
                                 *****************
                                 * 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  17.59  18.27  23.98  #1
| 14>   C  18.09  16.81  23.79  #2
| 15>   C  19.68  16.88  23.63  #3
| 16>   C  20.09  18.35  23.76  #4
| 17>   C  18.81  19.16  24.15  #5
| 18>   H  16.96  18.4  24.83  #6
| 19>   H  17.02  18.61  23.1  #7
| 20>   H  17.58  16.3  22.95  #8
| 21>   H  17.84  16.13  24.65  #9
| 22>   H  20.02  16.5  22.7  #10
| 23>   H  20.14  16.31  24.47  #11
| 24>   H  20.59  18.74  22.87  #12
| 25>   H  20.94  18.59  24.46  #13
| 26>   H  18.81  20.06  23.59  #14
| 27>   H  18.95  19.45  25.19  #15
| 28>   C  19.97  12.75  20.51  #16
| 29>   C  19.72  13.12  18.97  #17
| 30>   C  20.82  14.06  18.58  #18
| 31>   C  21.39  14.79  19.94  #19
| 32>   C  20.66  13.97  21.08  #20
| 33>   H  20.5  11.81  20.67  #21
| 34>   H  18.99  12.64  21.07  #22
| 35>   H  18.72  13.53  18.88  #23
| 36>   H  19.69  12.32  18.2  #24
| 37>   H  20.38  14.67  17.7  #25
| 38>   H  21.67  13.42  18.24  #26
| 39>   H  21.02  15.81  19.99  #27
| 40>   H  22.49  14.69  19.86  #28
| 41>   H  19.83  14.62  21.47  #29
| 42>   H  21.37  13.7  21.89  #30
| 43>   C  17.7  7.99  19.52  #31
| 44>   C  16.52  8.1  18.52  #32
| 45>   C  16.44  9.55  18.11  #33
| 46>   C  17.66  10.28  18.62  #34
| 47>   C  18.46  9.33  19.5  #35
| 48>   H  18.39  7.16  19.28  #36
| 49>   H  17.26  7.89  20.55  #37
| 50>   H  15.51  7.89  18.95  #38
| 51>   H  16.68  7.5  17.63  #39
| 52>   H  15.56  10  18.54  #40
| 53>   H  16.38  9.65  17.01  #41
| 54>   H  17.51  11.25  19.09  #42
| 55>   H  18.33  10.57  17.82  #43
| 56>   H  18.44  9.74  20.48  #44
| 57>   H  19.58  9.24  19.25  #45
| 58>   C  26.32  16.66  23.15  #46
| 59>   C  25.53  15.68  24.04  #47
| 60>   C  24.59  14.92  23.08  #48
| 61>   C  24.51  15.73  21.81  #49
| 62>   C  25.61  16.85  21.81  #50
| 63>   H  27.34  16.38  23.09  #51
| 64>   H  26.27  17.65  23.67  #52
| 65>   H  24.92  16.25  24.73  #53
| 66>   H  26.17  15  24.58  #54
| 67>   H  23.57  14.82  23.62  #55
| 68>   H  24.97  13.89  22.93  #56
| 69>   H  23.47  16.09  21.8  #57
| 70>   H  24.64  15  20.92  #58
| 71>   H  25.06  17.88  21.83  #59
| 72>   H  26.28  16.8  20.95  #60
| 73>   C  17.85  13.93  14.58  #61
| 74>   C  17.25  12.5  14.41  #62
| 75>   C  18.33  11.49  14.51  #63
| 76>   C  19.69  12.31  14.75  #64
| 77>   C  19.32  13.8  14.79  #65
| 78>   H  17.48  14.38  15.51  #66
| 79>   H  17.62  14.7  13.78  #67
| 80>   H  16.72  12.34  13.43  #68
| 81>   H  16.45  12.24  15.07  #69
| 82>   H  18.4  10.91  13.59  #70
| 83>   H  18.31  10.72  15.32  #71
| 84>   H  20.47  12.02  14.01  #72
| 85>   H  20.1  11.97  15.68  #73
| 86>   H  19.79  14.42  14.02  #74
| 87>   H  19.75  14.21  15.68  #75
| 88>   C  24.08  12.32  20.37  #76
| 89>   C  23.5  10.91  20.03  #77
| 90>   C  24.36  9.98  20.85  #78
| 91>   C  25.67  10.68  21.23  #79
| 92>   C  25.63  12.1  20.79  #80
| 93>   H  23.49  12.76  21.21  #81
| 94>   H  23.91  12.93  19.42  #82
| 95>   H  23.42  10.76  18.95  #83
| 96>   H  22.46  10.86  20.26  #84
| 97>   H  24.55  9.01  20.39  #85
| 98>   H  23.83  9.81  21.78  #86
| 99>   H  26.56  10.18  20.82  #87
|100>   H  25.86  10.73  22.3  #88
|101>   H  26.25  12.25  19.86  #89
|102>   H  26.06  12.8  21.49  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.590000   18.270000   23.980000
  C     18.090000   16.810000   23.790000
  C     19.680000   16.880000   23.630000
  C     20.090000   18.350000   23.760000
  C     18.810000   19.160000   24.150000
  H     16.960000   18.400000   24.830000
  H     17.020000   18.610000   23.100000
  H     17.580000   16.300000   22.950000
  H     17.840000   16.130000   24.650000
  H     20.020000   16.500000   22.700000
  H     20.140000   16.310000   24.470000
  H     20.590000   18.740000   22.870000
  H     20.940000   18.590000   24.460000
  H     18.810000   20.060000   23.590000
  H     18.950000   19.450000   25.190000
  C     19.970000   12.750000   20.510000
  C     19.720000   13.120000   18.970000
  C     20.820000   14.060000   18.580000
  C     21.390000   14.790000   19.940000
  C     20.660000   13.970000   21.080000
  H     20.500000   11.810000   20.670000
  H     18.990000   12.640000   21.070000
  H     18.720000   13.530000   18.880000
  H     19.690000   12.320000   18.200000
  H     20.380000   14.670000   17.700000
  H     21.670000   13.420000   18.240000
  H     21.020000   15.810000   19.990000
  H     22.490000   14.690000   19.860000
  H     19.830000   14.620000   21.470000
  H     21.370000   13.700000   21.890000
  C     17.700000    7.990000   19.520000
  C     16.520000    8.100000   18.520000
  C     16.440000    9.550000   18.110000
  C     17.660000   10.280000   18.620000
  C     18.460000    9.330000   19.500000
  H     18.390000    7.160000   19.280000
  H     17.260000    7.890000   20.550000
  H     15.510000    7.890000   18.950000
  H     16.680000    7.500000   17.630000
  H     15.560000   10.000000   18.540000
  H     16.380000    9.650000   17.010000
  H     17.510000   11.250000   19.090000
  H     18.330000   10.570000   17.820000
  H     18.440000    9.740000   20.480000
  H     19.580000    9.240000   19.250000
  C     26.320000   16.660000   23.150000
  C     25.530000   15.680000   24.040000
  C     24.590000   14.920000   23.080000
  C     24.510000   15.730000   21.810000
  C     25.610000   16.850000   21.810000
  H     27.340000   16.380000   23.090000
  H     26.270000   17.650000   23.670000
  H     24.920000   16.250000   24.730000
  H     26.170000   15.000000   24.580000
  H     23.570000   14.820000   23.620000
  H     24.970000   13.890000   22.930000
  H     23.470000   16.090000   21.800000
  H     24.640000   15.000000   20.920000
  H     25.060000   17.880000   21.830000
  H     26.280000   16.800000   20.950000
  C     17.850000   13.930000   14.580000
  C     17.250000   12.500000   14.410000
  C     18.330000   11.490000   14.510000
  C     19.690000   12.310000   14.750000
  C     19.320000   13.800000   14.790000
  H     17.480000   14.380000   15.510000
  H     17.620000   14.700000   13.780000
  H     16.720000   12.340000   13.430000
  H     16.450000   12.240000   15.070000
  H     18.400000   10.910000   13.590000
  H     18.310000   10.720000   15.320000
  H     20.470000   12.020000   14.010000
  H     20.100000   11.970000   15.680000
  H     19.790000   14.420000   14.020000
  H     19.750000   14.210000   15.680000
  C     24.080000   12.320000   20.370000
  C     23.500000   10.910000   20.030000
  C     24.360000    9.980000   20.850000
  C     25.670000   10.680000   21.230000
  C     25.630000   12.100000   20.790000
  H     23.490000   12.760000   21.210000
  H     23.910000   12.930000   19.420000
  H     23.420000   10.760000   18.950000
  H     22.460000   10.860000   20.260000
  H     24.550000    9.010000   20.390000
  H     23.830000    9.810000   21.780000
  H     26.560000   10.180000   20.820000
  H     25.860000   10.730000   22.300000
  H     26.250000   12.250000   19.860000
  H     26.060000   12.800000   21.490000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.240283   34.525296   45.315633
   1 C     6.0000    0    12.011   34.185146   31.766296   44.956585
   2 C     6.0000    0    12.011   37.189810   31.898577   44.654229
   3 C     6.0000    0    12.011   37.964598   34.676475   44.899893
   4 C     6.0000    0    12.011   35.545749   36.207153   45.636886
   5 H     1.0000    0     1.008   32.049755   34.770961   46.921900
   6 H     1.0000    0     1.008   32.163139   35.167803   43.652674
   7 H     1.0000    0     1.008   33.221385   30.802536   43.369215
   8 H     1.0000    0     1.008   33.712714   30.481283   46.581749
   9 H     1.0000    0     1.008   37.832317   31.180481   42.896783
  10 H     1.0000    0     1.008   38.059084   30.821433   46.241598
  11 H     1.0000    0     1.008   38.909461   35.413468   43.218037
  12 H     1.0000    0     1.008   39.570865   35.130009   46.222701
  13 H     1.0000    0     1.008   35.545749   37.907906   44.578639
  14 H     1.0000    0     1.008   35.810310   36.755173   47.602201
  15 C     6.0000    0    12.011   37.737831   24.094008   38.758283
  16 C     6.0000    0    12.011   37.265399   24.793207   35.848105
  17 C     6.0000    0    12.011   39.344098   26.569549   35.111112
  18 C     6.0000    0    12.011   40.421242   27.949050   37.681139
  19 C     6.0000    0    12.011   39.041742   26.399474   39.835427
  20 H     1.0000    0     1.008   38.739386   22.317666   39.060639
  21 H     1.0000    0     1.008   35.885899   23.886138   39.816530
  22 H     1.0000    0     1.008   35.375673   25.567995   35.678029
  23 H     1.0000    0     1.008   37.208708   23.281426   34.393016
  24 H     1.0000    0     1.008   38.512619   27.722282   33.448153
  25 H     1.0000    0     1.008   40.950365   25.360125   34.468605
  26 H     1.0000    0     1.008   39.722043   29.876570   37.775625
  27 H     1.0000    0     1.008   42.499941   27.760077   37.529961
  28 H     1.0000    0     1.008   37.473269   27.627796   40.572420
  29 H     1.0000    0     1.008   40.383447   25.889248   41.366105
  30 C     6.0000    0    12.011   33.448153   15.098912   36.887454
  31 C     6.0000    0    12.011   31.218276   15.306782   34.997728
  32 C     6.0000    0    12.011   31.067098   18.046885   34.222940
  33 C     6.0000    0    12.011   33.372564   19.426385   35.186701
  34 C     6.0000    0    12.011   34.884344   17.631145   36.849660
  35 H     1.0000    0     1.008   34.752064   13.530439   36.433920
  36 H     1.0000    0     1.008   32.616673   14.909939   38.833872
  37 H     1.0000    0     1.008   29.309652   14.909939   35.810310
  38 H     1.0000    0     1.008   31.520632   14.172946   33.315872
  39 H     1.0000    0     1.008   29.404139   18.897261   35.035523
  40 H     1.0000    0     1.008   30.953714   18.235857   32.144242
  41 H     1.0000    0     1.008   33.089105   21.259419   36.074872
  42 H     1.0000    0     1.008   34.638680   19.974405   33.674920
  43 H     1.0000    0     1.008   34.846550   18.405933   38.701591
  44 H     1.0000    0     1.008   37.000838   17.461069   36.377228
  45 C     6.0000    0    12.011   49.737592   31.482837   43.747160
  46 C     6.0000    0    12.011   48.244708   29.630906   45.429016
  47 C     6.0000    0    12.011   46.468366   28.194714   43.614879
  48 C     6.0000    0    12.011   46.317188   29.725392   41.214927
  49 C     6.0000    0    12.011   48.395886   31.841885   41.214927
  50 H     1.0000    0     1.008   51.665113   30.953714   43.633776
  51 H     1.0000    0     1.008   49.643106   33.353666   44.729818
  52 H     1.0000    0     1.008   47.091975   30.708050   46.732927
  53 H     1.0000    0     1.008   49.454133   28.345892   46.449468
  54 H     1.0000    0     1.008   44.540845   28.005741   44.635331
  55 H     1.0000    0     1.008   47.186462   26.248296   43.331420
  56 H     1.0000    0     1.008   44.351872   30.405693   41.196030
  57 H     1.0000    0     1.008   46.562852   28.345892   39.533071
  58 H     1.0000    0     1.008   47.356537   33.788303   41.252722
  59 H     1.0000    0     1.008   49.662003   31.747399   39.589763
  60 C     6.0000    0    12.011   33.731611   26.323885   27.552207
  61 C     6.0000    0    12.011   32.597776   23.621577   27.230954
  62 C     6.0000    0    12.011   34.638680   21.712953   27.419926
  63 C     6.0000    0    12.011   37.208708   23.262529   27.873460
  64 C     6.0000    0    12.011   36.509509   26.078221   27.949050
  65 H     1.0000    0     1.008   33.032413   27.174262   29.309652
  66 H     1.0000    0     1.008   33.296974   27.778974   26.040426
  67 H     1.0000    0     1.008   31.596221   23.319220   25.379022
  68 H     1.0000    0     1.008   31.085995   23.130248   28.478173
  69 H     1.0000    0     1.008   34.770961   20.616912   25.681378
  70 H     1.0000    0     1.008   34.600886   20.257864   28.950604
  71 H     1.0000    0     1.008   38.682694   22.714508   26.475063
  72 H     1.0000    0     1.008   37.983495   22.620022   29.630906
  73 H     1.0000    0     1.008   37.397680   27.249851   26.493960
  74 H     1.0000    0     1.008   37.322091   26.853008   29.630906
  75 C     6.0000    0    12.011   45.504605   23.281426   38.493721
  76 C     6.0000    0    12.011   44.408564   20.616912   37.851214
  77 C     6.0000    0    12.011   46.033729   18.859467   39.400790
  78 C     6.0000    0    12.011   48.509270   20.182275   40.118886
  79 C     6.0000    0    12.011   48.433681   22.865686   39.287406
  80 H     1.0000    0     1.008   44.389667   24.112905   40.081091
  81 H     1.0000    0     1.008   45.183352   24.434159   36.698482
  82 H     1.0000    0     1.008   44.257386   20.333453   35.810310
  83 H     1.0000    0     1.008   42.443249   20.522426   38.285851
  84 H     1.0000    0     1.008   46.392777   17.026432   38.531516
  85 H     1.0000    0     1.008   45.032174   18.538213   41.158235
  86 H     1.0000    0     1.008   50.191126   19.237412   39.344098
  87 H     1.0000    0     1.008   48.868318   20.276761   42.140893
  88 H     1.0000    0     1.008   49.605311   23.149145   37.529961
  89 H     1.0000    0     1.008   49.246263   24.188495   40.610215

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.554895494881     0.00000000     0.00000000
 C      2   1   0     1.599562440169   106.90431774     0.00000000
 C      3   2   1     1.531633115338   107.43350959     1.33595233
 C      1   2   3     1.519671017030   107.78379131   351.58158829
 H      1   2   3     1.065973733260   113.70303912   231.53021186
 H      1   2   3     1.102225022398   111.00046485   110.75080675
 H      2   1   3     1.107158525235   112.15475427   234.72078357
 H      2   1   3     1.124499888839   113.75735885   120.24515150
 H      3   2   1     1.060613030280   112.99699479   240.54896853
 H      3   2   1     1.114495401516   108.21011563   118.23560286
 H      4   3   2     1.092794582710   113.32056096   240.35991653
 H      4   3   2     1.126987133911   117.32282066   131.29585439
 H      5   1   2     1.060000000000   115.98612144   134.39856646
 H      5   1   2     1.088714838697   111.47498918   256.04634478
 C     10   3   2     4.342936794382   138.40395081   298.43200511
 C     16  10   3     1.603433815285   106.67021941   141.10496061
 C     17  16  10     1.498565981197   106.27514850    57.11916216
 C     18  17  16     1.645417880054   108.50981525   336.44851050
 C     16  10   3     1.513076336475    26.94574174   229.93489281
 H     16  10   3     1.090917045426   131.64143234   288.94358498
 H     16  10   3     1.134063490286    81.06554865    31.51091481
 H     17  16  10     1.084527546907   108.10151086   293.50083853
 H     17  16  10     1.110765501805   120.25219412   178.54827437
 H     18  17  16     1.157626882894   104.44016168   205.20816730
 H     18  17  16     1.117004923892   106.16418916    87.72896524
 H     19  18  17     1.086185987757   109.67389467   255.72698669
 H     19  18  17     1.107429455993   104.14177948   131.86753526
 H     20  16  10     1.124055158789   105.08390857   352.50017140
 H     20  16  10     1.110450359089   111.73497786   113.05888169
 C     21  16  10     4.873899875869   111.20040182   143.77527243
 C     31  21  16     1.550645027077   122.25813659    24.32489406
 C     32  31  21     1.508973160795   106.48308634   357.31213038
 C     33  32  31     1.510430402236   109.25983726     9.91867736
 C     34  33  32     1.522136656151   108.54706565   353.70151575
 H     31  21  16     1.105712440013   106.32271059   155.86152053
 H     31  21  16     1.124499888839    94.49464402   270.46056156
 H     32  31  21     1.117631424039   115.22935697   242.92811385
 H     32  31  21     1.085218871933   112.17696608   115.78725885
 H     33  32  31     1.077868266534   109.63727264   250.71522217
 H     33  32  31     1.106164544722   111.09643809   130.99401023
 H     34  33  32     1.088255484709   117.72847721   224.79477621
 H     34  33  32     1.083051245325   112.31354220   110.08804792
 H     35  34  33     1.062497058819   106.41029788   244.40620982
 H     35  34  33     1.151086443322   115.76102826   128.93082458
 C     28  19  18     5.419769367787   128.70105099   176.12740007
 C     46  28  19     1.541622521890    75.95133679    63.18439933
 C     47  46  28     1.543632080517   105.42638984     9.52732244
 C     48  47  46     1.508442905781   106.94901053   342.16265124
 C     46  28  19     1.528332424573    35.37938615   257.15359220
 H     46  28  19     1.059433811052   123.36178224   169.27544736
 H     46  28  19     1.119374825516   124.88309835   323.61329253
 H     47  46  28     1.083097410208   108.77477853   253.67688123
 H     47  46  28     1.078702924813   112.68717168   131.03863930
 H     48  47  46     1.158447236606   106.78489340   220.82473040
 H     48  47  46     1.108061370142   109.45180982   105.86209792
 H     49  48  47     1.100590750461   103.49783747   247.76371486
 H     49  48  47     1.158404074578   107.60835802   133.84284486
 H     50  46  28     1.167818479045   108.26556955   117.48063223
 H     50  46  28     1.091329464461   113.57946473   240.04248158
 C     25  18  17     4.084470589930   136.10739712   324.88788900
 C     61  25  18     1.560064101247   119.17879004   359.92658989
 C     62  61  25     1.482059378028   109.69735421   311.41597166
 C     63  62  61     1.606113321033   106.21258428   359.77390051
 C     61  25  18     1.490603904463    45.35819266   272.49929830
 H     61  25  18     1.097406032424    59.15000508    96.71040718
 H     61  25  18     1.133931214845   122.78784011   184.59475351
 H     62  61  25     1.125566524022   113.97101439   190.50420559
 H     62  61  25     1.069205312370   116.32086403    76.68922545
 H     63  62  61     1.089816498315   110.64225879   240.31685436
 H     63  62  61     1.117765628385   120.35217207   118.61055281
 H     64  63  62     1.113597772986   111.15228989   232.73095473
 H     64  63  62     1.071727577326   106.95600658   120.93033936
 H     65  61  25     1.094623222849   105.95822841   238.05609903
 H     65  61  25     1.070093453863   118.68781657   350.90283428
 C     58  49  48     2.792579452764   137.18778276    30.03194446
 C     76  58  49     1.562081944073   169.60198018    77.20908034
 C     77  76  58     1.508940025316   103.08659652   212.98793657
 C     78  77  76     1.533134045020   109.89376963   339.94813259
 C     79  78  77     1.487144915602   109.85556625     5.61043863
 H     76  58  49     1.116825859299    65.14732368    20.63350503
 H     76  58  49     1.141709244948    71.39701099   143.82256872
 H     77  76  81     1.093297763649   111.47049378   136.62078643
 H     77  76  81     1.066302021005   110.94783627    28.78938243
 H     78  77  76     1.090229333673   114.73338618   213.76032889
 H     78  77  76     1.083835780919   106.51494621    94.42299915
 H     79  78  77     1.100090905335   113.04052908   242.05507599
 H     79  78  77     1.087887861868   114.45630247   122.89178689
 H     80  79  78     1.127741105041   110.86744016   256.50420085
 H     80  79  78     1.079305332147   114.62491658   140.08271864

