  f :     0.047648
      f+1     :     0.007262
      f-1     :     0.004123
      f+2     :     0.007936
      f-2     :     0.007907
      f+3     :     0.005273
      f-3     :     0.004753
 31 C s       :     2.783181  s :     2.783181
      pz      :     1.004013  p :     3.030690
      px      :     0.998963
      py      :     1.027713
      dz2     :     0.084833  d :     0.389728
      dxz     :     0.077070
      dyz     :     0.070128
      dx2y2   :     0.071309
      dxy     :     0.086387
      f0      :     0.005146  f :     0.043122
      f+1     :     0.006680
      f-1     :     0.006546
      f+2     :     0.008030
      f-2     :     0.004391
      f+3     :     0.007817
      f-3     :     0.004512
 32 C s       :     2.799448  s :     2.799448
      pz      :     0.994896  p :     3.041765
      px      :     1.012417
      py      :     1.034451
      dz2     :     0.085167  d :     0.384135
      dxz     :     0.099763
      dyz     :     0.054301
      dx2y2   :     0.079607
      dxy     :     0.065298
      f0      :     0.005757  f :     0.040698
      f+1     :     0.007544
      f-1     :     0.006164
      f+2     :     0.004337
      f-2     :     0.006046
      f+3     :     0.004372
      f-3     :     0.006478
 33 C s       :     2.802846  s :     2.802846
      pz      :     0.987143  p :     3.025714
      px      :     1.008558
      py      :     1.030012
      dz2     :     0.080324  d :     0.380801
      dxz     :     0.066514
      dyz     :     0.089124
      dx2y2   :     0.073603
      dxy     :     0.071236
      f0      :     0.005468  f :     0.040145
      f+1     :     0.008185
      f-1     :     0.004725
      f+2     :     0.007653
      f-2     :     0.004096
      f+3     :     0.004422
      f-3     :     0.005597
 34 C s       :     2.775570  s :     2.775570
      pz      :     1.010189  p :     3.025860
      px      :     0.998330
      py      :     1.017341
      dz2     :     0.100498  d :     0.421101
      dxz     :     0.095773
      dyz     :     0.046204
      dx2y2   :     0.099220
      dxy     :     0.079405
      f0      :     0.005176  f :     0.048038
      f+1     :     0.008620
      f-1     :     0.005972
      f+2     :     0.005077
      f-2     :     0.009648
      f+3     :     0.006894
      f-3     :     0.006650
 35 H s       :     0.801970  s :     0.801970
      pz      :     0.020593  p :     0.073801
      px      :     0.028748
      py      :     0.024460
 36 H s       :     0.799151  s :     0.799151
      pz      :     0.018536  p :     0.067530
      px      :     0.018112
      py      :     0.030882
 37 H s       :     0.806227  s :     0.806227
      pz      :     0.031621  p :     0.068157
      px      :     0.015046
      py      :     0.021491
 38 H s       :     0.803347  s :     0.803347
      pz      :     0.016572  p :     0.071624
      px      :     0.021506
      py      :     0.033546
 39 H s       :     0.807386  s :     0.807386
      pz      :     0.026151  p :     0.064590
      px      :     0.021166
      py      :     0.017272
 40 H s       :     0.809331  s :     0.809331
      pz      :     0.015036  p :     0.068520
      px      :     0.016391
      py      :     0.037093
 41 H s       :     0.808235  s :     0.808235
      pz      :     0.015467  p :     0.070095
      px      :     0.034351
      py      :     0.020277
 42 H s       :     0.801548  s :     0.801548
      pz      :     0.022205  p :     0.060400
      px      :     0.013138
      py      :     0.025057
 43 H s       :     0.801074  s :     0.801074
      pz      :     0.014272  p :     0.065721
      px      :     0.015605
      py      :     0.035845
 44 H s       :     0.799417  s :     0.799417
      pz      :     0.030618  p :     0.062910
      px      :     0.016183
      py      :     0.016109
 45 C s       :     2.759544  s :     2.759544
      pz      :     1.024546  p :     3.038998
      px      :     1.011059
      py      :     1.003393
      dz2     :     0.059481  d :     0.408676
      dxz     :     0.101228
      dyz     :     0.079672
      dx2y2   :     0.098533
      dxy     :     0.069763
      f0      :     0.005746  f :     0.045556
