
                                 *****************
                                 * O   R   C   A *
                                 *****************

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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  18.81  21.31  13.77  #1
| 14>   C  19.17  19.99  14.47  #2
| 15>   C  19.27  20.22  16.04  #3
| 16>   C  19.2  21.78  16.15  #4
| 17>   C  18.55  22.37  14.9  #5
| 18>   H  17.96  21.26  13.14  #6
| 19>   H  19.7  21.68  13.23  #7
| 20>   H  20.16  19.65  14.13  #8
| 21>   H  18.48  19.18  14.28  #9
| 22>   H  20.12  19.76  16.54  #10
| 23>   H  18.4  19.85  16.6  #11
| 24>   H  20.22  22.28  16.25  #12
| 25>   H  18.59  21.99  17  #13
| 26>   H  18.91  23.35  14.72  #14
| 27>   H  17.47  22.52  14.91  #15
| 28>   C  19.36  16.14  12.92  #16
| 29>   C  18.33  16.3  14.02  #17
| 30>   C  17.7  14.92  14.23  #18
| 31>   C  18.24  14.03  13.14  #19
| 32>   C  19.17  14.79  12.28  #20
| 33>   H  20.39  16.31  13.33  #21
| 34>   H  19.23  16.89  12.15  #22
| 35>   H  17.6  17.03  13.73  #23
| 36>   H  18.76  16.7  14.95  #24
| 37>   H  16.57  15.05  14.2  #25
| 38>   H  17.93  14.51  15.21  #26
| 39>   H  17.44  13.44  12.59  #27
| 40>   H  18.8  13.15  13.53  #28
| 41>   H  18.88  14.97  11.22  #29
| 42>   H  20.16  14.38  12.17  #30
| 43>   C  20.57  23.75  18.62  #31
| 44>   C  20.92  22.31  19.13  #32
| 45>   C  19.74  21.78  20  #33
| 46>   C  18.52  22.69  19.79  #34
| 47>   C  19.04  23.93  18.95  #35
| 48>   H  20.76  23.92  17.58  #36
| 49>   H  21.26  24.45  19.08  #37
| 50>   H  21.82  22.28  19.79  #38
| 51>   H  21.17  21.81  18.22  #39
| 52>   H  20.1  21.75  21.04  #40
| 53>   H  19.44  20.8  19.62  #41
| 54>   H  18.04  23.06  20.7  #42
| 55>   H  17.73  22.18  19.22  #43
| 56>   H  18.87  24.94  19.46  #44
| 57>   H  18.46  23.98  18.08  #45
| 58>   C  23.25  19.57  14.69  #46
| 59>   C  22.83  21.01  14.85  #47
| 60>   C  22.54  21.52  13.42  #48
| 61>   C  22.62  20.35  12.45  #49
| 62>   C  22.93  19.07  13.26  #50
| 63>   H  22.6  19.07  15.38  #51
| 64>   H  24.39  19.51  14.89  #52
| 65>   H  23.69  21.6  15.29  #53
| 66>   H  22.03  21.12  15.57  #54
| 67>   H  23.43  22.02  13.01  #55
| 68>   H  21.56  22.05  13.26  #56
| 69>   H  23.35  20.48  11.66  #57
| 70>   H  21.62  20.23  12.05  #58
| 71>   H  23.68  18.65  12.76  #59
| 72>   H  21.97  18.46  13.24  #60
| 73>   C  17.1  22.94  9.91  #61
| 74>   C  17.11  24.18  9.04  #62
| 75>   C  17.76  23.77  7.73  #63
| 76>   C  18.34  22.33  7.9  #64
| 77>   C  18.13  21.92  9.33  #65
| 78>   H  16.05  22.54  9.88  #66
| 79>   H  17.36  23.13  10.96  #67
| 80>   H  17.65  24.96  9.55  #68
| 81>   H  16.1  24.46  8.76  #69
| 82>   H  18.53  24.48  7.43  #70
| 83>   H  16.97  23.82  6.96  #71
| 84>   H  19.4  22.43  7.62  #72
| 85>   H  17.84  21.68  7.14  #73
| 86>   H  19.07  21.91  9.9  #74
| 87>   H  17.69  20.91  9.42  #75
| 88>   C  20.24  24.76  11.98  #76
| 89>   C  18.98  25.41  12.48  #77
| 90>   C  18.76  26.7  11.84  #78
| 91>   C  19.78  26.78  10.68  #79
| 92>   C  20.78  25.57  10.82  #80
| 93>   H  20.01  23.74  11.53  #81
| 94>   H  21.05  24.62  12.71  #82
| 95>   H  19.09  25.47  13.56  #83
| 96>   H  18.16  24.73  12.37  #84
| 97>   H  18.91  27.43  12.67  #85
| 98>   H  17.81  26.78  11.38  #86
| 99>   H  20.38  27.72  10.87  #87
|100>   H  19.31  26.77  9.71  #88
|101>   H  21.84  25.9  10.86  #89
|102>   H  20.88  25.02  9.89  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.810000   21.310000   13.770000
  C     19.170000   19.990000   14.470000
  C     19.270000   20.220000   16.040000
  C     19.200000   21.780000   16.150000
  C     18.550000   22.370000   14.900000
  H     17.960000   21.260000   13.140000
  H     19.700000   21.680000   13.230000
  H     20.160000   19.650000   14.130000
  H     18.480000   19.180000   14.280000
  H     20.120000   19.760000   16.540000
  H     18.400000   19.850000   16.600000
  H     20.220000   22.280000   16.250000
  H     18.590000   21.990000   17.000000
  H     18.910000   23.350000   14.720000
  H     17.470000   22.520000   14.910000
  C     19.360000   16.140000   12.920000
  C     18.330000   16.300000   14.020000
  C     17.700000   14.920000   14.230000
  C     18.240000   14.030000   13.140000
  C     19.170000   14.790000   12.280000
  H     20.390000   16.310000   13.330000
  H     19.230000   16.890000   12.150000
  H     17.600000   17.030000   13.730000
  H     18.760000   16.700000   14.950000
  H     16.570000   15.050000   14.200000
  H     17.930000   14.510000   15.210000
  H     17.440000   13.440000   12.590000
  H     18.800000   13.150000   13.530000
  H     18.880000   14.970000   11.220000
  H     20.160000   14.380000   12.170000
  C     20.570000   23.750000   18.620000
  C     20.920000   22.310000   19.130000
  C     19.740000   21.780000   20.000000
  C     18.520000   22.690000   19.790000
  C     19.040000   23.930000   18.950000
  H     20.760000   23.920000   17.580000
  H     21.260000   24.450000   19.080000
  H     21.820000   22.280000   19.790000
  H     21.170000   21.810000   18.220000
  H     20.100000   21.750000   21.040000
  H     19.440000   20.800000   19.620000
  H     18.040000   23.060000   20.700000
  H     17.730000   22.180000   19.220000
  H     18.870000   24.940000   19.460000
  H     18.460000   23.980000   18.080000
  C     23.250000   19.570000   14.690000
  C     22.830000   21.010000   14.850000
  C     22.540000   21.520000   13.420000
  C     22.620000   20.350000   12.450000
  C     22.930000   19.070000   13.260000
  H     22.600000   19.070000   15.380000
  H     24.390000   19.510000   14.890000
  H     23.690000   21.600000   15.290000
  H     22.030000   21.120000   15.570000
  H     23.430000   22.020000   13.010000
  H     21.560000   22.050000   13.260000
  H     23.350000   20.480000   11.660000
  H     21.620000   20.230000   12.050000
  H     23.680000   18.650000   12.760000
  H     21.970000   18.460000   13.240000
  C     17.100000   22.940000    9.910000
  C     17.110000   24.180000    9.040000
  C     17.760000   23.770000    7.730000
  C     18.340000   22.330000    7.900000
  C     18.130000   21.920000    9.330000
  H     16.050000   22.540000    9.880000
  H     17.360000   23.130000   10.960000
  H     17.650000   24.960000    9.550000
  H     16.100000   24.460000    8.760000
  H     18.530000   24.480000    7.430000
  H     16.970000   23.820000    6.960000
  H     19.400000   22.430000    7.620000
  H     17.840000   21.680000    7.140000
  H     19.070000   21.910000    9.900000
  H     17.690000   20.910000    9.420000
  C     20.240000   24.760000   11.980000
  C     18.980000   25.410000   12.480000
  C     18.760000   26.700000   11.840000
  C     19.780000   26.780000   10.680000
  C     20.780000   25.570000   10.820000
  H     20.010000   23.740000   11.530000
  H     21.050000   24.620000   12.710000
  H     19.090000   25.470000   13.560000
  H     18.160000   24.730000   12.370000
  H     18.910000   27.430000   12.670000
  H     17.810000   26.780000   11.380000
  H     20.380000   27.720000   10.870000
  H     19.310000   26.770000    9.710000
  H     21.840000   25.900000   10.860000
  H     20.880000   25.020000    9.890000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.545749   40.270064   26.021529
   1 C     6.0000    0    12.011   36.226050   37.775625   27.344337
   2 C     6.0000    0    12.011   36.415023   38.210262   30.311207
   3 C     6.0000    0    12.011   36.282742   41.158235   30.519077
   4 C     6.0000    0    12.011   35.054420   42.273174   28.156919
   5 H     1.0000    0     1.008   33.939481   40.175578   24.831001
   6 H     1.0000    0     1.008   37.227605   40.969263   25.001077
   7 H     1.0000    0     1.008   38.096879   37.133119   26.701830
   8 H     1.0000    0     1.008   34.922139   36.244947   26.985289
   9 H     1.0000    0     1.008   38.021290   37.340988   31.256070
  10 H     1.0000    0     1.008   34.770961   37.511064   31.369454
  11 H     1.0000    0     1.008   38.210262   42.103098   30.708050
  12 H     1.0000    0     1.008   35.130009   41.555078   32.125344
  13 H     1.0000    0     1.008   35.734721   44.125105   27.816769
  14 H     1.0000    0     1.008   33.013516   42.556633   28.175817
  15 C     6.0000    0    12.011   36.585098   30.500180   24.415262
  16 C     6.0000    0    12.011   34.638680   30.802536   26.493960
  17 C     6.0000    0    12.011   33.448153   28.194714   26.890803
  18 C     6.0000    0    12.011   34.468605   26.512858   24.831001
  19 C     6.0000    0    12.011   36.226050   27.949050   23.205837
  20 H     1.0000    0     1.008   38.531516   30.821433   25.190049
  21 H     1.0000    0     1.008   36.339434   31.917474   22.960173
  22 H     1.0000    0     1.008   33.259180   32.182036   25.945940
  23 H     1.0000    0     1.008   35.451262   31.558426   28.251406
  24 H     1.0000    0     1.008   31.312762   28.440378   26.834111
  25 H     1.0000    0     1.008   33.882790   27.419926   28.742734
  26 H     1.0000    0     1.008   32.956824   25.397919   23.791652
  27 H     1.0000    0     1.008   35.526851   24.849899   25.567995
  28 H     1.0000    0     1.008   35.678029   28.289200   21.202727
  29 H     1.0000    0     1.008   38.096879   27.174262   22.997967
  30 C     6.0000    0    12.011   38.871667   44.880996   35.186701
  31 C     6.0000    0    12.011   39.533071   42.159790   36.150461
  32 C     6.0000    0    12.011   37.303194   41.158235   37.794523
  33 C     6.0000    0    12.011   34.997728   42.877886   37.397680
  34 C     6.0000    0    12.011   35.980386   45.221146   35.810310
  35 H     1.0000    0     1.008   39.230715   45.202249   33.221385
  36 H     1.0000    0     1.008   40.175578   46.203804   36.055975
  37 H     1.0000    0     1.008   41.233824   42.103098   37.397680
  38 H     1.0000    0     1.008   40.005502   41.214927   34.430810
  39 H     1.0000    0     1.008   37.983495   41.101543   39.759838
  40 H     1.0000    0     1.008   36.736276   39.306304   37.076427
  41 H     1.0000    0     1.008   34.090659   43.577085   39.117331
  42 H     1.0000    0     1.008   33.504844   41.914126   36.320536
  43 H     1.0000    0     1.008   35.659132   47.129770   36.774071
  44 H     1.0000    0     1.008   34.884344   45.315633   34.166249
  45 C     6.0000    0    12.011   43.936133   36.981940   27.760077
  46 C     6.0000    0    12.011   43.142448   39.703146   28.062433
  47 C     6.0000    0    12.011   42.594427   40.666906   25.360125
  48 C     6.0000    0    12.011   42.745605   38.455927   23.527090
  49 C     6.0000    0    12.011   43.331420   36.037077   25.057769
  50 H     1.0000    0     1.008   42.707811   36.037077   29.063988
  51 H     1.0000    0     1.008   46.090420   36.868557   28.138022
  52 H     1.0000    0     1.008   44.767612   40.818084   28.893913
  53 H     1.0000    0     1.008   41.630667   39.911016   29.423036
  54 H     1.0000    0     1.008   44.276283   41.611769   24.585337
  55 H     1.0000    0     1.008   40.742495   41.668461   25.057769
  56 H     1.0000    0     1.008   44.125105   38.701591   22.034207
  57 H     1.0000    0     1.008   40.855879   38.229160   22.771200
  58 H     1.0000    0     1.008   44.748715   35.243392   24.112905
  59 H     1.0000    0     1.008   41.517283   34.884344   25.019974
  60 C     6.0000    0    12.011   32.314317   43.350318   18.727186
  61 C     6.0000    0    12.011   32.333214   45.693578   17.083124
  62 C     6.0000    0    12.011   33.561536   44.918790   14.607583
  63 C     6.0000    0    12.011   34.657577   42.197585   14.928836
  64 C     6.0000    0    12.011   34.260735   41.422797   17.631145
  65 H     1.0000    0     1.008   30.330104   42.594427   18.670494
  66 H     1.0000    0     1.008   32.805646   43.709365   20.711398
  67 H     1.0000    0     1.008   33.353666   47.167564   18.046885
  68 H     1.0000    0     1.008   30.424591   46.222701   16.554001
  69 H     1.0000    0     1.008   35.016625   46.260496   14.040665
  70 H     1.0000    0     1.008   32.068652   45.013277   13.152494
  71 H     1.0000    0     1.008   36.660687   42.386557   14.399713
  72 H     1.0000    0     1.008   33.712714   40.969263   13.492645
  73 H     1.0000    0     1.008   36.037077   41.403900   18.708289
  74 H     1.0000    0     1.008   33.429255   39.514173   17.801220
  75 C     6.0000    0    12.011   38.248057   46.789619   22.638919
  76 C     6.0000    0    12.011   35.867002   48.017941   23.583782
  77 C     6.0000    0    12.011   35.451262   50.455688   22.374357
  78 C     6.0000    0    12.011   37.378783   50.606866   20.182275
  79 C     6.0000    0    12.011   39.268509   48.320297   20.446837
  80 H     1.0000    0     1.008   37.813420   44.862098   21.788542
  81 H     1.0000    0     1.008   39.778735   46.525057   24.018419
  82 H     1.0000    0     1.008   36.074872   48.131325   25.624686
  83 H     1.0000    0     1.008   34.317427   46.732927   23.375912
  84 H     1.0000    0     1.008   35.734721   51.835188   23.942830
  85 H     1.0000    0     1.008   33.656022   50.606866   21.505083
  86 H     1.0000    0     1.008   38.512619   52.383208   20.541323
  87 H     1.0000    0     1.008   36.490612   50.587969   18.349241
  88 H     1.0000    0     1.008   41.271619   48.943907   20.522426
  89 H     1.0000    0     1.008   39.457482   47.280948   18.689391