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.938326652192     0.00000000     0.00000000
 C      2   1   0     3.022734946027   106.90431774     0.00000000
 C      3   2   1     2.894367125633   107.43350959     1.33595233
 C      1   2   3     2.871762035844   107.78379131   351.58158829
 H      1   2   3     2.014398421815   113.70303912   231.53021186
 H      1   2   3     2.082903430287   111.00046485   110.75080675
 H      2   1   3     2.092226399530   112.15475427   234.72078357
 H      2   1   3     2.124996827532   113.75735885   120.24515150
 H      3   2   1     2.004268161298   112.99699479   240.54896853
 H      3   2   1     2.106091086380   108.21011563   118.23560286
 H      4   3   2     2.065082481954   113.32056096   240.35991653
 H      4   3   2     2.129697039544   117.32282066   131.29585439
 H      5   1   2     2.003109701957   115.98612144   134.39856646
 H      5   1   2     2.057372883074   111.47498918   256.04634478
 C     10   3   2     8.206961158313   138.40395081   298.43200511
 C     16  10   3     3.030050784757   106.67021941   141.10496061
 C     17  16  10     2.831879298073   106.27514850    57.11916216
 C     18  17  16     3.109389169159   108.50981525   336.44851050
 C     16  10   3     2.859299895654    26.94574174   229.93489281
 H     16  10   3     2.061534450681   131.64143234   288.94358498
 H     16  10   3     2.143069415120    81.06554865    31.51091481
 H     17  16  10     2.049460048348   108.10151086   293.50083853
 H     17  16  10     2.099042597419   120.25219412   178.54827437
 H     18  17  16     2.187597773936   104.44016168   205.20816730
 H     18  17  16     2.110833396398   106.16418916    87.72896524
 H     19  18  17     2.052594047364   109.67389467   255.72698669
 H     19  18  17     2.092738384463   104.14177948   131.86753526
 H     20  16  10     2.124156409532   105.08390857   352.50017140
 H     20  16  10     2.098447063992   111.73497786   113.05888169
 C     21  16  10     9.210335969546   111.20040182   143.77527243
 C     31  21  16     2.930294432103   122.25813659    24.32489406
 C     32  31  21     2.851546017340   106.48308634   357.31213038
 C     33  32  31     2.854299804575   109.25983726     9.91867736
 C     34  33  32     2.876421418529   108.54706565   353.70151575
 H     31  21  16     2.089493694495   106.32271059   155.86152053
 H     31  21  16     2.124996827532    94.49464402   270.46056156
 H     32  31  21     2.112017310099   115.22935697   242.92811385
 H     32  31  21     2.050766463317   112.17696608   115.78725885
 H     33  32  31     2.036875832193   109.63727264   250.71522217
 H     33  32  31     2.090348048578   111.09643809   130.99401023
 H     34  33  32     2.056504829838   117.72847721   224.79477621
 H     34  33  32     2.046670242667   112.31354220   110.08804792
 H     35  34  33     2.007828459266   106.41029788   244.40620982
 H     35  34  33     2.175238134348   115.76102826   128.93082458
 C     28  19  18    10.241879814133   128.70105099   176.12740007
 C     46  28  19     2.913244368258    75.95133679    63.18439933
 C     47  46  28     2.917041883711   105.42638984     9.52732244
 C     48  47  46     2.850543980582   106.94901053   342.16265124
 C     46  28  19     2.888129724034    35.37938615   257.15359220
 H     46  28  19     2.002039759905   123.36178224   169.27544736
 H     46  28  19     2.115311861432   124.88309835   323.61329253
 H     47  46  28     2.046757481653   108.77477853   253.67688123
 H     47  46  28     2.038453107756   112.68717168   131.03863930
 H     48  47  46     2.189148017783   106.78489340   220.82473040
 H     48  47  46     2.093932529145   109.45180982   105.86209792
 H     49  48  47     2.079815103898   103.49783747   247.76371486
 H     49  48  47     2.189066453372   107.60835802   133.84284486
 H     50  46  28     2.206857099528   108.26556955   117.48063223
 H     50  46  28     2.062313809710   113.57946473   240.04248158
 C     25  18  17     7.718530817023   136.10739712   324.88788900
 C     61  25  18     2.948093902719   119.17879004   359.92658989
 C     62  61  25     2.800686338682   109.69735421   311.41597166
 C     63  62  61     3.035114316795   106.21258428   359.77390051
 C     61  25  18     2.816833153589    45.35819266   272.49929830
 H     61  25  18     2.073796858994    59.15000508    96.71040718
 H     61  25  18     2.142819450762   122.78784011   184.59475351
 H     62  61  25     2.127012475912   113.97101439   190.50420559
 H     62  61  25     2.020505221313   116.32086403    76.68922545
 H     63  62  61     2.059454718045   110.64225879   240.31685436
 H     63  62  61     2.112270919559   120.35217207   118.61055281
 H     64  63  62     2.104394814289   111.15228989   232.73095473
 H     64  63  62     2.025271611316   106.95600658   120.93033936
 H     65  61  25     2.068538111015   105.95822841   238.05609903
 H     65  61  25     2.022183565503   118.68781657   350.90283428
 C     58  49  48     5.277210372940   137.18778276    30.03194446
 C     76  58  49     2.951907073042   169.60198018    77.20908034
 C     77  76  58     2.851483400359   103.08659652   212.98793657
 C     78  77  76     2.897203471679   109.89376963   339.94813259
 C     79  78  77     2.810296611941   109.85556625     5.61043863
 H     76  58  49     2.110495013357    65.14732368    20.63350503
 H     76  58  49     2.157517797518    71.39701099   143.82256872
 H     77  76  81     2.066033356125   111.47049378   136.62078643
 H     77  76  81     2.015018795747   110.94783627    28.78938243
 H     78  77  76     2.060234863808   114.73338618   213.76032889
 H     78  77  76     2.048152800081   106.51494621    94.42299915
 H     79  78  77     2.078870533500   113.04052908   242.05507599
 H     79  78  77     2.055810123348   114.45630247   122.89178689
 H     80  79  78     2.131121838494   110.86744016   256.50420085
 H     80  79  78     2.039591492638   114.62491658   140.08271864

---------------------
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             ...     79102
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    144051
          la=0 lb=0:  27748 shell pairs
          la=1 lb=0:  24970 shell pairs
          la=1 lb=1:   5694 shell pairs
          la=2 lb=0:   9104 shell pairs
          la=2 lb=1:   4098 shell pairs
          la=2 lb=2:    767 shell pairs
          la=3 lb=0:   4149 shell pairs
          la=3 lb=1:   1805 shell pairs
          la=3 lb=2:    632 shell pairs
          la=3 lb=3:    135 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2906.592048376870 Eh

SHARK setup successfully completed in   3.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.1 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            ....   2906.5920483769 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                        ... 5.466e-05
Time for diagonalization                   ...    0.323 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.244 sec
Total time needed                          ...    0.579 sec

Time for model grid setup =    0.963 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   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                  ...    46851
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95384
Total number of batches                      ...     1534
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   205503
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2283
UseSFitting                                  ... on

Time for X-Grid setup             =    4.421 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4397901220   0.000000000000 0.03362716  0.00042261  0.2240617 0.7000
  1  -1170.0719672660  -0.632177144009 0.02623200  0.00033930  0.1637380 0.7000
                               ***Turning on DIIS***
  2  -1170.4445080794  -0.372540813423 0.01927781  0.00022701  0.1210908 0.7000
  3  -1174.7539173481  -4.309409268742 0.04830709  0.00049479  0.0891169 0.0000
  4  -1170.9941558304   3.759761517721 0.00473666  0.00008888  0.0088580 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  -1171.23719844  -0.2430426140  0.000872  0.000872  0.002245  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20704451   0.0301539378  0.000320  0.000397  0.003028  0.000037
  7  -1171.20717365  -0.0001291473  0.000126  0.000272  0.001004  0.000014
  8  -1171.20719335  -0.0000196940  0.000045  0.000040  0.000326  0.000004
  9  -1171.20719457  -0.0000012244  0.000011  0.000011  0.000036  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.312187151 Eh
New exchange energy                            =   -177.312111893 Eh
Exchange energy change after final integration =      0.000075258 Eh
Total energy after final integration           =  -1171.207119302 Eh
Final COS-X integration done in                =    41.547 sec

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

Total Energy       :        -1171.20711930 Eh          -31870.16596 eV

Components:
Nuclear Repulsion  :         2906.59204838 Eh           79092.39062 eV
Electronic Energy  :        -4077.79916768 Eh         -110962.55658 eV
One Electron Energy:        -7366.13514018 Eh         -200442.72748 eV
Two Electron Energy:         3288.33597250 Eh           89480.17090 eV
Max COSX asymmetry :            0.00000606 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2340.95007279 Eh          -63700.48995 eV
Kinetic Energy     :         1169.74295348 Eh           31830.32399 eV
Virial Ratio       :            2.00125170


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

  Last Energy change         ...    1.1765e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7139e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1993e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4988e-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     -11.226792      -305.4965 
   1   2.0000     -11.223609      -305.4099 
   2   2.0000     -11.223128      -305.3968 
   3   2.0000     -11.221807      -305.3609 
   4   2.0000     -11.221351      -305.3485 
   5   2.0000     -11.219406      -305.2956 
   6   2.0000     -11.218617      -305.2741 
   7   2.0000     -11.217364      -305.2400 
   8   2.0000     -11.216223      -305.2090 
   9   2.0000     -11.215868      -305.1993 
  10   2.0000     -11.214815      -305.1706 
  11   2.0000     -11.214401      -305.1594 
  12   2.0000     -11.212887      -305.1182 
  13   2.0000     -11.212063      -305.0957 
  14   2.0000     -11.211755      -305.0874 
  15   2.0000     -11.211093      -305.0694 
  16   2.0000     -11.211060      -305.0685 
  17   2.0000     -11.210553      -305.0546 
  18   2.0000     -11.210191      -305.0448 
  19   2.0000     -11.209773      -305.0334 
  20   2.0000     -11.209638      -305.0298 
  21   2.0000     -11.208090      -304.9876 
  22   2.0000     -11.207556      -304.9731 
  23   2.0000     -11.206613      -304.9475 
  24   2.0000     -11.206480      -304.9438 
  25   2.0000     -11.205231      -304.9098 
  26   2.0000     -11.204718      -304.8959 
  27   2.0000     -11.202773      -304.8430 
  28   2.0000     -11.202155      -304.8261 
  29   2.0000     -11.199135      -304.7440 
  30   2.0000      -1.112200       -30.2645 
  31   2.0000      -1.110382       -30.2150 
  32   2.0000      -1.107617       -30.1398 
  33   2.0000      -1.106011       -30.0961 
  34   2.0000      -1.098730       -29.8980 
  35   2.0000      -1.094792       -29.7908 
  36   2.0000      -0.974963       -26.5301 
  37   2.0000      -0.974878       -26.5278 
  38   2.0000      -0.966054       -26.2877 
  39   2.0000      -0.964129       -26.2353 
  40   2.0000      -0.962473       -26.1902 
  41   2.0000      -0.960203       -26.1285 
  42   2.0000      -0.956100       -26.0168 
  43   2.0000      -0.951517       -25.8921 
  44   2.0000      -0.951010       -25.8783 
  45   2.0000      -0.947958       -25.7953 
  46   2.0000      -0.944457       -25.7000 
  47   2.0000      -0.936931       -25.4952 
  48   2.0000      -0.778437       -21.1823 
  49   2.0000      -0.776377       -21.1263 
  50   2.0000      -0.771342       -20.9893 
  51   2.0000      -0.769725       -20.9453 
  52   2.0000      -0.769320       -20.9343 
  53   2.0000      -0.768125       -20.9017 
  54   2.0000      -0.767306       -20.8795 
  55   2.0000      -0.766290       -20.8518 
  56   2.0000      -0.764780       -20.8107 
  57   2.0000      -0.761617       -20.7247 
  58   2.0000      -0.758141       -20.6301 
  59   2.0000      -0.752472       -20.4758 
  60   2.0000      -0.658922       -17.9302 
  61   2.0000      -0.655814       -17.8456 
  62   2.0000      -0.650056       -17.6889 
  63   2.0000      -0.649154       -17.6644 
  64   2.0000      -0.648056       -17.6345 
  65   2.0000      -0.646644       -17.5961 
  66   2.0000      -0.642074       -17.4717 
  67   2.0000      -0.638857       -17.3842 
  68   2.0000      -0.637341       -17.3429 
  69   2.0000      -0.634866       -17.2756 
  70   2.0000      -0.629623       -17.1329 
  71   2.0000      -0.622164       -16.9299 
  72   2.0000      -0.576818       -15.6960 
  73   2.0000      -0.576169       -15.6784 
  74   2.0000      -0.573794       -15.6137 
  75   2.0000      -0.572874       -15.5887 
  76   2.0000      -0.571424       -15.5492 
  77   2.0000      -0.568048       -15.4574 
  78   2.0000      -0.566282       -15.4093 
  79   2.0000      -0.562750       -15.3132 
  80   2.0000      -0.561948       -15.2914 
  81   2.0000      -0.556421       -15.1410 
  82   2.0000      -0.554367       -15.0851 
  83   2.0000      -0.552195       -15.0260 
  84   2.0000      -0.501038       -13.6339 
  85   2.0000      -0.494768       -13.4633 
  86   2.0000      -0.489717       -13.3259 
  87   2.0000      -0.487875       -13.2757 
  88   2.0000      -0.485149       -13.2016 
  89   2.0000      -0.482237       -13.1223 
  90   2.0000      -0.481481       -13.1018 
  91   2.0000      -0.479741       -13.0544 
  92   2.0000      -0.478028       -13.0078 
  93   2.0000      -0.477873       -13.0036 
  94   2.0000      -0.474933       -12.9236 
  95   2.0000      -0.473453       -12.8833 
  96   2.0000      -0.469888       -12.7863 
  97   2.0000      -0.466003       -12.6806 
  98   2.0000      -0.464675       -12.6445 
  99   2.0000      -0.464117       -12.6293 
 100   2.0000      -0.461737       -12.5645 
 101   2.0000      -0.460931       -12.5426 
 102   2.0000      -0.458076       -12.4649 
 103   2.0000      -0.456564       -12.4237 
 104   2.0000      -0.453145       -12.3307 
 105   2.0000      -0.450007       -12.2453 
 106   2.0000      -0.448355       -12.2004 
 107   2.0000      -0.446645       -12.1538 
 108   2.0000      -0.445832       -12.1317 
 109   2.0000      -0.444022       -12.0825 
 110   2.0000      -0.443123       -12.0580 
 111   2.0000      -0.441323       -12.0090 
 112   2.0000      -0.439521       -11.9600 
 113   2.0000      -0.433898       -11.8070 
 114   2.0000      -0.433705       -11.8017 
 115   2.0000      -0.433307       -11.7909 
 116   2.0000      -0.429249       -11.6805 
 117   2.0000      -0.428455       -11.6588 
 118   2.0000      -0.424890       -11.5619 
 119   2.0000      -0.421632       -11.4732 
 120   0.0000       0.106746         2.9047 
 121   0.0000       0.113158         3.0792 
 122   0.0000       0.123294         3.3550 
 123   0.0000       0.132067         3.5937 
 124   0.0000       0.134937         3.6718 
 125   0.0000       0.141093         3.8393 
 126   0.0000       0.145799         3.9674 
 127   0.0000       0.148410         4.0384 
 128   0.0000       0.154819         4.2128 
 129   0.0000       0.159573         4.3422 
 130   0.0000       0.161644         4.3985 
 131   0.0000       0.165506         4.5036 
 132   0.0000       0.168932         4.5969 
 133   0.0000       0.173737         4.7276 
 134   0.0000       0.174781         4.7560 
 135   0.0000       0.178719         4.8632 
 136   0.0000       0.179864         4.8943 
 137   0.0000       0.182607         4.9690 
 138   0.0000       0.185684         5.0527 
 139   0.0000       0.188827         5.1382 
 140   0.0000       0.190941         5.1958 
 141   0.0000       0.191318         5.2060 
 142   0.0000       0.193129         5.2553 
 143   0.0000       0.193859         5.2752 
 144   0.0000       0.200622         5.4592 
 145   0.0000       0.201437         5.4814 
 146   0.0000       0.203598         5.5402 
 147   0.0000       0.209473         5.7000 
 148   0.0000       0.210325         5.7232 
 149   0.0000       0.211971         5.7680 
 150   0.0000       0.215458         5.8629 
 151   0.0000       0.215763         5.8712 
 152   0.0000       0.218775         5.9532 
 153   0.0000       0.222934         6.0664 
 154   0.0000       0.227493         6.1904 
 155   0.0000       0.230548         6.2735 
 156   0.0000       0.234758         6.3881 
 157   0.0000       0.237580         6.4649 
 158   0.0000       0.241911         6.5827 
 159   0.0000       0.245482         6.6799 
 160   0.0000       0.247647         6.7388 
 161   0.0000       0.252693         6.8761 
 162   0.0000       0.254773         6.9327 
 163   0.0000       0.257735         7.0133 
 164   0.0000       0.261994         7.1292 
 165   0.0000       0.264825         7.2062 
 166   0.0000       0.266864         7.2617 
 167   0.0000       0.270141         7.3509 
 168   0.0000       0.271901         7.3988 
 169   0.0000       0.274852         7.4791 
 170   0.0000       0.276994         7.5374 
 171   0.0000       0.277750         7.5580 
 172   0.0000       0.278638         7.5821 
 173   0.0000       0.281033         7.6473 
 174   0.0000       0.283899         7.7253 
 175   0.0000       0.285316         7.7638 
 176   0.0000       0.287471         7.8225 
 177   0.0000       0.289915         7.8890 
 178   0.0000       0.292903         7.9703 
 179   0.0000       0.293998         8.0001 
 180   0.0000       0.296085         8.0569 
 181   0.0000       0.296951         8.0804 
 182   0.0000       0.299492         8.1496 
 183   0.0000       0.302776         8.2390 
 184   0.0000       0.304627         8.2893 
 185   0.0000       0.305679         8.3180 
 186   0.0000       0.311135         8.4664 
 187   0.0000       0.313162         8.5216 
 188   0.0000       0.315261         8.5787 
 189   0.0000       0.319761         8.7011 
 190   0.0000       0.323369         8.7993 
 191   0.0000       0.324544         8.8313 
 192   0.0000       0.326466         8.8836 
 193   0.0000       0.331576         9.0226 
 194   0.0000       0.334218         9.0945 
 195   0.0000       0.334708         9.1079 
 196   0.0000       0.337578         9.1860 
 197   0.0000       0.339140         9.2285 
 198   0.0000       0.341269         9.2864 
 199   0.0000       0.343894         9.3578 
 200   0.0000       0.350441         9.5360 
 201   0.0000       0.353897         9.6300 
 202   0.0000       0.356824         9.7097 
 203   0.0000       0.361031         9.8242 
 204   0.0000       0.363699         9.8967 
 205   0.0000       0.365480         9.9452 
 206   0.0000       0.368137        10.0175 
 207   0.0000       0.368979        10.0404 
 208   0.0000       0.372539        10.1373 
 209   0.0000       0.376401        10.2424 
 210   0.0000       0.378828        10.3084 
 211   0.0000       0.380988        10.3672 
 212   0.0000       0.382727        10.4145 
 213   0.0000       0.389217        10.5911 
 214   0.0000       0.391466        10.6523 
 215   0.0000       0.392193        10.6721 
 216   0.0000       0.396835        10.7984 
 217   0.0000       0.398693        10.8490 
 218   0.0000       0.407278        11.0826 
 219   0.0000       0.409300        11.1376 
 220   0.0000       0.413285        11.2460 
 221   0.0000       0.414800        11.2873 
 222   0.0000       0.419677        11.4200 
 223   0.0000       0.423270        11.5178 
 224   0.0000       0.426254        11.5990 
 225   0.0000       0.428574        11.6621 
 226   0.0000       0.431659        11.7460 
 227   0.0000       0.438502        11.9322 
 228   0.0000       0.440312        11.9815 
 229   0.0000       0.442267        12.0347 
 230   0.0000       0.447482        12.1766 
 231   0.0000       0.452287        12.3074 
 232   0.0000       0.453863        12.3502 
 233   0.0000       0.456508        12.4222 
 234   0.0000       0.467892        12.7320 
 235   0.0000       0.470173        12.7941 
 236   0.0000       0.472558        12.8589 
 237   0.0000       0.475083        12.9277 
 238   0.0000       0.478176        13.0118 
 239   0.0000       0.481454        13.1010 
 240   0.0000       0.485064        13.1993 
 241   0.0000       0.487749        13.2723 
 242   0.0000       0.490592        13.3497 
 243   0.0000       0.492183        13.3930 
 244   0.0000       0.501608        13.6495 
 245   0.0000       0.505837        13.7645 
 246   0.0000       0.507516        13.8102 
 247   0.0000       0.508397        13.8342 
 248   0.0000       0.510528        13.8922 
 249   0.0000       0.516790        14.0626 
 250   0.0000       0.523191        14.2367 
 251   0.0000       0.524317        14.2674 
 252   0.0000       0.525579        14.3017 
 253   0.0000       0.529971        14.4212 
 254   0.0000       0.531537        14.4639 
 255   0.0000       0.532091        14.4789 
 256   0.0000       0.537476        14.6255 
 257   0.0000       0.538815        14.6619 
 258   0.0000       0.540869        14.7178 
 259   0.0000       0.544312        14.8115 
 260   0.0000       0.547419        14.8960 
 261   0.0000       0.551285        15.0012 
 262   0.0000       0.552323        15.0295 
 263   0.0000       0.553690        15.0667 
 264   0.0000       0.558356        15.1936 
 265   0.0000       0.559093        15.2137 
 266   0.0000       0.562027        15.2935 
 267   0.0000       0.563766        15.3408 
 268   0.0000       0.565172        15.3791 
 269   0.0000       0.569142        15.4871 
 270   0.0000       0.572439        15.5769 
 271   0.0000       0.574621        15.6362 
 272   0.0000       0.575413        15.6578 
 273   0.0000       0.577882        15.7250 
 274   0.0000       0.579113        15.7585 
 275   0.0000       0.581918        15.8348 
 276   0.0000       0.582543        15.8518 
 277   0.0000       0.585544        15.9335 
 278   0.0000       0.586928        15.9711 
 279   0.0000       0.591630        16.0991 
 280   0.0000       0.593788        16.1578 
 281   0.0000       0.596159        16.2223 
 282   0.0000       0.597263        16.2523 
 283   0.0000       0.600560        16.3421 
 284   0.0000       0.601652        16.3718 
 285   0.0000       0.601949        16.3799 
 286   0.0000       0.603484        16.4216 
 287   0.0000       0.605233        16.4692 
 288   0.0000       0.607374        16.5275 
 289   0.0000       0.607586        16.5333 
 290   0.0000       0.609344        16.5811 
 291   0.0000       0.611980        16.6528 
 292   0.0000       0.612434        16.6652 
 293   0.0000       0.614200        16.7132 
 294   0.0000       0.614244        16.7144 
 295   0.0000       0.616449        16.7744 
 296   0.0000       0.619446        16.8560 
 297   0.0000       0.624285        16.9877 
 298   0.0000       0.624470        16.9927 
 299   0.0000       0.626968        17.0607 
 300   0.0000       0.632090        17.2001 
 301   0.0000       0.633501        17.2384 
 302   0.0000       0.634766        17.2729 
 303   0.0000       0.636575        17.3221 
 304   0.0000       0.639534        17.4026 
 305   0.0000       0.644141        17.5280 
 306   0.0000       0.644443        17.5362 
 307   0.0000       0.645355        17.5610 
 308   0.0000       0.648511        17.6469 
 309   0.0000       0.651374        17.7248 
 310   0.0000       0.654428        17.8079 
 311   0.0000       0.656233        17.8570 
 312   0.0000       0.661877        18.0106 
 313   0.0000       0.664411        18.0796 
 314   0.0000       0.665457        18.1080 
 315   0.0000       0.667573        18.1656 
 316   0.0000       0.672181        18.2910 
 317   0.0000       0.675430        18.3794 
 318   0.0000       0.677515        18.4361 
 319   0.0000       0.679659        18.4945 
 320   0.0000       0.682848        18.5812 
 321   0.0000       0.686103        18.6698 
 322   0.0000       0.688013        18.7218 
 323   0.0000       0.693377        18.8678 
 324   0.0000       0.693907        18.8822 
 325   0.0000       0.695346        18.9213 
 326   0.0000       0.699962        19.0469 
 327   0.0000       0.703219        19.1356 
 328   0.0000       0.706211        19.2170 
 329   0.0000       0.708448        19.2778 
 330   0.0000       0.710646        19.3377 
 331   0.0000       0.713606        19.4182 
 332   0.0000       0.716306        19.4917 
 333   0.0000       0.720134        19.5958 
 334   0.0000       0.722654        19.6644 
 335   0.0000       0.725055        19.7297 
 336   0.0000       0.725974        19.7547 
 337   0.0000       0.729297        19.8452 
 338   0.0000       0.731007        19.8917 
 339   0.0000       0.731593        19.9077 
 340   0.0000       0.736889        20.0518 
 341   0.0000       0.738467        20.0947 
 342   0.0000       0.741209        20.1693 
 343   0.0000       0.745494        20.2859 
 344   0.0000       0.752780        20.4842 
 345   0.0000       0.754381        20.5277 
 346   0.0000       0.755723        20.5643 
 347   0.0000       0.757947        20.6248 
 348   0.0000       0.764010        20.7898 
 349   0.0000       0.765908        20.8414 
 350   0.0000       0.772842        21.0301 
 351   0.0000       0.776640        21.1335 
 352   0.0000       0.781209        21.2578 
 353   0.0000       0.783537        21.3211 
 354   0.0000       0.785717        21.3804 
 355   0.0000       0.791392        21.5349 
 356   0.0000       0.800729        21.7889 
 357   0.0000       0.801132        21.7999 
 358   0.0000       0.807848        21.9827 
 359   0.0000       0.813352        22.1324 
 360   0.0000       0.817160        22.2360 
 361   0.0000       0.823221        22.4010 
 362   0.0000       0.826057        22.4782 
 363   0.0000       0.828000        22.5310 
 364   0.0000       0.833229        22.6733 
 365   0.0000       0.837915        22.8008 
 366   0.0000       0.838549        22.8181 
 367   0.0000       0.842809        22.9340 
 368   0.0000       0.845756        23.0142 
 369   0.0000       0.852627        23.2012 
 370   0.0000       0.854326        23.2474 
 371   0.0000       0.858384        23.3578 
 372   0.0000       0.859836        23.3973 
 373   0.0000       0.864294        23.5186 
 374   0.0000       0.869948        23.6725 
 375   0.0000       0.872081        23.7305 
 376   0.0000       0.879362        23.9286 
 377   0.0000       0.884284        24.0626 
 378   0.0000       0.888878        24.1876 
 379   0.0000       0.888934        24.1891 
 380   0.0000       0.901103        24.5203 
 381   0.0000       0.903982        24.5986 
 382   0.0000       0.906157        24.6578 
 383   0.0000       0.918485        24.9932 
 384   0.0000       0.921317        25.0703 
 385   0.0000       0.924560        25.1586 
 386   0.0000       0.932983        25.3878 
 387   0.0000       0.941682        25.6245 
 388   0.0000       0.952538        25.9199 
 389   0.0000       0.955540        26.0016 
 390   0.0000       0.961064        26.1519 
 391   0.0000       0.969543        26.3826 
 392   0.0000       0.972846        26.4725 
 393   0.0000       0.984992        26.8030 
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 866   0.0000       3.196760        86.9883 
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 980   0.0000       3.640921        99.0745 
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 1007   0.0000       3.759480       102.3007 
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 1025   0.0000       3.831142       104.2507 
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 1040   0.0000       3.883749       105.6822 
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 1053   0.0000       3.996301       108.7449 
 1054   0.0000       4.005076       108.9837 
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 1064   0.0000       4.055640       110.3596 
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 1066   0.0000       4.074115       110.8623 
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 1069   0.0000       4.090051       111.2959 
 1070   0.0000       4.103712       111.6677 
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 1077   0.0000       4.144575       112.7796 
 1078   0.0000       4.146928       112.8436 
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 1080   0.0000       4.157558       113.1329 
 1081   0.0000       4.161837       113.2494 
 1082   0.0000       4.165209       113.3411 
 1083   0.0000       4.167133       113.3935 
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 1088   0.0000       4.186067       113.9087 
 1089   0.0000       4.197008       114.2064 
 1090   0.0000       4.202023       114.3429 
 1091   0.0000       4.206883       114.4751 
 1092   0.0000       4.214462       114.6814 
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 1095   0.0000       4.226692       115.0141 
 1096   0.0000       4.227682       115.0411 
 1097   0.0000       4.232572       115.1741 
 1098   0.0000       4.235462       115.2528 
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 1100   0.0000       4.250576       115.6641 
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 1119   0.0000       4.337564       118.0311 
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 1122   0.0000       4.353892       118.4754 
 1123   0.0000       4.355769       118.5265 
 1124   0.0000       4.357132       118.5636 
 1125   0.0000       4.366124       118.8083 
 1126   0.0000       4.371349       118.9504 
 1127   0.0000       4.379058       119.1602 
 1128   0.0000       4.384144       119.2986 
 1129   0.0000       4.387188       119.3815 
 1130   0.0000       4.391576       119.5009 
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 1133   0.0000       4.410555       120.0173 
 1134   0.0000       4.419913       120.2719 
 1135   0.0000       4.439070       120.7932 
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 1137   0.0000       4.445925       120.9798 
 1138   0.0000       4.450351       121.1002 
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 1144   0.0000       4.484879       122.0398 
 1145   0.0000       4.491557       122.2215 
 1146   0.0000       4.493916       122.2857 
 1147   0.0000       4.503880       122.5568 
 1148   0.0000       4.510845       122.7463 
 1149   0.0000       4.518756       122.9616 
 1150   0.0000       4.525471       123.1443 
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 1160   0.0000       4.593742       125.0021 
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 1166   0.0000       4.621427       125.7554 
 1167   0.0000       4.629850       125.9846 
 1168   0.0000       4.631564       126.0313 
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 1178   0.0000       4.691810       127.6706 
 1179   0.0000       4.714241       128.2810 
 1180   0.0000       4.715820       128.3240 
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 1185   0.0000       4.758969       129.4981 
 1186   0.0000       4.762816       129.6028 
 1187   0.0000       4.768659       129.7618 
 1188   0.0000       4.782298       130.1329 
 1189   0.0000       4.786799       130.2554 
 1190   0.0000       4.790229       130.3487 
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 1193   0.0000       4.806709       130.7972 
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 1195   0.0000       4.827204       131.3549 
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 1197   0.0000       4.841043       131.7315 
 1198   0.0000       4.844823       131.8343 
 1199   0.0000       4.846293       131.8743 
 1200   0.0000       4.850524       131.9895 
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 1203   0.0000       4.914589       133.7328 
 1204   0.0000       4.921448       133.9194 
 1205   0.0000       4.934906       134.2856 
 1206   0.0000       4.938831       134.3924 
 1207   0.0000       4.956178       134.8645 
 1208   0.0000       4.979108       135.4884 
 1209   0.0000       5.015855       136.4883 
 1210   0.0000       5.020093       136.6037 
 1211   0.0000       5.029115       136.8492 
 1212   0.0000       5.031948       136.9263 
 1213   0.0000       5.037489       137.0770 
 1214   0.0000       5.040006       137.1455 
 1215   0.0000       5.044421       137.2657 
 1216   0.0000       5.066485       137.8661 
 1217   0.0000       5.070850       137.9849 
 1218   0.0000       5.088464       138.4641 
 1219   0.0000       5.111293       139.0854 
 1220   0.0000       5.125290       139.4662 
 1221   0.0000       5.133253       139.6829 
 1222   0.0000       5.149247       140.1181 
 1223   0.0000       5.154480       140.2605 
 1224   0.0000       5.176868       140.8697 
 1225   0.0000       5.197083       141.4198 
 1226   0.0000       5.208403       141.7278 
 1227   0.0000       5.215167       141.9119 
 1228   0.0000       5.228867       142.2847 
 1229   0.0000       5.230196       142.3209 
 1230   0.0000       5.235526       142.4659 
 1231   0.0000       5.239568       142.5759 
 1232   0.0000       5.246294       142.7589 
 1233   0.0000       5.249458       142.8450 
 1234   0.0000       5.253560       142.9566 
 1235   0.0000       5.263398       143.2243 
 1236   0.0000       5.273721       143.5052 
 1237   0.0000       5.283591       143.7738 
 1238   0.0000       5.289721       143.9406 
 1239   0.0000       5.291700       143.9945 
 1240   0.0000       5.296863       144.1350 
 1241   0.0000       5.305574       144.3720 
 1242   0.0000       5.311164       144.5241 
 1243   0.0000       5.338181       145.2593 
 1244   0.0000       5.345804       145.4667 
 1245   0.0000       5.351123       145.6115 
 1246   0.0000       5.366398       146.0271 
 1247   0.0000       5.372205       146.1851 
 1248   0.0000       5.379949       146.3959 
 1249   0.0000       5.388955       146.6409 
 1250   0.0000       5.394460       146.7907 
 1251   0.0000       5.405757       147.0981 
 1252   0.0000       5.408854       147.1824 
 1253   0.0000       5.411452       147.2531 
 1254   0.0000       5.423062       147.5690 
 1255   0.0000       5.440779       148.0511 
 1256   0.0000       5.445448       148.1782 
 1257   0.0000       5.455750       148.4585 
 1258   0.0000       5.463676       148.6742 
 1259   0.0000       5.495619       149.5434 
 1260   0.0000      23.239167       632.3699 
 1261   0.0000      23.248208       632.6159 
 1262   0.0000      23.272459       633.2758 
 1263   0.0000      23.284118       633.5931 
 1264   0.0000      23.322649       634.6415 
 1265   0.0000      23.400245       636.7530 
 1266   0.0000      23.507410       639.6692 
 1267   0.0000      23.520002       640.0118 
 1268   0.0000      23.556040       640.9924 
 1269   0.0000      23.562333       641.1637 
 1270   0.0000      23.573549       641.4689 
 1271   0.0000      23.580986       641.6713 
 1272   0.0000      23.587104       641.8377 
 1273   0.0000      23.598286       642.1420 
 1274   0.0000      23.607509       642.3930 
 1275   0.0000      23.608968       642.4327 
 1276   0.0000      23.611001       642.4880 
 1277   0.0000      23.626640       642.9135 
 1278   0.0000      23.633794       643.1082 
 1279   0.0000      23.642596       643.3478 
 1280   0.0000      23.652334       643.6127 
 1281   0.0000      23.673049       644.1764 
 1282   0.0000      23.681436       644.4046 
 1283   0.0000      23.685689       644.5204 
 1284   0.0000      23.694199       644.7519 
 1285   0.0000      23.697613       644.8448 
 1286   0.0000      23.718571       645.4151 
 1287   0.0000      23.738098       645.9465 
 1288   0.0000      23.760889       646.5667 
 1289   0.0000      23.766021       646.7063 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.135739
   1 C :   -0.211183
   2 C :   -0.106459
   3 C :   -0.232576
   4 C :   -0.133573
   5 H :    0.083715
   6 H :    0.080596
   7 H :    0.089974
   8 H :    0.088268
   9 H :    0.072357
  10 H :    0.080760
  11 H :    0.082074
  12 H :    0.083316
  13 H :    0.082985
  14 H :    0.075133
  15 C :   -0.222826
  16 C :   -0.219863
  17 C :   -0.141361
  18 C :   -0.193478
  19 C :   -0.093354
  20 H :    0.098497
  21 H :    0.085443
  22 H :    0.080617
  23 H :    0.071937
  24 H :    0.096162
  25 H :    0.072647
  26 H :    0.091662
  27 H :    0.105799
  28 H :    0.072834
  29 H :    0.095432
  30 C :   -0.136809
  31 C :   -0.155338
  32 C :   -0.114986
  33 C :   -0.170548
  34 C :   -0.198831
  35 H :    0.089836
  36 H :    0.078296
  37 H :    0.081380
  38 H :    0.079645
  39 H :    0.075959
  40 H :    0.079689
  41 H :    0.093012
  42 H :    0.040979
  43 H :    0.075572
  44 H :    0.085534
  45 C :   -0.150543
  46 C :   -0.146405
  47 C :   -0.190336
  48 C :   -0.165115
  49 C :   -0.179459
  50 H :    0.088624
  51 H :    0.070648
  52 H :    0.079847
  53 H :    0.083375
  54 H :    0.082599
  55 H :    0.071093
  56 H :    0.092772
  57 H :    0.082083
  58 H :    0.085237
  59 H :    0.097050
  60 C :   -0.162693
  61 C :   -0.167627
  62 C :   -0.171440
  63 C :   -0.186968
  64 C :   -0.123176
  65 H :    0.078522
  66 H :    0.095672
  67 H :    0.082529
  68 H :    0.089768
  69 H :    0.082931
  70 H :    0.080986
  71 H :    0.090815
  72 H :    0.079041
  73 H :    0.077954
  74 H :    0.053724
  75 C :   -0.220777
  76 C :   -0.161208
  77 C :   -0.120308
  78 C :   -0.164553
  79 C :   -0.155672
  80 H :    0.082519
  81 H :    0.085401
  82 H :    0.084483
  83 H :    0.058836
  84 H :    0.092678
  85 H :    0.077503
  86 H :    0.083463
  87 H :    0.075700
  88 H :    0.079473
  89 H :    0.097768
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242919
   1 C :   -0.226297
   2 C :   -0.232709
   3 C :   -0.250080
   4 C :   -0.239384
   5 H :    0.118186
   6 H :    0.124594
   7 H :    0.116689
   8 H :    0.121281
   9 H :    0.112117
  10 H :    0.126105
  11 H :    0.114707
  12 H :    0.120713
  13 H :    0.114474
  14 H :    0.121809
  15 C :   -0.242741
  16 C :   -0.263852
  17 C :   -0.248218
  18 C :   -0.217011
  19 C :   -0.253752
  20 H :    0.112348
  21 H :    0.125815
  22 H :    0.117387
  23 H :    0.123039
  24 H :    0.127444
  25 H :    0.123991
  26 H :    0.114482
  27 H :    0.119548
  28 H :    0.131707
  29 H :    0.122218
  30 C :   -0.233537
  31 C :   -0.241998
  32 C :   -0.251073
  33 C :   -0.257224
  34 C :   -0.248178
  35 H :    0.122546
  36 H :    0.129807
  37 H :    0.128785
  38 H :    0.120746
  39 H :    0.121915
  40 H :    0.125748
  41 H :    0.121941
  42 H :    0.118967
  43 H :    0.117414
  44 H :    0.124378
  45 C :   -0.248289
  46 C :   -0.236864
  47 C :   -0.262854
  48 C :   -0.253843
  49 C :   -0.231737
  50 H :    0.112678
  51 H :    0.129228
  52 H :    0.120979
  53 H :    0.117206
  54 H :    0.127352
  55 H :    0.119396
  56 H :    0.127861
  57 H :    0.133924
  58 H :    0.132853
  59 H :    0.119328
  60 C :   -0.238472
  61 C :   -0.251835
  62 C :   -0.242781
  63 C :   -0.221489
  64 C :   -0.260422
  65 H :    0.127394
  66 H :    0.127925
  67 H :    0.129623
  68 H :    0.119796
  69 H :    0.118955
  70 H :    0.120669
  71 H :    0.118587
  72 H :    0.110323
  73 H :    0.125099
  74 H :    0.116092
  75 C :   -0.229422
  76 C :   -0.251398
  77 C :   -0.238109
  78 C :   -0.256308
  79 C :   -0.241708
  80 H :    0.123382
  81 H :    0.124347
  82 H :    0.118166
  83 H :    0.113895
  84 H :    0.122389
  85 H :    0.130357
  86 H :    0.123952
  87 H :    0.124825
  88 H :    0.125154
  89 H :    0.111866