      f+1     :     0.007841
      f-1     :     0.005069
      f+2     :     0.007547
      f-2     :     0.005031
      f+3     :     0.006064
      f-3     :     0.008257
 46 C s       :     2.764067  s :     2.764067
      pz      :     1.015487  p :     3.020214
      px      :     1.011839
      py      :     0.992888
      dz2     :     0.103017  d :     0.416271
      dxz     :     0.035746
      dyz     :     0.090924
      dx2y2   :     0.106423
      dxy     :     0.080161
      f0      :     0.005714  f :     0.047868
      f+1     :     0.004396
      f-1     :     0.007078
      f+2     :     0.005553
      f-2     :     0.009597
      f+3     :     0.006635
      f-3     :     0.008895
 47 C s       :     2.752684  s :     2.752684
      pz      :     1.011838  p :     3.033143
      px      :     1.011881
      py      :     1.009425
      dz2     :     0.078743  d :     0.426366
      dxz     :     0.081622
      dyz     :     0.078880
      dx2y2   :     0.081262
      dxy     :     0.105858
      f0      :     0.005474  f :     0.051231
      f+1     :     0.008930
      f-1     :     0.005322
      f+2     :     0.005678
      f-2     :     0.008243
      f+3     :     0.008890
      f-3     :     0.008693
 48 C s       :     2.774633  s :     2.774633
      pz      :     1.013488  p :     3.021123
      px      :     1.015605
      py      :     0.992030
      dz2     :     0.073207  d :     0.419156
      dxz     :     0.068488
      dyz     :     0.096769
      dx2y2   :     0.104415
      dxy     :     0.076278
      f0      :     0.005052  f :     0.046850
      f+1     :     0.004960
      f-1     :     0.008982
      f+2     :     0.007655
      f-2     :     0.004841
      f+3     :     0.009037
      f-3     :     0.006323
 49 C s       :     2.790526  s :     2.790526
      pz      :     1.026858  p :     3.022101
      px      :     1.000854
      py      :     0.994389
      dz2     :     0.100771  d :     0.395950
      dxz     :     0.048673
      dyz     :     0.055953
      dx2y2   :     0.088231
      dxy     :     0.102322
      f0      :     0.006141  f :     0.044759
      f+1     :     0.005161
      f-1     :     0.003624
      f+2     :     0.008770
      f-2     :     0.005282
      f+3     :     0.007649
      f-3     :     0.008132
 50 H s       :     0.804087  s :     0.804087
      pz      :     0.025758  p :     0.079537
      px      :     0.018693
      py      :     0.035086
 51 H s       :     0.800604  s :     0.800604
      pz      :     0.027968  p :     0.074580
      px      :     0.027628
      py      :     0.018984
 52 H s       :     0.800377  s :     0.800377
      pz      :     0.015207  p :     0.066653
      px      :     0.034932
      py      :     0.016514
 53 H s       :     0.807049  s :     0.807049
      pz      :     0.037363  p :     0.074976
      px      :     0.018507
      py      :     0.019106
 54 H s       :     0.803781  s :     0.803781
      pz      :     0.020587  p :     0.072953
      px      :     0.023412
      py      :     0.028954
 55 H s       :     0.796166  s :     0.796166
      pz      :     0.033132  p :     0.070482
      px      :     0.019836
      py      :     0.017514
 56 H s       :     0.800351  s :     0.800351
      pz      :     0.030086  p :     0.061711
      px      :     0.013232
      py      :     0.018393
 57 H s       :     0.804114  s :     0.804114
      pz      :     0.021033  p :     0.071845
      px      :     0.034042
      py      :     0.016771
 58 H s       :     0.801713  s :     0.801713
      pz      :     0.037296  p :     0.069540
      px      :     0.016329
      py      :     0.015914
 59 H s       :     0.801572  s :     0.801572
      pz      :     0.012175  p :     0.056492
      px      :     0.026294
      py      :     0.018023
 60 C s       :     2.764877  s :     2.764877
      pz      :     1.023341  p :     3.025450
      px      :     0.992806
      py      :     1.009304
      dz2     :     0.090091  d :     0.440262
      dxz     :     0.117584
      dyz     :     0.062974
      dx2y2   :     0.104089
      dxy     :     0.065524
      f0      :     0.008588  f :     0.051381
      f+1     :     0.007344
      f-1     :     0.006807