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.536879956275     0.00000000     0.00000000
 C      2   1   0     1.589905657578   109.89213407     0.00000000
 C      3   2   1     1.565439235486   102.16546419   350.29811500
 C      4   3   2     1.527448853481   110.27017026    21.70157596
 H      1   2   3     1.059197809665   114.72987152   233.97678012
 H      1   2   3     1.104807675571   108.75747224   107.93099325
 H      2   1   3     1.100590750461   109.59251278   242.63063639
 H      2   1   3     1.080879271704   114.45903947   122.74800492
 H      3   2   1     1.088163590643   116.21331334   224.17723415
 H      3   2   1     1.098817546274   113.87528892   103.32338376
 H      4   3   2     1.140350823212   113.77233082   262.20501499
 H      4   3   2     1.067098870771   106.11970158   140.11253787
 H      5   4   3     1.059433811052   110.59390847   208.34858560
 H      5   4   3     1.090412765883   117.84706042    91.39466914
 C      9   2   1     3.444648022658   124.58834524   122.52946869
 C     16   9   2     1.515420733658    56.39939731   142.13361606
 C     17  16   9     1.531469882172   106.49874256   173.30452603
 C     18  17  16     1.507249149942   106.59076996   352.90418215
 C     19  18  17     1.477193284577   110.04636228     0.26019377
 H     16   9   2     1.121561411604    87.50769625    25.97095384
 H     16   9   2     1.082728036028    68.82506248   278.41833992
 H     17  16   9     1.072333903222   109.77146031    52.17002282
 H     17  16   9     1.099909087152   112.73212778   296.35638857
 H     18  17  16     1.137848847607   107.57571408   230.43977701
 H     18  17  16     1.086922260330   112.11639668   114.18366328
 H     19  18  17     1.136045773726   113.85881126   228.93347598
 H     19  18  17     1.113597772986   113.17328490   120.02587904
 H     20  19  18     1.113597772986   118.25354081   245.94041406
 H     20  19  18     1.077172223927   116.24734871   124.42201695
 C     12   4   3     2.810747231609   114.49625767   240.68671160
 C     31  12   4     1.567226850204    79.72693813    83.54713713
 C     32  31  12     1.558909875522   108.96238209   254.00267886
 C     33  32  31     1.536424420530   108.86890512    13.24581399
 C     31  12   4     1.575499920660    96.62891759   339.74947580
 H     31  12   4     1.070794097854    44.45360149   226.44531803
 H     31  12   4     1.085218871933   140.70812143   189.83055547
 H     32  31  12     1.116467643956   113.39597805   136.54898904
 H     32  31  12     1.067988763986   101.83911582    21.24821652
 H     33  32  31     1.100954131651   106.79435494   249.87145764
 H     33  32  31     1.093069073755   108.57497457   127.50879728
 H     34  33  32     1.093343495888   115.80308926   230.57840471
 H     34  33  32     1.099590832992   111.50797645   109.48409436
 H     35  31  12     1.144159079849   109.78592677   213.44153008
 H     35  31  12     1.046804661816   111.68125414   328.54953436
 C      8   2   1     3.141353211595   146.88840888    95.86689120
 C     46   8   2     1.508509197851    73.78327810   311.00844931
 C     47  46   8     1.545671375164   105.60945396   287.80198380
 C     48  47  46     1.521906698849   109.03462556     6.90514248
 C     49  48  47     1.546156525065   108.24467689     1.33825357
 H     46   8   2     1.071727577326    61.97027653    64.61651092
 H     46   8   2     1.158965055556   178.45789616   133.80007606
 H     47  46   8     1.131945228357   109.10210023   170.44294775
 H     47  46   8     1.081896483033   111.93273256    55.30559270
 H     48  47  46     1.100090905335   110.05867972   265.13040551
 H     48  47  46     1.125566524022   116.75879833   130.25210640
 H     49  48  47     1.083466658463   114.07295929   238.20757130
 H     49  48  47     1.083697374732   105.77588121   115.34428418
 H     50  49  48     0.994434512675   103.73640893   228.57062162
 H     50  49  48     1.137585161647   105.39720920   108.85788523
 C      6   1   2     3.740975808529   132.59654400   214.70615150
 C     61   6   1     1.514793715329   149.54014814   319.97173987
 C     62  61   6     1.518782407062   106.09477050   125.97810128
 C     63  62  61     1.561697794069   108.29867303   351.37888896
 C     64  63  62     1.502364802570   107.65810740   355.89418280
 H     61   6   1     1.124010676106    94.47249488   186.24009645
 H     61   6   1     1.098271369016    36.65986257   300.61640357
 H     62  61   6     1.077079384261   108.91527639     4.15978254
 H     62  61   6     1.084850220076   110.69352233   238.44374082
 H     63  62  61     1.089495295997   111.34928502   228.29566828
 H     63  62  61     1.104309739158   106.44113982   112.61402147
 H     64  63  62     1.100908715562   104.24972198   234.86134084
 H     64  63  62     1.118078709215   107.21593423   120.39999398
 H     65  64  63     1.099363452185   112.11539258   252.31433784
 H     65  64  63     1.105350623106   112.48882066   131.86137836
 C     56  48  47     3.274889311107   142.76418821   130.62784598
 C     76  56  48     1.503362896975   124.44474136   209.16837663
 C     77  76  56     1.456742942320   111.30491353   171.49936022
 C     78  77  76     1.546738504079   106.00353949    10.71572274
 C     76  56  48     1.514364553204   126.74687356    28.51371215
 H     76  56  48     1.138332113225    59.63294547   114.03889621
 H     76  56  48     1.099363452185    48.55579011   306.35750567
 H     77  76  56     1.087244222794   105.63073607    47.57609969
 H     77  76  56     1.070934171646   109.45357278   297.99838365
 H     78  77  76     1.115481958617   103.43322209   248.41858801
 H     78  77  76     1.058536725863   113.16504913   125.50039208
 H     79  78  77     1.131238259608   105.47298849   236.71663173
 H     79  78  77     1.077914653393   112.75951537   112.99900984
 H     80  76  56     1.110900535602   118.13524629   307.99471623
 H     80  76  56     1.085080642164   114.72524191    59.27694413

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.904282218073     0.00000000     0.00000000
 C      2   1   0     3.004486271595   109.89213407     0.00000000
 C      3   2   1     2.958251434364   102.16546419   350.29811500
 C      4   3   2     2.886460016651   110.27017026    21.70157596
 H      1   2   3     2.001593781917   114.72987152   233.97678012
 H      1   2   3     2.087783937483   108.75747224   107.93099325
 H      2   1   3     2.079815103898   109.59251278   242.63063639
 H      2   1   3     2.042565807353   114.45903947   122.74800492
 H      3   2   1     2.056331175219   116.21331334   224.17723415
 H      3   2   1     2.076464233606   113.87528892   103.32338376
 H      4   3   2     2.154950752462   113.77233082   262.20501499
 H      4   3   2     2.016524623573   106.11970158   140.11253787
 H      5   4   3     2.002039759905   110.59390847   208.34858560
 H      5   4   3     2.060581500450   117.84706042    91.39466914
 C      9   2   1     6.509441390577   124.58834524   122.52946869
 C     16   9   2     2.863730164279    56.39939731   142.13361606
 C     17  16   9     2.894058659654   106.49874256   173.30452603
 C     18  17  16     2.848288108975   106.59076996   352.90418215
 C     19  18  17     2.791490754719   110.04636228     0.26019377
 H     16   9   2     2.119443910306    87.50769625    25.97095384
 H     16   9   2     2.046059465610    68.82506248   278.41833992
 H     17  16   9     2.026417401209   109.77146031    52.17002282
 H     17  16   9     2.078526946929   112.73212778   296.35638857
 H     18  17  16     2.150222703775   107.57571408   230.43977701
 H     18  17  16     2.053985400886   112.11639668   114.18366328
 H     19  18  17     2.146815387940   113.85881126   228.93347598
 H     19  18  17     2.104394814289   113.17328490   120.02587904
 H     20  19  18     2.104394814289   118.25354081   245.94041406
 H     20  19  18     2.035560502289   116.24734871   124.42201695
 C     12   4   3     5.311542499419   114.49625767   240.68671160
 C     31  12   4     2.961629536613    79.72693813    83.54713713
 C     32  31  12     2.945912732202   108.96238209   254.00267886
 C     33  32  31     2.903421380270   108.86890512    13.24581399
 C     31  12   4     2.977263374062    96.62891759   339.74947580
 H     31  12   4     2.023507590764    44.45360149   226.44531803
 H     31  12   4     2.050766463317   140.70812143   189.83055547
 H     32  31  12     2.109818084461   113.39597805   136.54898904
 H     32  31  12     2.018206278038   101.83911582    21.24821652
 H     33  32  31     2.080501794830   106.79435494   249.87145764
 H     33  32  31     2.065601194856   108.57497457   127.50879728
 H     34  33  32     2.066119777532   115.80308926   230.57840471
 H     34  33  32     2.077925533725   111.50797645   109.48409436
 H     35  31  12     2.162147314553   109.78592677   213.44153008
 H     35  31  12     1.978174126545   111.68125414   328.54953436
 C      8   2   1     5.936297259829   146.88840888    95.86689120
 C     46   8   2     2.850669254439    73.78327810   311.00844931
 C     47  46   8     2.920895592101   105.60945396   287.80198380
 C     48  47  46     2.875986862204   109.03462556     6.90514248
 C     49  48  47     2.921812392548   108.24467689     1.33825357
 H     46   8   2     2.025271611316    61.97027653    64.61651092
 H     46   8   2     2.190126553786   178.45789616   133.80007606
 H     47  46   8     2.139066480194   109.10210023   170.44294775
 H     47  46   8     2.044488058186   111.93273256    55.30559270
 H     48  47  46     2.078870533500   110.05867972   265.13040551
 H     48  47  46     2.127012475912   116.75879833   130.25210640
 H     49  48  47     2.047455259729   114.07295929   238.20757130
 H     49  48  47     2.047891250292   105.77588121   115.34428418
 H     50  49  48     1.879208887076   103.73640893   228.57062162
 H     50  49  48     2.149724409526   105.39720920   108.85788523
 C      6   1   2     7.069419751745   132.59654400   214.70615150
 C     61   6   1     2.862545271357   149.54014814   319.97173987
 C     62  61   6     2.870082806364   106.09477050   125.97810128
 C     63  62  61     2.951181134739   108.29867303   351.37888896
 C     64  63  62     2.839058030099   107.65810740   355.89418280
 H     61   6   1     2.124072349444    94.47249488   186.24009645
 H     61   6   1     2.075432108167    36.65986257   300.61640357
 H     62  61   6     2.035385060746   108.91527639     4.15978254
 H     62  61   6     2.050069812269   110.69352233   238.44374082
 H     63  62  61     2.058847733630   111.34928502   228.29566828
 H     63  62  61     2.086842974031   106.44113982   112.61402147
 H     64  63  62     2.080415970859   104.24972198   234.86134084
 H     64  63  62     2.112862556585   107.21593423   120.39999398
 H     65  64  63     2.077495846272   112.11539258   252.31433784
 H     65  64  63     2.088809959629   112.48882066   131.86137836
 C     56  48  47     6.188643916897   142.76418821   130.62784598
 C     76  56  48     2.840944155181   124.44474136   209.16837663
 C     77  76  56     2.752845208508   111.30491353   171.49936022
 C     78  77  76     2.922912173500   106.00353949    10.71572274
 C     76  56  48     2.861734272473   126.74687356    28.51371215
 H     76  56  48     2.151135943444    59.63294547   114.03889621
 H     76  56  48     2.077495846272    48.55579011   306.35750567
 H     77  76  56     2.054593821770   105.63073607    47.57609969
 H     77  76  56     2.023772291870   109.45357278   297.99838365
 H     78  77  76     2.107955409116   103.43322209   248.41858801
 H     78  77  76     2.000344514578   113.16504913   125.50039208
 H     79  78  77     2.137730502872   105.47298849   236.71663173
 H     79  78  77     2.036963490654   112.75951537   112.99900984
 H     80  76  56     2.099297774314   118.13524629   307.99471623
 H     80  76  56     2.050505246910   114.72524191    59.27694413

---------------------
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             ...     84888
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154296
          la=0 lb=0:  29569 shell pairs
          la=1 lb=0:  26810 shell pairs
          la=1 lb=1:   6126 shell pairs
          la=2 lb=0:   9865 shell pairs
          la=2 lb=1:   4415 shell pairs
          la=2 lb=2:    812 shell pairs
          la=3 lb=0:   4477 shell pairs
          la=3 lb=1:   1976 shell pairs
          la=3 lb=2:    680 shell pairs
          la=3 lb=3:    158 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3009.865854042472 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.0 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            ....   3009.8658540425 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.549e-05
Time for diagonalization                   ...    0.255 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.496 sec

Time for model grid setup =    0.951 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                  ...    46637
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94934
Total number of batches                      ...     1522
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204564
Total number of batches                      ...     3242
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.588 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3918585192   0.000000000000 0.03832430  0.00044034  0.2358174 0.7000
  1  -1170.0382601175  -0.646401598266 0.03144710  0.00035187  0.1621709 0.7000
                               ***Turning on DIIS***
  2  -1170.4183284299  -0.380068312362 0.02385908  0.00023508  0.1205602 0.7000
  3  -1174.8095874623  -4.391259032382 0.06283874  0.00052346  0.0890687 0.0000
  4  -1170.9708930649   3.838694397359 0.00785638  0.00009750  0.0080018 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  -1171.22484766  -0.2539545920  0.000936  0.000936  0.002578  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19553359   0.0293140628  0.000424  0.000528  0.003400  0.000039
  7  -1171.19566160  -0.0001280075  0.000147  0.000285  0.001074  0.000015
  8  -1171.19568106  -0.0000194563  0.000051  0.000050  0.000389  0.000004
  9  -1171.19568234  -0.0000012789  0.000011  0.000013  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.571896539 Eh
New exchange energy                            =   -177.571955761 Eh
Exchange energy change after final integration =     -0.000059222 Eh
Total energy after final integration           =  -1171.195741552 Eh
Final COS-X integration done in                =    44.959 sec

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

Total Energy       :        -1171.19574155 Eh          -31869.85636 eV

Components:
Nuclear Repulsion  :         3009.86585404 Eh           81902.61374 eV
Electronic Energy  :        -4181.06159559 Eh         -113772.47010 eV
One Electron Energy:        -7572.44923301 Eh         -206056.81936 eV
Two Electron Energy:         3391.38763741 Eh           92284.34926 eV
Max COSX asymmetry :            0.00000961 Eh               0.00026 eV

Virial components:
Potential Energy   :        -2341.96299006 Eh          -63728.05283 eV
Kinetic Energy     :         1170.76724851 Eh           31858.19647 eV
Virial Ratio       :            2.00036599