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771959  s :     2.771959
      pz      :     1.022039  p :     3.033399
      px      :     1.007628
      py      :     1.003733
      dz2     :     0.043550  d :     0.396902
      dxz     :     0.100880
      dyz     :     0.061423
      dx2y2   :     0.095364
      dxy     :     0.095685
      f0      :     0.003708  f :     0.040660
      f+1     :     0.004963
      f-1     :     0.004192
      f+2     :     0.004333
      f-2     :     0.005615
      f+3     :     0.009724
      f-3     :     0.008124
  1 C s       :     2.798833  s :     2.798833
      pz      :     1.032478  p :     3.023972
      px      :     0.990311
      py      :     1.001183
      dz2     :     0.034921  d :     0.368117
      dxz     :     0.062975
      dyz     :     0.091191
      dx2y2   :     0.092432
      dxy     :     0.086598
      f0      :     0.002900  f :     0.035374
      f+1     :     0.003543
      f-1     :     0.004090
      f+2     :     0.004399
      f-2     :     0.004859
      f+3     :     0.006504
      f-3     :     0.009079
  2 C s       :     2.784440  s :     2.784440
      pz      :     1.029284  p :     3.034844
      px      :     0.987896
      py      :     1.017664
      dz2     :     0.047797  d :     0.375726
      dxz     :     0.064492
      dyz     :     0.081153
      dx2y2   :     0.094549
      dxy     :     0.087736
      f0      :     0.004130  f :     0.037698
      f+1     :     0.003766
      f-1     :     0.003974
      f+2     :     0.004381
      f-2     :     0.005288
      f+3     :     0.007532
      f-3     :     0.008627
  3 C s       :     2.782899  s :     2.782899
      pz      :     1.032725  p :     3.028858
      px      :     0.986190
      py      :     1.009944
      dz2     :     0.041720  d :     0.399227
      dxz     :     0.094976
      dyz     :     0.072168
      dx2y2   :     0.095271
      dxy     :     0.095092
      f0      :     0.003222  f :     0.039095
      f+1     :     0.003707
      f-1     :     0.004569
      f+2     :     0.005696
      f-2     :     0.005258
      f+3     :     0.009512
      f-3     :     0.007131
  4 C s       :     2.770423  s :     2.770423
      pz      :     1.021805  p :     3.028459
      px      :     1.001590
      py      :     1.005064
      dz2     :     0.072423  d :     0.400024
      dxz     :     0.063703
      dyz     :     0.066271
      dx2y2   :     0.107515
      dxy     :     0.090112
      f0      :     0.005849  f :     0.040478
      f+1     :     0.003926
      f-1     :     0.002261
      f+2     :     0.006135
      f-2     :     0.005664
      f+3     :     0.009514
      f-3     :     0.007129
  5 H s       :     0.819144  s :     0.819144
      pz      :     0.028173  p :     0.062670
      px      :     0.020827
      py      :     0.013670
  6 H s       :     0.818913  s :     0.818913
      pz      :     0.025783  p :     0.056493
      px      :     0.017149
      py      :     0.013562
  7 H s       :     0.825900  s :     0.825900
      pz      :     0.025319  p :     0.057411
      px      :     0.016104
      py      :     0.015987
  8 H s       :     0.824174  s :     0.824174
      pz      :     0.024455  p :     0.054545
      px      :     0.011656
      py      :     0.018434
  9 H s       :     0.822966  s :     0.822966
      pz      :     0.031958  p :     0.064917
      px      :     0.016117
      py      :     0.016842
 10 H s       :     0.818654  s :     0.818654
      pz      :     0.023927  p :     0.055240
      px      :     0.014716
      py      :     0.016598
 11 H s       :     0.825301  s :     0.825301
      pz      :     0.028040  p :     0.059992
      px      :     0.017304
      py      :     0.014648
 12 H s       :     0.824885  s :     0.824885
      pz      :     0.020728  p :     0.054402
      px      :     0.022412
      py      :     0.011262
 13 H s       :     0.821563  s :     0.821563
      pz      :     0.020837  p :     0.063963
      px      :     0.013836
      py      :     0.029291
 14 H s       :     0.819416  s :     0.819416
      pz      :     0.031761  p :     0.058775
      px      :     0.012962
      py      :     0.014052
 15 C s       :     2.788336  s :     2.788336
      pz      :     0.985981  p :     3.027450
      px      :     1.016173
      py      :     1.025295
      dz2     :     0.088751  d :     0.389036
      dxz     :     0.080315
      dyz     :     0.073185
      dx2y2   :     0.072319
      dxy     :     0.074467
      f0      :     0.005303  f :     0.037919
      f+1     :     0.004042
      f-1     :     0.008836
      f+2     :     0.006797
      f-2     :     0.004301
      f+3     :     0.005245
      f-3     :     0.003396
 16 C s       :     2.780059  s :     2.780059
      pz      :     0.982199  p :     3.037549
      px      :     1.028632
      py      :     1.026718
      dz2     :     0.094073  d :     0.407097
      dxz     :     0.058914
      dyz     :     0.102405
      dx2y2   :     0.084055
      dxy     :     0.067650
      f0      :     0.006140  f :     0.039147
      f+1     :     0.008284
      f-1     :     0.005236
      f+2     :     0.005026
      f-2     :     0.004285
      f+3     :     0.004346
      f-3     :     0.005830
 17 C s       :     2.802366  s :     2.802366
      pz      :     0.986453  p :     3.022743
      px      :     1.019894
      py      :     1.016395
      dz2     :     0.067468  d :     0.385524
      dxz     :     0.077131
      dyz     :     0.090807
      dx2y2   :     0.058505
      dxy     :     0.091614
      f0      :     0.006198  f :     0.037586
      f+1     :     0.006192
      f-1     :     0.004494
      f+2     :     0.002845
      f-2     :     0.005640
      f+3     :     0.006177
      f-3     :     0.006040
 18 C s       :     2.809865  s :     2.809865
      pz      :     0.986027  p :     3.035720
      px      :     1.025488
      py      :     1.024206
      dz2     :     0.092527  d :     0.338793
      dxz     :     0.059194
      dyz     :     0.065822
      dx2y2   :     0.089013
      dxy     :     0.032236
      f0      :     0.004094  f :     0.032634
      f+1     :     0.006076
      f-1     :     0.006339
      f+2     :     0.003899
      f-2     :     0.006629
      f+3     :     0.004249
      f-3     :     0.001347
 19 C s       :     2.784943  s :     2.784943
      pz      :     0.997539  p :     3.027963
      px      :     1.009298
      py      :     1.021126
      dz2     :     0.064867  d :     0.401195
      dxz     :     0.095448
      dyz     :     0.083157
      dx2y2   :     0.060398
      dxy     :     0.097324
      f0      :     0.005791  f :     0.039651
      f+1     :     0.004665
      f-1     :     0.007230
      f+2     :     0.005075
      f-2     :     0.004948
      f+3     :     0.003376
      f-3     :     0.008565
 20 H s       :     0.827592  s :     0.827592
      pz      :     0.012604  p :     0.060060
      px      :     0.018342
      py      :     0.029114
 21 H s       :     0.822229  s :     0.822229
      pz      :     0.015405  p :     0.051956
      px      :     0.026301
      py      :     0.010250
 22 H s       :     0.822203  s :     0.822203
      pz      :     0.013002  p :     0.060409
      px      :     0.030632
      py      :     0.016775
 23 H s       :     0.819984  s :     0.819984
      pz      :     0.021862  p :     0.056977
      px      :     0.011915
      py      :     0.023200
 24 H s       :     0.822037  s :     0.822037
      pz      :     0.022304  p :     0.050519
      px      :     0.013238
      py      :     0.014977
 25 H s       :     0.820741  s :     0.820741
      pz      :     0.012836  p :     0.055268
      px      :     0.023222
      py      :     0.019209
 26 H s       :     0.824322  s :     0.824322
      pz      :     0.013163  p :     0.061195
      px      :     0.015463
      py      :     0.032569
 27 H s       :     0.820807  s :     0.820807
      pz      :     0.011651  p :     0.059645
      px      :     0.036627
      py      :     0.011367
 28 H s       :     0.814684  s :     0.814684
      pz      :     0.013067  p :     0.053609
      px      :     0.022721
      py      :     0.017821
 29 H s       :     0.821526  s :     0.821526
      pz      :     0.022961  p :     0.056256
      px      :     0.020610
      py      :     0.012686
 30 C s       :     2.785631  s :     2.785631
      pz      :     1.006562  p :     3.019055
      px      :     1.006232
      py      :     1.006261
      dz2     :     0.085764  d :     0.389005
      dxz     :     0.075537
      dyz     :     0.051469
      dx2y2   :     0.069269
      dxy     :     0.106966
      f0      :     0.004253  f :     0.039846
      f+1     :     0.006505
      f-1     :     0.003484
      f+2     :     0.005847
      f-2     :     0.006808
      f+3     :     0.005943
      f-3     :     0.007005
 31 C s       :     2.774997  s :     2.774997
      pz      :     1.011440  p :     3.023223
      px      :     0.996057
      py      :     1.015726
      dz2     :     0.066225  d :     0.401515
      dxz     :     0.064592
      dyz     :     0.099712
      dx2y2   :     0.097549
      dxy     :     0.073437
      f0      :     0.004563  f :     0.042263
      f+1     :     0.004276
      f-1     :     0.007823
      f+2     :     0.006229
      f-2     :     0.004195
      f+3     :     0.008817
      f-3     :     0.006361
 32 C s       :     2.760796  s :     2.760796
      pz      :     1.000886  p :     3.020883
      px      :     1.007339
      py      :     1.012658
      dz2     :     0.093932  d :     0.424425
      dxz     :     0.052575
      dyz     :     0.070129
      dx2y2   :     0.097043
      dxy     :     0.110746
      f0      :     0.006492  f :     0.044969
      f+1     :     0.002381
      f-1     :     0.003671
      f+2     :     0.008321
      f-2     :     0.007962
      f+3     :     0.008727
      f-3     :     0.007416
 33 C s       :     2.759497  s :     2.759497
      pz      :     1.019684  p :     3.033395
      px      :     1.017530
      py      :     0.996181
      dz2     :     0.059034  d :     0.420514
      dxz     :     0.097374
      dyz     :     0.079853
      dx2y2   :     0.101220
      dxy     :     0.083033
      f0      :     0.004570  f :     0.043819
      f+1     :     0.008714
      f-1     :     0.004106
      f+2     :     0.006282
      f-2     :     0.005122
      f+3     :     0.008134
      f-3     :     0.006890
 34 C s       :     2.774957  s :     2.774957
      pz      :     1.022480  p :     3.024269
      px      :     0.992325
      py      :     1.009463
      dz2     :     0.091990  d :     0.406799
      dxz     :     0.039754
      dyz     :     0.084970
      dx2y2   :     0.111581
      dxy     :     0.078504
      f0      :     0.004321  f :     0.042154
      f+1     :     0.003539
      f-1     :     0.007846
      f+2     :     0.005112
      f-2     :     0.006928
      f+3     :     0.007004
      f-3     :     0.007403
 35 H s       :     0.820992  s :     0.820992
      pz      :     0.012346  p :     0.056462
      px      :     0.020235
      py      :     0.023882
 36 H s       :     0.816701  s :     0.816701
      pz      :     0.028591  p :     0.053492
      px      :     0.014072
      py      :     0.010829
 37 H s       :     0.816943  s :     0.816943
      pz      :     0.013711  p :     0.054273
      px      :     0.028409
      py      :     0.012153
 38 H s       :     0.819968  s :     0.819968
      pz      :     0.027656  p :     0.059285
      px      :     0.012687
      py      :     0.018943
 39 H s       :     0.818380  s :     0.818380
      pz      :     0.016733  p :     0.059706
      px      :     0.026396
      py      :     0.016577
 40 H s       :     0.818912  s :     0.818912
      pz      :     0.032269  p :     0.055340
      px      :     0.011518
      py      :     0.011553
 41 H s       :     0.818399  s :     0.818399
      pz      :     0.017729  p :     0.059660
      px      :     0.012463
      py      :     0.029467
 42 H s       :     0.820823  s :     0.820823
      pz      :     0.024268  p :     0.060210
      px      :     0.021202
      py      :     0.014739
 43 H s       :     0.818950  s :     0.818950
      pz      :     0.031969  p :     0.063635
      px      :     0.014054
      py      :     0.017613
 44 H s       :     0.826069  s :     0.826069
      pz      :     0.011013  p :     0.049553
      px      :     0.029369
      py      :     0.009170
 45 C s       :     2.772398  s :     2.772398
      pz      :     1.008909  p :     3.027594
      px      :     1.014887
      py      :     1.003798
      dz2     :     0.094854  d :     0.406768
      dxz     :     0.075210
      dyz     :     0.098978
      dx2y2   :     0.090696
      dxy     :     0.047029
      f0      :     0.007172  f :     0.041530
      f+1     :     0.007765
      f-1     :     0.004867
      f+2     :     0.007198
      f-2     :     0.006587
      f+3     :     0.003187
      f-3     :     0.004754
 46 C s       :     2.773803  s :     2.773803
      pz      :     1.003654  p :     3.025389
      px      :     1.011680
      py      :     1.010056
      dz2     :     0.051140  d :     0.396741
      dxz     :     0.101638
      dyz     :     0.099314
      dx2y2   :     0.054813
      dxy     :     0.089835
      f0      :     0.005757  f :     0.040930
      f+1     :     0.006462
      f-1     :     0.006329
      f+2     :     0.005463
      f-2     :     0.006119
      f+3     :     0.005327
      f-3     :     0.005473
 47 C s       :     2.782015  s :     2.782015
      pz      :     1.016748  p :     3.021483
      px      :     0.996586
      py      :     1.008148
      dz2     :     0.096275  d :     0.416856
      dxz     :     0.097034
      dyz     :     0.081713
      dx2y2   :     0.085757
      dxy     :     0.056078
      f0      :     0.008424  f :     0.042500
      f+1     :     0.004913
      f-1     :     0.007303
      f+2     :     0.007150
      f-2     :     0.007141
      f+3     :     0.004846
      f-3     :     0.002723
 48 C s       :     2.785181  s :     2.785181
      pz      :     1.010387  p :     3.027939
      px      :     1.007261
      py      :     1.010291
      dz2     :     0.089017  d :     0.400206
      dxz     :     0.049571
      dyz     :     0.106232
      dx2y2   :     0.080583
      dxy     :     0.074804
      f0      :     0.006242  f :     0.040517
      f+1     :     0.006779
      f-1     :     0.006000
      f+2     :     0.005199
      f-2     :     0.006453
      f+3     :     0.003597
      f-3     :     0.006247
 49 C s       :     2.792268  s :     2.792268
      pz      :     1.016158  p :     3.018875
      px      :     1.008185
      py      :     0.994532
      dz2     :     0.089711  d :     0.381533
      dxz     :     0.097503
      dyz     :     0.047943
      dx2y2   :     0.064676
      dxy     :     0.081699
      f0      :     0.006243  f :     0.039062
      f+1     :     0.005481
      f-1     :     0.007412
      f+2     :     0.004403
      f-2     :     0.005651
      f+3     :     0.006532
      f-3     :     0.003340
 50 H s       :     0.823266  s :     0.823266
      pz      :     0.013616  p :     0.064056
      px      :     0.034276
      py      :     0.016164
 51 H s       :     0.817116  s :     0.817116
      pz      :     0.015558  p :     0.053656
      px      :     0.011096
      py      :     0.027003
 52 H s       :     0.819495  s :     0.819495
      pz      :     0.020817  p :     0.059525
      px      :     0.019870
      py      :     0.018838
 53 H s       :     0.822325  s :     0.822325
      pz      :     0.017862  p :     0.060469
      px      :     0.020692
      py      :     0.021914
 54 H s       :     0.824428  s :     0.824428
      pz      :     0.013904  p :     0.048221
      px      :     0.025156
      py      :     0.009161
 55 H s       :     0.823719  s :     0.823719
      pz      :     0.011704  p :     0.056885
      px      :     0.014800
      py      :     0.030381
 56 H s       :     0.814067  s :     0.814067
      pz      :     0.012531  p :     0.058072
      px      :     0.031892
      py      :     0.013649
 57 H s       :     0.816528  s :     0.816528
      pz      :     0.021484  p :     0.049548
      px      :     0.009381
      py      :     0.018684
 58 H s       :     0.819946  s :     0.819946
      pz      :     0.008594  p :     0.047202
      px      :     0.013738
      py      :     0.024869
 59 H s       :     0.821439  s :     0.821439
      pz      :     0.026391  p :     0.059233
      px      :     0.020889
      py      :     0.011953
 60 C s       :     2.774855  s :     2.774855
      pz      :     1.013880  p :     3.016436
      px      :     1.019452
      py      :     0.983105
      dz2     :     0.042331  d :     0.405156
      dxz     :     0.075379
      dyz     :     0.090426
      dx2y2   :     0.097037
      dxy     :     0.099983
      f0      :     0.004246  f :     0.042025
      f+1     :     0.004836
      f-1     :     0.004093
      f+2     :     0.006255
      f-2     :     0.004106
      f+3     :     0.007026
      f-3     :     0.011462
 61 C s       :     2.765768  s :     2.765768
      pz      :     1.021247  p :     3.029311
      px      :     1.004162
      py      :     1.003902
      dz2     :     0.046728  d :     0.414276
      dxz     :     0.097804
      dyz     :     0.059255
      dx2y2   :     0.110573
      dxy     :     0.099916
      f0      :     0.004464  f :     0.042480
      f+1     :     0.003801
      f-1     :     0.003495
      f+2     :     0.005212
      f-2     :     0.006856
      f+3     :     0.009283
      f-3     :     0.009370
 62 C s       :     2.778252  s :     2.778252
      pz      :     1.020728  p :     3.024547
      px      :     1.003306
      py      :     1.000513
      dz2     :     0.042372  d :     0.399188
      dxz     :     0.056813
      dyz     :     0.112680
      dx2y2   :     0.097142
      dxy     :     0.090180
      f0      :     0.004179  f :     0.040794
      f+1     :     0.003466
      f-1     :     0.004712
      f+2     :     0.005340
      f-2     :     0.005274
      f+3     :     0.010029
      f-3     :     0.007794
 63 C s       :     2.785668  s :     2.785668
      pz      :     1.033532  p :     3.021550
      px      :     0.987834
      py      :     1.000184
      dz2     :     0.043969  d :     0.377126
      dxz     :     0.080432
      dyz     :     0.069820
      dx2y2   :     0.087286
      dxy     :     0.095619
      f0      :     0.003896  f :     0.037145
      f+1     :     0.003428
      f-1     :     0.004045
      f+2     :     0.004998
      f-2     :     0.004841
      f+3     :     0.008872
      f-3     :     0.007065
 64 C s       :     2.757682  s :     2.757682
      pz      :     1.023112  p :     3.034870
      px      :     1.014858
      py      :     0.996900
      dz2     :     0.042269  d :     0.423468
      dxz     :     0.091599
      dyz     :     0.084257
      dx2y2   :     0.099485
      dxy     :     0.105857
      f0      :     0.004273  f :     0.044402
      f+1     :     0.004282
      f-1     :     0.003865
      f+2     :     0.006096
      f-2     :     0.006684
      f+3     :     0.008223
      f-3     :     0.010979
 65 H s       :     0.814803  s :     0.814803
      pz      :     0.027941  p :     0.057803
      px      :     0.014941
      py      :     0.014921
 66 H s       :     0.820107  s :     0.820107
      pz      :     0.021471  p :     0.051968
      px      :     0.010497
      py      :     0.019999
 67 H s       :     0.817321  s :     0.817321
      pz      :     0.027243  p :     0.053056
      px      :     0.015233
      py      :     0.010579
 68 H s       :     0.817206  s :     0.817206
      pz      :     0.023303  p :     0.062998
      px      :     0.025373
      py      :     0.014322
 69 H s       :     0.822035  s :     0.822035
      pz      :     0.028497  p :     0.059010
      px      :     0.012723
      py      :     0.017790
 70 H s       :     0.823995  s :     0.823995
      pz      :     0.023421  p :     0.055336
      px      :     0.011038
      py      :     0.020878
 71 H s       :     0.825334  s :     0.825334
      pz      :     0.021840  p :     0.056080
      px      :     0.021960
      py      :     0.012279
 72 H s       :     0.826986  s :     0.826986
      pz      :     0.030463  p :     0.062690
      px      :     0.016974
      py      :     0.015253
 73 H s       :     0.817204  s :     0.817204
      pz      :     0.023669  p :     0.057697
      px      :     0.015865
      py      :     0.018164
 74 H s       :     0.820905  s :     0.820905
      pz      :     0.029711  p :     0.063003
      px      :     0.016648
      py      :     0.016643
 75 C s       :     2.806941  s :     2.806941
      pz      :     1.015952  p :     3.021286
      px      :     0.991438
      py      :     1.013897
      dz2     :     0.042906  d :     0.366801
      dxz     :     0.068592
      dyz     :     0.088901
      dx2y2   :     0.086843
      dxy     :     0.079559
      f0      :     0.002915  f :     0.034393
      f+1     :     0.004222
      f-1     :     0.005047
      f+2     :     0.003597
      f-2     :     0.004280
      f+3     :     0.005669
      f-3     :     0.008664
 76 C s       :     2.766257  s :     2.766257
      pz      :     1.021897  p :     3.036871
      px      :     1.007200
      py      :     1.007774
      dz2     :     0.117404  d :     0.407135
      dxz     :     0.032611
      dyz     :     0.072283
      dx2y2   :     0.111260
      dxy     :     0.073577
      f0      :     0.005133  f :     0.041134
      f+1     :     0.003056
      f-1     :     0.005183
      f+2     :     0.007163
      f-2     :     0.006390
      f+3     :     0.007929
      f-3     :     0.006280
 77 C s       :     2.763024  s :     2.763024
      pz      :     1.016529  p :     3.020954
      px      :     1.004586
      py      :     0.999839
      dz2     :     0.068178  d :     0.411756
      dxz     :     0.091978
      dyz     :     0.063240
      dx2y2   :     0.109292
      dxy     :     0.079068
      f0      :     0.004016  f :     0.042375
      f+1     :     0.008737
      f-1     :     0.003606
      f+2     :     0.005633
      f-2     :     0.004864
      f+3     :     0.008203
      f-3     :     0.007316
 78 C s       :     2.761753  s :     2.761753
      pz      :     1.010798  p :     3.023867
      px      :     0.994186
      py      :     1.018883
      dz2     :     0.095804  d :     0.426269
      dxz     :     0.056683
      dyz     :     0.060683
      dx2y2   :     0.095810
      dxy     :     0.117289
      f0      :     0.006348  f :     0.044419
      f+1     :     0.002310
      f-1     :     0.004244
      f+2     :     0.007384
      f-2     :     0.007098
      f+3     :     0.009369
      f-3     :     0.007667
 79 C s       :     2.782380  s :     2.782380
      pz      :     1.021091  p :     3.027173
      px      :     0.976603
      py      :     1.029479
      dz2     :     0.047056  d :     0.392614
      dxz     :     0.083632
      dyz     :     0.085359
      dx2y2   :     0.091029
      dxy     :     0.085539
      f0      :     0.002932  f :     0.039542
      f+1     :     0.004985
      f-1     :     0.005705
      f+2     :     0.005378
      f-2     :     0.004036
      f+3     :     0.010123
      f-3     :     0.006383
 80 H s       :     0.819689  s :     0.819689
      pz      :     0.024240  p :     0.056928
      px      :     0.017851
      py      :     0.014838
 81 H s       :     0.823179  s :     0.823179
      pz      :     0.025848  p :     0.052474
      px      :     0.010200
      py      :     0.016426
 82 H s       :     0.822761  s :     0.822761
      pz      :     0.033468  p :     0.059072
      px      :     0.013473
      py      :     0.012131
 83 H s       :     0.822005  s :     0.822005
      pz      :     0.016017  p :     0.064101
      px      :     0.034104
      py      :     0.013979
 84 H s       :     0.819516  s :     0.819516
      pz      :     0.016281  p :     0.058095
      px      :     0.012570
      py      :     0.029244
 85 H s       :     0.810430  s :     0.810430
      pz      :     0.028184  p :     0.059212
      px      :     0.017748
      py      :     0.013281
 86 H s       :     0.819600  s :     0.819600
      pz      :     0.015488  p :     0.056448
      px      :     0.025307
      py      :     0.015652
 87 H s       :     0.816455  s :     0.816455
      pz      :     0.032577  p :     0.058719
      px      :     0.012795
      py      :     0.013348
 88 H s       :     0.821788  s :     0.821788
      pz      :     0.025603  p :     0.053058
      px      :     0.016624
      py      :     0.010831
 89 H s       :     0.826051  s :     0.826051
      pz      :     0.023536  p :     0.062083
      px      :     0.016408
      py      :     0.022138