      f+2     :     0.006266
      f-2     :     0.009816
      f+3     :     0.004417
      f-3     :     0.008143
 61 C s       :     2.770998  s :     2.770998
      pz      :     1.022293  p :     3.016575
      px      :     0.990155
      py      :     1.004127
      dz2     :     0.096725  d :     0.443953
      dxz     :     0.061297
      dyz     :     0.113858
      dx2y2   :     0.090040
      dxy     :     0.082034
      f0      :     0.008763  f :     0.051613
      f+1     :     0.008136
      f-1     :     0.006684
      f+2     :     0.006980
      f-2     :     0.007545
      f+3     :     0.005083
      f-3     :     0.008423
 62 C s       :     2.778015  s :     2.778015
      pz      :     1.020723  p :     3.033194
      px      :     1.005449
      py      :     1.007022
      dz2     :     0.092128  d :     0.419274
      dxz     :     0.081727
      dyz     :     0.043469
      dx2y2   :     0.096124
      dxy     :     0.105826
      f0      :     0.004728  f :     0.048246
      f+1     :     0.008159
      f-1     :     0.004348
      f+2     :     0.005811
      f-2     :     0.009255
      f+3     :     0.009037
      f-3     :     0.006908
 63 C s       :     2.799840  s :     2.799840
      pz      :     1.000033  p :     3.024276
      px      :     1.018089
      py      :     1.006154
      dz2     :     0.059237  d :     0.383309
      dxz     :     0.099504
      dyz     :     0.088564
      dx2y2   :     0.070418
      dxy     :     0.065586
      f0      :     0.006240  f :     0.043349
      f+1     :     0.007782
      f-1     :     0.004978
      f+2     :     0.006237
      f-2     :     0.006508
      f+3     :     0.005791
      f-3     :     0.005814
 64 C s       :     2.796290  s :     2.796290
      pz      :     1.010089  p :     3.031117
      px      :     1.010573
      py      :     1.010455
      dz2     :     0.098351  d :     0.378439
      dxz     :     0.060366
      dyz     :     0.055527
      dx2y2   :     0.067042
      dxy     :     0.097154
      f0      :     0.004932  f :     0.041059
      f+1     :     0.005203
      f-1     :     0.005860
      f+2     :     0.007824
      f-2     :     0.004531
      f+3     :     0.008128
      f-3     :     0.004580
 65 H s       :     0.793043  s :     0.793043
      pz      :     0.024089  p :     0.066220
      px      :     0.024547
      py      :     0.017584
 66 H s       :     0.801744  s :     0.801744
      pz      :     0.016631  p :     0.068853
      px      :     0.015413
      py      :     0.036810
 67 H s       :     0.803616  s :     0.803616
      pz      :     0.026089  p :     0.065721
      px      :     0.014631
      py      :     0.025001
 68 H s       :     0.800611  s :     0.800611
      pz      :     0.014158  p :     0.060621
      px      :     0.030403
      py      :     0.016059
 69 H s       :     0.789642  s :     0.789642
      pz      :     0.032917  p :     0.065257
      px      :     0.017624
      py      :     0.014716
 70 H s       :     0.803805  s :     0.803805
      pz      :     0.015614  p :     0.066311
      px      :     0.017925
      py      :     0.032771
 71 H s       :     0.800889  s :     0.800889
      pz      :     0.022652  p :     0.061156
      px      :     0.023844
      py      :     0.014660
 72 H s       :     0.799059  s :     0.799059
      pz      :     0.023264  p :     0.067537
      px      :     0.015075
      py      :     0.029198
 73 H s       :     0.807400  s :     0.807400
      pz      :     0.015180  p :     0.067718
      px      :     0.021916
      py      :     0.030622
 74 H s       :     0.806902  s :     0.806902
      pz      :     0.036219  p :     0.068134
      px      :     0.015044
      py      :     0.016870
 75 C s       :     2.775395  s :     2.775395
      pz      :     0.990426  p :     3.024328
      px      :     1.036520
      py      :     0.997381
      dz2     :     0.103173  d :     0.414797
      dxz     :     0.069647
      dyz     :     0.100538
      dx2y2   :     0.037552
      dxy     :     0.103887
      f0      :     0.006403  f :     0.045952
      f+1     :     0.006928
      f-1     :     0.010171
      f+2     :     0.006841