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

  Last Energy change         ...    6.8185e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.5665e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6804e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1989e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2944e-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     -11.217927      -305.2553 
   1   2.0000     -11.214990      -305.1754 
   2   2.0000     -11.214346      -305.1579 
   3   2.0000     -11.214242      -305.1550 
   4   2.0000     -11.213980      -305.1479 
   5   2.0000     -11.213697      -305.1402 
   6   2.0000     -11.213062      -305.1229 
   7   2.0000     -11.212983      -305.1208 
   8   2.0000     -11.212807      -305.1160 
   9   2.0000     -11.212736      -305.1141 
  10   2.0000     -11.212616      -305.1108 
  11   2.0000     -11.211895      -305.0912 
  12   2.0000     -11.211685      -305.0855 
  13   2.0000     -11.210432      -305.0514 
  14   2.0000     -11.210298      -305.0477 
  15   2.0000     -11.209780      -305.0336 
  16   2.0000     -11.209275      -305.0199 
  17   2.0000     -11.208777      -305.0063 
  18   2.0000     -11.208552      -305.0002 
  19   2.0000     -11.207703      -304.9771 
  20   2.0000     -11.207450      -304.9702 
  21   2.0000     -11.205223      -304.9096 
  22   2.0000     -11.204274      -304.8838 
  23   2.0000     -11.203904      -304.8737 
  24   2.0000     -11.203385      -304.8596 
  25   2.0000     -11.202727      -304.8417 
  26   2.0000     -11.202332      -304.8309 
  27   2.0000     -11.201160      -304.7990 
  28   2.0000     -11.199123      -304.7436 
  29   2.0000     -11.196755      -304.6792 
  30   2.0000      -1.122264       -30.5384 
  31   2.0000      -1.119910       -30.4743 
  32   2.0000      -1.112472       -30.2719 
  33   2.0000      -1.112354       -30.2687 
  34   2.0000      -1.100511       -29.9464 
  35   2.0000      -1.092125       -29.7182 
  36   2.0000      -0.972761       -26.4702 
  37   2.0000      -0.970232       -26.4014 
  38   2.0000      -0.968785       -26.3620 
  39   2.0000      -0.968223       -26.3467 
  40   2.0000      -0.963531       -26.2190 
  41   2.0000      -0.960313       -26.1314 
  42   2.0000      -0.958911       -26.0933 
  43   2.0000      -0.957013       -26.0416 
  44   2.0000      -0.955889       -26.0111 
  45   2.0000      -0.954885       -25.9837 
  46   2.0000      -0.953004       -25.9326 
  47   2.0000      -0.949199       -25.8290 
  48   2.0000      -0.777455       -21.1556 
  49   2.0000      -0.773844       -21.0574 
  50   2.0000      -0.773329       -21.0433 
  51   2.0000      -0.772235       -21.0136 
  52   2.0000      -0.770327       -20.9617 
  53   2.0000      -0.768569       -20.9138 
  54   2.0000      -0.766862       -20.8674 
  55   2.0000      -0.765986       -20.8435 
  56   2.0000      -0.763449       -20.7745 
  57   2.0000      -0.762895       -20.7594 
  58   2.0000      -0.760500       -20.6943 
  59   2.0000      -0.755781       -20.5658 
  60   2.0000      -0.676081       -18.3971 
  61   2.0000      -0.670182       -18.2366 
  62   2.0000      -0.656517       -17.8647 
  63   2.0000      -0.654227       -17.8024 
  64   2.0000      -0.653440       -17.7810 
  65   2.0000      -0.650970       -17.7138 
  66   2.0000      -0.649606       -17.6767 
  67   2.0000      -0.643757       -17.5175 
  68   2.0000      -0.635440       -17.2912 
  69   2.0000      -0.630586       -17.1591 
  70   2.0000      -0.627308       -17.0699 
  71   2.0000      -0.624388       -16.9905 
  72   2.0000      -0.593331       -16.1454 
  73   2.0000      -0.582455       -15.8494 
  74   2.0000      -0.579005       -15.7555 
  75   2.0000      -0.573136       -15.5958 
  76   2.0000      -0.571690       -15.5565 
  77   2.0000      -0.570074       -15.5125 
  78   2.0000      -0.565986       -15.4013 
  79   2.0000      -0.565602       -15.3908 
  80   2.0000      -0.564678       -15.3657 
  81   2.0000      -0.561960       -15.2917 
  82   2.0000      -0.560936       -15.2639 
  83   2.0000      -0.557143       -15.1606 
  84   2.0000      -0.499161       -13.5829 
  85   2.0000      -0.497701       -13.5431 
  86   2.0000      -0.490128       -13.3371 
  87   2.0000      -0.488897       -13.3036 
  88   2.0000      -0.487433       -13.2637 
  89   2.0000      -0.485765       -13.2183 
  90   2.0000      -0.483694       -13.1620 
  91   2.0000      -0.480997       -13.0886 
  92   2.0000      -0.479578       -13.0500 
  93   2.0000      -0.477680       -12.9983 
  94   2.0000      -0.476439       -12.9646 
  95   2.0000      -0.474577       -12.9139 
  96   2.0000      -0.472949       -12.8696 
  97   2.0000      -0.468349       -12.7444 
  98   2.0000      -0.466099       -12.6832 
  99   2.0000      -0.465061       -12.6549 
 100   2.0000      -0.463874       -12.6226 
 101   2.0000      -0.459603       -12.5064 
 102   2.0000      -0.457893       -12.4599 
 103   2.0000      -0.455186       -12.3862 
 104   2.0000      -0.451045       -12.2736 
 105   2.0000      -0.450647       -12.2627 
 106   2.0000      -0.448988       -12.2176 
 107   2.0000      -0.447303       -12.1717 
 108   2.0000      -0.446197       -12.1416 
 109   2.0000      -0.444765       -12.1027 
 110   2.0000      -0.444502       -12.0955 
 111   2.0000      -0.443086       -12.0570 
 112   2.0000      -0.441075       -12.0023 
 113   2.0000      -0.436576       -11.8798 
 114   2.0000      -0.435112       -11.8400 
 115   2.0000      -0.431888       -11.7523 
 116   2.0000      -0.427204       -11.6248 
 117   2.0000      -0.424699       -11.5567 
 118   2.0000      -0.422200       -11.4886 
 119   2.0000      -0.420255       -11.4357 
 120   0.0000       0.110870         3.0169 
 121   0.0000       0.120432         3.2771 
 122   0.0000       0.124082         3.3764 
 123   0.0000       0.134383         3.6568 
 124   0.0000       0.137846         3.7510 
 125   0.0000       0.142092         3.8665 
 126   0.0000       0.148243         4.0339 
 127   0.0000       0.150346         4.0911 
 128   0.0000       0.150788         4.1032 
 129   0.0000       0.158134         4.3030 
 130   0.0000       0.160565         4.3692 
 131   0.0000       0.163416         4.4468 
 132   0.0000       0.165387         4.5004 
 133   0.0000       0.168436         4.5834 
 134   0.0000       0.173387         4.7181 
 135   0.0000       0.176340         4.7985 
 136   0.0000       0.182541         4.9672 
 137   0.0000       0.183353         4.9893 
 138   0.0000       0.185600         5.0504 
 139   0.0000       0.189555         5.1580 
 140   0.0000       0.190868         5.1938 
 141   0.0000       0.192676         5.2430 
 142   0.0000       0.196781         5.3547 
 143   0.0000       0.198171         5.3925 
 144   0.0000       0.200383         5.4527 
 145   0.0000       0.202934         5.5221 
 146   0.0000       0.204983         5.5779 
 147   0.0000       0.209383         5.6976 
 148   0.0000       0.210918         5.7394 
 149   0.0000       0.211747         5.7619 
 150   0.0000       0.216183         5.8826 
 151   0.0000       0.217620         5.9218 
 152   0.0000       0.222557         6.0561 
 153   0.0000       0.224752         6.1158 
 154   0.0000       0.229702         6.2505 
 155   0.0000       0.232738         6.3331 
 156   0.0000       0.240285         6.5385 
 157   0.0000       0.243559         6.6276 
 158   0.0000       0.246146         6.6980 
 159   0.0000       0.252208         6.8629 
 160   0.0000       0.255423         6.9504 
 161   0.0000       0.258164         7.0250 
 162   0.0000       0.260664         7.0930 
 163   0.0000       0.262256         7.1363 
 164   0.0000       0.264309         7.1922 
 165   0.0000       0.267099         7.2681 
 166   0.0000       0.270668         7.3653 
 167   0.0000       0.273182         7.4337 
 168   0.0000       0.275140         7.4869 
 169   0.0000       0.277234         7.5439 
 170   0.0000       0.281205         7.6520 
 171   0.0000       0.281743         7.6666 
 172   0.0000       0.282247         7.6803 
 173   0.0000       0.287095         7.8122 
 174   0.0000       0.288005         7.8370 
 175   0.0000       0.288932         7.8622 
 176   0.0000       0.291682         7.9371 
 177   0.0000       0.294052         8.0016 
 178   0.0000       0.294846         8.0232 
 179   0.0000       0.296796         8.0762 
 180   0.0000       0.298359         8.1188 
 181   0.0000       0.299488         8.1495 
 182   0.0000       0.304538         8.2869 
 183   0.0000       0.310861         8.4589 
 184   0.0000       0.312030         8.4908 
 185   0.0000       0.312846         8.5130 
 186   0.0000       0.315344         8.5809 
 187   0.0000       0.319534         8.6950 
 188   0.0000       0.321907         8.7595 
 189   0.0000       0.324132         8.8201 
 190   0.0000       0.325299         8.8518 
 191   0.0000       0.331002         9.0070 
 192   0.0000       0.332567         9.0496 
 193   0.0000       0.336684         9.1616 
 194   0.0000       0.338265         9.2047 
 195   0.0000       0.340511         9.2658 
 196   0.0000       0.342784         9.3276 
 197   0.0000       0.344755         9.3813 
 198   0.0000       0.346661         9.4331 
 199   0.0000       0.350582         9.5398 
 200   0.0000       0.351734         9.5712 
 201   0.0000       0.353037         9.6066 
 202   0.0000       0.357052         9.7159 
 203   0.0000       0.359856         9.7922 
 204   0.0000       0.362395         9.8613 
 205   0.0000       0.369203        10.0465 
 206   0.0000       0.372965        10.1489 
 207   0.0000       0.377104        10.2615 
 208   0.0000       0.381038        10.3686 
 209   0.0000       0.382584        10.4106 
 210   0.0000       0.386683        10.5222 
 211   0.0000       0.388697        10.5770 
 212   0.0000       0.392926        10.6921 
 213   0.0000       0.395592        10.7646 
 214   0.0000       0.396435        10.7875 
 215   0.0000       0.405117        11.0238 
 216   0.0000       0.409257        11.1364 
 217   0.0000       0.410614        11.1734 
 218   0.0000       0.416208        11.3256 
 219   0.0000       0.417995        11.3742 
 220   0.0000       0.420528        11.4432 
 221   0.0000       0.423637        11.5278 
 222   0.0000       0.426916        11.6170 
 223   0.0000       0.429126        11.6771 
 224   0.0000       0.430455        11.7133 
 225   0.0000       0.437664        11.9094 
 226   0.0000       0.439834        11.9685 
 227   0.0000       0.441905        12.0248 
 228   0.0000       0.444204        12.0874 
 229   0.0000       0.449497        12.2314 
 230   0.0000       0.458068        12.4647 
 231   0.0000       0.459455        12.5024 
 232   0.0000       0.461450        12.5567 
 233   0.0000       0.467599        12.7240 
 234   0.0000       0.468079        12.7371 
 235   0.0000       0.472368        12.8538 
 236   0.0000       0.478581        13.0229 
 237   0.0000       0.482324        13.1247 
 238   0.0000       0.486683        13.2433 
 239   0.0000       0.490199        13.3390 
 240   0.0000       0.492675        13.4064 
 241   0.0000       0.495888        13.4938 
 242   0.0000       0.499481        13.5916 
 243   0.0000       0.502680        13.6786 
 244   0.0000       0.506148        13.7730 
 245   0.0000       0.510641        13.8953 
 246   0.0000       0.514603        14.0031 
 247   0.0000       0.516401        14.0520 
 248   0.0000       0.519427        14.1343 
 249   0.0000       0.524570        14.2743 
 250   0.0000       0.524851        14.2819 
 251   0.0000       0.526204        14.3187 
 252   0.0000       0.533497        14.5172 
 253   0.0000       0.536168        14.5899 
 254   0.0000       0.538448        14.6519 
 255   0.0000       0.540587        14.7101 
 256   0.0000       0.542680        14.7671 
 257   0.0000       0.545144        14.8341 
 258   0.0000       0.547964        14.9109 
 259   0.0000       0.551785        15.0148 
 260   0.0000       0.554371        15.0852 
 261   0.0000       0.556859        15.1529 
 262   0.0000       0.558222        15.1900 
 263   0.0000       0.560588        15.2544 
 264   0.0000       0.564412        15.3584 
 265   0.0000       0.566131        15.4052 
 266   0.0000       0.567610        15.4454 
 267   0.0000       0.568555        15.4712 
 268   0.0000       0.572102        15.5677 
 269   0.0000       0.575922        15.6716 
 270   0.0000       0.576985        15.7006 
 271   0.0000       0.578386        15.7387 
 272   0.0000       0.579505        15.7691 
 273   0.0000       0.583936        15.8897 
 274   0.0000       0.585417        15.9300 
 275   0.0000       0.587561        15.9884 
 276   0.0000       0.592128        16.1126 
 277   0.0000       0.594460        16.1761 
 278   0.0000       0.595326        16.1997 
 279   0.0000       0.597437        16.2571 
 280   0.0000       0.598626        16.2895 
 281   0.0000       0.602908        16.4060 
 282   0.0000       0.603594        16.4246 
 283   0.0000       0.603960        16.4346 
 284   0.0000       0.604698        16.4547 
 285   0.0000       0.607368        16.5273 
 286   0.0000       0.610121        16.6022 
 287   0.0000       0.611292        16.6341 
 288   0.0000       0.613049        16.6819 
 289   0.0000       0.615096        16.7376 
 290   0.0000       0.616401        16.7731 
 291   0.0000       0.619498        16.8574 
 292   0.0000       0.620683        16.8896 
 293   0.0000       0.622137        16.9292 
 294   0.0000       0.626111        17.0374 
 295   0.0000       0.628978        17.1154 
 296   0.0000       0.630727        17.1629 
 297   0.0000       0.631836        17.1931 
 298   0.0000       0.633738        17.2449 
 299   0.0000       0.636616        17.3232 
 300   0.0000       0.640120        17.4185 
 301   0.0000       0.643734        17.5169 
 302   0.0000       0.645107        17.5542 
 303   0.0000       0.648096        17.6356 
 304   0.0000       0.650011        17.6877 
 305   0.0000       0.651393        17.7253 
 306   0.0000       0.655013        17.8238 
 307   0.0000       0.657050        17.8792 
 308   0.0000       0.661119        17.9900 
 309   0.0000       0.666916        18.1477 
 310   0.0000       0.669179        18.2093 
 311   0.0000       0.671842        18.2817 
 312   0.0000       0.675487        18.3809 
 313   0.0000       0.676962        18.4211 
 314   0.0000       0.678706        18.4685 
 315   0.0000       0.680953        18.5297 
 316   0.0000       0.686612        18.6837 
 317   0.0000       0.687358        18.7040 
 318   0.0000       0.691704        18.8222 
 319   0.0000       0.696170        18.9438 
 320   0.0000       0.699431        19.0325 
 321   0.0000       0.700700        19.0670 
 322   0.0000       0.702666        19.1205 
 323   0.0000       0.703566        19.1450 
 324   0.0000       0.706335        19.2204 
 325   0.0000       0.708030        19.2665 
 326   0.0000       0.710615        19.3368 
 327   0.0000       0.712953        19.4004 
 328   0.0000       0.713753        19.4222 
 329   0.0000       0.716546        19.4982 
 330   0.0000       0.718935        19.5632 
 331   0.0000       0.722434        19.6584 
 332   0.0000       0.724299        19.7092 
 333   0.0000       0.726947        19.7812 
 334   0.0000       0.732295        19.9268 
 335   0.0000       0.733030        19.9467 
 336   0.0000       0.736642        20.0451 
 337   0.0000       0.739695        20.1281 
 338   0.0000       0.741440        20.1756 
 339   0.0000       0.745643        20.2900 
 340   0.0000       0.747766        20.3478 
 341   0.0000       0.750908        20.4333 
 342   0.0000       0.751685        20.4544 
 343   0.0000       0.760386        20.6911 
 344   0.0000       0.763284        20.7700 
 345   0.0000       0.769551        20.9406 
 346   0.0000       0.773125        21.0378 
 347   0.0000       0.776258        21.1230 
 348   0.0000       0.778610        21.1871 
 349   0.0000       0.779134        21.2013 
 350   0.0000       0.786845        21.4111 
 351   0.0000       0.790491        21.5104 
 352   0.0000       0.796819        21.6825 
 353   0.0000       0.798851        21.7378 
 354   0.0000       0.802184        21.8285 
 355   0.0000       0.807441        21.9716 
 356   0.0000       0.810277        22.0488 
 357   0.0000       0.816785        22.2259 
 358   0.0000       0.823409        22.4061 
 359   0.0000       0.825535        22.4639 
 360   0.0000       0.830001        22.5855 
 361   0.0000       0.833935        22.6925 
 362   0.0000       0.839634        22.8476 
 363   0.0000       0.841844        22.9077 
 364   0.0000       0.848484        23.0884 
 365   0.0000       0.855877        23.2896 
 366   0.0000       0.857926        23.3453 
 367   0.0000       0.858923        23.3725 
 368   0.0000       0.864559        23.5259 
 369   0.0000       0.865524        23.5521 
 370   0.0000       0.870521        23.6881 
 371   0.0000       0.876431        23.8489 
 372   0.0000       0.878350        23.9011 
 373   0.0000       0.883713        24.0471 
 374   0.0000       0.886105        24.1121 
 375   0.0000       0.893108        24.3027 
 376   0.0000       0.900243        24.4969 
 377   0.0000       0.908733        24.7279 
 378   0.0000       0.909587        24.7511 
 379   0.0000       0.918228        24.9863 
 380   0.0000       0.924532        25.1578 
 381   0.0000       0.933005        25.3884 
 382   0.0000       0.936286        25.4776 
 383   0.0000       0.938110        25.5273 
 384   0.0000       0.944348        25.6970 
 385   0.0000       0.956021        26.0147 
 386   0.0000       0.961115        26.1533 
 387   0.0000       0.966117        26.2894 
 388   0.0000       0.971896        26.4466 
 389   0.0000       0.973385        26.4871 
 390   0.0000       0.979042        26.6411 
 391   0.0000       0.983290        26.7567 
 392   0.0000       0.994526        27.0624 
 393   0.0000       1.006271        27.3820 
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 1207   0.0000       5.008928       136.2999 
 1208   0.0000       5.013066       136.4125 
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 1210   0.0000       5.047594       137.3520 
 1211   0.0000       5.068135       137.9110 
 1212   0.0000       5.069203       137.9400 
 1213   0.0000       5.083364       138.3254 
 1214   0.0000       5.095601       138.6584 
 1215   0.0000       5.118581       139.2837 
 1216   0.0000       5.129882       139.5912 
 1217   0.0000       5.139053       139.8407 
 1218   0.0000       5.142468       139.9337 
 1219   0.0000       5.147232       140.0633 
 1220   0.0000       5.164668       140.5378 
 1221   0.0000       5.176668       140.8643 
 1222   0.0000       5.189747       141.2202 
 1223   0.0000       5.198260       141.4518 
 1224   0.0000       5.200248       141.5059 
 1225   0.0000       5.205822       141.6576 
 1226   0.0000       5.215486       141.9206 
 1227   0.0000       5.235962       142.4778 
 1228   0.0000       5.238087       142.5356 
 1229   0.0000       5.244358       142.7062 
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 1233   0.0000       5.270118       143.4072 
 1234   0.0000       5.275536       143.5546 
 1235   0.0000       5.278825       143.6441 
 1236   0.0000       5.287192       143.8718 
 1237   0.0000       5.292568       144.0181 
 1238   0.0000       5.294181       144.0620 
 1239   0.0000       5.303481       144.3151 
 1240   0.0000       5.326562       144.9431 
 1241   0.0000       5.332701       145.1102 
 1242   0.0000       5.343404       145.4014 
 1243   0.0000       5.359113       145.8289 
 1244   0.0000       5.367143       146.0474 
 1245   0.0000       5.369038       146.0989 
 1246   0.0000       5.377584       146.3315 
 1247   0.0000       5.384009       146.5063 
 1248   0.0000       5.390832       146.6920 
 1249   0.0000       5.403969       147.0495 
 1250   0.0000       5.412850       147.2911 
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 1254   0.0000       5.444792       148.1603 
 1255   0.0000       5.463875       148.6796 
 1256   0.0000       5.470150       148.8503 
 1257   0.0000       5.494798       149.5211 
 1258   0.0000       5.509152       149.9116 
 1259   0.0000       5.523371       150.2986 
 1260   0.0000      23.273352       633.3001 
 1261   0.0000      23.294336       633.8711 
 1262   0.0000      23.338442       635.0713 
 1263   0.0000      23.343517       635.2094 
 1264   0.0000      23.370127       635.9335 
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 1266   0.0000      23.581235       641.6780 
 1267   0.0000      23.593536       642.0128 
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 1269   0.0000      23.609482       642.4467 
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 1272   0.0000      23.620678       642.7513 
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 1280   0.0000      23.689769       644.6314 
 1281   0.0000      23.713462       645.2761 
 1282   0.0000      23.724356       645.5726 
 1283   0.0000      23.726231       645.6236 
 1284   0.0000      23.731727       645.7731 
 1285   0.0000      23.743769       646.1008 
 1286   0.0000      23.746451       646.1738 
 1287   0.0000      23.755748       646.4268 
 1288   0.0000      23.806661       647.8122 
 1289   0.0000      23.863059       649.3469 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.143100
   1 C :   -0.063546
   2 C :   -0.250107
   3 C :   -0.088702
   4 C :   -0.204064
   5 H :    0.097958
   6 H :    0.046230
   7 H :    0.030700
   8 H :    0.084849
   9 H :    0.103491
  10 H :    0.088304
  11 H :    0.068870
  12 H :    0.047098
  13 H :    0.081666
  14 H :    0.082920
  15 C :   -0.181584
  16 C :   -0.185697
  17 C :   -0.124728
  18 C :   -0.184772
  19 C :   -0.132804
  20 H :    0.079927
  21 H :    0.074943
  22 H :    0.077126
  23 H :    0.082476
  24 H :    0.081702
  25 H :    0.085394
  26 H :    0.089862
  27 H :    0.082305
  28 H :    0.078708
  29 H :    0.080716
  30 C :   -0.189044
  31 C :   -0.133071
  32 C :   -0.162887
  33 C :   -0.182056
  34 C :   -0.177883
  35 H :    0.084395
  36 H :    0.089323
  37 H :    0.084694
  38 H :    0.071240
  39 H :    0.093158
  40 H :    0.076942
  41 H :    0.094010
  42 H :    0.082465
  43 H :    0.092357
  44 H :    0.086272
  45 C :   -0.157697
  46 C :   -0.128784
  47 C :   -0.156182
  48 C :   -0.183258
  49 C :   -0.147790
  50 H :    0.070726
  51 H :    0.091136
  52 H :    0.080508
  53 H :    0.055246
  54 H :    0.081579
  55 H :    0.074687
  56 H :    0.086229
  57 H :    0.074957
  58 H :    0.083524
  59 H :    0.075198
  60 C :   -0.177434
  61 C :   -0.073458
  62 C :   -0.202420
  63 C :   -0.150830
  64 C :   -0.172176
  65 H :    0.084029
  66 H :    0.069458
  67 H :    0.038424
  68 H :    0.077899
  69 H :    0.083968
  70 H :    0.077854
  71 H :    0.079279
  72 H :    0.088634
  73 H :    0.091516
  74 H :    0.082441
  75 C :   -0.151751
  76 C :   -0.179336
  77 C :   -0.112265
  78 C :   -0.167648
  79 C :   -0.214975
  80 H :    0.059830
  81 H :    0.098965
  82 H :    0.076755
  83 H :    0.077982
  84 H :    0.089256
  85 H :    0.080766
  86 H :    0.085440
  87 H :    0.096476
  88 H :    0.088513
  89 H :    0.078675
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.229152
   1 C :   -0.228841
   2 C :   -0.226428
   3 C :   -0.244663
   4 C :   -0.237037
   5 H :    0.113345
   6 H :    0.121939
   7 H :    0.125215
   8 H :    0.118530
   9 H :    0.112818
  10 H :    0.119721
  11 H :    0.129083
  12 H :    0.121704
  13 H :    0.113274
  14 H :    0.119273
  15 C :   -0.250547
  16 C :   -0.248386
  17 C :   -0.236971
  18 C :   -0.261279
  19 C :   -0.258057
  20 H :    0.124503
  21 H :    0.122348
  22 H :    0.117042
  23 H :    0.122768
  24 H :    0.129469
  25 H :    0.122393
  26 H :    0.129771
  27 H :    0.131296
  28 H :    0.127311
  29 H :    0.124902
  30 C :   -0.237321
  31 C :   -0.237777
  32 C :   -0.240537
  33 C :   -0.239844
  34 C :   -0.231601
  35 H :    0.109010
  36 H :    0.113957
  37 H :    0.121085
  38 H :    0.113041
  39 H :    0.124396
  40 H :    0.125616
  41 H :    0.117951
  42 H :    0.117281
  43 H :    0.121593
  44 H :    0.106288
  45 C :   -0.244478
  46 C :   -0.253424
  47 C :   -0.251937
  48 C :   -0.252454
  49 C :   -0.231501
  50 H :    0.125077
  51 H :    0.134018
  52 H :    0.127846
  53 H :    0.116432
  54 H :    0.136770
  55 H :    0.124514
  56 H :    0.114631
  57 H :    0.119998
  58 H :    0.099046
  59 H :    0.129107
  60 C :   -0.240095
  61 C :   -0.252922
  62 C :   -0.238446
  63 C :   -0.245356
  64 C :   -0.245467
  65 H :    0.126664
  66 H :    0.117584
  67 H :    0.120863
  68 H :    0.126389
  69 H :    0.117145
  70 H :    0.121683
  71 H :    0.125013
  72 H :    0.126041
  73 H :    0.121297
  74 H :    0.125589
  75 C :   -0.251830
  76 C :   -0.274569
  77 C :   -0.249378
  78 C :   -0.223554
  79 C :   -0.246774
  80 H :    0.131781
  81 H :    0.125192
  82 H :    0.125941
  83 H :    0.121532
  84 H :    0.134981
  85 H :    0.121943
  86 H :    0.129495
  87 H :    0.113965
  88 H :    0.118819
  89 H :    0.114346