                      *****************************
                      * 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      6.1357     6.0000    -0.1357     3.8955     3.8955     0.0000
  1 C      6.2112     6.0000    -0.2112     3.9157     3.9157     0.0000
  2 C      6.1065     6.0000    -0.1065     3.8491     3.8491    -0.0000
  3 C      6.2326     6.0000    -0.2326     3.8919     3.8919     0.0000
  4 C      6.1336     6.0000    -0.1336     3.8784     3.8784     0.0000
  5 H      0.9163     1.0000     0.0837     0.9793     0.9793     0.0000
  6 H      0.9194     1.0000     0.0806     0.9756     0.9756     0.0000
  7 H      0.9100     1.0000     0.0900     0.9724     0.9724     0.0000
  8 H      0.9117     1.0000     0.0883     0.9726     0.9726    -0.0000
  9 H      0.9276     1.0000     0.0724     0.9904     0.9904    -0.0000
 10 H      0.9192     1.0000     0.0808     0.9774     0.9774    -0.0000
 11 H      0.9179     1.0000     0.0821     0.9700     0.9700    -0.0000
 12 H      0.9167     1.0000     0.0833     0.9713     0.9713     0.0000
 13 H      0.9170     1.0000     0.0830     0.9775     0.9775    -0.0000
 14 H      0.9249     1.0000     0.0751     0.9759     0.9759     0.0000
 15 C      6.2228     6.0000    -0.2228     3.9235     3.9235    -0.0000
 16 C      6.2199     6.0000    -0.2199     3.8893     3.8893    -0.0000
 17 C      6.1414     6.0000    -0.1414     3.8779     3.8779    -0.0000
 18 C      6.1935     6.0000    -0.1935     3.9590     3.9590    -0.0000
 19 C      6.0934     6.0000    -0.0934     3.8513     3.8513    -0.0000
 20 H      0.9015     1.0000     0.0985     0.9674     0.9674     0.0000
 21 H      0.9146     1.0000     0.0854     0.9748     0.9748    -0.0000
 22 H      0.9194     1.0000     0.0806     0.9731     0.9731    -0.0000
 23 H      0.9281     1.0000     0.0719     0.9774     0.9774     0.0000
 24 H      0.9038     1.0000     0.0962     0.9664     0.9664     0.0000
 25 H      0.9274     1.0000     0.0726     0.9730     0.9730     0.0000
 26 H      0.9083     1.0000     0.0917     0.9774     0.9774    -0.0000
 27 H      0.8942     1.0000     0.1058     0.9744     0.9744    -0.0000
 28 H      0.9272     1.0000     0.0728     0.9845     0.9845    -0.0000
 29 H      0.9046     1.0000     0.0954     0.9753     0.9753    -0.0000
 30 C      6.1368     6.0000    -0.1368     3.9056     3.9056     0.0000
 31 C      6.1553     6.0000    -0.1553     3.9308     3.9308     0.0000
 32 C      6.1150     6.0000    -0.1150     3.8691     3.8691     0.0000
 33 C      6.1705     6.0000    -0.1705     3.8557     3.8557    -0.0000
 34 C      6.1988     6.0000    -0.1988     3.8949     3.8949     0.0000
 35 H      0.9102     1.0000     0.0898     0.9785     0.9785     0.0000
 36 H      0.9217     1.0000     0.0783     0.9759     0.9759     0.0000
 37 H      0.9186     1.0000     0.0814     0.9770     0.9770     0.0000
 38 H      0.9204     1.0000     0.0796     0.9780     0.9780     0.0000
 39 H      0.9240     1.0000     0.0760     0.9780     0.9780     0.0000
 40 H      0.9203     1.0000     0.0797     0.9748     0.9748     0.0000
 41 H      0.9070     1.0000     0.0930     0.9663     0.9663    -0.0000
 42 H      0.9590     1.0000     0.0410     0.9819     0.9819     0.0000
 43 H      0.9244     1.0000     0.0756     0.9761     0.9761     0.0000
 44 H      0.9145     1.0000     0.0855     0.9707     0.9707     0.0000
 45 C      6.1505     6.0000    -0.1505     3.8872     3.8872     0.0000
 46 C      6.1464     6.0000    -0.1464     3.9097     3.9097    -0.0000
 47 C      6.1903     6.0000    -0.1903     3.8513     3.8513    -0.0000
 48 C      6.1651     6.0000    -0.1651     3.8419     3.8419    -0.0000
 49 C      6.1795     6.0000    -0.1795     3.9253     3.9253     0.0000
 50 H      0.9114     1.0000     0.0886     0.9751     0.9751     0.0000
 51 H      0.9294     1.0000     0.0706     0.9756     0.9756     0.0000
 52 H      0.9202     1.0000     0.0798     0.9757     0.9757     0.0000
 53 H      0.9166     1.0000     0.0834     0.9800     0.9800     0.0000
 54 H      0.9174     1.0000     0.0826     0.9746     0.9746    -0.0000
 55 H      0.9289     1.0000     0.0711     0.9732     0.9732     0.0000
 56 H      0.9072     1.0000     0.0928     0.9740     0.9740    -0.0000
 57 H      0.9179     1.0000     0.0821     0.9724     0.9724     0.0000
 58 H      0.9148     1.0000     0.0852     0.9714     0.9714    -0.0000
 59 H      0.9029     1.0000     0.0971     0.9782     0.9782    -0.0000
 60 C      6.1627     6.0000    -0.1627     3.9067     3.9067    -0.0000
 61 C      6.1676     6.0000    -0.1676     3.8948     3.8948     0.0000
 62 C      6.1714     6.0000    -0.1714     3.8768     3.8768     0.0000
 63 C      6.1870     6.0000    -0.1870     3.8888     3.8888    -0.0000
 64 C      6.1232     6.0000    -0.1232     3.8644     3.8644     0.0000
 65 H      0.9215     1.0000     0.0785     0.9744     0.9744     0.0000
 66 H      0.9043     1.0000     0.0957     0.9724     0.9724    -0.0000
 67 H      0.9175     1.0000     0.0825     0.9733     0.9733     0.0000
 68 H      0.9102     1.0000     0.0898     0.9756     0.9756     0.0000
 69 H      0.9171     1.0000     0.0829     0.9740     0.9740     0.0000
 70 H      0.9190     1.0000     0.0810     0.9725     0.9725     0.0000
 71 H      0.9092     1.0000     0.0908     0.9724     0.9724    -0.0000
 72 H      0.9210     1.0000     0.0790     0.9719     0.9719     0.0000
 73 H      0.9220     1.0000     0.0780     0.9769     0.9769     0.0000
 74 H      0.9463     1.0000     0.0537     0.9906     0.9906     0.0000
 75 C      6.2208     6.0000    -0.2208     3.8857     3.8857     0.0000
 76 C      6.1612     6.0000    -0.1612     3.9253     3.9253    -0.0000
 77 C      6.1203     6.0000    -0.1203     3.9163     3.9163    -0.0000
 78 C      6.1646     6.0000    -0.1646     3.9231     3.9231    -0.0000
 79 C      6.1557     6.0000    -0.1557     3.8814     3.8814     0.0000
 80 H      0.9175     1.0000     0.0825     0.9794     0.9794     0.0000
 81 H      0.9146     1.0000     0.0854     0.9723     0.9723     0.0000
 82 H      0.9155     1.0000     0.0845     0.9758     0.9758    -0.0000
 83 H      0.9412     1.0000     0.0588     0.9860     0.9860    -0.0000
 84 H      0.9073     1.0000     0.0927     0.9770     0.9770     0.0000
 85 H      0.9225     1.0000     0.0775     0.9779     0.9779     0.0000
 86 H      0.9165     1.0000     0.0835     0.9733     0.9733    -0.0000
 87 H      0.9243     1.0000     0.0757     0.9750     0.9750     0.0000
 88 H      0.9205     1.0000     0.0795     0.9736     0.9736     0.0000
 89 H      0.9022     1.0000     0.0978     0.9728     0.9728     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9725 B(  0-C ,  4-C ) :   0.9749 B(  0-C ,  5-H ) :   0.9924 
B(  0-C ,  6-H ) :   0.9891 B(  1-C ,  2-C ) :   0.9655 B(  1-C ,  7-H ) :   0.9918 
B(  1-C ,  8-H ) :   0.9930 B(  2-C ,  3-C ) :   0.9587 B(  2-C ,  9-H ) :   0.9926 
B(  2-C , 10-H ) :   0.9897 B(  3-C ,  4-C ) :   0.9603 B(  3-C , 11-H ) :   0.9967 
B(  3-C , 12-H ) :   0.9945 B(  4-C , 13-H ) :   0.9915 B(  4-C , 14-H ) :   0.9963 
B( 15-C , 16-C ) :   0.9830 B( 15-C , 19-C ) :   0.9659 B( 15-C , 20-H ) :   0.9923 
B( 15-C , 21-H ) :   0.9961 B( 16-C , 17-C ) :   0.9559 B( 16-C , 22-H ) :   0.9921 
B( 16-C , 23-H ) :   0.9855 B( 17-C , 18-C ) :   0.9982 B( 17-C , 24-H ) :   0.9816 
B( 17-C , 25-H ) :   0.9941 B( 18-C , 19-C ) :   0.9772 B( 18-C , 26-H ) :   0.9856 
B( 18-C , 27-H ) :   0.9829 B( 19-C , 28-H ) :   0.9938 B( 19-C , 29-H ) :   0.9876 
B( 30-C , 31-C ) :   0.9908 B( 30-C , 34-C ) :   0.9710 B( 30-C , 35-H ) :   0.9869 
B( 30-C , 36-H ) :   0.9904 B( 31-C , 32-C ) :   0.9815 B( 31-C , 37-H ) :   0.9940 
B( 31-C , 38-H ) :   0.9897 B( 32-C , 33-C ) :   0.9408 B( 32-C , 39-H ) :   0.9957 
B( 32-C , 40-H ) :   0.9915 B( 33-C , 34-C ) :   0.9621 B( 33-C , 41-H ) :   0.9930 
B( 33-C , 42-H ) :   1.0006 B( 34-C , 43-H ) :   1.0012 B( 34-C , 44-H ) :   0.9864 
B( 45-C , 46-C ) :   0.9735 B( 45-C , 49-C ) :   0.9788 B( 45-C , 50-H ) :   0.9867 
B( 45-C , 51-H ) :   0.9962 B( 46-C , 47-C ) :   0.9712 B( 46-C , 52-H ) :   0.9987 
B( 46-C , 53-H ) :   0.9896 B( 47-C , 48-C ) :   0.9422 B( 47-C , 54-H ) :   0.9910 
B( 47-C , 55-H ) :   0.9956 B( 48-C , 49-C ) :   0.9685 B( 48-C , 56-H ) :   0.9901 
B( 48-C , 57-H ) :   0.9907 B( 49-C , 58-H ) :   0.9936 B( 49-C , 59-H ) :   0.9864 
B( 60-C , 61-C ) :   0.9730 B( 60-C , 64-C ) :   0.9627 B( 60-C , 65-H ) :   0.9984 
B( 60-C , 66-H ) :   0.9894 B( 61-C , 62-C ) :   0.9627 B( 61-C , 67-H ) :   0.9932 
B( 61-C , 68-H ) :   0.9921 B( 62-C , 63-C ) :   0.9662 B( 62-C , 69-H ) :   0.9945 
B( 62-C , 70-H ) :   0.9943 B( 63-C , 64-C ) :   0.9556 B( 63-C , 71-H ) :   0.9888 
B( 63-C , 72-H ) :   0.9999 B( 64-C , 73-H ) :   0.9923 B( 64-C , 74-H ) :   1.0040 
B( 75-C , 76-C ) :   0.9868 B( 75-C , 79-C ) :   0.9570 B( 75-C , 80-H ) :   0.9891 
B( 75-C , 81-H ) :   0.9821 B( 76-C , 77-C ) :   0.9764 B( 76-C , 82-H ) :   0.9899 
B( 76-C , 83-H ) :   1.0008 B( 77-C , 78-C ) :   0.9853 B( 77-C , 84-H ) :   0.9875 
B( 77-C , 85-H ) :   0.9982 B( 78-C , 79-C ) :   0.9781 B( 78-C , 86-H ) :   0.9944 
B( 78-C , 87-H ) :   0.9947 B( 79-C , 88-H ) :   0.9868 B( 79-C , 89-H ) :   0.9968 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.375 sec
Sum of individual times     ....     226.353 sec  ( 98.3%)