      f-2     :     0.006829
      f+3     :     0.002716
      f-3     :     0.006064
 76 C s       :     2.762235  s :     2.762235
      pz      :     0.996486  p :     3.028935
      px      :     1.029224
      py      :     1.003224
      dz2     :     0.088951  d :     0.436272
      dxz     :     0.077098
      dyz     :     0.097235
      dx2y2   :     0.102115
      dxy     :     0.070874
      f0      :     0.005405  f :     0.049165
      f+1     :     0.004601
      f-1     :     0.011920
      f+2     :     0.006518
      f-2     :     0.006719
      f+3     :     0.009414
      f-3     :     0.004587
 77 C s       :     2.776973  s :     2.776973
      pz      :     0.983303  p :     3.032093
      px      :     1.031471
      py      :     1.017319
      dz2     :     0.107025  d :     0.394408
      dxz     :     0.059947
      dyz     :     0.084074
      dx2y2   :     0.053461
      dxy     :     0.089901
      f0      :     0.006517  f :     0.045235
      f+1     :     0.005898
      f-1     :     0.010836
      f+2     :     0.007634
      f-2     :     0.004847
      f+3     :     0.004179
      f-3     :     0.005323
 78 C s       :     2.784775  s :     2.784775
      pz      :     0.982350  p :     3.031946
      px      :     1.038230
      py      :     1.011367
      dz2     :     0.077740  d :     0.402171
      dxz     :     0.066196
      dyz     :     0.109124
      dx2y2   :     0.087724
      dxy     :     0.061387
      f0      :     0.008352  f :     0.043693
      f+1     :     0.005182
      f-1     :     0.006603
      f+2     :     0.005291
      f-2     :     0.005449
      f+3     :     0.007208
      f-3     :     0.005608
 79 C s       :     2.793066  s :     2.793066
      pz      :     0.994306  p :     3.015129
      px      :     1.019590
      py      :     1.001233
      dz2     :     0.084756  d :     0.412563
      dxz     :     0.065243
      dyz     :     0.106526
      dx2y2   :     0.088930
      dxy     :     0.067108
      f0      :     0.009785  f :     0.045696
      f+1     :     0.006055
      f-1     :     0.007358
      f+2     :     0.004496
      f-2     :     0.005443
      f+3     :     0.007258
      f-3     :     0.005300
 80 H s       :     0.808470  s :     0.808470
      pz      :     0.016961  p :     0.070190
      px      :     0.029697
      py      :     0.023532
 81 H s       :     0.797434  s :     0.797434
      pz      :     0.015564  p :     0.065464
      px      :     0.029482
      py      :     0.020418
 82 H s       :     0.801128  s :     0.801128
      pz      :     0.018310  p :     0.069739
      px      :     0.035638
      py      :     0.015791
 83 H s       :     0.800820  s :     0.800820
      pz      :     0.029680  p :     0.065845
      px      :     0.021721
      py      :     0.014444
 84 H s       :     0.801931  s :     0.801931
      pz      :     0.016419  p :     0.069776
      px      :     0.026475
      py      :     0.026882
 85 H s       :     0.797597  s :     0.797597
      pz      :     0.017496  p :     0.068527
      px      :     0.034024
      py      :     0.017008
 86 H s       :     0.802885  s :     0.802885
      pz      :     0.027645  p :     0.070895
      px      :     0.021817
      py      :     0.021433
 87 H s       :     0.796986  s :     0.796986
      pz      :     0.017444  p :     0.071174
      px      :     0.036218
      py      :     0.017511
 88 H s       :     0.798078  s :     0.798078
      pz      :     0.013977  p :     0.062420
      px      :     0.034873
      py      :     0.013570
 89 H s       :     0.802489  s :     0.802489
      pz      :     0.020678  p :     0.057196
      px      :     0.017947
      py      :     0.018572


                      *****************************
                      * 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      6.2527     6.0000    -0.2527     3.9876     3.6666     0.3210
  1 C      6.1919     6.0000    -0.1919     3.9617     3.6396     0.3222
  2 C      6.2513     6.0000    -0.2513     3.9813     3.6548     0.3265
  3 C      6.1928     6.0000    -0.1928     3.9998     3.6949     0.3049
  4 C      6.1816     6.0000    -0.1816     3.9857     3.6713     0.3144