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773963  s :     2.773963
      pz      :     1.006797  p :     3.030609
      px      :     1.021135
      py      :     1.002677
      dz2     :     0.050759  d :     0.385163
      dxz     :     0.097454
      dyz     :     0.093099
      dx2y2   :     0.080566
      dxy     :     0.063284
      f0      :     0.006646  f :     0.039416
      f+1     :     0.001503
      f-1     :     0.009563
      f+2     :     0.005732
      f-2     :     0.005168
      f+3     :     0.005289
      f-3     :     0.005514
  1 C s       :     2.778124  s :     2.778124
      pz      :     0.993629  p :     3.030053
      px      :     1.024181
      py      :     1.012243
      dz2     :     0.100798  d :     0.382818
      dxz     :     0.058377
      dyz     :     0.088913
      dx2y2   :     0.050256
      dxy     :     0.084474
      f0      :     0.005446  f :     0.037846
      f+1     :     0.005527
      f-1     :     0.009255
      f+2     :     0.005502
      f-2     :     0.004219
      f+3     :     0.004059
      f-3     :     0.003837
  2 C s       :     2.789430  s :     2.789430
      pz      :     0.994003  p :     3.033160
      px      :     1.034073
      py      :     1.005085
      dz2     :     0.074291  d :     0.367674
      dxz     :     0.085695
      dyz     :     0.082097
      dx2y2   :     0.055453
      dxy     :     0.070138
      f0      :     0.007897  f :     0.036164
      f+1     :     0.003781
      f-1     :     0.006592
      f+2     :     0.004821
      f-2     :     0.004432
      f+3     :     0.004397
      f-3     :     0.004244
  3 C s       :     2.776092  s :     2.776092
      pz      :     1.012836  p :     3.025999
      px      :     1.013147
      py      :     1.000016
      dz2     :     0.091989  d :     0.402700
      dxz     :     0.063908
      dyz     :     0.085868
      dx2y2   :     0.080176
      dxy     :     0.080759
      f0      :     0.006182  f :     0.039873
      f+1     :     0.005672
      f-1     :     0.006374
      f+2     :     0.007864
      f-2     :     0.003650
      f+3     :     0.004750
      f-3     :     0.005382
  4 C s       :     2.770147  s :     2.770147
      pz      :     1.005639  p :     3.030088
      px      :     1.023165
      py      :     1.001284
      dz2     :     0.103014  d :     0.397140
      dxz     :     0.062112
      dyz     :     0.085562
      dx2y2   :     0.103701
      dxy     :     0.042751
      f0      :     0.006639  f :     0.039662
      f+1     :     0.006395
      f-1     :     0.006673
      f+2     :     0.006146
      f-2     :     0.006898
      f+3     :     0.004864
      f-3     :     0.002048
  5 H s       :     0.822474  s :     0.822474
      pz      :     0.021735  p :     0.064181
      px      :     0.028822
      py      :     0.013624
  6 H s       :     0.819679  s :     0.819679
      pz      :     0.016675  p :     0.058382
      px      :     0.027052
      py      :     0.014655
  7 H s       :     0.816739  s :     0.816739
      pz      :     0.014173  p :     0.058046
      px      :     0.029959
      py      :     0.013914
  8 H s       :     0.819822  s :     0.819822
      pz      :     0.013598  p :     0.061647
      px      :     0.022425
      py      :     0.025624
  9 H s       :     0.826587  s :     0.826587
      pz      :     0.017045  p :     0.060595
      px      :     0.027233
      py      :     0.016316
 10 H s       :     0.821988  s :     0.821988
      pz      :     0.017256  p :     0.058291
      px      :     0.026442
      py      :     0.014593
 11 H s       :     0.818695  s :     0.818695
      pz      :     0.010366  p :     0.052222
      px      :     0.027347
      py      :     0.014508
 12 H s       :     0.814608  s :     0.814608
      pz      :     0.027562  p :     0.063689
      px      :     0.021204
      py      :     0.014922
 13 H s       :     0.821858  s :     0.821858
      pz      :     0.014593  p :     0.064869
      px      :     0.017593
      py      :     0.032682
 14 H s       :     0.821347  s :     0.821347
      pz      :     0.012624  p :     0.059380
      px      :     0.033331
      py      :     0.013424
 15 C s       :     2.763651  s :     2.763651
      pz      :     1.008481  p :     3.016169
      px      :     1.001034
      py      :     1.006654
      dz2     :     0.071826  d :     0.425768
      dxz     :     0.074546
      dyz     :     0.115213
      dx2y2   :     0.100903
      dxy     :     0.063280
      f0      :     0.006309  f :     0.044958
      f+1     :     0.004554
      f-1     :     0.008605
      f+2     :     0.006108
      f-2     :     0.006984
      f+3     :     0.007524
      f-3     :     0.004874
 16 C s       :     2.764512  s :     2.764512
      pz      :     1.009014  p :     3.029962
      px      :     1.019429
      py      :     1.001519
      dz2     :     0.082776  d :     0.410877
      dxz     :     0.071483
      dyz     :     0.082999
      dx2y2   :     0.066128
      dxy     :     0.107492
      f0      :     0.004931  f :     0.043034
      f+1     :     0.006230
      f-1     :     0.006611
      f+2     :     0.005396
      f-2     :     0.006575
      f+3     :     0.005499
      f-3     :     0.007792
 17 C s       :     2.770711  s :     2.770711
      pz      :     1.009967  p :     3.015668
      px      :     0.998014
      py      :     1.007688
      dz2     :     0.099653  d :     0.407929
      dxz     :     0.035105
      dyz     :     0.098766
      dx2y2   :     0.105214
      dxy     :     0.069191
      f0      :     0.004720  f :     0.042662
      f+1     :     0.005351
      f-1     :     0.006866
      f+2     :     0.005019
      f-2     :     0.008010
      f+3     :     0.006853
      f-3     :     0.005842
 18 C s       :     2.761128  s :     2.761128
      pz      :     1.020243  p :     3.017893
      px      :     1.013383
      py      :     0.984267
      dz2     :     0.080137  d :     0.436717
      dxz     :     0.087273
      dyz     :     0.098073
      dx2y2   :     0.063239
      dxy     :     0.107994
      f0      :     0.009174  f :     0.045541
      f+1     :     0.004285
      f-1     :     0.006091
      f+2     :     0.007554
      f-2     :     0.006201
      f+3     :     0.007116
      f-3     :     0.005119
 19 C s       :     2.753212  s :     2.753212
      pz      :     0.996149  p :     3.021032
      px      :     1.011104
      py      :     1.013779
      dz2     :     0.113847  d :     0.436878
      dxz     :     0.056526
      dyz     :     0.081998
      dx2y2   :     0.093528
      dxy     :     0.090979
      f0      :     0.004245  f :     0.046935
      f+1     :     0.006080
      f-1     :     0.007935
      f+2     :     0.009009
      f-2     :     0.005947
      f+3     :     0.005327
      f-3     :     0.008393
 20 H s       :     0.822200  s :     0.822200
      pz      :     0.013886  p :     0.053297
      px      :     0.028219
      py      :     0.011191
 21 H s       :     0.818301  s :     0.818301
      pz      :     0.023437  p :     0.059350
      px      :     0.013257
      py      :     0.022657
 22 H s       :     0.821589  s :     0.821589
      pz      :     0.015583  p :     0.061369
      px      :     0.023217
      py      :     0.022569
 23 H s       :     0.820446  s :     0.820446
      pz      :     0.026924  p :     0.056786
      px      :     0.015538
      py      :     0.014324
 24 H s       :     0.819623  s :     0.819623
      pz      :     0.009858  p :     0.050908
      px      :     0.030642
      py      :     0.010407
 25 H s       :     0.818653  s :     0.818653
      pz      :     0.029779  p :     0.058954
      px      :     0.013844
      py      :     0.015331
 26 H s       :     0.818414  s :     0.818414
      pz      :     0.015101  p :     0.051815
      px      :     0.020736
      py      :     0.015978
 27 H s       :     0.813669  s :     0.813669
      pz      :     0.013834  p :     0.055035
      px      :     0.017674
      py      :     0.023528
 28 H s       :     0.818341  s :     0.818341
      pz      :     0.029397  p :     0.054348
      px      :     0.012741
      py      :     0.012209
 29 H s       :     0.814741  s :     0.814741
      pz      :     0.013399  p :     0.060357
      px      :     0.030920
      py      :     0.016038
 30 C s       :     2.781956  s :     2.781956
      pz      :     1.030417  p :     3.041786
      px      :     1.000172
      py      :     1.011198
      dz2     :     0.078911  d :     0.376323
      dxz     :     0.059557
      dyz     :     0.057578
      dx2y2   :     0.084351
      dxy     :     0.095926
      f0      :     0.005243  f :     0.037257
      f+1     :     0.002554
      f-1     :     0.002754
      f+2     :     0.006681
      f-2     :     0.006099
      f+3     :     0.006811
      f-3     :     0.007115
 31 C s       :     2.783324  s :     2.783324
      pz      :     1.017532  p :     3.033207
      px      :     1.002030
      py      :     1.013645
      dz2     :     0.056282  d :     0.383182
      dxz     :     0.088149
      dyz     :     0.084246
      dx2y2   :     0.087923
      dxy     :     0.066582
      f0      :     0.003679  f :     0.038064
      f+1     :     0.004885
      f-1     :     0.007423
      f+2     :     0.005716
      f-2     :     0.003615
      f+3     :     0.007651
      f-3     :     0.005095
 32 C s       :     2.780858  s :     2.780858
      pz      :     1.012418  p :     3.030364
      px      :     1.006074
      py      :     1.011872
      dz2     :     0.086168  d :     0.389608
      dxz     :     0.083799
      dyz     :     0.036215
      dx2y2   :     0.098902
      dxy     :     0.084524
      f0      :     0.004268  f :     0.039708
      f+1     :     0.006261
      f-1     :     0.001950
      f+2     :     0.005776
      f-2     :     0.007762
      f+3     :     0.008125
      f-3     :     0.005565
 33 C s       :     2.786095  s :     2.786095
      pz      :     1.023334  p :     3.034291
      px      :     1.005367
      py      :     1.005591
      dz2     :     0.051178  d :     0.381265
      dxz     :     0.085766
      dyz     :     0.070672
      dx2y2   :     0.076885
      dxy     :     0.096764
      f0      :     0.003346  f :     0.038192
      f+1     :     0.003862
      f-1     :     0.006320
      f+2     :     0.003439
      f-2     :     0.006618
      f+3     :     0.007191
      f-3     :     0.007416
 34 C s       :     2.791573  s :     2.791573
      pz      :     1.030758  p :     3.032503
      px      :     1.001949
      py      :     0.999796
      dz2     :     0.052339  d :     0.371740
      dxz     :     0.088419
      dyz     :     0.060869
      dx2y2   :     0.099174
      dxy     :     0.070939
      f0      :     0.003273  f :     0.035785
      f+1     :     0.007160
      f-1     :     0.003035
      f+2     :     0.005885
      f-2     :     0.003212
      f+3     :     0.005345
      f-3     :     0.007875
 35 H s       :     0.827437  s :     0.827437
      pz      :     0.035065  p :     0.063553
      px      :     0.014125
      py      :     0.014363
 36 H s       :     0.825333  s :     0.825333
      pz      :     0.017915  p :     0.060710
      px      :     0.021050
      py      :     0.021745
 37 H s       :     0.824190  s :     0.824190
      pz      :     0.018733  p :     0.054726
      px      :     0.024700
      py      :     0.011292
 38 H s       :     0.822157  s :     0.822157
      pz      :     0.031069  p :     0.064802
      px      :     0.014513
      py      :     0.019220
 39 H s       :     0.818630  s :     0.818630
      pz      :     0.031444  p :     0.056973
      px      :     0.013861
      py      :     0.011668
 40 H s       :     0.815787  s :     0.815787
      pz      :     0.014978  p :     0.058598
      px      :     0.014335
      py      :     0.029285
 41 H s       :     0.823070  s :     0.823070
      pz      :     0.027772  p :     0.058979
      px      :     0.015914
      py      :     0.015293
 42 H s       :     0.825120  s :     0.825120
      pz      :     0.018549  p :     0.057599
      px      :     0.022620
      py      :     0.016430
 43 H s       :     0.827114  s :     0.827114
      pz      :     0.014556  p :     0.051293
      px      :     0.010322
      py      :     0.026415
 44 H s       :     0.825831  s :     0.825831
      pz      :     0.030807  p :     0.067881
      px      :     0.021470
      py      :     0.015604
 45 C s       :     2.776615  s :     2.776615
      pz      :     1.001420  p :     3.019477
      px      :     0.997739
      py      :     1.020318
      dz2     :     0.082133  d :     0.405485
      dxz     :     0.061100
      dyz     :     0.109744
      dx2y2   :     0.088983
      dxy     :     0.063525
      f0      :     0.007573  f :     0.042901
      f+1     :     0.005563
      f-1     :     0.006517
      f+2     :     0.004349
      f-2     :     0.007409
      f+3     :     0.006962
      f-3     :     0.004529
 46 C s       :     2.773173  s :     2.773173
      pz      :     0.997344  p :     3.027786
      px      :     1.016671
      py      :     1.013771
      dz2     :     0.071757  d :     0.409776
      dxz     :     0.097713
      dyz     :     0.095758
      dx2y2   :     0.064967
      dxy     :     0.079580
      f0      :     0.009576  f :     0.042689
      f+1     :     0.004070
      f-1     :     0.007170
      f+2     :     0.006589
      f-2     :     0.004144
      f+3     :     0.004343
      f-3     :     0.006797
 47 C s       :     2.777906  s :     2.777906
      pz      :     1.001596  p :     3.032271
      px      :     1.006887
      py      :     1.023789
      dz2     :     0.106845  d :     0.399331
      dxz     :     0.068975
      dyz     :     0.102340
      dx2y2   :     0.035417
      dxy     :     0.085755
      f0      :     0.006121  f :     0.042429
      f+1     :     0.006187
      f-1     :     0.008806
      f+2     :     0.007300
      f-2     :     0.007377
      f+3     :     0.001739
      f-3     :     0.004899
 48 C s       :     2.769738  s :     2.769738
      pz      :     1.003867  p :     3.021614
      px      :     1.013353
      py      :     1.004394
      dz2     :     0.065359  d :     0.417011
      dxz     :     0.097853
      dyz     :     0.095049
      dx2y2   :     0.090795
      dxy     :     0.067955
      f0      :     0.005724  f :     0.044091
      f+1     :     0.002677
      f-1     :     0.011651
      f+2     :     0.005657
      f-2     :     0.005609
      f+3     :     0.009033
      f-3     :     0.003739
 49 C s       :     2.768295  s :     2.768295
      pz      :     1.002594  p :     3.035807
      px      :     1.022731
      py      :     1.010481
      dz2     :     0.094463  d :     0.386145
      dxz     :     0.069837
      dyz     :     0.094228
      dx2y2   :     0.038607
      dxy     :     0.089010
      f0      :     0.006536  f :     0.041253
      f+1     :     0.004538
      f-1     :     0.009442
      f+2     :     0.007599
      f-2     :     0.005420
      f+3     :     0.001981
      f-3     :     0.005737
 50 H s       :     0.812598  s :     0.812598
      pz      :     0.022017  p :     0.062324
      px      :     0.021340
      py      :     0.018968
 51 H s       :     0.817756  s :     0.817756
      pz      :     0.009636  p :     0.048226
      px      :     0.029323
      py      :     0.009267
 52 H s       :     0.820381  s :     0.820381
      pz      :     0.012920  p :     0.051773
      px      :     0.023015
      py      :     0.015838
 53 H s       :     0.822563  s :     0.822563
      pz      :     0.022301  p :     0.061005
      px      :     0.025877
      py      :     0.012827
 54 H s       :     0.803413  s :     0.803413
      pz      :     0.016096  p :     0.059817
      px      :     0.025491
      py      :     0.018230
 55 H s       :     0.819894  s :     0.819894
      pz      :     0.010522  p :     0.055592
      px      :     0.029136
      py      :     0.015933
 56 H s       :     0.826015  s :     0.826015
      pz      :     0.024065  p :     0.059354
      px      :     0.022532
      py      :     0.012758
 57 H s       :     0.820047  s :     0.820047
      pz      :     0.015067  p :     0.059955
      px      :     0.030748
      py      :     0.014140
 58 H s       :     0.824061  s :     0.824061
      pz      :     0.024177  p :     0.076893
      px      :     0.030020
      py      :     0.022696
 59 H s       :     0.819227  s :     0.819227
      pz      :     0.009791  p :     0.051665
      px      :     0.025665
      py      :     0.016209
 60 C s       :     2.778519  s :     2.778519
      pz      :     1.002916  p :     3.016348
      px      :     1.001855
      py      :     1.011577
      dz2     :     0.114018  d :     0.404323
      dxz     :     0.036260
      dyz     :     0.073057
      dx2y2   :     0.089346
      dxy     :     0.091640
      f0      :     0.003838  f :     0.040906
      f+1     :     0.004982
      f-1     :     0.007566
      f+2     :     0.005145
      f-2     :     0.007458
      f+3     :     0.004956
      f-3     :     0.006961
 61 C s       :     2.761092  s :     2.761092
      pz      :     1.012163  p :     3.032032
      px      :     1.009760
      py      :     1.010109
      dz2     :     0.095348  d :     0.414980
      dxz     :     0.071559
      dyz     :     0.109194
      dx2y2   :     0.063616
      dxy     :     0.075263
      f0      :     0.009590  f :     0.044819
      f+1     :     0.004355
      f-1     :     0.008016
      f+2     :     0.006036
      f-2     :     0.008276
      f+3     :     0.005219
      f-3     :     0.003327
 62 C s       :     2.776570  s :     2.776570
      pz      :     1.006163  p :     3.017520
      px      :     1.012728
      py      :     0.998629
      dz2     :     0.075673  d :     0.402837
      dxz     :     0.098361
      dyz     :     0.078136
      dx2y2   :     0.061175
      dxy     :     0.089491
      f0      :     0.007574  f :     0.041519
      f+1     :     0.004852
      f-1     :     0.006652
      f+2     :     0.007874
      f-2     :     0.004312
      f+3     :     0.003548
      f-3     :     0.006708
 63 C s       :     2.777298  s :     2.777298
      pz      :     1.013354  p :     3.024002
      px      :     1.010008
      py      :     1.000640
      dz2     :     0.086037  d :     0.402528
      dxz     :     0.075033
      dyz     :     0.107603
      dx2y2   :     0.082391
      dxy     :     0.051464
      f0      :     0.007765  f :     0.041528
      f+1     :     0.007307
      f-1     :     0.006535
      f+2     :     0.003796
      f-2     :     0.006364
      f+3     :     0.005431
      f-3     :     0.004330
 64 C s       :     2.774742  s :     2.774742
      pz      :     1.019539  p :     3.028327
      px      :     1.009513
      py      :     0.999275
      dz2     :     0.094039  d :     0.401068
      dxz     :     0.101115
      dyz     :     0.070216
      dx2y2   :     0.081770
      dxy     :     0.053928
      f0      :     0.006741  f :     0.041330
      f+1     :     0.005743
      f-1     :     0.009919
      f+2     :     0.006076
      f-2     :     0.004188
      f+3     :     0.005936
      f-3     :     0.002728
 65 H s       :     0.820003  s :     0.820003
      pz      :     0.010973  p :     0.053332
      px      :     0.029018
      py      :     0.013341
 66 H s       :     0.824496  s :     0.824496
      pz      :     0.031925  p :     0.057920
      px      :     0.013390
      py      :     0.012606
 67 H s       :     0.818666  s :     0.818666
      pz      :     0.017973  p :     0.060470
      px      :     0.018590
      py      :     0.023908
 68 H s       :     0.814789  s :     0.814789
      pz      :     0.014764  p :     0.058822
      px      :     0.030822
      py      :     0.013236
 69 H s       :     0.823981  s :     0.823981
      pz      :     0.014065  p :     0.058874
      px      :     0.023307
      py      :     0.021502
 70 H s       :     0.822111  s :     0.822111
      pz      :     0.021583  p :     0.056206
      px      :     0.023092
      py      :     0.011531
 71 H s       :     0.817890  s :     0.817890
      pz      :     0.012492  p :     0.057097
      px      :     0.031734
      py      :     0.012871
 72 H s       :     0.819584  s :     0.819584
      pz      :     0.020538  p :     0.054375
      px      :     0.015798
      py      :     0.018039
 73 H s       :     0.821377  s :     0.821377
      pz      :     0.017171  p :     0.057326
      px      :     0.028033
      py      :     0.012122
 74 H s       :     0.818290  s :     0.818290
      pz      :     0.011369  p :     0.056121
      px      :     0.015527
      py      :     0.029226
 75 C s       :     2.766737  s :     2.766737
      pz      :     1.012130  p :     3.018196
      px      :     1.010327
      py      :     0.995738
      dz2     :     0.071366  d :     0.422233
      dxz     :     0.112387
      dyz     :     0.073191
      dx2y2   :     0.100194
      dxy     :     0.065096
      f0      :     0.006938  f :     0.044665
      f+1     :     0.006913
      f-1     :     0.005426
      f+2     :     0.007160
      f-2     :     0.005462
      f+3     :     0.006978
      f-3     :     0.005788
 76 C s       :     2.741880  s :     2.741880
      pz      :     0.998618  p :     3.028103
      px      :     1.002115
      py      :     1.027370
      dz2     :     0.124351  d :     0.455225
      dxz     :     0.045685
      dyz     :     0.065328
      dx2y2   :     0.087981
      dxy     :     0.131880
      f0      :     0.005874  f :     0.049360
      f+1     :     0.004353
      f-1     :     0.006547
      f+2     :     0.008317
      f-2     :     0.007505
      f+3     :     0.008157
      f-3     :     0.008608
 77 C s       :     2.754522  s :     2.754522
      pz      :     0.998351  p :     3.027454
      px      :     1.004227
      py      :     1.024877
      dz2     :     0.073670  d :     0.420531
      dxz     :     0.079019
      dyz     :     0.116193
      dx2y2   :     0.093094
      dxy     :     0.058555
      f0      :     0.006485  f :     0.046871
      f+1     :     0.004675
      f-1     :     0.009710
      f+2     :     0.006474
      f-2     :     0.006798
      f+3     :     0.007923
      f-3     :     0.004806
 78 C s       :     2.786549  s :     2.786549
      pz      :     1.010597  p :     3.019226
      px      :     1.005457
      py      :     1.003172
      dz2     :     0.091226  d :     0.379187
      dxz     :     0.084481
      dyz     :     0.044118
      dx2y2   :     0.066735
      dxy     :     0.092627
      f0      :     0.004640  f :     0.038592
      f+1     :     0.006365
      f-1     :     0.004561
      f+2     :     0.004959
      f-2     :     0.006979
      f+3     :     0.006958
      f-3     :     0.004131
 79 C s       :     2.775376  s :     2.775376
      pz      :     1.019741  p :     3.030963
      px      :     0.999111
      py      :     1.012111
      dz2     :     0.097670  d :     0.400110
      dxz     :     0.046191
      dyz     :     0.090345
      dx2y2   :     0.087880
      dxy     :     0.078023
      f0      :     0.004542  f :     0.040326
      f+1     :     0.006266
      f-1     :     0.006851
      f+2     :     0.004636
      f-2     :     0.005958
      f+3     :     0.004722
      f-3     :     0.007352
 80 H s       :     0.817274  s :     0.817274
      pz      :     0.014301  p :     0.050945
      px      :     0.010691
      py      :     0.025953
 81 H s       :     0.817517  s :     0.817517
      pz      :     0.020938  p :     0.057291
      px      :     0.023997
      py      :     0.012356
 82 H s       :     0.816349  s :     0.816349
      pz      :     0.031808  p :     0.057711
      px      :     0.013600
      py      :     0.012303
 83 H s       :     0.817375  s :     0.817375
      pz      :     0.014589  p :     0.061094
      px      :     0.024775
      py      :     0.021729
 84 H s       :     0.811055  s :     0.811055
      pz      :     0.023079  p :     0.053964
      px      :     0.011007
      py      :     0.019879
 85 H s       :     0.814713  s :     0.814713
      pz      :     0.018449  p :     0.063344
      px      :     0.031197
      py      :     0.013697
 86 H s       :     0.817530  s :     0.817530
      pz      :     0.011124  p :     0.052975
      px      :     0.016877
      py      :     0.024973
 87 H s       :     0.824424  s :     0.824424
      pz      :     0.031411  p :     0.061611
      px      :     0.017006
      py      :     0.013194
 88 H s       :     0.824294  s :     0.824294
      pz      :     0.012277  p :     0.056887
      px      :     0.030679
      py      :     0.013931
 89 H s       :     0.824750  s :     0.824750
      pz      :     0.028293  p :     0.060904
      px      :     0.014247
      py      :     0.018365