Fock matrix formation       ....     212.269 sec  ( 92.1%)
  Split-RI-J                ....      19.715 sec  (  9.3% of F)
  Chain of spheres X        ....     191.656 sec  ( 90.3% of F)
Diagonalization             ....       2.162 sec  (  0.9%)
Density matrix formation    ....       0.329 sec  (  0.1%)
Population analysis         ....       0.520 sec  (  0.2%)
Initial guess               ....       2.042 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.718 sec  (  0.7%)
SOSCF solution              ....       1.929 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 287.7 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 (    0.150 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.844 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 (    1.661 sec)
  Aux angular momentum 1               ... done (    2.595 sec)
  Aux angular momentum 2               ... done (    2.728 sec)
  Aux angular momentum 3               ... done (    1.792 sec)
  Aux angular momentum 4               ... done (    0.739 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.799 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.954 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.898 sec

  Phase 2 completed in     8.436 sec
RI-Integral transformation completed in    18.244 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 =  1255.498 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071765129 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24158
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4110.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6656e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.5186e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   7.7247e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4455e-03 (   9.0 sec)
     CP-SCF ITERATION   4:   3.9365e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   9.1733e-05 (   9.0 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   404696
Total number of batches                      ...     6372
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4497
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 :   -0.143141
   1 C :   -0.218964
   2 C :   -0.112975
   3 C :   -0.240643
   4 C :   -0.140884
   5 H :    0.087595
   6 H :    0.084308
   7 H :    0.093646
   8 H :    0.091908
   9 H :    0.075764
  10 H :    0.084565
  11 H :    0.085774
  12 H :    0.087060
  13 H :    0.086801
  14 H :    0.078837
  15 C :   -0.230349
  16 C :   -0.227515
  17 C :   -0.149358
  18 C :   -0.201889
  19 C :   -0.102212
  20 H :    0.102250
  21 H :    0.089604
  22 H :    0.084737
  23 H :    0.075848
  24 H :    0.100480
  25 H :    0.076653
  26 H :    0.095893
  27 H :    0.109041
  28 H :    0.077192
  29 H :    0.099507
  30 C :   -0.144945
  31 C :   -0.162705
  32 C :   -0.123792
  33 C :   -0.177515
  34 C :   -0.205905
  35 H :    0.093650
  36 H :    0.082205
  37 H :    0.085211
  38 H :    0.083434
  39 H :    0.079885
  40 H :    0.083577
  41 H :    0.096889
  42 H :    0.044713
  43 H :    0.079388
  44 H :    0.089395
  45 C :   -0.157980
  46 C :   -0.154035
  47 C :   -0.198878
  48 C :   -0.172320
  49 C :   -0.187665
  50 H :    0.092390
  51 H :    0.074527
  52 H :    0.083786
  53 H :    0.087200
  54 H :    0.086616
  55 H :    0.075198
  56 H :    0.096921
  57 H :    0.086203
  58 H :    0.089125
  59 H :    0.100815
  60 C :   -0.170137
  61 C :   -0.174847
  62 C :   -0.179112
  63 C :   -0.194712
  64 C :   -0.130471
  65 H :    0.082217
  66 H :    0.099397
  67 H :    0.086216
  68 H :    0.093466
  69 H :    0.086896
  70 H :    0.084711
  71 H :    0.094704
  72 H :    0.082596
  73 H :    0.081848
  74 H :    0.057015
  75 C :   -0.228627
  76 C :   -0.168481
  77 C :   -0.127960
  78 C :   -0.172234
  79 C :   -0.164379
  80 H :    0.086403
  81 H :    0.089708
  82 H :    0.088285
  83 H :    0.062552
  84 H :    0.096507
  85 H :    0.081395
  86 H :    0.087339
  87 H :    0.079507
  88 H :    0.083475
  89 H :    0.101803
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245944
   1 C :   -0.230476
   2 C :   -0.236063
   3 C :   -0.253820
   4 C :   -0.242547
   5 H :    0.119941
   6 H :    0.126281
   7 H :    0.118537
   8 H :    0.123094
   9 H :    0.113874
  10 H :    0.127860
  11 H :    0.116410
  12 H :    0.122453
  13 H :    0.116225
  14 H :    0.123432
  15 C :   -0.246476
  16 C :   -0.267053
  17 C :   -0.252054
  18 C :   -0.221303
  19 C :   -0.257037
  20 H :    0.114161
  21 H :    0.127621
  22 H :    0.119143
  23 H :    0.124783
  24 H :    0.129360
  25 H :    0.125742
  26 H :    0.116419
  27 H :    0.121384
  28 H :    0.133418
  29 H :    0.124066
  30 C :   -0.237224
  31 C :   -0.245391
  32 C :   -0.254120
  33 C :   -0.260253
  34 C :   -0.251682
  35 H :    0.124372
  36 H :    0.131507
  37 H :    0.130468
  38 H :    0.122456
  39 H :    0.123518
  40 H :    0.127368
  41 H :    0.123650
  42 H :    0.120416
  43 H :    0.119029
  44 H :    0.126165
  45 C :   -0.251434
  46 C :   -0.240200
  47 C :   -0.266450
  48 C :   -0.257286
  49 C :   -0.235558
  50 H :    0.114455
  51 H :    0.130835
  52 H :    0.122637
  53 H :    0.118998
  54 H :    0.129113
  55 H :    0.121118
  56 H :    0.129617
  57 H :    0.135746
  58 H :    0.134594
  59 H :    0.121228
  60 C :   -0.242021
  61 C :   -0.254862
  62 C :   -0.246258
  63 C :   -0.225540
  64 C :   -0.263062
  65 H :    0.128973
  66 H :    0.129689
  67 H :    0.131244
  68 H :    0.121465
  69 H :    0.120675
  70 H :    0.122368
  71 H :    0.120415
  72 H :    0.111980
  73 H :    0.126693
  74 H :    0.117622
  75 C :   -0.234060
  76 C :   -0.254415
  77 C :   -0.241201
  78 C :   -0.259218
  79 C :   -0.245328
  80 H :    0.125315
  81 H :    0.126285
  82 H :    0.119883
  83 H :    0.115552
  84 H :    0.124139
  85 H :    0.131926
  86 H :    0.125624
  87 H :    0.126398
  88 H :    0.126878
  89 H :    0.113724

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770202  s :     2.770202
      pz      :     1.014748  p :     3.007131
      px      :     0.998685
      py      :     0.993699
      dz2     :     0.049493  d :     0.422138
      dxz     :     0.105605
      dyz     :     0.066341
      dx2y2   :     0.099925
      dxy     :     0.100773
      f0      :     0.004417  f :     0.046473
      f+1     :     0.005921
      f-1     :     0.004984
      f+2     :     0.005075
      f-2     :     0.006400
      f+3     :     0.010589
      f-3     :     0.009088
  1 C s       :     2.797115  s :     2.797115
      pz      :     1.025285  p :     2.998398
      px      :     0.980887
      py      :     0.992226
      dz2     :     0.040988  d :     0.393952
      dxz     :     0.068025
      dyz     :     0.096016
      dx2y2   :     0.097759
      dxy     :     0.091164
      f0      :     0.003575  f :     0.041010
      f+1     :     0.004318
      f-1     :     0.004972
      f+2     :     0.005198
      f-2     :     0.005578
      f+3     :     0.007529
      f-3     :     0.009839
  2 C s       :     2.782725  s :     2.782725
      pz      :     1.021745  p :     3.008430
      px      :     0.978473
      py      :     1.008212
      dz2     :     0.053795  d :     0.401498
      dxz     :     0.069596
      dyz     :     0.086018
      dx2y2   :     0.099950
      dxy     :     0.092139
      f0      :     0.004855  f :     0.043411
      f+1     :     0.004620
      f-1     :     0.004881
      f+2     :     0.005140
      f-2     :     0.005967
      f+3     :     0.008514
      f-3     :     0.009433
  3 C s       :     2.781138  s :     2.781138
      pz      :     1.025441  p :     3.003004
      px      :     0.977658
      py      :     0.999905
      dz2     :     0.047652  d :     0.424792
      dxz     :     0.099926
      dyz     :     0.076967
      dx2y2   :     0.100203
      dxy     :     0.100044
      f0      :     0.003944  f :     0.044886
      f+1     :     0.004540
      f-1     :     0.005343
      f+2     :     0.006472
      f-2     :     0.006085
      f+3     :     0.010350
      f-3     :     0.008152
  4 C s       :     2.768634  s :     2.768634
      pz      :     1.014434  p :     3.002383
      px      :     0.991476
      py      :     0.996473
      dz2     :     0.077905  d :     0.425234
      dxz     :     0.068549
      dyz     :     0.071597
      dx2y2   :     0.111589
      dxy     :     0.095594
      f0      :     0.006692  f :     0.046296
      f+1     :     0.004721
      f-1     :     0.003094
      f+2     :     0.006832
      f-2     :     0.006432
      f+3     :     0.010278
      f-3     :     0.008247
  5 H s       :     0.811859  s :     0.811859
      pz      :     0.030393  p :     0.068200
      px      :     0.022747
      py      :     0.015059
  6 H s       :     0.811652  s :     0.811652
      pz      :     0.028036  p :     0.062067
      px      :     0.018948
      py      :     0.015083
  7 H s       :     0.818502  s :     0.818502
      pz      :     0.027465  p :     0.062961
      px      :     0.017795
      py      :     0.017700
  8 H s       :     0.816791  s :     0.816791
      pz      :     0.026625  p :     0.060115
      px      :     0.013104
      py      :     0.020386
  9 H s       :     0.815600  s :     0.815600
      pz      :     0.034420  p :     0.070526
      px      :     0.017663
      py      :     0.018443
 10 H s       :     0.811305  s :     0.811305
      pz      :     0.026071  p :     0.060834
      px      :     0.016365
      py      :     0.018398
 11 H s       :     0.817917  s :     0.817917
      pz      :     0.030386  p :     0.065673
      px      :     0.019042
      py      :     0.016246
 12 H s       :     0.817528  s :     0.817528
      pz      :     0.022589  p :     0.060019
      px      :     0.024716
      py      :     0.012714
 13 H s       :     0.814258  s :     0.814258
      pz      :     0.022521  p :     0.069517
      px      :     0.015196
      py      :     0.031800
 14 H s       :     0.812118  s :     0.812118
      pz      :     0.034523  p :     0.064450
      px      :     0.014373
      py      :     0.015554
 15 C s       :     2.786651  s :     2.786651
      pz      :     0.976503  p :     3.001112
      px      :     1.008345
      py      :     1.016264
      dz2     :     0.094003  d :     0.415004
      dxz     :     0.085174
      dyz     :     0.078357
      dx2y2   :     0.077528
      dxy     :     0.079942
      f0      :     0.006319  f :     0.043710
      f+1     :     0.004810
      f-1     :     0.009631
      f+2     :     0.007514
      f-2     :     0.005091
      f+3     :     0.006208
      f-3     :     0.004137
 16 C s       :     2.778332  s :     2.778332
      pz      :     0.972973  p :     3.010768
      px      :     1.019878
      py      :     1.017917
      dz2     :     0.099537  d :     0.432910
      dxz     :     0.064136
      dyz     :     0.106938
      dx2y2   :     0.088787
      dxy     :     0.073512
      f0      :     0.007105  f :     0.045043
      f+1     :     0.009061
      f-1     :     0.006186
      f+2     :     0.005739
      f-2     :     0.005069
      f+3     :     0.005146
      f-3     :     0.006736
 17 C s       :     2.800677  s :     2.800677
      pz      :     0.977812  p :     2.996576
      px      :     1.011031
      py      :     1.007732
      dz2     :     0.073050  d :     0.411489
      dxz     :     0.082331
      dyz     :     0.095717
      dx2y2   :     0.063421
      dxy     :     0.096970
      f0      :     0.006921  f :     0.043313
      f+1     :     0.006981
      f-1     :     0.005402
      f+2     :     0.003536
      f-2     :     0.006665
      f+3     :     0.006919
      f-3     :     0.006889
 18 C s       :     2.808253  s :     2.808253
      pz      :     0.976315  p :     3.009293
      px      :     1.017161
      py      :     1.015817
      dz2     :     0.097074  d :     0.365587
      dxz     :     0.064720
      dyz     :     0.071413
      dx2y2   :     0.093973
      dxy     :     0.038407
      f0      :     0.004815  f :     0.038171
      f+1     :     0.006904
      f-1     :     0.007220
      f+2     :     0.004628
      f-2     :     0.007397
      f+3     :     0.005119
      f-3     :     0.002087
 19 C s       :     2.783250  s :     2.783250
      pz      :     0.988789  p :     3.001444
      px      :     1.001039
      py      :     1.011616
      dz2     :     0.070001  d :     0.426856
      dxz     :     0.100548
      dyz     :     0.088419
      dx2y2   :     0.065524
      dxy     :     0.102364
      f0      :     0.006518  f :     0.045486
      f+1     :     0.005490
      f-1     :     0.007975
      f+2     :     0.005889
      f-2     :     0.006086
      f+3     :     0.004244
      f-3     :     0.009284
 20 H s       :     0.820080  s :     0.820080
      pz      :     0.014031  p :     0.065759
      px      :     0.020067
      py      :     0.031662
 21 H s       :     0.814706  s :     0.814706
      pz      :     0.017192  p :     0.057673
      px      :     0.028808
      py      :     0.011673
 22 H s       :     0.814652  s :     0.814652
      pz      :     0.014429  p :     0.066205
      px      :     0.033411
      py      :     0.018364
 23 H s       :     0.812468  s :     0.812468
      pz      :     0.024041  p :     0.062749
      px      :     0.013318
      py      :     0.025390
 24 H s       :     0.814563  s :     0.814563
      pz      :     0.024594  p :     0.056077
      px      :     0.014756
      py      :     0.016728
 25 H s       :     0.813155  s :     0.813155
      pz      :     0.014430  p :     0.061103
      px      :     0.025571
      py      :     0.021102
 26 H s       :     0.816786  s :     0.816786
      pz      :     0.014537  p :     0.066795
      px      :     0.016957
      py      :     0.035301
 27 H s       :     0.813425  s :     0.813425
      pz      :     0.013053  p :     0.065191
      px      :     0.039380
      py      :     0.012757
 28 H s       :     0.807189  s :     0.807189
      pz      :     0.014688  p :     0.059393
      px      :     0.024926
      py      :     0.019779
 29 H s       :     0.814043  s :     0.814043
      pz      :     0.025172  p :     0.061892
      px      :     0.022575
      py      :     0.014145
 30 C s       :     2.783917  s :     2.783917
      pz      :     0.998625  p :     2.993327
      px      :     0.997248
      py      :     0.997454
      dz2     :     0.090776  d :     0.414390
      dxz     :     0.081024
      dyz     :     0.056556
      dx2y2   :     0.074366
      dxy     :     0.111668
      f0      :     0.005061  f :     0.045591
      f+1     :     0.007450
      f-1     :     0.004221
      f+2     :     0.006612
      f-2     :     0.007528
      f+3     :     0.006958
      f-3     :     0.007761
 31 C s       :     2.773258  s :     2.773258
      pz      :     1.003153  p :     2.997294
      px      :     0.987774
      py      :     1.006367
      dz2     :     0.071318  d :     0.426754
      dxz     :     0.070347
      dyz     :     0.104187
      dx2y2   :     0.102903
      dxy     :     0.077999
      f0      :     0.005336  f :     0.048086
      f+1     :     0.005077
      f-1     :     0.008613
      f+2     :     0.007356
      f-2     :     0.004918
      f+3     :     0.009565
      f-3     :     0.007220
 32 C s       :     2.759024  s :     2.759024
      pz      :     0.993385  p :     2.994814
      px      :     0.998731
      py      :     1.002698
      dz2     :     0.098964  d :     0.449381
      dxz     :     0.058180
      dyz     :     0.075162
      dx2y2   :     0.102027
      dxy     :     0.115049
      f0      :     0.007484  f :     0.050902
      f+1     :     0.003132
      f-1     :     0.004481
      f+2     :     0.009062
      f-2     :     0.008696
      f+3     :     0.009519
      f-3     :     0.008527
 33 C s       :     2.757720  s :     2.757720
      pz      :     1.011141  p :     3.006662
      px      :     1.007999
      py      :     0.987521
      dz2     :     0.064249  d :     0.446090
      dxz     :     0.102379
      dyz     :     0.085290
      dx2y2   :     0.105702
      dxy     :     0.088470
      f0      :     0.005342  f :     0.049781
      f+1     :     0.009450
      f-1     :     0.004853
      f+2     :     0.007175
      f-2     :     0.006231
      f+3     :     0.008891
      f-3     :     0.007839
 34 C s       :     2.773205  s :     2.773205
      pz      :     1.014259  p :     2.998242
      px      :     0.984455
      py      :     0.999528
      dz2     :     0.096978  d :     0.432250
      dxz     :     0.045589
      dyz     :     0.089878
      dx2y2   :     0.115759
      dxy     :     0.084046
      f0      :     0.005149  f :     0.047985
      f+1     :     0.004295
      f-1     :     0.008727
      f+2     :     0.005827
      f-2     :     0.007747
      f+3     :     0.008066
      f-3     :     0.008175
 35 H s       :     0.813683  s :     0.813683
      pz      :     0.013720  p :     0.061945
      px      :     0.022133
      py      :     0.026092
 36 H s       :     0.809392  s :     0.809392
      pz      :     0.031235  p :     0.059102
      px      :     0.015656
      py      :     0.012210
 37 H s       :     0.809705  s :     0.809705
      pz      :     0.015257  p :     0.059827
      px      :     0.030994
      py      :     0.013576
 38 H s       :     0.812673  s :     0.812673
      pz      :     0.030017  p :     0.064871
      px      :     0.014061
      py      :     0.020793
 39 H s       :     0.811076  s :     0.811076
      pz      :     0.018303  p :     0.065406
      px      :     0.028855
      py      :     0.018248
 40 H s       :     0.811649  s :     0.811649
      pz      :     0.035126  p :     0.060982
      px      :     0.012899
      py      :     0.012958
 41 H s       :     0.811015  s :     0.811015
      pz      :     0.019338  p :     0.065335
      px      :     0.013892
      py      :     0.032106
 42 H s       :     0.813397  s :     0.813397
      pz      :     0.026595  p :     0.066188
      px      :     0.023267
      py      :     0.016326
 43 H s       :     0.811541  s :     0.811541
      pz      :     0.034733  p :     0.069431
      px      :     0.015441
      py      :     0.019256
 44 H s       :     0.818738  s :     0.818738
      pz      :     0.012395  p :     0.055097
      px      :     0.032142
      py      :     0.010560
 45 C s       :     2.770601  s :     2.770601
      pz      :     0.999155  p :     3.001458
      px      :     1.006611
      py      :     0.995692
      dz2     :     0.099452  d :     0.432001
      dxz     :     0.080547
      dyz     :     0.103646
      dx2y2   :     0.095613
      dxy     :     0.052744
      f0      :     0.008009  f :     0.047374
      f+1     :     0.008738
      f-1     :     0.005657
      f+2     :     0.008041
      f-2     :     0.007431
      f+3     :     0.003966
      f-3     :     0.005532
 46 C s       :     2.772068  s :     2.772068
      pz      :     0.994928  p :     2.999271
      px      :     1.002985
      py      :     1.001358
      dz2     :     0.056213  d :     0.422123
      dxz     :     0.106770
      dyz     :     0.104498
      dx2y2   :     0.059727
      dxy     :     0.094916
      f0      :     0.006490  f :     0.046737
      f+1     :     0.007203
      f-1     :     0.007068
      f+2     :     0.006235
      f-2     :     0.007477
      f+3     :     0.006066
      f-3     :     0.006198
 47 C s       :     2.780273  s :     2.780273
      pz      :     1.006835  p :     2.995509
      px      :     0.988936
      py      :     0.999738
      dz2     :     0.100759  d :     0.442293
      dxz     :     0.101787
      dyz     :     0.087288
      dx2y2   :     0.090704
      dxy     :     0.061755
      f0      :     0.009195  f :     0.048375
      f+1     :     0.005694
      f-1     :     0.008324
      f+2     :     0.008063
      f-2     :     0.007997
      f+3     :     0.005632
      f-3     :     0.003470
 48 C s       :     2.783468  s :     2.783468
      pz      :     1.001426  p :     3.001390
      px      :     0.998842
      py      :     1.001123
      dz2     :     0.094194  d :     0.426062
      dxz     :     0.054827
      dyz     :     0.111122
      dx2y2   :     0.085473
      dxy     :     0.080446
      f0      :     0.006988  f :     0.046366
      f+1     :     0.007498
      f-1     :     0.007156
      f+2     :     0.005964
      f-2     :     0.007170
      f+3     :     0.004482
      f-3     :     0.007109
 49 C s       :     2.790593  s :     2.790593
      pz      :     1.007199  p :     2.993136
      px      :     0.999405
      py      :     0.986532
      dz2     :     0.094887  d :     0.407057
      dxz     :     0.102368
      dyz     :     0.053117
      dx2y2   :     0.069592
      dxy     :     0.087093
      f0      :     0.007027  f :     0.044772
      f+1     :     0.006633
      f-1     :     0.008115
      f+2     :     0.005104
      f-2     :     0.006369
      f+3     :     0.007387
      f-3     :     0.004140
 50 H s       :     0.815934  s :     0.815934
      pz      :     0.014975  p :     0.069611
      px      :     0.037063
      py      :     0.017574
 51 H s       :     0.809778  s :     0.809778
      pz      :     0.017308  p :     0.059387
      px      :     0.012467
      py      :     0.029612
 52 H s       :     0.812154  s :     0.812154
      pz      :     0.022876  p :     0.065210
      px      :     0.021713
      py      :     0.020620
 53 H s       :     0.814992  s :     0.814992
      pz      :     0.019637  p :     0.066010
      px      :     0.022545
      py      :     0.023828
 54 H s       :     0.816972  s :     0.816972
      pz      :     0.015633  p :     0.053916
      px      :     0.027716
      py      :     0.010567
 55 H s       :     0.816171  s :     0.816171
      pz      :     0.013169  p :     0.062711
      px      :     0.016371
      py      :     0.033170
 56 H s       :     0.806613  s :     0.806613
      pz      :     0.013915  p :     0.063771
      px      :     0.034652
      py      :     0.015204
 57 H s       :     0.808978  s :     0.808978
      pz      :     0.023799  p :     0.055277
      px      :     0.010810
      py      :     0.020668
 58 H s       :     0.812656  s :     0.812656
      pz      :     0.009957  p :     0.052750
      px      :     0.015399
      py      :     0.027394
 59 H s       :     0.814115  s :     0.814115
      pz      :     0.028637  p :     0.064657
      px      :     0.022747
      py      :     0.013273
 60 C s       :     2.773117  s :     2.773117
      pz      :     1.006701  p :     2.990674
      px      :     1.009557
      py      :     0.974416
      dz2     :     0.048395  d :     0.430370
      dxz     :     0.080078
      dyz     :     0.095310
      dx2y2   :     0.102331
      dxy     :     0.104257
      f0      :     0.004966  f :     0.047860
      f+1     :     0.005626
      f-1     :     0.005005
      f+2     :     0.007083
      f-2     :     0.004832
      f+3     :     0.008126
      f-3     :     0.012223
 61 C s       :     2.763995  s :     2.763995
      pz      :     1.013930  p :     3.003018
      px      :     0.995392
      py      :     0.993696
      dz2     :     0.052734  d :     0.439463
      dxz     :     0.102654
      dyz     :     0.064217
      dx2y2   :     0.114635
      dxy     :     0.105222
      f0      :     0.005196  f :     0.048386
      f+1     :     0.004709
      f-1     :     0.004290
      f+2     :     0.005932
      f-2     :     0.007642
      f+3     :     0.010292
      f-3     :     0.010324
 62 C s       :     2.776513  s :     2.776513
      pz      :     1.013503  p :     2.998502
      px      :     0.993235
      py      :     0.991764
      dz2     :     0.048453  d :     0.424658
      dxz     :     0.061738
      dyz     :     0.117265
      dx2y2   :     0.101294
      dxy     :     0.095907
      f0      :     0.004886  f :     0.046585
      f+1     :     0.004211
      f-1     :     0.005709
      f+2     :     0.006066
      f-2     :     0.006068
      f+3     :     0.010829
      f-3     :     0.008816
 63 C s       :     2.783947  s :     2.783947
      pz      :     1.026111  p :     2.995736
      px      :     0.979268
      py      :     0.990357
      dz2     :     0.050012  d :     0.403021
      dxz     :     0.085560
      dyz     :     0.074652
      dx2y2   :     0.092389
      dxy     :     0.100407
      f0      :     0.004609  f :     0.042837
      f+1     :     0.004289
      f-1     :     0.004866
      f+2     :     0.005727
      f-2     :     0.005595
      f+3     :     0.009673
      f-3     :     0.008078
 64 C s       :     2.755909  s :     2.755909
      pz      :     1.015619  p :     3.008161
      px      :     1.005034
      py      :     0.987509
      dz2     :     0.048335  d :     0.448638
      dxz     :     0.096216
      dyz     :     0.089177
      dx2y2   :     0.104987
      dxy     :     0.109923
      f0      :     0.004994  f :     0.050354
      f+1     :     0.005170
      f-1     :     0.004749
      f+2     :     0.006903
      f-2     :     0.007414
      f+3     :     0.009283
      f-3     :     0.011841
 65 H s       :     0.807517  s :     0.807517
      pz      :     0.030379  p :     0.063510
      px      :     0.016519
      py      :     0.016613
 66 H s       :     0.812905  s :     0.812905
      pz      :     0.023449  p :     0.057407
      px      :     0.011915
      py      :     0.022043
 67 H s       :     0.810071  s :     0.810071
      pz      :     0.029696  p :     0.058685
      px      :     0.016986
      py      :     0.012003
 68 H s       :     0.809957  s :     0.809957
      pz      :     0.025143  p :     0.068579
      px      :     0.027643
      py      :     0.015793
 69 H s       :     0.814654  s :     0.814654
      pz      :     0.030902  p :     0.064670
      px      :     0.014108
      py      :     0.019660
 70 H s       :     0.816658  s :     0.816658
      pz      :     0.025531  p :     0.060974
      px      :     0.012420
      py      :     0.023023
 71 H s       :     0.817953  s :     0.817953
      pz      :     0.023776  p :     0.061633
      px      :     0.024103
      py      :     0.013753
 72 H s       :     0.819549  s :     0.819549
      pz      :     0.033019  p :     0.068471
      px      :     0.018627
      py      :     0.016826
 73 H s       :     0.809921  s :     0.809921
      pz      :     0.025734  p :     0.063386
      px      :     0.017570
      py      :     0.020083
 74 H s       :     0.813661  s :     0.813661
      pz      :     0.032119  p :     0.068717
      px      :     0.018301
      py      :     0.018298
 75 C s       :     2.805280  s :     2.805280
      pz      :     1.008401  p :     2.995272
      px      :     0.982045
      py      :     1.004825
      dz2     :     0.048983  d :     0.393451
      dxz     :     0.073886
      dyz     :     0.093799
      dx2y2   :     0.092228
      dxy     :     0.084556
      f0      :     0.003648  f :     0.040057
      f+1     :     0.004999
      f-1     :     0.005903
      f+2     :     0.004457
      f-2     :     0.005052
      f+3     :     0.006626
      f-3     :     0.009373
 76 C s       :     2.764537  s :     2.764537
      pz      :     1.013967  p :     3.010036
      px      :     0.998657
      py      :     0.997412
      dz2     :     0.121928  d :     0.432808
      dxz     :     0.038727
      dyz     :     0.077384
      dx2y2   :     0.115749
      dxy     :     0.079021
      f0      :     0.006121  f :     0.047033
      f+1     :     0.003848
      f-1     :     0.006002
      f+2     :     0.007851
      f-2     :     0.007207
      f+3     :     0.008921
      f-3     :     0.007084
 77 C s       :     2.761261  s :     2.761261
      pz      :     1.008332  p :     2.994868
      px      :     0.995058
      py      :     0.991478
      dz2     :     0.073326  d :     0.436794
      dxz     :     0.096809
      dyz     :     0.068753
      dx2y2   :     0.113425
      dxy     :     0.084481
      f0      :     0.004821  f :     0.048277
      f+1     :     0.009547
      f-1     :     0.004341
      f+2     :     0.006469
      f-2     :     0.005869
      f+3     :     0.008977
      f-3     :     0.008253
 78 C s       :     2.759958  s :     2.759958
      pz      :     1.003275  p :     2.997715
      px      :     0.985508
      py      :     1.008932
      dz2     :     0.100840  d :     0.451172
      dxz     :     0.062081
      dyz     :     0.065857
      dx2y2   :     0.100947
      dxy     :     0.121446
      f0      :     0.007294  f :     0.050374
      f+1     :     0.003112
      f-1     :     0.005029
      f+2     :     0.008149
      f-2     :     0.007797
      f+3     :     0.010162
      f-3     :     0.008830
 79 C s       :     2.780666  s :     2.780666
      pz      :     1.013556  p :     3.000961
      px      :     0.967627
      py      :     1.019778
      dz2     :     0.052758  d :     0.418380
      dxz     :     0.088732
      dyz     :     0.090239
      dx2y2   :     0.096713
      dxy     :     0.089939
      f0      :     0.003696  f :     0.045321
      f+1     :     0.005788
      f-1     :     0.006455
      f+2     :     0.006360
      f-2     :     0.004803
      f+3     :     0.010924
      f-3     :     0.007295
 80 H s       :     0.811977  s :     0.811977
      pz      :     0.026466  p :     0.062709
      px      :     0.019723
      py      :     0.016519
 81 H s       :     0.815500  s :     0.815500
      pz      :     0.028224  p :     0.058215
      px      :     0.011666
      py      :     0.018326
 82 H s       :     0.815417  s :     0.815417
      pz      :     0.036322  p :     0.064701
      px      :     0.014826
      py      :     0.013553
 83 H s       :     0.814603  s :     0.814603
      pz      :     0.017411  p :     0.069845
      px      :     0.037033
      py      :     0.015401
 84 H s       :     0.812258  s :     0.812258
      pz      :     0.017834  p :     0.063603
      px      :     0.013958
      py      :     0.031811
 85 H s       :     0.803182  s :     0.803182
      pz      :     0.030677  p :     0.064892
      px      :     0.019506
      py      :     0.014708
 86 H s       :     0.812314  s :     0.812314
      pz      :     0.016991  p :     0.062062
      px      :     0.027713
      py      :     0.017358
 87 H s       :     0.809196  s :     0.809196
      pz      :     0.035442  p :     0.064406
      px      :     0.014237
      py      :     0.014727
 88 H s       :     0.814350  s :     0.814350
      pz      :     0.028000  p :     0.058773
      px      :     0.018519
      py      :     0.012254
 89 H s       :     0.818571  s :     0.818571
      pz      :     0.025475  p :     0.067705
      px      :     0.018051
      py      :     0.024179