  5 H      0.8834     1.0000     0.1166     0.9716     0.9214     0.0502
  6 H      0.8879     1.0000     0.1121     0.9793     0.9283     0.0510
  7 H      0.9259     1.0000     0.0741     1.0040     0.9512     0.0528
  8 H      0.8891     1.0000     0.1109     0.9774     0.9242     0.0533
  9 H      0.8786     1.0000     0.1214     0.9723     0.9203     0.0520
 10 H      0.8835     1.0000     0.1165     0.9728     0.9222     0.0506
 11 H      0.8877     1.0000     0.1123     0.9821     0.9349     0.0471
 12 H      0.8996     1.0000     0.1004     0.9794     0.9297     0.0498
 13 H      0.8852     1.0000     0.1148     0.9671     0.9155     0.0516
 14 H      0.8967     1.0000     0.1033     0.9794     0.9297     0.0497
 15 C      6.1766     6.0000    -0.1766     3.9717     3.6518     0.3199
 16 C      6.1928     6.0000    -0.1928     4.0022     3.6860     0.3162
 17 C      6.2756     6.0000    -0.2756     4.0138     3.6969     0.3169
 18 C      6.1270     6.0000    -0.1270     3.9698     3.6621     0.3077
 19 C      6.2210     6.0000    -0.2210     4.0237     3.7064     0.3174
 20 H      0.8851     1.0000     0.1149     0.9742     0.9218     0.0524
 21 H      0.9582     1.0000     0.0418     1.0160     0.9576     0.0584
 22 H      0.8799     1.0000     0.1201     0.9769     0.9277     0.0491
 23 H      0.8896     1.0000     0.1104     0.9793     0.9284     0.0509
 24 H      0.9039     1.0000     0.0961     0.9841     0.9318     0.0523
 25 H      0.8724     1.0000     0.1276     0.9687     0.9213     0.0474
 26 H      0.8942     1.0000     0.1058     0.9840     0.9313     0.0527
 27 H      0.9469     1.0000     0.0531     1.0179     0.9681     0.0498
 28 H      0.9139     1.0000     0.0861     0.9997     0.9483     0.0514
 29 H      0.8756     1.0000     0.1244     0.9701     0.9205     0.0496
 30 C      6.1976     6.0000    -0.1976     4.0055     3.6983     0.3072
 31 C      6.2050     6.0000    -0.2050     3.9695     3.6519     0.3176
 32 C      6.2788     6.0000    -0.2788     3.9640     3.6345     0.3295
 33 C      6.2381     6.0000    -0.2381     3.9821     3.6564     0.3257
 34 C      6.1948     6.0000    -0.1948     3.9962     3.6855     0.3107
 35 H      0.8917     1.0000     0.1083     0.9805     0.9326     0.0478
 36 H      0.8926     1.0000     0.1074     0.9802     0.9303     0.0499
 37 H      0.8862     1.0000     0.1138     0.9790     0.9292     0.0499
 38 H      0.8927     1.0000     0.1073     0.9851     0.9360     0.0491
 39 H      0.8948     1.0000     0.1052     0.9792     0.9259     0.0533
 40 H      0.8777     1.0000     0.1223     0.9696     0.9189     0.0507
 41 H      0.8710     1.0000     0.1290     0.9757     0.9263     0.0494
 42 H      0.8927     1.0000     0.1073     0.9733     0.9187     0.0546
 43 H      0.8906     1.0000     0.1094     0.9788     0.9285     0.0503
 44 H      0.8906     1.0000     0.1094     0.9780     0.9271     0.0509
 45 C      6.2190     6.0000    -0.2190     3.9852     3.6720     0.3132
 46 C      6.2261     6.0000    -0.2261     3.9727     3.6586     0.3141
 47 C      6.1839     6.0000    -0.1839     3.9875     3.6821     0.3053
 48 C      6.2267     6.0000    -0.2267     3.9798     3.6607     0.3191
 49 C      6.2073     6.0000    -0.2073     3.9733     3.6490     0.3243
 50 H      0.9314     1.0000     0.0686     1.0139     0.9630     0.0509
 51 H      0.8854     1.0000     0.1146     0.9772     0.9292     0.0480
 52 H      0.8913     1.0000     0.1087     0.9815     0.9314     0.0501
 53 H      0.8887     1.0000     0.1113     0.9799     0.9321     0.0478
 54 H      0.8813     1.0000     0.1187     0.9770     0.9311     0.0460
 55 H      0.9012     1.0000     0.0988     0.9818     0.9321     0.0497
 56 H      0.8931     1.0000     0.1069     0.9758     0.9234     0.0523
 57 H      0.8852     1.0000     0.1148     0.9822     0.9328     0.0493
 58 H      0.8877     1.0000     0.1123     0.9766     0.9271     0.0495
 59 H      0.8917     1.0000     0.1083     0.9903     0.9355     0.0548
 60 C      6.1791     6.0000    -0.1791     3.9267     3.6178     0.3088
 61 C      6.2328     6.0000    -0.2328     3.9597     3.6419     0.3178
 62 C      6.1818     6.0000    -0.1818     3.9550     3.6366     0.3184