                      *****************************
                      * 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     3.9338     3.9338    -0.0000
  1 C      6.0635     6.0000    -0.0635     3.8840     3.8840    -0.0000
  2 C      6.2501     6.0000    -0.2501     3.9417     3.9417     0.0000
  3 C      6.0887     6.0000    -0.0887     3.8573     3.8573    -0.0000
  4 C      6.2041     6.0000    -0.2041     3.9355     3.9355    -0.0000
  5 H      0.9020     1.0000     0.0980     0.9787     0.9787    -0.0000
  6 H      0.9538     1.0000     0.0462     0.9820     0.9820    -0.0000
  7 H      0.9693     1.0000     0.0307     1.0005     1.0005     0.0000
  8 H      0.9152     1.0000     0.0848     0.9873     0.9873    -0.0000
  9 H      0.8965     1.0000     0.1035     0.9761     0.9761     0.0000
 10 H      0.9117     1.0000     0.0883     0.9721     0.9721     0.0000
 11 H      0.9311     1.0000     0.0689     0.9727     0.9727     0.0000
 12 H      0.9529     1.0000     0.0471     0.9892     0.9892    -0.0000
 13 H      0.9183     1.0000     0.0817     0.9821     0.9821     0.0000
 14 H      0.9171     1.0000     0.0829     0.9727     0.9727     0.0000
 15 C      6.1816     6.0000    -0.1816     3.8685     3.8685    -0.0000
 16 C      6.1857     6.0000    -0.1857     3.8748     3.8748    -0.0000
 17 C      6.1247     6.0000    -0.1247     3.9017     3.9017    -0.0000
 18 C      6.1848     6.0000    -0.1848     3.9204     3.9204    -0.0000
 19 C      6.1328     6.0000    -0.1328     3.8905     3.8905    -0.0000
 20 H      0.9201     1.0000     0.0799     0.9729     0.9729    -0.0000
 21 H      0.9251     1.0000     0.0749     0.9766     0.9766    -0.0000
 22 H      0.9229     1.0000     0.0771     0.9739     0.9739    -0.0000
 23 H      0.9175     1.0000     0.0825     0.9756     0.9756    -0.0000
 24 H      0.9183     1.0000     0.0817     0.9743     0.9743    -0.0000
 25 H      0.9146     1.0000     0.0854     0.9758     0.9758     0.0000
 26 H      0.9101     1.0000     0.0899     0.9725     0.9725    -0.0000
 27 H      0.9177     1.0000     0.0823     0.9711     0.9711    -0.0000
 28 H      0.9213     1.0000     0.0787     0.9738     0.9738     0.0000
 29 H      0.9193     1.0000     0.0807     0.9758     0.9758    -0.0000
 30 C      6.1890     6.0000    -0.1890     3.8812     3.8812    -0.0000
 31 C      6.1331     6.0000    -0.1331     3.8583     3.8583    -0.0000
 32 C      6.1629     6.0000    -0.1629     3.9136     3.9136    -0.0000
 33 C      6.1821     6.0000    -0.1821     3.8969     3.8969    -0.0000
 34 C      6.1779     6.0000    -0.1779     3.8654     3.8654    -0.0000
 35 H      0.9156     1.0000     0.0844     0.9738     0.9738     0.0000
 36 H      0.9107     1.0000     0.0893     0.9712     0.9712     0.0000
 37 H      0.9153     1.0000     0.0847     0.9712     0.9712    -0.0000
 38 H      0.9288     1.0000     0.0712     0.9768     0.9768    -0.0000
 39 H      0.9068     1.0000     0.0932     0.9751     0.9751    -0.0000
 40 H      0.9231     1.0000     0.0769     0.9790     0.9790     0.0000
 41 H      0.9060     1.0000     0.0940     0.9735     0.9735    -0.0000
 42 H      0.9175     1.0000     0.0825     0.9704     0.9704     0.0000
 43 H      0.9076     1.0000     0.0924     0.9690     0.9690    -0.0000
 44 H      0.9137     1.0000     0.0863     0.9760     0.9760    -0.0000
 45 C      6.1577     6.0000    -0.1577     3.9141     3.9141    -0.0000
 46 C      6.1288     6.0000    -0.1288     3.8640     3.8640     0.0000
 47 C      6.1562     6.0000    -0.1562     3.8690     3.8690    -0.0000
 48 C      6.1833     6.0000    -0.1833     3.8647     3.8647     0.0000
 49 C      6.1478     6.0000    -0.1478     3.9063     3.9063     0.0000
 50 H      0.9293     1.0000     0.0707     0.9837     0.9837    -0.0000
 51 H      0.9089     1.0000     0.0911     0.9704     0.9704     0.0000
 52 H      0.9195     1.0000     0.0805     0.9741     0.9741     0.0000
 53 H      0.9448     1.0000     0.0552     0.9927     0.9927     0.0000
 54 H      0.9184     1.0000     0.0816     0.9779     0.9779    -0.0000
 55 H      0.9253     1.0000     0.0747     0.9795     0.9795    -0.0000
 56 H      0.9138     1.0000     0.0862     0.9732     0.9732     0.0000
 57 H      0.9250     1.0000     0.0750     0.9719     0.9719    -0.0000
 58 H      0.9165     1.0000     0.0835     0.9892     0.9892     0.0000
 59 H      0.9248     1.0000     0.0752     0.9806     0.9806     0.0000
 60 C      6.1774     6.0000    -0.1774     3.9171     3.9171     0.0000
 61 C      6.0735     6.0000    -0.0735     3.8556     3.8556     0.0000
 62 C      6.2024     6.0000    -0.2024     3.9104     3.9104    -0.0000
 63 C      6.1508     6.0000    -0.1508     3.8877     3.8877     0.0000
 64 C      6.1722     6.0000    -0.1722     3.9056     3.9056     0.0000
 65 H      0.9160     1.0000     0.0840     0.9713     0.9713    -0.0000
 66 H      0.9305     1.0000     0.0695     0.9809     0.9809     0.0000
 67 H      0.9616     1.0000     0.0384     0.9992     0.9992     0.0000
 68 H      0.9221     1.0000     0.0779     0.9809     0.9809     0.0000
 69 H      0.9160     1.0000     0.0840     0.9728     0.9728     0.0000
 70 H      0.9221     1.0000     0.0779     0.9754     0.9754    -0.0000
 71 H      0.9207     1.0000     0.0793     0.9794     0.9794     0.0000
 72 H      0.9114     1.0000     0.0886     0.9739     0.9739     0.0000
 73 H      0.9085     1.0000     0.0915     0.9737     0.9737     0.0000
 74 H      0.9176     1.0000     0.0824     0.9791     0.9791    -0.0000
 75 C      6.1518     6.0000    -0.1518     3.8396     3.8396    -0.0000
 76 C      6.1793     6.0000    -0.1793     3.8817     3.8817    -0.0000
 77 C      6.1123     6.0000    -0.1123     3.9021     3.9021    -0.0000
 78 C      6.1676     6.0000    -0.1676     3.8900     3.8900    -0.0000
 79 C      6.2150     6.0000    -0.2150     3.8965     3.8965    -0.0000
 80 H      0.9402     1.0000     0.0598     0.9816     0.9816     0.0000
 81 H      0.9010     1.0000     0.0990     0.9723     0.9723    -0.0000
 82 H      0.9232     1.0000     0.0768     0.9733     0.9733     0.0000
 83 H      0.9220     1.0000     0.0780     0.9721     0.9721    -0.0000
 84 H      0.9107     1.0000     0.0893     0.9701     0.9701    -0.0000
 85 H      0.9192     1.0000     0.0808     0.9823     0.9823    -0.0000
 86 H      0.9146     1.0000     0.0854     0.9734     0.9734     0.0000
 87 H      0.9035     1.0000     0.0965     0.9720     0.9720    -0.0000
 88 H      0.9115     1.0000     0.0885     0.9728     0.9728    -0.0000
 89 H      0.9213     1.0000     0.0787     0.9736     0.9736    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9794 B(  0-C ,  4-C ) :   0.9893 B(  0-C ,  5-H ) :   0.9878 
B(  0-C ,  6-H ) :   1.0028 B(  1-C ,  2-C ) :   0.9721 B(  1-C ,  7-H ) :   0.9992 
B(  1-C ,  8-H ) :   0.9916 B(  2-C ,  3-C ) :   0.9741 B(  2-C ,  9-H ) :   0.9956 
B(  2-C , 10-H ) :   0.9894 B(  3-C ,  4-C ) :   0.9686 B(  3-C , 11-H ) :   0.9833 
B(  3-C , 12-H ) :   0.9923 B(  4-C , 13-H ) :   0.9942 B(  4-C , 14-H ) :   0.9962 
B( 15-C , 16-C ) :   0.9622 B( 15-C , 19-C ) :   0.9624 B( 15-C , 20-H ) :   0.9906 
B( 15-C , 21-H ) :   0.9983 B( 16-C , 17-C ) :   0.9632 B( 16-C , 22-H ) :   0.9938 
B( 16-C , 23-H ) :   0.9931 B( 17-C , 18-C ) :   0.9854 B( 17-C , 24-H ) :   0.9901 
B( 17-C , 25-H ) :   0.9940 B( 18-C , 19-C ) :   0.9775 B( 18-C , 26-H ) :   0.9899 
B( 18-C , 27-H ) :   0.9960 B( 19-C , 28-H ) :   0.9916 B( 19-C , 29-H ) :   0.9976 
B( 30-C , 31-C ) :   0.9494 B( 30-C , 34-C ) :   0.9580 B( 30-C , 35-H ) :   0.9975 
B( 30-C , 36-H ) :   0.9871 B( 31-C , 32-C ) :   0.9722 B( 31-C , 37-H ) :   0.9914 
B( 31-C , 38-H ) :   0.9944 B( 32-C , 33-C ) :   0.9812 B( 32-C , 39-H ) :   0.9859 
B( 32-C , 40-H ) :   0.9919 B( 33-C , 34-C ) :   0.9642 B( 33-C , 41-H ) :   0.9847 
B( 33-C , 42-H ) :   0.9941 B( 34-C , 43-H ) :   0.9828 B( 34-C , 44-H ) :   1.0003 
B( 45-C , 46-C ) :   0.9592 B( 45-C , 49-C ) :   0.9911 B( 45-C , 50-H ) :   0.9958 
B( 45-C , 51-H ) :   0.9829 B( 46-C , 47-C ) :   0.9606 B( 46-C , 52-H ) :   0.9870 
B( 46-C , 53-H ) :   0.9947 B( 47-C , 48-C ) :   0.9528 B( 47-C , 54-H ) :   0.9931 
B( 47-C , 55-H ) :   0.9841 B( 48-C , 49-C ) :   0.9593 B( 48-C , 56-H ) :   0.9930 
B( 48-C , 57-H ) :   0.9981 B( 49-C , 58-H ) :   0.9923 B( 49-C , 59-H ) :   0.9905 
B( 60-C , 61-C ) :   0.9657 B( 60-C , 64-C ) :   0.9768 B( 60-C , 65-H ) :   0.9890 
B( 60-C , 66-H ) :   0.9941 B( 61-C , 62-C ) :   0.9625 B( 61-C , 67-H ) :   0.9910 
B( 61-C , 68-H ) :   0.9957 B( 62-C , 63-C ) :   0.9678 B( 62-C , 69-H ) :   0.9926 
B( 62-C , 70-H ) :   0.9970 B( 63-C , 64-C ) :   0.9754 B( 63-C , 71-H ) :   0.9930 
B( 63-C , 72-H ) :   0.9894 B( 64-C , 73-H ) :   0.9880 B( 64-C , 74-H ) :   0.9868 
B( 75-C , 76-C ) :   0.9500 B( 75-C , 79-C ) :   0.9567 B( 75-C , 80-H ) :   0.9966 
B( 75-C , 81-H ) :   0.9886 B( 76-C , 77-C ) :   0.9623 B( 76-C , 82-H ) :   0.9958 
B( 76-C , 83-H ) :   0.9970 B( 77-C , 78-C ) :   0.9849 B( 77-C , 84-H ) :   0.9855 
B( 77-C , 85-H ) :   0.9980 B( 78-C , 79-C ) :   0.9716 B( 78-C , 86-H ) :   0.9898 
B( 78-C , 87-H ) :   0.9881 B( 79-C , 88-H ) :   0.9926 B( 79-C , 89-H ) :   0.9987 