                      *****************************
                      * 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      6.1431     6.0000    -0.1431     4.0015     3.6880     0.3135
  1 C      6.2190     6.0000    -0.2190     4.0279     3.6977     0.3303
  2 C      6.1130     6.0000    -0.1130     3.9543     3.6363     0.3179
  3 C      6.2406     6.0000    -0.2406     4.0072     3.6775     0.3296
  4 C      6.1409     6.0000    -0.1409     3.9844     3.6703     0.3141
  5 H      0.9124     1.0000     0.0876     0.9885     0.9386     0.0499
  6 H      0.9157     1.0000     0.0843     0.9852     0.9329     0.0523
  7 H      0.9064     1.0000     0.0936     0.9817     0.9289     0.0528
  8 H      0.9081     1.0000     0.0919     0.9820     0.9281     0.0539
  9 H      0.9242     1.0000     0.0758     1.0008     0.9491     0.0517
 10 H      0.9154     1.0000     0.0846     0.9869     0.9336     0.0534
 11 H      0.9142     1.0000     0.0858     0.9797     0.9268     0.0529
 12 H      0.9129     1.0000     0.0871     0.9808     0.9261     0.0547
 13 H      0.9132     1.0000     0.0868     0.9868     0.9369     0.0499
 14 H      0.9212     1.0000     0.0788     0.9858     0.9336     0.0522
 15 C      6.2303     6.0000    -0.2303     4.0377     3.7057     0.3320
 16 C      6.2275     6.0000    -0.2275     4.0049     3.6722     0.3327
 17 C      6.1494     6.0000    -0.1494     3.9913     3.6542     0.3371
 18 C      6.2019     6.0000    -0.2019     4.0724     3.7333     0.3391
 19 C      6.1022     6.0000    -0.1022     3.9619     3.6341     0.3279
 20 H      0.8978     1.0000     0.1022     0.9766     0.9247     0.0520
 21 H      0.9104     1.0000     0.0896     0.9840     0.9293     0.0548
 22 H      0.9153     1.0000     0.0847     0.9824     0.9302     0.0522
 23 H      0.9242     1.0000     0.0758     0.9875     0.9319     0.0557
 24 H      0.8995     1.0000     0.1005     0.9754     0.9198     0.0555
 25 H      0.9233     1.0000     0.0767     0.9830     0.9277     0.0553
 26 H      0.9041     1.0000     0.0959     0.9861     0.9353     0.0508
 27 H      0.8910     1.0000     0.1090     0.9840     0.9310     0.0530
 28 H      0.9228     1.0000     0.0772     0.9937     0.9394     0.0543
 29 H      0.9005     1.0000     0.0995     0.9843     0.9314     0.0529
 30 C      6.1449     6.0000    -0.1449     4.0133     3.6919     0.3214
 31 C      6.1627     6.0000    -0.1627     4.0357     3.7191     0.3166
 32 C      6.1238     6.0000    -0.1238     3.9770     3.6625     0.3145
 33 C      6.1775     6.0000    -0.1775     3.9656     3.6463     0.3193
 34 C      6.2059     6.0000    -0.2059     4.0047     3.6817     0.3231
 35 H      0.9063     1.0000     0.0937     0.9875     0.9358     0.0517
 36 H      0.9178     1.0000     0.0822     0.9853     0.9314     0.0539
 37 H      0.9148     1.0000     0.0852     0.9863     0.9331     0.0532
 38 H      0.9166     1.0000     0.0834     0.9874     0.9361     0.0513
 39 H      0.9201     1.0000     0.0799     0.9875     0.9364     0.0511
 40 H      0.9164     1.0000     0.0836     0.9843     0.9314     0.0529
 41 H      0.9031     1.0000     0.0969     0.9755     0.9237     0.0518
 42 H      0.9553     1.0000     0.0447     0.9936     0.9379     0.0557
 43 H      0.9206     1.0000     0.0794     0.9858     0.9342     0.0516
 44 H      0.9106     1.0000     0.0894     0.9800     0.9249     0.0551
 45 C      6.1580     6.0000    -0.1580     3.9945     3.6766     0.3178
 46 C      6.1540     6.0000    -0.1540     4.0162     3.6994     0.3168
 47 C      6.1989     6.0000    -0.1989     3.9667     3.6352     0.3315
 48 C      6.1723     6.0000    -0.1723     3.9547     3.6254     0.3293
 49 C      6.1877     6.0000    -0.1877     4.0352     3.7092     0.3260
 50 H      0.9076     1.0000     0.0924     0.9844     0.9348     0.0496
 51 H      0.9255     1.0000     0.0745     0.9854     0.9306     0.0548
 52 H      0.9162     1.0000     0.0838     0.9851     0.9340     0.0512
 53 H      0.9128     1.0000     0.0872     0.9893     0.9386     0.0507
 54 H      0.9134     1.0000     0.0866     0.9839     0.9276     0.0564
 55 H      0.9248     1.0000     0.0752     0.9828     0.9289     0.0539
 56 H      0.9031     1.0000     0.0969     0.9829     0.9305     0.0523
 57 H      0.9138     1.0000     0.0862     0.9820     0.9252     0.0568
 58 H      0.9109     1.0000     0.0891     0.9806     0.9246     0.0560
 59 H      0.8992     1.0000     0.1008     0.9869     0.9364     0.0505
 60 C      6.1701     6.0000    -0.1701     4.0139     3.6950     0.3189
 61 C      6.1748     6.0000    -0.1748     4.0033     3.6862     0.3170
 62 C      6.1791     6.0000    -0.1791     3.9872     3.6631     0.3240
 63 C      6.1947     6.0000    -0.1947     4.0007     3.6730     0.3277
 64 C      6.1305     6.0000    -0.1305     3.9703     3.6571     0.3132
 65 H      0.9178     1.0000     0.0822     0.9841     0.9307     0.0534
 66 H      0.9006     1.0000     0.0994     0.9814     0.9283     0.0531
 67 H      0.9138     1.0000     0.0862     0.9828     0.9284     0.0545
 68 H      0.9065     1.0000     0.0935     0.9849     0.9340     0.0509
 69 H      0.9131     1.0000     0.0869     0.9832     0.9316     0.0517
 70 H      0.9153     1.0000     0.0847     0.9820     0.9279     0.0541
 71 H      0.9053     1.0000     0.0947     0.9816     0.9289     0.0527
 72 H      0.9174     1.0000     0.0826     0.9820     0.9296     0.0524
 73 H      0.9182     1.0000     0.0818     0.9864     0.9339     0.0525
 74 H      0.9430     1.0000     0.0570     1.0017     0.9479     0.0538
 75 C      6.2286     6.0000    -0.2286     4.0046     3.6592     0.3454
 76 C      6.1685     6.0000    -0.1685     4.0326     3.7127     0.3200
 77 C      6.1280     6.0000    -0.1280     4.0207     3.7089     0.3119
 78 C      6.1722     6.0000    -0.1722     4.0295     3.7145     0.3150
 79 C      6.1644     6.0000    -0.1644     3.9936     3.6663     0.3273
 80 H      0.9136     1.0000     0.0864     0.9891     0.9342     0.0549
 81 H      0.9103     1.0000     0.0897     0.9815     0.9257     0.0557
 82 H      0.9117     1.0000     0.0883     0.9851     0.9330     0.0521
 83 H      0.9374     1.0000     0.0626     0.9963     0.9432     0.0532
 84 H      0.9035     1.0000     0.0965     0.9861     0.9354     0.0507
 85 H      0.9186     1.0000     0.0814     0.9873     0.9355     0.0518
 86 H      0.9127     1.0000     0.0873     0.9826     0.9304     0.0522
 87 H      0.9205     1.0000     0.0795     0.9847     0.9323     0.0524
 88 H      0.9165     1.0000     0.0835     0.9831     0.9286     0.0544
 89 H      0.8982     1.0000     0.1018     0.9813     0.9309     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9100 B(  0-C ,  4-C ) :   0.9141 B(  0-C ,  5-H ) :   0.9531 
B(  0-C ,  6-H ) :   0.9477 B(  1-C ,  2-C ) :   0.8997 B(  1-C ,  7-H ) :   0.9496 
B(  1-C ,  8-H ) :   0.9496 B(  2-C ,  3-C ) :   0.8973 B(  2-C ,  9-H ) :   0.9526 
B(  2-C , 10-H ) :   0.9470 B(  3-C ,  4-C ) :   0.8965 B(  3-C , 11-H ) :   0.9546 
B(  3-C , 12-H ) :   0.9507 B(  4-C , 13-H ) :   0.9523 B(  4-C , 14-H ) :   0.9551 
B( 15-C , 16-C ) :   0.9163 B( 15-C , 19-C ) :   0.9045 B( 15-C , 20-H ) :   0.9508 
B( 15-C , 21-H ) :   0.9519 B( 16-C , 17-C ) :   0.8951 B( 16-C , 22-H ) :   0.9503 
B( 16-C , 23-H ) :   0.9415 B( 17-C , 18-C ) :   0.9269 B( 17-C , 24-H ) :   0.9368 
B( 17-C , 25-H ) :   0.9496 B( 18-C , 19-C ) :   0.9106 B( 18-C , 26-H ) :   0.9447 
B( 18-C , 27-H ) :   0.9407 B( 19-C , 28-H ) :   0.9496 B( 19-C , 29-H ) :   0.9449 
B( 30-C , 31-C ) :   0.9274 B( 30-C , 34-C ) :   0.9083 B( 30-C , 35-H ) :   0.9457 
B( 30-C , 36-H ) :   0.9472 B( 31-C , 32-C ) :   0.9198 B( 31-C , 37-H ) :   0.9514 
B( 31-C , 38-H ) :   0.9492 B( 32-C , 33-C ) :   0.8815 B( 32-C , 39-H ) :   0.9552 
B( 32-C , 40-H ) :   0.9494 B( 33-C , 34-C ) :   0.9001 B( 33-C , 41-H ) :   0.9512 
B( 33-C , 42-H ) :   0.9573 B( 34-C , 43-H ) :   0.9603 B( 34-C , 44-H ) :   0.9421 
B( 45-C , 46-C ) :   0.9107 B( 45-C , 49-C ) :   0.9168 B( 45-C , 50-H ) :   0.9479 
B( 45-C , 51-H ) :   0.9523 B( 46-C , 47-C ) :   0.9077 B( 46-C , 52-H ) :   0.9581 
B( 46-C , 53-H ) :   0.9496 B( 47-C , 48-C ) :   0.8817 B( 47-C , 54-H ) :   0.9454 
B( 47-C , 55-H ) :   0.9523 B( 48-C , 49-C ) :   0.9045 B( 48-C , 56-H ) :   0.9477 
B( 48-C , 57-H ) :   0.9444 B( 49-C , 58-H ) :   0.9482 B( 49-C , 59-H ) :   0.9462 
B( 60-C , 61-C ) :   0.9107 B( 60-C , 64-C ) :   0.9030 B( 60-C , 65-H ) :   0.9557 
B( 60-C , 66-H ) :   0.9467 B( 61-C , 62-C ) :   0.9041 B( 61-C , 67-H ) :   0.9496 
B( 61-C , 68-H ) :   0.9518 B( 62-C , 63-C ) :   0.8988 B( 62-C , 69-H ) :   0.9533 
B( 62-C , 70-H ) :   0.9510 B( 63-C , 64-C ) :   0.8942 B( 63-C , 71-H ) :   0.9468 
B( 63-C , 72-H ) :   0.9584 B( 64-C , 73-H ) :   0.9505 B( 64-C , 74-H ) :   0.9625 
B( 75-C , 76-C ) :   0.9211 B( 75-C , 79-C ) :   0.8894 B( 75-C , 80-H ) :   0.9448 
B( 75-C , 81-H ) :   0.9369 B( 76-C , 77-C ) :   0.9160 B( 76-C , 82-H ) :   0.9484 
B( 76-C , 83-H ) :   0.9592 B( 77-C , 78-C ) :   0.9232 B( 77-C , 84-H ) :   0.9474 
B( 77-C , 85-H ) :   0.9568 B( 78-C , 79-C ) :   0.9178 B( 78-C , 86-H ) :   0.9529 
B( 78-C , 87-H ) :   0.9532 B( 79-C , 88-H ) :   0.9432 B( 79-C , 89-H ) :   0.9561 