 63 C      6.2090     6.0000    -0.2090     3.9957     3.6713     0.3244
 64 C      6.2732     6.0000    -0.2732     3.9936     3.6671     0.3266
 65 H      0.8989     1.0000     0.1011     0.9803     0.9286     0.0517
 66 H      0.8917     1.0000     0.1083     0.9807     0.9317     0.0490
 67 H      0.8863     1.0000     0.1137     0.9761     0.9258     0.0503
 68 H      0.9135     1.0000     0.0865     0.9925     0.9376     0.0549
 69 H      0.8968     1.0000     0.1032     0.9809     0.9291     0.0518
 70 H      0.9043     1.0000     0.0957     0.9986     0.9441     0.0545
 71 H      0.8798     1.0000     0.1202     0.9759     0.9249     0.0510
 72 H      0.8829     1.0000     0.1171     0.9831     0.9326     0.0504
 73 H      0.8861     1.0000     0.1139     0.9785     0.9280     0.0505
 74 H      0.8811     1.0000     0.1189     0.9761     0.9261     0.0500
 75 C      6.2094     6.0000    -0.2094     3.9832     3.6679     0.3153
 76 C      6.2370     6.0000    -0.2370     3.9918     3.6774     0.3144
 77 C      6.2366     6.0000    -0.2366     4.0000     3.6830     0.3171
 78 C      6.1948     6.0000    -0.1948     3.9469     3.6205     0.3264
 79 C      6.2382     6.0000    -0.2382     4.0231     3.6971     0.3260
 80 H      0.8768     1.0000     0.1232     0.9741     0.9258     0.0483
 81 H      0.8929     1.0000     0.1071     0.9768     0.9249     0.0519
 82 H      0.8861     1.0000     0.1139     0.9750     0.9253     0.0497
 83 H      0.8851     1.0000     0.1149     0.9761     0.9261     0.0499
 84 H      0.8787     1.0000     0.1213     0.9767     0.9272     0.0495
 85 H      0.8834     1.0000     0.1166     0.9784     0.9294     0.0489
 86 H      0.9239     1.0000     0.0761     0.9952     0.9404     0.0548
 87 H      0.9044     1.0000     0.0956     0.9759     0.9242     0.0517
 88 H      0.8859     1.0000     0.1141     0.9742     0.9217     0.0525
 89 H      0.8738     1.0000     0.1262     0.9769     0.9245     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9113 B(  0-C ,  4-C ) :   0.9162 B(  0-C ,  5-H ) :   0.9348 
B(  0-C ,  6-H ) :   0.9427 B(  1-C ,  2-C ) :   0.8996 B(  1-C ,  7-H ) :   0.9514 
B(  1-C ,  8-H ) :   0.9235 B(  2-C ,  3-C ) :   0.9209 B(  2-C ,  9-H ) :   0.9336 
B(  2-C , 10-H ) :   0.9323 B(  3-C ,  4-C ) :   0.9273 B(  3-C , 11-H ) :   0.9380 
B(  3-C , 12-H ) :   0.9411 B(  4-C , 13-H ) :   0.9366 B(  4-C , 14-H ) :   0.9274 
B( 15-C , 16-C ) :   0.9256 B( 15-C , 19-C ) :   0.9139 B( 15-C , 20-H ) :   0.9274 
B( 15-C , 21-H ) :   0.9413 B( 16-C , 17-C ) :   0.9214 B( 16-C , 22-H ) :   0.9411 
B( 16-C , 23-H ) :   0.9383 B( 17-C , 18-C ) :   0.9038 B( 17-C , 24-H ) :   0.9422 
B( 17-C , 25-H ) :   0.9434 B( 18-C , 19-C ) :   0.9198 B( 18-C , 26-H ) :   0.9301 
B( 18-C , 27-H ) :   0.9570 B( 19-C , 28-H ) :   0.9519 B( 19-C , 29-H ) :   0.9374 
B( 30-C , 31-C ) :   0.9149 B( 30-C , 34-C ) :   0.9313 B( 30-C , 35-H ) :   0.9498 
B( 30-C , 36-H ) :   0.9407 B( 31-C , 32-C ) :   0.8918 B( 31-C , 37-H ) :   0.9399 
B( 31-C , 38-H ) :   0.9470 B( 32-C , 33-C ) :   0.8960 B( 32-C , 39-H ) :   0.9386 
B( 32-C , 40-H ) :   0.9380 B( 33-C , 34-C ) :   0.9199 B( 33-C , 41-H ) :   0.9337 
B( 33-C , 42-H ) :   0.9409 B( 34-C , 43-H ) :   0.9348 B( 34-C , 44-H ) :   0.9405 
B( 45-C , 46-C ) :   0.9012 B( 45-C , 49-C ) :   0.9188 B( 45-C , 50-H ) :   0.9551 
B( 45-C , 51-H ) :   0.9406 B( 46-C , 47-C ) :   0.9104 B( 46-C , 52-H ) :   0.9362 
B( 46-C , 53-H ) :   0.9504 B( 47-C , 48-C ) :   0.9225 B( 47-C , 54-H ) :   0.9382 
B( 47-C , 55-H ) :   0.9461 B( 48-C , 49-C ) :   0.8976 B( 48-C , 56-H ) :   0.9333 
B( 48-C , 57-H ) :   0.9460 B( 49-C , 58-H ) :   0.9455 B( 49-C , 59-H ) :   0.9234 
B( 60-C , 61-C ) :   0.8935 B( 60-C , 64-C ) :   0.9085 B( 60-C , 65-H ) :   0.9482 
B( 60-C , 66-H ) :   0.9384 B( 61-C , 62-C ) :   0.9048 B( 61-C , 67-H ) :   0.9344 
B( 61-C , 68-H ) :   0.9462 B( 62-C , 63-C ) :   0.9198 B( 62-C , 69-H ) :   0.9306 
B( 62-C , 70-H ) :   0.9341 B( 63-C , 64-C ) :   0.9103 B( 63-C , 71-H ) :   0.9300 
B( 63-C , 72-H ) :   0.9389 B( 64-C , 73-H ) :   0.9363 B( 64-C , 74-H ) :   0.9361 
B( 75-C , 76-C ) :   0.9071 B( 75-C , 79-C ) :   0.9313 B( 75-C , 80-H ) :   0.9329 