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

Total SCF time: 0 days 0 hours 4 min 15 sec 

Total time                  ....     255.090 sec
Sum of individual times     ....     250.957 sec  ( 98.4%)

Fock matrix formation       ....     235.899 sec  ( 92.5%)
  Split-RI-J                ....      22.145 sec  (  9.4% of F)
  Chain of spheres X        ....     212.742 sec  ( 90.2% of F)
Diagonalization             ....       2.385 sec  (  0.9%)
Density matrix formation    ....       0.367 sec  (  0.1%)
Population analysis         ....       0.555 sec  (  0.2%)
Initial guess               ....       2.041 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.907 sec  (  0.7%)
SOSCF solution              ....       2.265 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 296.1 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.134 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.953 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 (    1.793 sec)
  Aux angular momentum 1               ... done (    2.778 sec)
  Aux angular momentum 2               ... done (    2.900 sec)
  Aux angular momentum 3               ... done (    1.891 sec)
  Aux angular momentum 4               ... done (    0.803 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.563 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.771 sec

IA-Transformation
Memory available                       ... 4224 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     6.413 sec

  Phase 2 completed in     7.783 sec
RI-Integral transformation completed in    18.354 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 =  1230.293 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.077247091 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                  ...    24033
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4103.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6567e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.5198e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.9586e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6369e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   5.0215e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   8.8219e-05 (   9.5 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402272
Total number of batches                      ...     6332
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4470
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 :   -0.150785
   1 C :   -0.071228
   2 C :   -0.257915
   3 C :   -0.097523
   4 C :   -0.211629
   5 H :    0.102279
   6 H :    0.049364
   7 H :    0.034494
   8 H :    0.088997
   9 H :    0.107336
  10 H :    0.092359
  11 H :    0.073057
  12 H :    0.052048
  13 H :    0.085561
  14 H :    0.086848
  15 C :   -0.188590
  16 C :   -0.193251
  17 C :   -0.133091
  18 C :   -0.192189
  19 C :   -0.140747
  20 H :    0.083637
  21 H :    0.078948
  22 H :    0.080994
  23 H :    0.086521
  24 H :    0.085456
  25 H :    0.089244
  26 H :    0.093524
  27 H :    0.086047
  28 H :    0.082434
  29 H :    0.084577
  30 C :   -0.197251
  31 C :   -0.141025
  32 C :   -0.170222
  33 C :   -0.190171
  34 C :   -0.186159
  35 H :    0.088345
  36 H :    0.093331
  37 H :    0.088897
  38 H :    0.074834
  39 H :    0.096983
  40 H :    0.080844
  41 H :    0.097968
  42 H :    0.086410
  43 H :    0.096309
  44 H :    0.090307
  45 C :   -0.165199
  46 C :   -0.136368
  47 C :   -0.163280
  48 C :   -0.192272
  49 C :   -0.156069
  50 H :    0.074852
  51 H :    0.095061
  52 H :    0.084736
  53 H :    0.058202
  54 H :    0.085617
  55 H :    0.078417
  56 H :    0.090310
  57 H :    0.079002
  58 H :    0.087771
  59 H :    0.079171
  60 C :   -0.185267
  61 C :   -0.080617
  62 C :   -0.210662
  63 C :   -0.158261
  64 C :   -0.179756
  65 H :    0.088077
  66 H :    0.073026
  67 H :    0.041950
  68 H :    0.082066
  69 H :    0.087797
  70 H :    0.081730
  71 H :    0.083094
  72 H :    0.092398
  73 H :    0.095263
  74 H :    0.086449
  75 C :   -0.158308
  76 C :   -0.187861
  77 C :   -0.121148
  78 C :   -0.175400
  79 C :   -0.222978
  80 H :    0.063476
  81 H :    0.103020
  82 H :    0.080989
  83 H :    0.082073
  84 H :    0.093308
  85 H :    0.084840
  86 H :    0.089439
  87 H :    0.100420
  88 H :    0.092232
  89 H :    0.082484
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.232476
   1 C :   -0.232070
   2 C :   -0.230507
   3 C :   -0.247855
   4 C :   -0.240402
   5 H :    0.115216
   6 H :    0.123445
   7 H :    0.126972
   8 H :    0.120385
   9 H :    0.114732
  10 H :    0.121515
  11 H :    0.130823
  12 H :    0.123543
  13 H :    0.115035
  14 H :    0.120975
  15 C :   -0.253959
  16 C :   -0.251731
  17 C :   -0.240488
  18 C :   -0.264475
  19 C :   -0.260923
  20 H :    0.126125
  21 H :    0.123967
  22 H :    0.118678
  23 H :    0.124494
  24 H :    0.131150
  25 H :    0.124095
  26 H :    0.131429
  27 H :    0.132822
  28 H :    0.128882
  29 H :    0.126481
  30 C :   -0.240947
  31 C :   -0.241368
  32 C :   -0.243778
  33 C :   -0.243467
  34 C :   -0.235556
  35 H :    0.110783
  36 H :    0.115742
  37 H :    0.122878
  38 H :    0.114689
  39 H :    0.126183
  40 H :    0.127322
  41 H :    0.119792
  42 H :    0.119027
  43 H :    0.123451
  44 H :    0.108074
  45 C :   -0.247932
  46 C :   -0.256678
  47 C :   -0.255413
  48 C :   -0.255845
  49 C :   -0.234789
  50 H :    0.126700
  51 H :    0.135771
  52 H :    0.129573
  53 H :    0.118089
  54 H :    0.138315
  55 H :    0.126183
  56 H :    0.116389
  57 H :    0.121544
  58 H :    0.100853
  59 H :    0.130682
  60 C :   -0.243824
  61 C :   -0.255596
  62 C :   -0.242133
  63 C :   -0.248750
  64 C :   -0.248805
  65 H :    0.128380
  66 H :    0.119270
  67 H :    0.122533
  68 H :    0.128037
  69 H :    0.118870
  70 H :    0.123347
  71 H :    0.126711
  72 H :    0.127783
  73 H :    0.122982
  74 H :    0.127346
  75 C :   -0.255227
  76 C :   -0.277090
  77 C :   -0.252360
  78 C :   -0.227705
  79 C :   -0.250351
  80 H :    0.133299
  81 H :    0.126917
  82 H :    0.127445
  83 H :    0.123015
  84 H :    0.136563
  85 H :    0.123574
  86 H :    0.131230
  87 H :    0.115791
  88 H :    0.120562
  89 H :    0.116043