                *******************************************
                * 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 :   -0.199862
   1 C :   -0.260120
   2 C :   -0.172348
   3 C :   -0.281359
   4 C :   -0.192917
   5 H :    0.112599
   6 H :    0.109344
   7 H :    0.116825
   8 H :    0.116081
   9 H :    0.101191
  10 H :    0.108675
  11 H :    0.112528
  12 H :    0.113032
  13 H :    0.111947
  14 H :    0.104102
  15 C :   -0.268651
  16 C :   -0.276808
  17 C :   -0.191282
  18 C :   -0.240901
  19 C :   -0.159577
  20 H :    0.123649
  21 H :    0.112567
  22 H :    0.111629
  23 H :    0.105495
  24 H :    0.120539
  25 H :    0.101426
  26 H :    0.114263
  27 H :    0.125540
  28 H :    0.100740
  29 H :    0.121811
  30 C :   -0.193094
  31 C :   -0.213446
  32 C :   -0.182477
  33 C :   -0.228692
  34 C :   -0.251740
  35 H :    0.115041
  36 H :    0.105803
  37 H :    0.109943
  38 H :    0.107825
  39 H :    0.105580
  40 H :    0.109511
  41 H :    0.122914
  42 H :    0.073865
  43 H :    0.107685
  44 H :    0.114447
  45 C :   -0.215062
  46 C :   -0.202069
  47 C :   -0.246283
  48 C :   -0.222537
  49 C :   -0.226699
  50 H :    0.115455
  51 H :    0.102739
  52 H :    0.107349
  53 H :    0.111633
  54 H :    0.111271
  55 H :    0.101205
  56 H :    0.122160
  57 H :    0.113606
  58 H :    0.110423
  59 H :    0.121314
  60 C :   -0.216572
  61 C :   -0.226660
  62 C :   -0.224525
  63 C :   -0.239931
  64 C :   -0.190814
  65 H :    0.107839
  66 H :    0.120577
  67 H :    0.111970
  68 H :    0.118772
  69 H :    0.110595
  70 H :    0.109645
  71 H :    0.116779
  72 H :    0.107713
  73 H :    0.107652
  74 H :    0.086964
  75 C :   -0.272236
  76 C :   -0.224123
  77 C :   -0.180369
  78 C :   -0.217260
  79 C :   -0.217726
  80 H :    0.110878
  81 H :    0.113815
  82 H :    0.113430
  83 H :    0.093815
  84 H :    0.118034
  85 H :    0.105744
  86 H :    0.111419
  87 H :    0.104699
  88 H :    0.107562
  89 H :    0.124487
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265557
   1 C :   -0.250360
   2 C :   -0.256113
   3 C :   -0.273561
   4 C :   -0.261994
   5 H :    0.129117
   6 H :    0.136573
   7 H :    0.128555
   8 H :    0.133719
   9 H :    0.122025
  10 H :    0.138191
  11 H :    0.126456
  12 H :    0.133746
  13 H :    0.125263
  14 H :    0.133205
  15 C :   -0.266635
  16 C :   -0.287007
  17 C :   -0.271010
  18 C :   -0.241166
  19 C :   -0.277347
  20 H :    0.122692
  21 H :    0.139087
  22 H :    0.128504
  23 H :    0.135151
  24 H :    0.140827
  25 H :    0.135769
  26 H :    0.125248
  27 H :    0.129163
  28 H :    0.143603
  29 H :    0.134244
  30 C :   -0.257131
  31 C :   -0.265080
  32 C :   -0.274217
  33 C :   -0.280241
  34 C :   -0.272013
  35 H :    0.134323
  36 H :    0.142213
  37 H :    0.141110
  38 H :    0.131870
  39 H :    0.133061
  40 H :    0.137885
  41 H :    0.133166
  42 H :    0.129722
  43 H :    0.127999
  44 H :    0.137724
  45 C :   -0.271255
  46 C :   -0.259818
  47 C :   -0.287492
  48 C :   -0.278288
  49 C :   -0.256006
  50 H :    0.123190
  51 H :    0.142196
  52 H :    0.131783
  53 H :    0.128657
  54 H :    0.141335
  55 H :    0.130413
  56 H :    0.138950
  57 H :    0.147215
  58 H :    0.146427
  59 H :    0.130270
  60 C :   -0.262332
  61 C :   -0.275135
  62 C :   -0.265968
  63 C :   -0.244888
  64 C :   -0.282983
  65 H :    0.139306
  66 H :    0.140093
  67 H :    0.142607
  68 H :    0.130627
  69 H :    0.130291
  70 H :    0.132236
  71 H :    0.131017
  72 H :    0.120693
  73 H :    0.137247
  74 H :    0.126005
  75 C :   -0.253380
  76 C :   -0.273844
  77 C :   -0.260817
  78 C :   -0.279036
  79 C :   -0.265376
  80 H :    0.134890
  81 H :    0.137132
  82 H :    0.129651
  83 H :    0.124758
  84 H :    0.134063
  85 H :    0.141837
  86 H :    0.136025
  87 H :    0.136379
  88 H :    0.138069
  89 H :    0.122479

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775673  s :     2.775673
      pz      :     1.028859  p :     3.031928
      px      :     1.006064
      py      :     0.997005
      dz2     :     0.046006  d :     0.411728
      dxz     :     0.101584
      dyz     :     0.067137
      dx2y2   :     0.098730
      dxy     :     0.098271
      f0      :     0.004478  f :     0.046229
      f+1     :     0.005627
      f-1     :     0.004933
      f+2     :     0.005040
      f-2     :     0.006435
      f+3     :     0.010672
      f-3     :     0.009045
  1 C s       :     2.803240  s :     2.803240
      pz      :     1.041381  p :     3.022610
      px      :     0.983703
      py      :     0.997525
      dz2     :     0.038206  d :     0.383729
      dxz     :     0.067148
      dyz     :     0.092856
      dx2y2   :     0.094663
      dxy     :     0.090856
      f0      :     0.003606  f :     0.040782
      f+1     :     0.004243
      f-1     :     0.004798
      f+2     :     0.005234
      f-2     :     0.005478
      f+3     :     0.007423
      f-3     :     0.010000
  2 C s       :     2.788809  s :     2.788809
      pz      :     1.034826  p :     3.033302
      px      :     0.983740
      py      :     1.014736
      dz2     :     0.049671  d :     0.390861
      dxz     :     0.068788
      dyz     :     0.084381
      dx2y2   :     0.096566
      dxy     :     0.091455
      f0      :     0.004880  f :     0.043142
      f+1     :     0.004494
      f-1     :     0.004710
      f+2     :     0.005259
      f-2     :     0.005852
      f+3     :     0.008415
      f-3     :     0.009532
  3 C s       :     2.786798  s :     2.786798
      pz      :     1.042222  p :     3.027308
      px      :     0.983871
      py      :     1.001215
      dz2     :     0.045273  d :     0.414833
      dxz     :     0.095469
      dyz     :     0.077087
      dx2y2   :     0.098347
      dxy     :     0.098657
      f0      :     0.003957  f :     0.044622
      f+1     :     0.004375
      f-1     :     0.005263
      f+2     :     0.006428
      f-2     :     0.006066
      f+3     :     0.010449
      f-3     :     0.008084
  4 C s       :     2.774166  s :     2.774166
      pz      :     1.028768  p :     3.026358
      px      :     0.993302
      py      :     1.004288
      dz2     :     0.073561  d :     0.415439
      dxz     :     0.069501
      dyz     :     0.068956
      dx2y2   :     0.110508
      dxy     :     0.092913
      f0      :     0.006559  f :     0.046031
      f+1     :     0.004720
      f-1     :     0.002996
      f+2     :     0.006689
      f-2     :     0.006563
      f+3     :     0.010423
      f-3     :     0.008080
  5 H s       :     0.801398  s :     0.801398
      pz      :     0.030519  p :     0.069484
      px      :     0.023216
      py      :     0.015749
  6 H s       :     0.800147  s :     0.800147
      pz      :     0.028259  p :     0.063280
      px      :     0.019394
      py      :     0.015627
  7 H s       :     0.807419  s :     0.807419
      pz      :     0.027676  p :     0.064026
      px      :     0.018217
      py      :     0.018133
  8 H s       :     0.805117  s :     0.805117
      pz      :     0.026844  p :     0.061164
      px      :     0.013632
      py      :     0.020689
  9 H s       :     0.806260  s :     0.806260
      pz      :     0.034354  p :     0.071715
      px      :     0.018284
      py      :     0.019078
 10 H s       :     0.799820  s :     0.799820
      pz      :     0.026219  p :     0.061990
      px      :     0.016867
      py      :     0.018903
 11 H s       :     0.806685  s :     0.806685
      pz      :     0.030675  p :     0.066859
      px      :     0.019396
      py      :     0.016788
 12 H s       :     0.805039  s :     0.805039
      pz      :     0.022968  p :     0.061216
      px      :     0.024946
      py      :     0.013301
 13 H s       :     0.803891  s :     0.803891
      pz      :     0.022954  p :     0.070846
      px      :     0.015880
      py      :     0.032012
 14 H s       :     0.801061  s :     0.801061
      pz      :     0.034605  p :     0.065733
      px      :     0.014980
      py      :     0.016149
 15 C s       :     2.793331  s :     2.793331
      pz      :     0.980152  p :     3.024909
      px      :     1.021674
      py      :     1.023083
      dz2     :     0.091240  d :     0.404964
      dxz     :     0.082994
      dyz     :     0.078638
      dx2y2   :     0.075559
      dxy     :     0.076533
      f0      :     0.006205  f :     0.043432
      f+1     :     0.004810
      f-1     :     0.009764
      f+2     :     0.007424
      f-2     :     0.005041
      f+3     :     0.005975
      f-3     :     0.004212
 16 C s       :     2.784881  s :     2.784881
      pz      :     0.977396  p :     3.034787
      px      :     1.028515
      py      :     1.028876
      dz2     :     0.096681  d :     0.422642
      dxz     :     0.065246
      dyz     :     0.102995
      dx2y2   :     0.087759
      dxy     :     0.069961
      f0      :     0.007090  f :     0.044697
      f+1     :     0.009128
      f-1     :     0.006053
      f+2     :     0.005627
      f-2     :     0.005038
      f+3     :     0.005132
      f-3     :     0.006629
 17 C s       :     2.807546  s :     2.807546
      pz      :     0.984009  p :     3.019263
      px      :     1.018615
      py      :     1.016640
      dz2     :     0.071625  d :     0.401165
      dxz     :     0.081064
      dyz     :     0.091826
      dx2y2   :     0.064840
      dxy     :     0.091810
      f0      :     0.006913  f :     0.043036
      f+1     :     0.007013
      f-1     :     0.005336
      f+2     :     0.003571
      f-2     :     0.006467
      f+3     :     0.006910
      f-3     :     0.006826
 18 C s       :     2.815565  s :     2.815565
      pz      :     0.980815  p :     3.033299
      px      :     1.027025
      py      :     1.025460
      dz2     :     0.094088  d :     0.354419
      dxz     :     0.063708
      dyz     :     0.069765
      dx2y2   :     0.089925
      dxy     :     0.036933
      f0      :     0.004909  f :     0.037883
      f+1     :     0.006801
      f-1     :     0.007092
      f+2     :     0.004704
      f-2     :     0.007409
      f+3     :     0.004894
      f-3     :     0.002074
 19 C s       :     2.789877  s :     2.789877
      pz      :     0.997287  p :     3.026167
      px      :     1.011223
      py      :     1.017656
      dz2     :     0.069457  d :     0.416156
      dxz     :     0.095964
      dyz     :     0.086710
      dx2y2   :     0.065865
      dxy     :     0.098160
      f0      :     0.006468  f :     0.045149
      f+1     :     0.005417
      f-1     :     0.008043
      f+2     :     0.005917
      f-2     :     0.005866
      f+3     :     0.004205
      f-3     :     0.009232
 20 H s       :     0.810359  s :     0.810359
      pz      :     0.014628  p :     0.066949
      px      :     0.020593
      py      :     0.031728
 21 H s       :     0.801932  s :     0.801932
      pz      :     0.017677  p :     0.058980
      px      :     0.028986
      py      :     0.012318
 22 H s       :     0.803926  s :     0.803926
      pz      :     0.015046  p :     0.067570
      px      :     0.033526
      py      :     0.018999
 23 H s       :     0.800732  s :     0.800732
      pz      :     0.024300  p :     0.064117
      px      :     0.013944
      py      :     0.025873
 24 H s       :     0.801963  s :     0.801963
      pz      :     0.024884  p :     0.057210
      px      :     0.015081
      py      :     0.017245
 25 H s       :     0.802010  s :     0.802010
      pz      :     0.014992  p :     0.062221
      px      :     0.025834
      py      :     0.021395
 26 H s       :     0.806870  s :     0.806870
      pz      :     0.015113  p :     0.067881
      px      :     0.017439
      py      :     0.035330
 27 H s       :     0.804768  s :     0.804768
      pz      :     0.013613  p :     0.066069
      px      :     0.039052
      py      :     0.013404
 28 H s       :     0.795827  s :     0.795827
      pz      :     0.015276  p :     0.060571
      px      :     0.025053
      py      :     0.020242
 29 H s       :     0.802614  s :     0.802614
      pz      :     0.025539  p :     0.063142
      px      :     0.022873
      py      :     0.014730
 30 C s       :     2.789827  s :     2.789827
      pz      :     1.010296  p :     3.017674
      px      :     1.003070
      py      :     1.004308
      dz2     :     0.087826  d :     0.404271
      dxz     :     0.077122
      dyz     :     0.057242
      dx2y2   :     0.074299
      dxy     :     0.107781
      f0      :     0.005012  f :     0.045359
      f+1     :     0.007323
      f-1     :     0.004205
      f+2     :     0.006571
      f-2     :     0.007571
      f+3     :     0.006799
      f-3     :     0.007877
 31 C s       :     2.778924  s :     2.778924
      pz      :     1.013042  p :     3.021483
      px      :     0.996358
      py      :     1.012084
      dz2     :     0.070757  d :     0.416803
      dxz     :     0.066399
      dyz     :     0.102197
      dx2y2   :     0.098826
      dxy     :     0.078623
      f0      :     0.005297  f :     0.047872
      f+1     :     0.005100
      f-1     :     0.008510
      f+2     :     0.007215
      f-2     :     0.004979
      f+3     :     0.009588
      f-3     :     0.007182
 32 C s       :     2.764560  s :     2.764560
      pz      :     1.006422  p :     3.019111
      px      :     1.007538
      py      :     1.005151
      dz2     :     0.094151  d :     0.439893
      dxz     :     0.056615
      dyz     :     0.075607
      dx2y2   :     0.100259
      dxy     :     0.113262
      f0      :     0.007165  f :     0.050653
      f+1     :     0.003194
      f-1     :     0.004561
      f+2     :     0.009078
      f-2     :     0.008628
      f+3     :     0.009706
      f-3     :     0.008321
 33 C s       :     2.763611  s :     2.763611
      pz      :     1.022269  p :     3.030338
      px      :     1.012919
      py      :     0.995151
      dz2     :     0.064504  d :     0.436792
      dxz     :     0.098708
      dyz     :     0.082367
      dx2y2   :     0.104610
      dxy     :     0.086603
      f0      :     0.005299  f :     0.049501
      f+1     :     0.009357
      f-1     :     0.004919
      f+2     :     0.007119
      f-2     :     0.006100
      f+3     :     0.008932
      f-3     :     0.007775
 34 C s       :     2.779130  s :     2.779130
      pz      :     1.025142  p :     3.022671
      px      :     0.995194
      py      :     1.002335
      dz2     :     0.093814  d :     0.422482
      dxz     :     0.044590
      dyz     :     0.088496
      dx2y2   :     0.113255
      dxy     :     0.082327
      f0      :     0.005071  f :     0.047730
      f+1     :     0.004335
      f-1     :     0.008548
      f+2     :     0.005830
      f-2     :     0.007762
      f+3     :     0.007868
      f-3     :     0.008315
 35 H s       :     0.802628  s :     0.802628
      pz      :     0.014299  p :     0.063049
      px      :     0.022369
      py      :     0.026381
 36 H s       :     0.797570  s :     0.797570
      pz      :     0.031290  p :     0.060218
      px      :     0.016100
      py      :     0.012827
 37 H s       :     0.797889  s :     0.797889
      pz      :     0.015789  p :     0.061001
      px      :     0.031017
      py      :     0.014194
 38 H s       :     0.802039  s :     0.802039
      pz      :     0.030109  p :     0.066091
      px      :     0.014693
      py      :     0.021289
 39 H s       :     0.800154  s :     0.800154
      pz      :     0.018844  p :     0.066785
      px      :     0.029121
      py      :     0.018820
 40 H s       :     0.799790  s :     0.799790
      pz      :     0.035136  p :     0.062324
      px      :     0.013566
      py      :     0.013623
 41 H s       :     0.800206  s :     0.800206
      pz      :     0.019877  p :     0.066628
      px      :     0.014572
      py      :     0.032178
 42 H s       :     0.802590  s :     0.802590
      pz      :     0.027058  p :     0.067688
      px      :     0.023681
      py      :     0.016950
 43 H s       :     0.801207  s :     0.801207
      pz      :     0.034825  p :     0.070794
      px      :     0.016147
      py      :     0.019821
 44 H s       :     0.806033  s :     0.806033
      pz      :     0.012930  p :     0.056243
      px      :     0.032149
      py      :     0.011163
 45 C s       :     2.776149  s :     2.776149
      pz      :     1.003359  p :     3.025807
      px      :     1.015789
      py      :     1.006658
      dz2     :     0.098236  d :     0.422219
      dxz     :     0.079365
      dyz     :     0.100744
      dx2y2   :     0.092544
      dxy     :     0.051331
      f0      :     0.007998  f :     0.047080
      f+1     :     0.008606
      f-1     :     0.005728
      f+2     :     0.007979
      f-2     :     0.007409
      f+3     :     0.003916
      f-3     :     0.005445
 46 C s       :     2.777928  s :     2.777928
      pz      :     1.002746  p :     3.022943
      px      :     1.011009
      py      :     1.009188
      dz2     :     0.057388  d :     0.412458
      dxz     :     0.102722
      dyz     :     0.100333
      dx2y2   :     0.061673
      dxy     :     0.090342
      f0      :     0.006450  f :     0.046489
      f+1     :     0.007239
      f-1     :     0.007129
      f+2     :     0.006340
      f-2     :     0.007113
      f+3     :     0.006046
      f-3     :     0.006171
 47 C s       :     2.786608  s :     2.786608
      pz      :     1.009791  p :     3.020361
      px      :     1.001939
      py      :     1.008631
      dz2     :     0.100250  d :     0.432424
      dxz     :     0.099135
      dyz     :     0.085174
      dx2y2   :     0.087814
      dxy     :     0.060051
      f0      :     0.009214  f :     0.048098
      f+1     :     0.005749
      f-1     :     0.008190
      f+2     :     0.008004
      f-2     :     0.007979
      f+3     :     0.005511
      f-3     :     0.003453
 48 C s       :     2.790059  s :     2.790059
      pz      :     1.010381  p :     3.026344
      px      :     1.007484
      py      :     1.008479
      dz2     :     0.091822  d :     0.415817
      dxz     :     0.056017
      dyz     :     0.106125
      dx2y2   :     0.084620
      dxy     :     0.077233
      f0      :     0.007093  f :     0.046069
      f+1     :     0.007473
      f-1     :     0.006892
      f+2     :     0.005881
      f-2     :     0.007266
      f+3     :     0.004476
      f-3     :     0.006987
 49 C s       :     2.796783  s :     2.796783
      pz      :     1.012987  p :     3.018028
      px      :     1.006842
      py      :     0.998199
      dz2     :     0.092142  d :     0.396620
      dxz     :     0.098592
      dyz     :     0.053981
      dx2y2   :     0.069444
      dxy     :     0.082462
      f0      :     0.007172  f :     0.044575
      f+1     :     0.006402
      f-1     :     0.008066
      f+2     :     0.005044
      f-2     :     0.006469
      f+3     :     0.007261
      f-3     :     0.004160
 50 H s       :     0.805921  s :     0.805921
      pz      :     0.015667  p :     0.070889
      px      :     0.037045
      py      :     0.018178
 51 H s       :     0.797067  s :     0.797067
      pz      :     0.017853  p :     0.060737
      px      :     0.013079
      py      :     0.029805
 52 H s       :     0.801721  s :     0.801721
      pz      :     0.023328  p :     0.066496
      px      :     0.022092
      py      :     0.021076
 53 H s       :     0.804003  s :     0.804003
      pz      :     0.020242  p :     0.067339
      px      :     0.022952
      py      :     0.024145
 54 H s       :     0.803520  s :     0.803520
      pz      :     0.016058  p :     0.055144
      px      :     0.027923
      py      :     0.011163
 55 H s       :     0.805677  s :     0.805677
      pz      :     0.013841  p :     0.063910
      px      :     0.016912
      py      :     0.033157
 56 H s       :     0.796100  s :     0.796100
      pz      :     0.014570  p :     0.064950
      px      :     0.034522
      py      :     0.015858
 57 H s       :     0.796321  s :     0.796321
      pz      :     0.024127  p :     0.056464
      px      :     0.011386
      py      :     0.020951
 58 H s       :     0.799822  s :     0.799822
      pz      :     0.010507  p :     0.053750
      px      :     0.015755
      py      :     0.027488
 59 H s       :     0.804046  s :     0.804046
      pz      :     0.028744  p :     0.065684
      px      :     0.023010
      py      :     0.013930
 60 C s       :     2.778931  s :     2.778931
      pz      :     1.022048  p :     3.015020
      px      :     1.012417
      py      :     0.980554
      dz2     :     0.045248  d :     0.420733
      dxz     :     0.079897
      dyz     :     0.092102
      dx2y2   :     0.099706
      dxy     :     0.103781
      f0      :     0.005014  f :     0.047648
      f+1     :     0.005551
      f-1     :     0.004802
      f+2     :     0.007119
      f-2     :     0.004782
      f+3     :     0.007985
      f-3     :     0.012395
 61 C s       :     2.769427  s :     2.769427
      pz      :     1.030095  p :     3.028137
      px      :     1.002698
      py      :     0.995344
      dz2     :     0.049038  d :     0.429447
      dxz     :     0.098600
      dyz     :     0.065538
      dx2y2   :     0.113777
      dxy     :     0.102494
      f0      :     0.005202  f :     0.048124
      f+1     :     0.004475
      f-1     :     0.004276
      f+2     :     0.005837
      f-2     :     0.007741
      f+3     :     0.010232
      f-3     :     0.010362
 62 C s       :     2.782269  s :     2.782269
      pz      :     1.028570  p :     3.022873
      px      :     0.995846
      py      :     0.998456
      dz2     :     0.045183  d :     0.414496
      dxz     :     0.063228
      dyz     :     0.112641
      dx2y2   :     0.100991
      dxy     :     0.092453
      f0      :     0.004939  f :     0.046329
      f+1     :     0.004198
      f-1     :     0.005398
      f+2     :     0.005923
      f-2     :     0.006193
      f+3     :     0.010966
      f-3     :     0.008712
 63 C s       :     2.790044  s :     2.790044
      pz      :     1.041230  p :     3.018851
      px      :     0.986130
      py      :     0.991490
      dz2     :     0.046715  d :     0.393416
      dxz     :     0.082036
      dyz     :     0.075091
      dx2y2   :     0.090586
      dxy     :     0.098989
      f0      :     0.004613  f :     0.042577
      f+1     :     0.004116
      f-1     :     0.004786
      f+2     :     0.005716
      f-2     :     0.005571
      f+3     :     0.009781
      f-3     :     0.007994
 64 C s       :     2.761264  s :     2.761264
      pz      :     1.030482  p :     3.033191
      px      :     1.009508
      py      :     0.993201
      dz2     :     0.045106  d :     0.438446
      dxz     :     0.094931
      dyz     :     0.087199
      dx2y2   :     0.101816
      dxy     :     0.109395
      f0      :     0.005012  f :     0.050082
      f+1     :     0.005063
      f-1     :     0.004582
      f+2     :     0.007028
      f-2     :     0.007243
      f+3     :     0.009194
      f-3     :     0.011960
 65 H s       :     0.795927  s :     0.795927
      pz      :     0.030494  p :     0.064767
      px      :     0.017113
      py      :     0.017160
 66 H s       :     0.801474  s :     0.801474
      pz      :     0.023696  p :     0.058434
      px      :     0.012511
      py      :     0.022226
 67 H s       :     0.797451  s :     0.797451
      pz      :     0.029916  p :     0.059942
      px      :     0.017413
      py      :     0.012612
 68 H s       :     0.799548  s :     0.799548
      pz      :     0.025558  p :     0.069825
      px      :     0.027848
      py      :     0.016420
 69 H s       :     0.803797  s :     0.803797
      pz      :     0.031014  p :     0.065912
      px      :     0.014769
      py      :     0.020129
 70 H s       :     0.805724  s :     0.805724
      pz      :     0.025767  p :     0.062041
      px      :     0.013023
      py      :     0.023252
 71 H s       :     0.806144  s :     0.806144
      pz      :     0.024115  p :     0.062839
      px      :     0.024420
      py      :     0.014304
 72 H s       :     0.809601  s :     0.809601
      pz      :     0.033149  p :     0.069705
      px      :     0.019180
      py      :     0.017377
 73 H s       :     0.797950  s :     0.797950
      pz      :     0.026115  p :     0.064803
      px      :     0.018162
      py      :     0.020527
 74 H s       :     0.803962  s :     0.803962
      pz      :     0.032326  p :     0.070033
      px      :     0.018860
      py      :     0.018847
 75 C s       :     2.812524  s :     2.812524
      pz      :     1.021625  p :     3.017518
      px      :     0.984965
      py      :     1.010927
      dz2     :     0.046610  d :     0.383579
      dxz     :     0.072412
      dyz     :     0.090107
      dx2y2   :     0.090088
      dxy     :     0.084362
      f0      :     0.003657  f :     0.039759
      f+1     :     0.004955
      f-1     :     0.005687
      f+2     :     0.004411
      f-2     :     0.004986
      f+3     :     0.006567
      f-3     :     0.009496
 76 C s       :     2.770393  s :     2.770393
      pz      :     1.026217  p :     3.034165
      px      :     1.007188
      py      :     1.000760
      dz2     :     0.117495  d :     0.422538
      dxz     :     0.037639
      dyz     :     0.076875
      dx2y2   :     0.112560
      dxy     :     0.077969
      f0      :     0.005877  f :     0.046747
      f+1     :     0.003878
      f-1     :     0.005992
      f+2     :     0.007801
      f-2     :     0.007263
      f+3     :     0.008775
      f-3     :     0.007161
 77 C s       :     2.766851  s :     2.766851
      pz      :     1.019235  p :     3.018778
      px      :     0.999498
      py      :     1.000046
      dz2     :     0.072189  d :     0.427165
      dxz     :     0.093799
      dyz     :     0.066171
      dx2y2   :     0.111831
      dxy     :     0.083175
      f0      :     0.004773  f :     0.048022
      f+1     :     0.009417
      f-1     :     0.004382
      f+2     :     0.006422
      f-2     :     0.005821
      f+3     :     0.009050
      f-3     :     0.008158
 78 C s       :     2.765284  s :     2.765284
      pz      :     1.017265  p :     3.022326
      px      :     0.992322
      py      :     1.012739
      dz2     :     0.095991  d :     0.441311
      dxz     :     0.060979
      dyz     :     0.065884
      dx2y2   :     0.098947
      dxy     :     0.119510
      f0      :     0.007017  f :     0.050115
      f+1     :     0.003110
      f-1     :     0.005105
      f+2     :     0.008173
      f-2     :     0.007751
      f+3     :     0.010344
      f-3     :     0.008616
 79 C s       :     2.786907  s :     2.786907
      pz      :     1.027611  p :     3.025523
      px      :     0.974628
      py      :     1.023284
      dz2     :     0.050960  d :     0.407889
      dxz     :     0.085608
      dyz     :     0.088165
      dx2y2   :     0.092975
      dxy     :     0.090180
      f0      :     0.003694  f :     0.045058
      f+1     :     0.005660
      f-1     :     0.006373
      f+2     :     0.006312
      f-2     :     0.004747
      f+3     :     0.010974
      f-3     :     0.007298
 80 H s       :     0.801395  s :     0.801395
      pz      :     0.026619  p :     0.063716
      px      :     0.020043
      py      :     0.017054
 81 H s       :     0.803525  s :     0.803525
      pz      :     0.028166  p :     0.059344
      px      :     0.012279
      py      :     0.018899
 82 H s       :     0.804356  s :     0.804356
      pz      :     0.036392  p :     0.065994
      px      :     0.015335
      py      :     0.014266
 83 H s       :     0.803952  s :     0.803952
      pz      :     0.018035  p :     0.071291
      px      :     0.037065
      py      :     0.016191
 84 H s       :     0.801021  s :     0.801021
      pz      :     0.018328  p :     0.064916
      px      :     0.014587
      py      :     0.032002
 85 H s       :     0.791968  s :     0.791968
      pz      :     0.030841  p :     0.066195
      px      :     0.019997
      py      :     0.015358
 86 H s       :     0.800561  s :     0.800561
      pz      :     0.017514  p :     0.063413
      px      :     0.027940
      py      :     0.017960
 87 H s       :     0.797888  s :     0.797888
      pz      :     0.035523  p :     0.065733
      px      :     0.014876
      py      :     0.015334
 88 H s       :     0.801889  s :     0.801889
      pz      :     0.028254  p :     0.060042
      px      :     0.018929
      py      :     0.012860
 89 H s       :     0.808576  s :     0.808576
      pz      :     0.025811  p :     0.068945
      px      :     0.018586
      py      :     0.024548