B( 75-C , 81-H ) :   0.9483 B( 76-C , 77-C ) :   0.9306 B( 76-C , 82-H ) :   0.9494 
B( 76-C , 83-H ) :   0.9343 B( 77-C , 78-C ) :   0.8970 B( 77-C , 84-H ) :   0.9366 
B( 77-C , 85-H ) :   0.9360 B( 78-C , 79-C ) :   0.9117 B( 78-C , 86-H ) :   0.9325 
B( 78-C , 87-H ) :   0.9411 B( 79-C , 88-H ) :   0.9468 B( 79-C , 89-H ) :   0.9180 



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

Total time                : 1847.156 sec
Integral trafo            :   18.838 sec (  1.0%)
FC preparation            :   40.936 sec (  2.2%)
I/O of integrals          :    0.580 sec (  0.0%)
K(i,j) Operators          :   99.996 sec (  5.4%)
T(i,j) pair energies      :    8.288 sec (  0.4%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.903 sec (  0.0%)
Gamma(ia|P)               :   92.293 sec (  5.0%)
Gamma-Trafo               :    6.809 sec (  0.4%)
D(virtual)                :    2.762 sec (  0.1%)
D(internal)               :  260.567 sec ( 14.1%)
W(virtual)                :    5.501 sec (  0.3%)
W(internal)               :  586.475 sec ( 31.8%)
L(virtual)                :   97.326 sec (  5.3%)
L(internal)               :    3.504 sec (  0.2%)
G(D)                      :   24.194 sec (  1.3%)
G(Z)                      :   25.253 sec (  1.4%)
Z-Vector Solution         :   61.501 sec (  3.3%)
3-Index Derivative        :  130.885 sec (  7.1%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   26.652 sec (  1.4%)
Separable Gradient (COSX) :  194.925 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.267014176 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00522392   0.00807835  -0.00673776
  1:  -0.02799655   0.02419772   0.03848250
  2:   0.01624961  -0.01198035  -0.00340907
  3:   0.03377504   0.01441152  -0.00877317
  4:   0.00623305   0.00541576  -0.01167280
  5:  -0.00591199   0.00125607   0.00347424
  6:   0.00923355   0.00176618  -0.00505470
  7:   0.01753696   0.00053507  -0.01118806
  8:  -0.00609339  -0.02084454  -0.02425982
  9:  -0.01316391   0.00131690   0.00296090
 10:  -0.00947911   0.00075183  -0.00180170
 11:  -0.00961537  -0.04348831   0.01816950
 12:  -0.00385140   0.01795149   0.01544523
 13:  -0.00968782   0.01502453   0.01421961
 14:  -0.00911018  -0.00168101  -0.01190719
 15:   0.02895293  -0.00794149   0.00865434
 16:   0.00532500  -0.02576230   0.02033352
 17:  -0.04255069  -0.00020917   0.00182511
 18:  -0.04056941   0.04607483   0.01055514
 19:  -0.00773517   0.00929123   0.00271047
 20:  -0.00471645   0.00831220  -0.01188528
 21:  -0.00163037  -0.00457151  -0.00536948
 22:  -0.00630240   0.01412142  -0.01051779
 23:   0.00585444   0.00781743   0.00206136
 24:  -0.01042418   0.01220422  -0.02024747
 25:   0.03144264  -0.01162525   0.02143531
 26:  -0.00052397  -0.00266027   0.00810261
 27:   0.06109276  -0.04359250  -0.02550115
 28:  -0.02002444  -0.01233912  -0.01290824
 29:   0.00317441   0.00627266   0.00869345
 30:   0.01906256   0.00179723   0.04282239
 31:   0.01485152   0.00777234  -0.03046965
 32:   0.00140527   0.02467123  -0.00217781
 33:  -0.01338728  -0.05064631  -0.00002793
 34:   0.03046152  -0.00084226  -0.00766799
 35:  -0.03137254  -0.01651433  -0.01336120
 36:  -0.01012347   0.00765583   0.00064364
 37:   0.00492634   0.00502565   0.00714655
 38:  -0.01420484  -0.01831852   0.00281651
 39:   0.00098639   0.00823517  -0.01392174
 40:  -0.00814002  -0.00772415  -0.00574897
 41:   0.00250732   0.01852853   0.00169192
 42:  -0.00138712   0.00913147   0.01854888
 43:  -0.00465778   0.00379728  -0.00248135
 44:   0.00924515   0.00668349   0.00339385
 45:  -0.01348863  -0.04111636   0.01449641
 46:   0.00842416   0.00503702  -0.04827893
 47:  -0.02224646   0.03853325   0.00540320
 48:  -0.00793455   0.00470794  -0.04465479
 49:  -0.00815535   0.00222712   0.02185530
 50:  -0.00767621   0.04472444   0.02504676
 51:   0.02405093   0.00008487  -0.03108757
 52:   0.00879123   0.00682936   0.00263781
 53:  -0.00235066   0.01460814   0.03854003
 54:   0.01689114  -0.02824275  -0.01270610
 55:  -0.00810217  -0.02266487   0.01497284
 56:  -0.00056416  -0.00397594   0.01721044
 57:  -0.01785510  -0.00721951   0.00745530
 58:  -0.00521936   0.00344204  -0.01465623
 59:   0.03500614  -0.01848732  -0.00058655
 60:   0.00643733  -0.01089513  -0.02919103