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772292  s :     2.772292
      pz      :     0.997739  p :     3.003679
      px      :     1.013303
      py      :     0.992637
      dz2     :     0.056090  d :     0.411306
      dxz     :     0.102380
      dyz     :     0.098622
      dx2y2   :     0.085853
      dxy     :     0.068362
      f0      :     0.007361  f :     0.045199
      f+1     :     0.002224
      f-1     :     0.010348
      f+2     :     0.006909
      f-2     :     0.006039
      f+3     :     0.006042
      f-3     :     0.006276
  1 C s       :     2.776444  s :     2.776444
      pz      :     0.983801  p :     3.003005
      px      :     1.016220
      py      :     1.002984
      dz2     :     0.105918  d :     0.409006
      dxz     :     0.063545
      dyz     :     0.093715
      dx2y2   :     0.056171
      dxy     :     0.089657
      f0      :     0.006549  f :     0.043615
      f+1     :     0.006248
      f-1     :     0.010031
      f+2     :     0.006246
      f-2     :     0.004950
      f+3     :     0.004914
      f-3     :     0.004676
  2 C s       :     2.787798  s :     2.787798
      pz      :     0.984597  p :     3.006658
      px      :     1.026655
      py      :     0.995405
      dz2     :     0.080274  d :     0.394200
      dxz     :     0.090655
      dyz     :     0.086608
      dx2y2   :     0.061497
      dxy     :     0.075165
      f0      :     0.008918  f :     0.041852
      f+1     :     0.004534
      f-1     :     0.007418
      f+2     :     0.005563
      f-2     :     0.005139
      f+3     :     0.005097
      f-3     :     0.005183
  3 C s       :     2.774395  s :     2.774395
      pz      :     1.003495  p :     2.998890
      px      :     1.005172
      py      :     0.990222
      dz2     :     0.097124  d :     0.428810
      dxz     :     0.069792
      dyz     :     0.090574
      dx2y2   :     0.085727
      dxy     :     0.085594
      f0      :     0.006912  f :     0.045760
      f+1     :     0.006644
      f-1     :     0.007298
      f+2     :     0.008596
      f-2     :     0.004438
      f+3     :     0.005495
      f-3     :     0.006379
  4 C s       :     2.768434  s :     2.768434
      pz      :     0.995388  p :     3.003379
      px      :     1.015436
      py      :     0.992555
      dz2     :     0.107437  d :     0.423087
      dxz     :     0.067430
      dyz     :     0.091087
      dx2y2   :     0.108648
      dxy     :     0.048485
      f0      :     0.007379  f :     0.045502
      f+1     :     0.007235
      f-1     :     0.007697
      f+2     :     0.006993
      f-2     :     0.007665
      f+3     :     0.005710
      f-3     :     0.002824
  5 H s       :     0.815024  s :     0.815024
      pz      :     0.023674  p :     0.069761
      px      :     0.031083
      py      :     0.015003
  6 H s       :     0.812211  s :     0.812211
      pz      :     0.018540  p :     0.064344
      px      :     0.029513
      py      :     0.016290
  7 H s       :     0.809076  s :     0.809076
      pz      :     0.015782  p :     0.063952
      px      :     0.032628
      py      :     0.015542
  8 H s       :     0.812315  s :     0.812315
      pz      :     0.015039  p :     0.067300
      px      :     0.024352
      py      :     0.027908
  9 H s       :     0.819095  s :     0.819095
      pz      :     0.018757  p :     0.066173
      px      :     0.029444
      py      :     0.017972
 10 H s       :     0.814488  s :     0.814488
      pz      :     0.019085  p :     0.063997
      px      :     0.028736
      py      :     0.016177
 11 H s       :     0.811061  s :     0.811061
      pz      :     0.011865  p :     0.058116
      px      :     0.029982
      py      :     0.016268
 12 H s       :     0.806855  s :     0.806855
      pz      :     0.030064  p :     0.069602
      px      :     0.023087
      py      :     0.016452
 13 H s       :     0.814406  s :     0.814406
      pz      :     0.016054  p :     0.070560
      px      :     0.019081
      py      :     0.035425
 14 H s       :     0.813914  s :     0.813914
      pz      :     0.014022  p :     0.065111
      px      :     0.036250
      py      :     0.014838
 15 C s       :     2.761856  s :     2.761856
      pz      :     0.999730  p :     2.990434
      px      :     0.993038
      py      :     0.997666
      dz2     :     0.076666  d :     0.450790
      dxz     :     0.080146
      dyz     :     0.119757
      dx2y2   :     0.105990
      dxy     :     0.068232
      f0      :     0.007066  f :     0.050878
      f+1     :     0.005421
      f-1     :     0.009371
      f+2     :     0.007332
      f-2     :     0.007730
      f+3     :     0.008262
      f-3     :     0.005695
 16 C s       :     2.762751  s :     2.762751
      pz      :     1.000574  p :     3.003806
      px      :     1.010639
      py      :     0.992592
      dz2     :     0.087807  d :     0.436252
      dxz     :     0.077136
      dyz     :     0.087694
      dx2y2   :     0.071420
      dxy     :     0.112196
      f0      :     0.005706  f :     0.048922
      f+1     :     0.007190
      f-1     :     0.007399
      f+2     :     0.006211
      f-2     :     0.007417
      f+3     :     0.006445
      f-3     :     0.008555
 17 C s       :     2.768971  s :     2.768971
      pz      :     1.001635  p :     2.989947
      px      :     0.990513
      py      :     0.997799
      dz2     :     0.104418  d :     0.433046
      dxz     :     0.040921
      dyz     :     0.103517
      dx2y2   :     0.109709
      dxy     :     0.074480
      f0      :     0.005535  f :     0.048525
      f+1     :     0.006125
      f-1     :     0.007899
      f+2     :     0.005784
      f-2     :     0.008755
      f+3     :     0.007820
      f-3     :     0.006608
 18 C s       :     2.759311  s :     2.759311
      pz      :     1.010947  p :     2.992048
      px      :     1.005043
      py      :     0.976058
      dz2     :     0.084631  d :     0.461567
      dxz     :     0.092375
      dyz     :     0.103315
      dx2y2   :     0.068279
      dxy     :     0.112968
      f0      :     0.009886  f :     0.051549
      f+1     :     0.005088
      f-1     :     0.006975
      f+2     :     0.008347
      f-2     :     0.007474
      f+3     :     0.007882
      f-3     :     0.005896
 19 C s       :     2.751415  s :     2.751415
      pz      :     0.988068  p :     2.994905
      px      :     1.002882
      py      :     1.003954
      dz2     :     0.118203  d :     0.461648
      dxz     :     0.062146
      dyz     :     0.087283
      dx2y2   :     0.098333
      dxy     :     0.095683
      f0      :     0.005209  f :     0.052955
      f+1     :     0.006894
      f-1     :     0.008731
      f+2     :     0.009818
      f-2     :     0.006854
      f+3     :     0.006150
      f-3     :     0.009300
 20 H s       :     0.814894  s :     0.814894
      pz      :     0.015438  p :     0.058980
      px      :     0.030909
      py      :     0.012633
 21 H s       :     0.810953  s :     0.810953
      pz      :     0.025596  p :     0.065079
      px      :     0.014637
      py      :     0.024847
 22 H s       :     0.814216  s :     0.814216
      pz      :     0.017036  p :     0.067106
      px      :     0.025311
      py      :     0.024759
 23 H s       :     0.813075  s :     0.813075
      pz      :     0.029377  p :     0.062431
      px      :     0.017102
      py      :     0.015953
 24 H s       :     0.812385  s :     0.812385
      pz      :     0.011207  p :     0.056465
      px      :     0.033472
      py      :     0.011786
 25 H s       :     0.811382  s :     0.811382
      pz      :     0.032391  p :     0.064524
      px      :     0.015222
      py      :     0.016911
 26 H s       :     0.811222  s :     0.811222
      pz      :     0.016786  p :     0.057348
      px      :     0.022783
      py      :     0.017779
 27 H s       :     0.806453  s :     0.806453
      pz      :     0.015388  p :     0.060726
      px      :     0.019387
      py      :     0.025951
 28 H s       :     0.811148  s :     0.811148
      pz      :     0.032180  p :     0.059970
      px      :     0.014175
      py      :     0.013615
 29 H s       :     0.807525  s :     0.807525
      pz      :     0.014782  p :     0.065994
      px      :     0.033569
      py      :     0.017642
 30 C s       :     2.780284  s :     2.780284
      pz      :     1.022599  p :     3.015196
      px      :     0.990666
      py      :     1.001931
      dz2     :     0.084226  d :     0.402493
      dxz     :     0.064856
      dyz     :     0.063087
      dx2y2   :     0.089932
      dxy     :     0.100392
      f0      :     0.006158  f :     0.042974
      f+1     :     0.003346
      f-1     :     0.003510
      f+2     :     0.007436
      f-2     :     0.006783
      f+3     :     0.007761
      f-3     :     0.007980
 31 C s       :     2.781617  s :     2.781617
      pz      :     1.009293  p :     3.006816
      px      :     0.993491
      py      :     1.004032
      dz2     :     0.061699  d :     0.409126
      dxz     :     0.093595
      dyz     :     0.089246
      dx2y2   :     0.092983
      dxy     :     0.071603
      f0      :     0.004473  f :     0.043808
      f+1     :     0.005666
      f-1     :     0.008178
      f+2     :     0.006741
      f-2     :     0.004490
      f+3     :     0.008367
      f-3     :     0.005894
 32 C s       :     2.779158  s :     2.779158
      pz      :     1.004505  p :     3.004089
      px      :     0.996179
      py      :     1.003405
      dz2     :     0.091110  d :     0.415058
      dxz     :     0.088868
      dyz     :     0.041996
      dx2y2   :     0.103193
      dxy     :     0.089892
      f0      :     0.005155  f :     0.045474
      f+1     :     0.007166
      f-1     :     0.002656
      f+2     :     0.006521
      f-2     :     0.008541
      f+3     :     0.008905
      f-3     :     0.006529
 33 C s       :     2.784396  s :     2.784396
      pz      :     1.015424  p :     3.008152
      px      :     0.996521
      py      :     0.996206
      dz2     :     0.056722  d :     0.407010
      dxz     :     0.090742
      dyz     :     0.076027
      dx2y2   :     0.081552
      dxy     :     0.101966
      f0      :     0.004107  f :     0.043909
      f+1     :     0.004673
      f-1     :     0.007051
      f+2     :     0.004213
      f-2     :     0.007587
      f+3     :     0.007964
      f-3     :     0.008314
 34 C s       :     2.789862  s :     2.789862
      pz      :     1.022523  p :     3.006444
      px      :     0.992402
      py      :     0.991519
      dz2     :     0.057825  d :     0.397797
      dxz     :     0.093242
      dyz     :     0.066626
      dx2y2   :     0.104318
      dxy     :     0.075784
      f0      :     0.004029  f :     0.041453
      f+1     :     0.007962
      f-1     :     0.003732
      f+2     :     0.006876
      f-2     :     0.003974
      f+3     :     0.006268
      f-3     :     0.008611
 35 H s       :     0.819940  s :     0.819940
      pz      :     0.037893  p :     0.069277
      px      :     0.015576
      py      :     0.015808
 36 H s       :     0.817927  s :     0.817927
      pz      :     0.019479  p :     0.066331
      px      :     0.023064
      py      :     0.023789
 37 H s       :     0.816756  s :     0.816756
      pz      :     0.020588  p :     0.060366
      px      :     0.027121
      py      :     0.012657
 38 H s       :     0.814769  s :     0.814769
      pz      :     0.033567  p :     0.070542
      px      :     0.016016
      py      :     0.020959
 39 H s       :     0.811345  s :     0.811345
      pz      :     0.034103  p :     0.062471
      px      :     0.015370
      py      :     0.012998
 40 H s       :     0.808456  s :     0.808456
      pz      :     0.016484  p :     0.064221
      px      :     0.015820
      py      :     0.031917
 41 H s       :     0.815706  s :     0.815706
      pz      :     0.030129  p :     0.064503
      px      :     0.017585
      py      :     0.016788
 42 H s       :     0.817688  s :     0.817688
      pz      :     0.020309  p :     0.063285
      px      :     0.024842
      py      :     0.018135
 43 H s       :     0.819695  s :     0.819695
      pz      :     0.016157  p :     0.056854
      px      :     0.011723
      py      :     0.028974
 44 H s       :     0.818307  s :     0.818307
      pz      :     0.033261  p :     0.073619
      px      :     0.023362
      py      :     0.016996
 45 C s       :     2.774922  s :     2.774922
      pz      :     0.992323  p :     2.993425
      px      :     0.990597
      py      :     1.010505
      dz2     :     0.087546  d :     0.430861
      dxz     :     0.066539
      dyz     :     0.113783
      dx2y2   :     0.094207
      dxy     :     0.068786
      f0      :     0.008429  f :     0.048724
      f+1     :     0.006383
      f-1     :     0.007478
      f+2     :     0.005113
      f-2     :     0.008097
      f+3     :     0.007849
      f-3     :     0.005373
 46 C s       :     2.771451  s :     2.771451
      pz      :     0.988205  p :     3.001256
      px      :     1.008981
      py      :     1.004070
      dz2     :     0.077557  d :     0.435400
      dxz     :     0.102537
      dyz     :     0.100192
      dx2y2   :     0.070550
      dxy     :     0.084563
      f0      :     0.010407  f :     0.048571
      f+1     :     0.004942
      f-1     :     0.008101
      f+2     :     0.007391
      f-2     :     0.004938
      f+3     :     0.005184
      f-3     :     0.007608
 47 C s       :     2.776244  s :     2.776244
      pz      :     0.991501  p :     3.005377
      px      :     0.999334
      py      :     1.014543
      dz2     :     0.111407  d :     0.425505
      dxz     :     0.074112
      dyz     :     0.107497
      dx2y2   :     0.041748
      dxy     :     0.090740
      f0      :     0.007085  f :     0.048286
      f+1     :     0.006957
      f-1     :     0.009794
      f+2     :     0.008129
      f-2     :     0.008138
      f+3     :     0.002435
      f-3     :     0.005749
 48 C s       :     2.767995  s :     2.767995
      pz      :     0.995232  p :     2.995563
      px      :     1.006101
      py      :     0.994230
      dz2     :     0.070279  d :     0.442352
      dxz     :     0.102609
      dyz     :     0.100665
      dx2y2   :     0.096024
      dxy     :     0.072776
      f0      :     0.006468  f :     0.049935
      f+1     :     0.003448
      f-1     :     0.012401
      f+2     :     0.006929
      f-2     :     0.006420
      f+3     :     0.009736
      f-3     :     0.004533
 49 C s       :     2.766578  s :     2.766578
      pz      :     0.992766  p :     3.009263
      px      :     1.015114
      py      :     1.001384
      dz2     :     0.099179  d :     0.411933
      dxz     :     0.074925
      dyz     :     0.099350
      dx2y2   :     0.044617
      dxy     :     0.093863
      f0      :     0.007454  f :     0.047015
      f+1     :     0.005348
      f-1     :     0.010306
      f+2     :     0.008377
      f-2     :     0.006253
      f+3     :     0.002715
      f-3     :     0.006562
 50 H s       :     0.805292  s :     0.805292
      pz      :     0.024083  p :     0.068008
      px      :     0.023231
      py      :     0.020694
 51 H s       :     0.810503  s :     0.810503
      pz      :     0.011041  p :     0.053727
      px      :     0.032052
      py      :     0.010633
 52 H s       :     0.812955  s :     0.812955
      pz      :     0.014586  p :     0.057473
      px      :     0.025219
      py      :     0.017668
 53 H s       :     0.815125  s :     0.815125
      pz      :     0.024428  p :     0.066786
      px      :     0.028084
      py      :     0.014274
 54 H s       :     0.796150  s :     0.796150
      pz      :     0.017709  p :     0.065535
      px      :     0.027873
      py      :     0.019952
 55 H s       :     0.812502  s :     0.812502
      pz      :     0.011977  p :     0.061316
      px      :     0.031646
      py      :     0.017692
 56 H s       :     0.818604  s :     0.818604
      pz      :     0.026300  p :     0.065007
      px      :     0.024545
      py      :     0.014162
 57 H s       :     0.812624  s :     0.812624
      pz      :     0.016745  p :     0.065832
      px      :     0.033503
      py      :     0.015584
 58 H s       :     0.816728  s :     0.816728
      pz      :     0.025913  p :     0.082419
      px      :     0.032190
      py      :     0.024316
 59 H s       :     0.811976  s :     0.811976
      pz      :     0.011198  p :     0.057343
      px      :     0.028072
      py      :     0.018072
 60 C s       :     2.776782  s :     2.776782
      pz      :     0.994665  p :     2.990528
      px      :     0.993991
      py      :     1.001873
      dz2     :     0.118390  d :     0.429780
      dxz     :     0.042117
      dyz     :     0.078652
      dx2y2   :     0.094125
      dxy     :     0.096496
      f0      :     0.004776  f :     0.046733
      f+1     :     0.005729
      f-1     :     0.008371
      f+2     :     0.005985
      f-2     :     0.008227
      f+3     :     0.005790
      f-3     :     0.007857
 61 C s       :     2.759336  s :     2.759336
      pz      :     1.002242  p :     3.005228
      px      :     1.001977
      py      :     1.001009
      dz2     :     0.099908  d :     0.440304
      dxz     :     0.076852
      dyz     :     0.114153
      dx2y2   :     0.069196
      dxy     :     0.080195
      f0      :     0.010383  f :     0.050728
      f+1     :     0.005237
      f-1     :     0.008888
      f+2     :     0.007020
      f-2     :     0.009113
      f+3     :     0.005969
      f-3     :     0.004117
 62 C s       :     2.774806  s :     2.774806
      pz      :     0.997384  p :     2.991856
      px      :     1.005003
      py      :     0.989469
      dz2     :     0.080955  d :     0.428155
      dxz     :     0.103383
      dyz     :     0.082829
      dx2y2   :     0.066548
      dxy     :     0.094440
      f0      :     0.008332  f :     0.047317
      f+1     :     0.005840
      f-1     :     0.007463
      f+2     :     0.008607
      f-2     :     0.005142
      f+3     :     0.004465
      f-3     :     0.007468
 63 C s       :     2.775547  s :     2.775547
      pz      :     1.004021  p :     2.998016
      px      :     1.002507
      py      :     0.991488
      dz2     :     0.091560  d :     0.427836
      dxz     :     0.079914
      dyz     :     0.111784
      dx2y2   :     0.087533
      dxy     :     0.057045
      f0      :     0.008736  f :     0.047351
      f+1     :     0.008078
      f-1     :     0.007538
      f+2     :     0.004547
      f-2     :     0.007065
      f+3     :     0.006322
      f-3     :     0.005064
 64 C s       :     2.773018  s :     2.773018
      pz      :     1.009795  p :     3.002072
      px      :     1.001262
      py      :     0.991015
      dz2     :     0.099199  d :     0.426534
      dxz     :     0.105528
      dyz     :     0.075259
      dx2y2   :     0.086649
      dxy     :     0.059900
      f0      :     0.007766  f :     0.047181
      f+1     :     0.006575
      f-1     :     0.010731
      f+2     :     0.006810
      f-2     :     0.005002
      f+3     :     0.006792
      f-3     :     0.003505
 65 H s       :     0.812610  s :     0.812610
      pz      :     0.012341  p :     0.059009
      px      :     0.031741
      py      :     0.014927
 66 H s       :     0.817075  s :     0.817075
      pz      :     0.034764  p :     0.063656
      px      :     0.014835
      py      :     0.014057
 67 H s       :     0.811248  s :     0.811248
      pz      :     0.019729  p :     0.066218
      px      :     0.020329
      py      :     0.026161
 68 H s       :     0.807496  s :     0.807496
      pz      :     0.016226  p :     0.064467
      px      :     0.033498
      py      :     0.014743
 69 H s       :     0.816611  s :     0.816611
      pz      :     0.015567  p :     0.064520
      px      :     0.025400
      py      :     0.023553
 70 H s       :     0.814747  s :     0.814747
      pz      :     0.023770  p :     0.061906
      px      :     0.025219
      py      :     0.012917
 71 H s       :     0.810578  s :     0.810578
      pz      :     0.013984  p :     0.062711
      px      :     0.034492
      py      :     0.014235
 72 H s       :     0.812302  s :     0.812302
      pz      :     0.022617  p :     0.059915
      px      :     0.017384
      py      :     0.019914
 73 H s       :     0.814082  s :     0.814082
      pz      :     0.018982  p :     0.062936
      px      :     0.030471
      py      :     0.013484
 74 H s       :     0.810948  s :     0.810948
      pz      :     0.012755  p :     0.061705
      px      :     0.017074
      py      :     0.031876
 75 C s       :     2.764985  s :     2.764985
      pz      :     1.003359  p :     2.992009
      px      :     1.001172
      py      :     0.987477
      dz2     :     0.076373  d :     0.447637
      dxz     :     0.116924
      dyz     :     0.078847
      dx2y2   :     0.104821
      dxy     :     0.070672
      f0      :     0.007700  f :     0.050597
      f+1     :     0.007760
      f-1     :     0.006223
      f+2     :     0.008118
      f-2     :     0.006425
      f+3     :     0.007720
      f-3     :     0.006650
 76 C s       :     2.740053  s :     2.740053
      pz      :     0.990740  p :     3.001552
      px      :     0.993146
      py      :     1.017666
      dz2     :     0.128797  d :     0.480011
      dxz     :     0.051334
      dyz     :     0.070829
      dx2y2   :     0.093012
      dxy     :     0.136039
      f0      :     0.006897  f :     0.055473
      f+1     :     0.005130
      f-1     :     0.007350
      f+2     :     0.009102
      f-2     :     0.008277
      f+3     :     0.009037
      f-3     :     0.009681
 77 C s       :     2.752814  s :     2.752814
      pz      :     0.989544  p :     3.001055
      px      :     0.995804
      py      :     1.015707
      dz2     :     0.078531  d :     0.445676
      dxz     :     0.084652
      dyz     :     0.120713
      dx2y2   :     0.098258
      dxy     :     0.063522
      f0      :     0.007256  f :     0.052816
      f+1     :     0.005545
      f-1     :     0.010516
      f+2     :     0.007707
      f-2     :     0.007558
      f+3     :     0.008651
      f-3     :     0.005583
 78 C s       :     2.784853  s :     2.784853
      pz      :     1.002203  p :     2.993543
      px      :     0.996518
      py      :     0.994823
      dz2     :     0.096164  d :     0.405017
      dxz     :     0.089829
      dyz     :     0.049475
      dx2y2   :     0.071682
      dxy     :     0.097867
      f0      :     0.005437  f :     0.044292
      f+1     :     0.007455
      f-1     :     0.005263
      f+2     :     0.005698
      f-2     :     0.007691
      f+3     :     0.007851
      f-3     :     0.004898
 79 C s       :     2.773656  s :     2.773656
      pz      :     1.010958  p :     3.004706
      px      :     0.991028
      py      :     1.002721
      dz2     :     0.102525  d :     0.425848
      dxz     :     0.051805
      dyz     :     0.095406
      dx2y2   :     0.092507
      dxy     :     0.083604
      f0      :     0.005317  f :     0.046140
      f+1     :     0.007057
      f-1     :     0.007886
      f+2     :     0.005340
      f-2     :     0.006777
      f+3     :     0.005630
      f-3     :     0.008133
 80 H s       :     0.809889  s :     0.809889
      pz      :     0.015938  p :     0.056812
      px      :     0.012178
      py      :     0.028696
 81 H s       :     0.810176  s :     0.810176
      pz      :     0.022974  p :     0.062906
      px      :     0.026164
      py      :     0.013768
 82 H s       :     0.809020  s :     0.809020
      pz      :     0.034800  p :     0.063535
      px      :     0.014996
      py      :     0.013738
 83 H s       :     0.810058  s :     0.810058
      pz      :     0.015997  p :     0.066927
      px      :     0.027119
      py      :     0.023811
 84 H s       :     0.803931  s :     0.803931
      pz      :     0.025220  p :     0.059506
      px      :     0.012375
      py      :     0.021911
 85 H s       :     0.807489  s :     0.807489
      pz      :     0.020072  p :     0.068937
      px      :     0.033784
      py      :     0.015081
 86 H s       :     0.810178  s :     0.810178
      pz      :     0.012502  p :     0.058593
      px      :     0.018659
      py      :     0.027431
 87 H s       :     0.817025  s :     0.817025
      pz      :     0.033987  p :     0.067183
      px      :     0.018648
      py      :     0.014548
 88 H s       :     0.816947  s :     0.816947
      pz      :     0.013612  p :     0.062491
      px      :     0.033473
      py      :     0.015406
 89 H s       :     0.817321  s :     0.817321
      pz      :     0.030865  p :     0.066636
      px      :     0.015627
      py      :     0.020144