                      *****************************
                      * 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      6.1999     6.0000    -0.1999     3.9951     3.6855     0.3096
  1 C      6.2601     6.0000    -0.2601     4.0096     3.6835     0.3261
  2 C      6.1723     6.0000    -0.1723     3.9597     3.6457     0.3140
  3 C      6.2814     6.0000    -0.2814     3.9879     3.6627     0.3252
  4 C      6.1929     6.0000    -0.1929     3.9673     3.6570     0.3103
  5 H      0.8874     1.0000     0.1126     0.9794     0.9305     0.0489
  6 H      0.8907     1.0000     0.1093     0.9770     0.9257     0.0513
  7 H      0.8832     1.0000     0.1168     0.9740     0.9222     0.0518
  8 H      0.8839     1.0000     0.1161     0.9733     0.9204     0.0529
  9 H      0.8988     1.0000     0.1012     0.9933     0.9429     0.0504
 10 H      0.8913     1.0000     0.1087     0.9781     0.9257     0.0523
 11 H      0.8875     1.0000     0.1125     0.9715     0.9197     0.0518
 12 H      0.8870     1.0000     0.1130     0.9709     0.9172     0.0537
 13 H      0.8881     1.0000     0.1119     0.9784     0.9296     0.0488
 14 H      0.8959     1.0000     0.1041     0.9768     0.9256     0.0512
 15 C      6.2687     6.0000    -0.2687     4.0182     3.6910     0.3271
 16 C      6.2768     6.0000    -0.2768     3.9903     3.6625     0.3277
 17 C      6.1913     6.0000    -0.1913     3.9826     3.6506     0.3320
 18 C      6.2409     6.0000    -0.2409     4.0475     3.7129     0.3346
 19 C      6.1596     6.0000    -0.1596     3.9624     3.6393     0.3230
 20 H      0.8764     1.0000     0.1236     0.9763     0.9255     0.0508
 21 H      0.8874     1.0000     0.1126     0.9754     0.9218     0.0536
 22 H      0.8884     1.0000     0.1116     0.9715     0.9204     0.0511
 23 H      0.8945     1.0000     0.1055     0.9802     0.9260     0.0542
 24 H      0.8795     1.0000     0.1205     0.9731     0.9187     0.0544
 25 H      0.8986     1.0000     0.1014     0.9768     0.9227     0.0540
 26 H      0.8857     1.0000     0.1143     0.9791     0.9293     0.0499
 27 H      0.8745     1.0000     0.1255     0.9821     0.9302     0.0519
 28 H      0.8993     1.0000     0.1007     0.9835     0.9303     0.0532
 29 H      0.8782     1.0000     0.1218     0.9793     0.9277     0.0516
 30 C      6.1931     6.0000    -0.1931     3.9962     3.6790     0.3172
 31 C      6.2134     6.0000    -0.2134     4.0143     3.7017     0.3126
 32 C      6.1825     6.0000    -0.1825     3.9672     3.6567     0.3104
 33 C      6.2287     6.0000    -0.2287     3.9483     3.6333     0.3150
 34 C      6.2517     6.0000    -0.2517     3.9873     3.6686     0.3186
 35 H      0.8850     1.0000     0.1150     0.9807     0.9299     0.0508
 36 H      0.8942     1.0000     0.1058     0.9784     0.9255     0.0529
 37 H      0.8901     1.0000     0.1099     0.9785     0.9264     0.0522
 38 H      0.8922     1.0000     0.1078     0.9804     0.9301     0.0503
 39 H      0.8944     1.0000     0.1056     0.9796     0.9295     0.0501
 40 H      0.8905     1.0000     0.1095     0.9769     0.9251     0.0518
 41 H      0.8771     1.0000     0.1229     0.9691     0.9185     0.0505
 42 H      0.9261     1.0000     0.0739     0.9875     0.9332     0.0542
 43 H      0.8923     1.0000     0.1077     0.9761     0.9258     0.0504
 44 H      0.8856     1.0000     0.1144     0.9731     0.9192     0.0539
 45 C      6.2151     6.0000    -0.2151     3.9805     3.6667     0.3138
 46 C      6.2021     6.0000    -0.2021     3.9857     3.6728     0.3129
 47 C      6.2463     6.0000    -0.2463     3.9523     3.6258     0.3265
 48 C      6.2225     6.0000    -0.2225     3.9520     3.6274     0.3245
 49 C      6.2267     6.0000    -0.2267     4.0178     3.6964     0.3214
 50 H      0.8845     1.0000     0.1155     0.9786     0.9300     0.0486
 51 H      0.8973     1.0000     0.1027     0.9751     0.9215     0.0537
 52 H      0.8927     1.0000     0.1073     0.9772     0.9270     0.0502
 53 H      0.8884     1.0000     0.1116     0.9822     0.9326     0.0496
 54 H      0.8887     1.0000     0.1113     0.9761     0.9210     0.0552
 55 H      0.8988     1.0000     0.1012     0.9781     0.9255     0.0526
 56 H      0.8778     1.0000     0.1222     0.9731     0.9220     0.0511
 57 H      0.8864     1.0000     0.1136     0.9769     0.9216     0.0553
 58 H      0.8896     1.0000     0.1104     0.9732     0.9181     0.0551
 59 H      0.8787     1.0000     0.1213     0.9806     0.9310     0.0496
 60 C      6.2166     6.0000    -0.2166     3.9991     3.6843     0.3148
 61 C      6.2267     6.0000    -0.2267     3.9967     3.6839     0.3129
 62 C      6.2245     6.0000    -0.2245     3.9757     3.6560     0.3197
 63 C      6.2399     6.0000    -0.2399     3.9782     3.6546     0.3236
 64 C      6.1908     6.0000    -0.1908     3.9632     3.6541     0.3091
 65 H      0.8922     1.0000     0.1078     0.9755     0.9231     0.0523
 66 H      0.8794     1.0000     0.1206     0.9744     0.9222     0.0522
 67 H      0.8880     1.0000     0.1120     0.9733     0.9199     0.0534
 68 H      0.8812     1.0000     0.1188     0.9766     0.9268     0.0498
 69 H      0.8894     1.0000     0.1106     0.9740     0.9233     0.0507
 70 H      0.8904     1.0000     0.1096     0.9771     0.9241     0.0530
 71 H      0.8832     1.0000     0.1168     0.9734     0.9217     0.0518
 72 H      0.8923     1.0000     0.1077     0.9783     0.9271     0.0512
 73 H      0.8923     1.0000     0.1077     0.9761     0.9246     0.0515
 74 H      0.9130     1.0000     0.0870     0.9981     0.9457     0.0524
 75 C      6.2722     6.0000    -0.2722     3.9965     3.6561     0.3404
 76 C      6.2241     6.0000    -0.2241     4.0159     3.7001     0.3158
 77 C      6.1804     6.0000    -0.1804     4.0108     3.7030     0.3079
 78 C      6.2173     6.0000    -0.2173     4.0176     3.7070     0.3107
 79 C      6.2177     6.0000    -0.2177     3.9822     3.6593     0.3229
 80 H      0.8891     1.0000     0.1109     0.9817     0.9281     0.0536
 81 H      0.8862     1.0000     0.1138     0.9757     0.9213     0.0544
 82 H      0.8866     1.0000     0.1134     0.9752     0.9241     0.0511
 83 H      0.9062     1.0000     0.0938     0.9907     0.9390     0.0518
 84 H      0.8820     1.0000     0.1180     0.9779     0.9282     0.0497
 85 H      0.8943     1.0000     0.1057     0.9783     0.9275     0.0508
 86 H      0.8886     1.0000     0.1114     0.9742     0.9231     0.0512
 87 H      0.8953     1.0000     0.1047     0.9765     0.9251     0.0514
 88 H      0.8924     1.0000     0.1076     0.9738     0.9203     0.0534
 89 H      0.8755     1.0000     0.1245     0.9752     0.9258     0.0493

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9196 B(  0-C ,  4-C ) :   0.9249 B(  0-C ,  5-H ) :   0.9411 
B(  0-C ,  6-H ) :   0.9358 B(  1-C ,  2-C ) :   0.9094 B(  1-C ,  7-H ) :   0.9365 
B(  1-C ,  8-H ) :   0.9360 B(  2-C ,  3-C ) :   0.9127 B(  2-C ,  9-H ) :   0.9424 
B(  2-C , 10-H ) :   0.9355 B(  3-C ,  4-C ) :   0.9011 B(  3-C , 11-H ) :   0.9419 
B(  3-C , 12-H ) :   0.9340 B(  4-C , 13-H ) :   0.9409 B(  4-C , 14-H ) :   0.9420 
B( 15-C , 16-C ) :   0.9170 B( 15-C , 19-C ) :   0.9242 B( 15-C , 20-H ) :   0.9356 
B( 15-C , 21-H ) :   0.9337 B( 16-C , 17-C ) :   0.9125 B( 16-C , 22-H ) :   0.9361 
B( 16-C , 23-H ) :   0.9236 B( 17-C , 18-C ) :   0.9307 B( 17-C , 24-H ) :   0.9155 
B( 17-C , 25-H ) :   0.9373 B( 18-C , 19-C ) :   0.9182 B( 18-C , 26-H ) :   0.9332 
B( 18-C , 27-H ) :   0.9262 B( 19-C , 28-H ) :   0.9313 B( 19-C , 29-H ) :   0.9309 
B( 30-C , 31-C ) :   0.9345 B( 30-C , 34-C ) :   0.9179 B( 30-C , 35-H ) :   0.9323 
B( 30-C , 36-H ) :   0.9350 B( 31-C , 32-C ) :   0.9261 B( 31-C , 37-H ) :   0.9376 
B( 31-C , 38-H ) :   0.9371 B( 32-C , 33-C ) :   0.8958 B( 32-C , 39-H ) :   0.9446 
B( 32-C , 40-H ) :   0.9344 B( 33-C , 34-C ) :   0.9051 B( 33-C , 41-H ) :   0.9381 
B( 33-C , 42-H ) :   0.9412 B( 34-C , 43-H ) :   0.9482 B( 34-C , 44-H ) :   0.9281 
B( 45-C , 46-C ) :   0.9165 B( 45-C , 49-C ) :   0.9263 B( 45-C , 50-H ) :   0.9370 
B( 45-C , 51-H ) :   0.9381 B( 46-C , 47-C ) :   0.9103 B( 46-C , 52-H ) :   0.9444 
B( 46-C , 53-H ) :   0.9375 B( 47-C , 48-C ) :   0.8971 B( 47-C , 54-H ) :   0.9297 
B( 47-C , 55-H ) :   0.9382 B( 48-C , 49-C ) :   0.9160 B( 48-C , 56-H ) :   0.9343 
B( 48-C , 57-H ) :   0.9281 B( 49-C , 58-H ) :   0.9307 B( 49-C , 59-H ) :   0.9352 
B( 60-C , 61-C ) :   0.9216 B( 60-C , 64-C ) :   0.9161 B( 60-C , 65-H ) :   0.9416 
B( 60-C , 66-H ) :   0.9325 B( 61-C , 62-C ) :   0.9207 B( 61-C , 67-H ) :   0.9340 
B( 61-C , 68-H ) :   0.9395 B( 62-C , 63-C ) :   0.9015 B( 62-C , 69-H ) :   0.9400 
B( 62-C , 70-H ) :   0.9365 B( 63-C , 64-C ) :   0.9046 B( 63-C , 71-H ) :   0.9312 
B( 63-C , 72-H ) :   0.9489 B( 64-C , 73-H ) :   0.9344 B( 64-C , 74-H ) :   0.9499 
B( 75-C , 76-C ) :   0.9287 B( 75-C , 79-C ) :   0.8986 B( 75-C , 80-H ) :   0.9309 
B( 75-C , 81-H ) :   0.9236 B( 76-C , 77-C ) :   0.9279 B( 76-C , 82-H ) :   0.9319 
B( 76-C , 83-H ) :   0.9440 B( 77-C , 78-C ) :   0.9360 B( 77-C , 84-H ) :   0.9338 
B( 77-C , 85-H ) :   0.9410 B( 78-C , 79-C ) :   0.9284 B( 78-C , 86-H ) :   0.9370 
B( 78-C , 87-H ) :   0.9397 B( 79-C , 88-H ) :   0.9266 B( 79-C , 89-H ) :   0.9423 



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

Total time                : 1775.014 sec
Integral trafo            :   18.252 sec (  1.0%)
FC preparation            :   38.973 sec (  2.2%)
I/O of integrals          :    0.575 sec (  0.0%)
K(i,j) Operators          :   99.589 sec (  5.6%)
T(i,j) pair energies      :    8.144 sec (  0.5%)
V-calculation             :    0.150 sec (  0.0%)
V**(-1/2)                 :    0.844 sec (  0.0%)
Gamma(ia|P)               :   91.776 sec (  5.2%)
Gamma-Trafo               :    6.766 sec (  0.4%)
D(virtual)                :    2.746 sec (  0.2%)
D(internal)               :  239.780 sec ( 13.5%)
W(virtual)                :    5.488 sec (  0.3%)
W(internal)               :  595.652 sec ( 33.6%)
L(virtual)                :   85.230 sec (  4.8%)
L(internal)               :    3.409 sec (  0.2%)
G(D)                      :   21.567 sec (  1.2%)
G(Z)                      :   22.442 sec (  1.3%)
Z-Vector Solution         :   55.182 sec (  3.1%)
3-Index Derivative        :  114.539 sec (  6.5%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   23.219 sec (  1.3%)
Separable Gradient (COSX) :  174.205 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.278884432 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00677405   0.00258215   0.02298200
  1:  -0.00880824   0.01300334  -0.00762938
  2:   0.01592156  -0.00335352  -0.03592064
  3:  -0.01403050  -0.01992140  -0.00737365
  4:  -0.03153916   0.01553156  -0.01388330
  5:   0.01317524   0.00344926  -0.01222753
  6:  -0.00228166   0.00563920  -0.00429562
  7:  -0.00880282  -0.00882950  -0.00124800
  8:  -0.00504445  -0.01754179   0.00905966
  9:  -0.00453968   0.01248622   0.01563985
 10:   0.00526262  -0.00217868   0.01486900
 11:   0.01360333   0.00277965   0.01244198
 12:   0.01995146   0.01528035  -0.00118242
 13:   0.00811584  -0.01846747   0.01214769
 14:   0.00509294  -0.00071406  -0.00348083
 15:   0.03119555   0.00799524   0.01761555
 16:   0.00760177   0.02496994  -0.01955663
 17:  -0.01210142  -0.01834731   0.00335821
 18:   0.02941077   0.03159045   0.03263180
 19:  -0.01041923  -0.02234274  -0.00335745
 20:  -0.00475431  -0.00172959   0.00532679
 21:  -0.01801938   0.00287928   0.01599066
 22:   0.00352887  -0.01240632  -0.00324526
 23:  -0.00314962   0.00372882  -0.01830161
 24:  -0.02763622   0.00714190  -0.02907292
 25:   0.01045525  -0.01307602   0.00396763
 26:  -0.00989033  -0.00549399   0.00132766
 27:   0.01428737  -0.00754940  -0.01156720
 28:  -0.02068881   0.00795976   0.00043004
 29:   0.01084207  -0.00641519   0.00426331
 30:   0.00812292   0.00510998  -0.01474380
 31:   0.00830806   0.00275311  -0.00660847
 32:   0.00288579  -0.02043359   0.01787783
 33:  -0.03096712  -0.01080677   0.01407922
 34:  -0.02271047   0.00619169   0.00129700
 35:   0.01152132  -0.00297984  -0.00673220
 36:  -0.01226391   0.00811491   0.01741707
 37:  -0.01994222   0.01209745   0.00322601
 38:   0.00074372   0.00771415  -0.00107441
 39:   0.00935349  -0.00479769   0.00022111
 40:   0.00397677  -0.00082957  -0.00927842
 41:   0.01133098   0.00240296  -0.00719057
 42:   0.00061611   0.00135302   0.01396367
 43:  -0.00421783  -0.00455856  -0.02212016
 44:   0.03397511  -0.00116411   0.00015823
 45:   0.01555972  -0.03311125  -0.02676443
 46:   0.00744818  -0.00383988   0.01914184
 47:   0.01415276   0.01931274  -0.03905065
 48:   0.00629926   0.02235125   0.03877447
 49:   0.03955604  -0.01528808  -0.01080896
 50:  -0.02101132   0.00601967   0.00692670
 51:  -0.01129716   0.01357685   0.00612288
 52:  -0.00011010  -0.00078615  -0.00714158
 53:  -0.00438510   0.00187221  -0.00700364
 54:  -0.02836189   0.00063615   0.02177280
 55:   0.00460705  -0.01019169   0.00107954
 56:  -0.00924638  -0.00798508   0.01251037
 57:   0.00604022  -0.02695638  -0.02320812
 58:  -0.02221123   0.03425483   0.00680235
 59:   0.00327837  -0.00081818  -0.00083885
 60:   0.03307100  -0.01732406  -0.01388354
 61:   0.02908900  -0.00965975   0.03269227
 62:  -0.05666331   0.01608359  -0.00779933
 63:   0.00723338   0.02031549   0.02357586
 64:  -0.03474666   0.00630833   0.02646671
 65:   0.01070897   0.00178054   0.00383829
 66:  -0.00045599   0.02518541  -0.01287742
 67:  -0.01348830  -0.01208403  -0.01035947
 68:   0.00952418  -0.00814778  -0.02024222
 69:  -0.00309645  -0.00024819   0.00163032
 70:   0.01266078  -0.01498947   0.00781810
 71:   0.01177861  -0.00855016  -0.00333828
 72:  -0.00469520  -0.00107715  -0.01513013
 73:  -0.00848308   0.01082266   0.00480102
 74:   0.00780241  -0.00764753  -0.01776725
 75:  -0.00016642  -0.01166952   0.01242790
 76:  -0.01482125  -0.02309412   0.00774523
 77:  -0.00196960   0.01439701  -0.00973785
 78:  -0.02330870   0.01345618  -0.00818477
 79:   0.02501634  -0.02178033   0.06254569
 80:  -0.01020427   0.00281309   0.01137316
 81:  -0.01097871   0.00385415  -0.02962378
 82:  -0.01978711   0.00453196   0.00241374
 83:   0.01618015   0.00099774  -0.01671769
 84:   0.00202312   0.00064871   0.00027235
 85:   0.00410701   0.00703362  -0.00414062
 86:   0.00607055   0.00077446   0.00020995
 87:   0.00683752   0.01205174  -0.00608512
 88:   0.01265994   0.00363687  -0.01289661
 89:   0.00706130  -0.00603824  -0.00790862

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.251554
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.278884431522
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.420577, 25.404185 37.976261)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32157      -0.30529      -0.16547
Nuclear contribution   :     -0.28920       0.32937       0.28117
                        -----------------------------------------
Total Dipole Moment    :      0.03237       0.02408       0.11570
                        -----------------------------------------
Magnitude (a.u.)       :      0.12253
Magnitude (Debye)      :      0.31145



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003431     0.001913     0.001591 
Rotational constants in MHz :   102.855229    57.339351    47.697253 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.104948    -0.004535     0.063082 
x,y,z [Debye]:    -0.266756    -0.011526     0.160341 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.420577, 25.404185 37.976261)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32087      -0.30518      -0.16561
Nuclear contribution   :     -0.28920       0.32937       0.28117
                        -----------------------------------------
Total Dipole Moment    :      0.03167       0.02419       0.11556
                        -----------------------------------------
Magnitude (a.u.)       :      0.12223
Magnitude (Debye)      :      0.31069



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003431     0.001913     0.001591 
Rotational constants in MHz :   102.855229    57.339351    47.697253 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.104544    -0.005134     0.063130 
x,y,z [Debye]:    -0.265729    -0.013050     0.160463 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.420577, 25.404185 37.976261)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.30251      -0.30307      -0.18474
Nuclear contribution   :     -0.28920       0.32937       0.28117
                        -----------------------------------------
Total Dipole Moment    :      0.01331       0.02630       0.09643
                        -----------------------------------------
Magnitude (a.u.)       :      0.10084
Magnitude (Debye)      :      0.25631



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003431     0.001913     0.001591 
Rotational constants in MHz :   102.855229    57.339351    47.697253 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.083663    -0.018295     0.053234 
x,y,z [Debye]:    -0.212654    -0.046503     0.135309 

 

Timings for individual modules:

Sum of individual times         ...     2020.917 sec (=  33.682 min)
GTO integral calculation        ...        8.520 sec (=   0.142 min)   0.4 %
SCF iterations                  ...      233.977 sec (=   3.900 min)  11.6 %
MP2 module                      ...     1778.420 sec (=  29.640 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 47 seconds 253 msec