 61:  -0.02589855  -0.01845655   0.00255840
 62:   0.00202207   0.01803769   0.02743862
 63:  -0.01385499   0.02942885  -0.02805586
 64:  -0.00252611  -0.00426284   0.02690038
 65:   0.00390599   0.01616522  -0.01749459
 66:  -0.00602366   0.01686732  -0.00910793
 67:   0.00714565  -0.01019139   0.01257165
 68:   0.01425696   0.00478631   0.01389571
 69:  -0.01187976  -0.02376171   0.00464434
 70:   0.00729608   0.00549627   0.00981035
 71:  -0.00428081  -0.00876983  -0.02526308
 72:   0.01604568  -0.00291022   0.00914627
 73:   0.00864569   0.00113158   0.00785810
 74:  -0.00052402  -0.01150325  -0.00297857
 75:   0.02593165   0.00460443   0.00334836
 76:  -0.00299350  -0.00970150  -0.01022847
 77:  -0.00226519  -0.02508540   0.04896143
 78:  -0.01938630  -0.01718549  -0.01961062
 79:   0.01662852  -0.01145661  -0.00290859
 80:  -0.02154647  -0.00382308   0.00371982
 81:  -0.00204056  -0.00726066   0.00303630
 82:   0.01929045   0.00641236  -0.00456610
 83:  -0.00428568   0.00016366  -0.00289119
 84:   0.00695250   0.01342217  -0.01479989
 85:  -0.00677344   0.01516912   0.00131154
 86:   0.00423672   0.00378003  -0.00128681
 87:  -0.01391255   0.01123846   0.00276999
 88:  -0.01445289  -0.00684959   0.00671061
 89:   0.01944616   0.01933151  -0.01927709

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.280310
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.267014175560
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.174017, 30.014120 46.586430)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.01592      -0.09487       0.03418
Nuclear contribution   :     -0.00803       0.15263       0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.00789       0.05777       0.08238
                        -----------------------------------------
Magnitude (a.u.)       :      0.10093
Magnitude (Debye)      :      0.25654



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004592     0.002147     0.002003 
Rotational constants in MHz :   137.671387    64.374350    60.039536 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.019994     0.085410    -0.049919 
x,y,z [Debye]:     0.050820     0.217094    -0.126885 

 

                         *** 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  = (37.174017, 30.014120 46.586430)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.01661      -0.09425       0.03439
Nuclear contribution   :     -0.00803       0.15263       0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.00858       0.05839       0.08259
                        -----------------------------------------
Magnitude (a.u.)       :      0.10150
Magnitude (Debye)      :      0.25800



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004592     0.002147     0.002003 
Rotational constants in MHz :   137.671387    64.374350    60.039536 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.019372     0.085988    -0.050338 
x,y,z [Debye]:     0.049241     0.218565    -0.127950 

 

                           *** 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  = (37.174017, 30.014120 46.586430)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.02460      -0.09029       0.02678
Nuclear contribution   :     -0.00803       0.15263       0.04820
                        -----------------------------------------
Total Dipole Moment    :      0.01657       0.06235       0.07498
                        -----------------------------------------
Magnitude (a.u.)       :      0.09891
Magnitude (Debye)      :      0.25141



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004592     0.002147     0.002003 
Rotational constants in MHz :   137.671387    64.374350    60.039536 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.008165     0.083378    -0.052580 
x,y,z [Debye]:     0.020754     0.211930    -0.133646 

 

Timings for individual modules:

Sum of individual times         ...     2116.780 sec (=  35.280 min)
GTO integral calculation        ...        5.996 sec (=   0.100 min)   0.3 %
SCF iterations                  ...      259.700 sec (=   4.328 min)  12.3 %
MP2 module                      ...     1851.083 sec (=  30.851 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 23 seconds 712 msec