                      *****************************
                      * 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      6.1508     6.0000    -0.1508     4.0408     3.7168     0.3240
  1 C      6.0712     6.0000    -0.0712     3.9886     3.6658     0.3229
  2 C      6.2579     6.0000    -0.2579     4.0570     3.7220     0.3350
  3 C      6.0975     6.0000    -0.0975     3.9696     3.6408     0.3288
  4 C      6.2116     6.0000    -0.2116     4.0472     3.7218     0.3253
  5 H      0.8977     1.0000     0.1023     0.9870     0.9385     0.0484
  6 H      0.9506     1.0000     0.0494     0.9943     0.9366     0.0578
  7 H      0.9655     1.0000     0.0345     1.0122     0.9550     0.0572
  8 H      0.9110     1.0000     0.0890     0.9966     0.9453     0.0512
  9 H      0.8927     1.0000     0.1073     0.9846     0.9335     0.0511
 10 H      0.9076     1.0000     0.0924     0.9812     0.9289     0.0523
 11 H      0.9269     1.0000     0.0731     0.9831     0.9264     0.0567
 12 H      0.9480     1.0000     0.0520     0.9993     0.9469     0.0525
 13 H      0.9144     1.0000     0.0856     0.9914     0.9404     0.0509
 14 H      0.9132     1.0000     0.0868     0.9822     0.9298     0.0524
 15 C      6.1886     6.0000    -0.1886     3.9769     3.6598     0.3171
 16 C      6.1933     6.0000    -0.1933     3.9856     3.6671     0.3184
 17 C      6.1331     6.0000    -0.1331     4.0081     3.6921     0.3160
 18 C      6.1922     6.0000    -0.1922     4.0286     3.7110     0.3176
 19 C      6.1407     6.0000    -0.1407     3.9963     3.6850     0.3113
 20 H      0.9164     1.0000     0.0836     0.9828     0.9287     0.0541
 21 H      0.9211     1.0000     0.0789     0.9860     0.9341     0.0520
 22 H      0.9190     1.0000     0.0810     0.9836     0.9323     0.0513
 23 H      0.9135     1.0000     0.0865     0.9847     0.9327     0.0520
 24 H      0.9145     1.0000     0.0855     0.9836     0.9292     0.0544
 25 H      0.9108     1.0000     0.0892     0.9849     0.9338     0.0511
 26 H      0.9065     1.0000     0.0935     0.9817     0.9272     0.0545
 27 H      0.9140     1.0000     0.0860     0.9805     0.9265     0.0540
 28 H      0.9176     1.0000     0.0824     0.9834     0.9301     0.0533
 29 H      0.9154     1.0000     0.0846     0.9850     0.9338     0.0512
 30 C      6.1973     6.0000    -0.1973     3.9952     3.6671     0.3281
 31 C      6.1410     6.0000    -0.1410     3.9685     3.6429     0.3256
 32 C      6.1702     6.0000    -0.1702     4.0212     3.7015     0.3197
 33 C      6.1902     6.0000    -0.1902     4.0083     3.6828     0.3255
 34 C      6.1862     6.0000    -0.1862     3.9797     3.6492     0.3304
 35 H      0.9117     1.0000     0.0883     0.9831     0.9319     0.0512
 36 H      0.9067     1.0000     0.0933     0.9804     0.9291     0.0512
 37 H      0.9111     1.0000     0.0889     0.9805     0.9276     0.0529
 38 H      0.9252     1.0000     0.0748     0.9874     0.9345     0.0528
 39 H      0.9030     1.0000     0.0970     0.9842     0.9330     0.0512
 40 H      0.9192     1.0000     0.0808     0.9885     0.9358     0.0526
 41 H      0.9020     1.0000     0.0980     0.9825     0.9314     0.0510
 42 H      0.9136     1.0000     0.0864     0.9798     0.9274     0.0524
 43 H      0.9037     1.0000     0.0963     0.9783     0.9237     0.0546
 44 H      0.9097     1.0000     0.0903     0.9850     0.9353     0.0497
 45 C      6.1652     6.0000    -0.1652     4.0215     3.7000     0.3216
 46 C      6.1364     6.0000    -0.1364     3.9716     3.6491     0.3225
 47 C      6.1633     6.0000    -0.1633     3.9789     3.6520     0.3269
 48 C      6.1923     6.0000    -0.1923     3.9773     3.6510     0.3263
 49 C      6.1561     6.0000    -0.1561     4.0152     3.6948     0.3204
 50 H      0.9251     1.0000     0.0749     0.9931     0.9413     0.0518
 51 H      0.9049     1.0000     0.0951     0.9797     0.9247     0.0550
 52 H      0.9153     1.0000     0.0847     0.9833     0.9290     0.0543
 53 H      0.9418     1.0000     0.0582     1.0045     0.9493     0.0553
 54 H      0.9144     1.0000     0.0856     0.9876     0.9336     0.0540
 55 H      0.9216     1.0000     0.0784     0.9901     0.9345     0.0556
 56 H      0.9097     1.0000     0.0903     0.9824     0.9319     0.0505
 57 H      0.9210     1.0000     0.0790     0.9816     0.9288     0.0528
 58 H      0.9122     1.0000     0.0878     0.9980     0.9522     0.0457
 59 H      0.9208     1.0000     0.0792     0.9903     0.9354     0.0548
 60 C      6.1853     6.0000    -0.1853     4.0268     3.7017     0.3251
 61 C      6.0806     6.0000    -0.0806     3.9583     3.6472     0.3112
 62 C      6.2107     6.0000    -0.2107     4.0211     3.6972     0.3240
 63 C      6.1583     6.0000    -0.1583     3.9951     3.6761     0.3190
 64 C      6.1798     6.0000    -0.1798     4.0149     3.6944     0.3205
 65 H      0.9119     1.0000     0.0881     0.9807     0.9270     0.0536
 66 H      0.9270     1.0000     0.0730     0.9915     0.9370     0.0545
 67 H      0.9581     1.0000     0.0419     1.0107     0.9565     0.0543
 68 H      0.9179     1.0000     0.0821     0.9901     0.9390     0.0511
 69 H      0.9122     1.0000     0.0878     0.9822     0.9304     0.0518
 70 H      0.9183     1.0000     0.0817     0.9850     0.9321     0.0529
 71 H      0.9169     1.0000     0.0831     0.9888     0.9361     0.0528
 72 H      0.9076     1.0000     0.0924     0.9831     0.9302     0.0529
 73 H      0.9047     1.0000     0.0953     0.9829     0.9308     0.0520
 74 H      0.9136     1.0000     0.0864     0.9883     0.9359     0.0525
 75 C      6.1583     6.0000    -0.1583     3.9479     3.6283     0.3196
 76 C      6.1879     6.0000    -0.1879     3.9930     3.6780     0.3151
 77 C      6.1211     6.0000    -0.1211     4.0089     3.6963     0.3126
 78 C      6.1754     6.0000    -0.1754     4.0001     3.6740     0.3261
 79 C      6.2230     6.0000    -0.2230     4.0102     3.6823     0.3278
 80 H      0.9365     1.0000     0.0635     0.9924     0.9343     0.0581
 81 H      0.8970     1.0000     0.1030     0.9809     0.9296     0.0513
 82 H      0.9190     1.0000     0.0810     0.9827     0.9306     0.0521
 83 H      0.9179     1.0000     0.0821     0.9815     0.9300     0.0515
 84 H      0.9067     1.0000     0.0933     0.9790     0.9270     0.0521
 85 H      0.9152     1.0000     0.0848     0.9912     0.9418     0.0494
 86 H      0.9106     1.0000     0.0894     0.9828     0.9285     0.0543
 87 H      0.8996     1.0000     0.1004     0.9809     0.9308     0.0501
 88 H      0.9078     1.0000     0.0922     0.9821     0.9288     0.0533
 89 H      0.9175     1.0000     0.0825     0.9831     0.9304     0.0527

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9162 B(  0-C ,  4-C ) :   0.9226 B(  0-C ,  5-H ) :   0.9488 
B(  0-C ,  6-H ) :   0.9581 B(  1-C ,  2-C ) :   0.9052 B(  1-C ,  7-H ) :   0.9544 
B(  1-C ,  8-H ) :   0.9507 B(  2-C ,  3-C ) :   0.9085 B(  2-C ,  9-H ) :   0.9544 
B(  2-C , 10-H ) :   0.9474 B(  3-C ,  4-C ) :   0.9071 B(  3-C , 11-H ) :   0.9377 
B(  3-C , 12-H ) :   0.9509 B(  4-C , 13-H ) :   0.9538 B(  4-C , 14-H ) :   0.9545 
B( 15-C , 16-C ) :   0.9014 B( 15-C , 19-C ) :   0.9015 B( 15-C , 20-H ) :   0.9476 
B( 15-C , 21-H ) :   0.9568 B( 16-C , 17-C ) :   0.9016 B( 16-C , 22-H ) :   0.9532 
B( 16-C , 23-H ) :   0.9513 B( 17-C , 18-C ) :   0.9251 B( 17-C , 24-H ) :   0.9464 
B( 17-C , 25-H ) :   0.9533 B( 18-C , 19-C ) :   0.9192 B( 18-C , 26-H ) :   0.9461 
B( 18-C , 27-H ) :   0.9526 B( 19-C , 28-H ) :   0.9494 B( 19-C , 29-H ) :   0.9567 
B( 30-C , 31-C ) :   0.8848 B( 30-C , 34-C ) :   0.8941 B( 30-C , 35-H ) :   0.9567 
B( 30-C , 36-H ) :   0.9464 B( 31-C , 32-C ) :   0.9084 B( 31-C , 37-H ) :   0.9489 
B( 31-C , 38-H ) :   0.9530 B( 32-C , 33-C ) :   0.9189 B( 32-C , 39-H ) :   0.9454 
B( 32-C , 40-H ) :   0.9501 B( 33-C , 34-C ) :   0.8986 B( 33-C , 41-H ) :   0.9442 
B( 33-C , 42-H ) :   0.9522 B( 34-C , 43-H ) :   0.9390 B( 34-C , 44-H ) :   0.9605 
B( 45-C , 46-C ) :   0.8975 B( 45-C , 49-C ) :   0.9277 B( 45-C , 50-H ) :   0.9547 
B( 45-C , 51-H ) :   0.9389 B( 46-C , 47-C ) :   0.8977 B( 46-C , 52-H ) :   0.9431 
B( 46-C , 53-H ) :   0.9525 B( 47-C , 48-C ) :   0.8890 B( 47-C , 54-H ) :   0.9500 
B( 47-C , 55-H ) :   0.9405 B( 48-C , 49-C ) :   0.8944 B( 48-C , 56-H ) :   0.9530 
B( 48-C , 57-H ) :   0.9558 B( 49-C , 58-H ) :   0.9568 B( 49-C , 59-H ) :   0.9466 
B( 60-C , 61-C ) :   0.9043 B( 60-C , 64-C ) :   0.9125 B( 60-C , 65-H ) :   0.9460 
B( 60-C , 66-H ) :   0.9515 B( 61-C , 62-C ) :   0.9004 B( 61-C , 67-H ) :   0.9497 
B( 61-C , 68-H ) :   0.9549 B( 62-C , 63-C ) :   0.9035 B( 62-C , 69-H ) :   0.9514 
B( 62-C , 70-H ) :   0.9549 B( 63-C , 64-C ) :   0.9157 B( 63-C , 71-H ) :   0.9510 
B( 63-C , 72-H ) :   0.9472 B( 64-C , 73-H ) :   0.9466 B( 64-C , 74-H ) :   0.9451 
B( 75-C , 76-C ) :   0.8902 B( 75-C , 79-C ) :   0.8956 B( 75-C , 80-H ) :   0.9505 
B( 75-C , 81-H ) :   0.9472 B( 76-C , 77-C ) :   0.9049 B( 76-C , 82-H ) :   0.9542 
B( 76-C , 83-H ) :   0.9559 B( 77-C , 78-C ) :   0.9209 B( 77-C , 84-H ) :   0.9437 
B( 77-C , 85-H ) :   0.9589 B( 78-C , 79-C ) :   0.9062 B( 78-C , 86-H ) :   0.9460 
B( 78-C , 87-H ) :   0.9482 B( 79-C , 88-H ) :   0.9500 B( 79-C , 89-H ) :   0.9567 



                *******************************************
                * 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 :   -0.200479
   1 C :   -0.134501
   2 C :   -0.289976
   3 C :   -0.165177
   4 C :   -0.247847
   5 H :    0.124281
   6 H :    0.071869
   7 H :    0.065133
   8 H :    0.112666
   9 H :    0.129082
  10 H :    0.115522
  11 H :    0.094128
  12 H :    0.081253
  13 H :    0.112749
  14 H :    0.112381
  15 C :   -0.233238
  16 C :   -0.248587
  17 C :   -0.186362
  18 C :   -0.241233
  19 C :   -0.196872
  20 H :    0.108855
  21 H :    0.106426
  22 H :    0.108031
  23 H :    0.114786
  24 H :    0.109590
  25 H :    0.112405
  26 H :    0.117491
  27 H :    0.112065
  28 H :    0.107837
  29 H :    0.111562
  30 C :   -0.244150
  31 C :   -0.199086
  32 C :   -0.208439
  33 C :   -0.241793
  34 C :   -0.231313
  35 H :    0.115071
  36 H :    0.115605
  37 H :    0.110153
  38 H :    0.104832
  39 H :    0.117970
  40 H :    0.105833
  41 H :    0.118804
  42 H :    0.112531
  43 H :    0.116834
  44 H :    0.118406
  45 C :   -0.201945
  46 C :   -0.199972
  47 C :   -0.201767
  48 C :   -0.245869
  49 C :   -0.217848
  50 H :    0.099702
  51 H :    0.114772
  52 H :    0.109540
  53 H :    0.087528
  54 H :    0.105391
  55 H :    0.105281
  56 H :    0.114068
  57 H :    0.109519
  58 H :    0.110446
  59 H :    0.112260
  60 C :   -0.228877
  61 C :   -0.148207
  62 C :   -0.253765
  63 C :   -0.205641
  64 C :   -0.228441
  65 H :    0.110507
  66 H :    0.099652
  67 H :    0.074356
  68 H :    0.107413
  69 H :    0.112753
  70 H :    0.106812
  71 H :    0.107946
  72 H :    0.114141
  73 H :    0.119019
  74 H :    0.110639
  75 C :   -0.210468
  76 C :   -0.247952
  77 C :   -0.177730
  78 C :   -0.222741
  79 C :   -0.263807
  80 H :    0.092504
  81 H :    0.127019
  82 H :    0.108738
  83 H :    0.112284
  84 H :    0.114994
  85 H :    0.111726
  86 H :    0.110914
  87 H :    0.122571
  88 H :    0.117465
  89 H :    0.109969
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.251271
   1 C :   -0.251165
   2 C :   -0.249673
   3 C :   -0.266216
   4 C :   -0.259390
   5 H :    0.124107
   6 H :    0.132666
   7 H :    0.137303
   8 H :    0.129735
   9 H :    0.124151
  10 H :    0.131651
  11 H :    0.141366
  12 H :    0.133121
  13 H :    0.124105
  14 H :    0.131379
  15 C :   -0.274246
  16 C :   -0.271772
  17 C :   -0.260909
  18 C :   -0.285397
  19 C :   -0.281271
  20 H :    0.136590
  21 H :    0.133738
  22 H :    0.127604
  23 H :    0.134863
  24 H :    0.142451
  25 H :    0.133362
  26 H :    0.142684
  27 H :    0.143502
  28 H :    0.139370
  29 H :    0.136073
  30 C :   -0.260563
  31 C :   -0.260999
  32 C :   -0.263385
  33 C :   -0.263464
  34 C :   -0.255306
  35 H :    0.119635
  36 H :    0.125416
  37 H :    0.133690
  38 H :    0.122958
  39 H :    0.135704
  40 H :    0.137453
  41 H :    0.129514
  42 H :    0.128685
  43 H :    0.135305
  44 H :    0.116312
  45 C :   -0.267863
  46 C :   -0.277209
  47 C :   -0.275144
  48 C :   -0.275660
  49 C :   -0.254221
  50 H :    0.135855
  51 H :    0.147597
  52 H :    0.141309
  53 H :    0.126702
  54 H :    0.148378
  55 H :    0.135600
  56 H :    0.125960
  57 H :    0.131601
  58 H :    0.108001
  59 H :    0.141647
  60 C :   -0.263986
  61 C :   -0.274978
  62 C :   -0.261972
  63 C :   -0.268895
  64 C :   -0.268963
  65 H :    0.139100
  66 H :    0.128927
  67 H :    0.132094
  68 H :    0.137863
  69 H :    0.128786
  70 H :    0.133609
  71 H :    0.136973
  72 H :    0.138114
  73 H :    0.132158
  74 H :    0.137906
  75 C :   -0.276036
  76 C :   -0.297449
  77 C :   -0.271949
  78 C :   -0.247166
  79 C :   -0.270423
  80 H :    0.144610
  81 H :    0.136377
  82 H :    0.137657
  83 H :    0.132061
  84 H :    0.146850
  85 H :    0.132589
  86 H :    0.142464
  87 H :    0.124417
  88 H :    0.131171
  89 H :    0.126071

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778753  s :     2.778753
      pz      :     1.004950  p :     3.026387
      px      :     1.025728
      py      :     0.995708
      dz2     :     0.056824  d :     0.401207
      dxz     :     0.098054
      dyz     :     0.095557
      dx2y2   :     0.082308
      dxy     :     0.068464
      f0      :     0.007295  f :     0.044925
      f+1     :     0.002221
      f-1     :     0.010454
      f+2     :     0.006651
      f-2     :     0.006051
      f+3     :     0.006028
      f-3     :     0.006224
  1 C s       :     2.783049  s :     2.783049
      pz      :     0.987836  p :     3.026428
      px      :     1.029734
      py      :     1.008858
      dz2     :     0.101897  d :     0.398413
      dxz     :     0.063620
      dyz     :     0.092953
      dx2y2   :     0.053744
      dxy     :     0.086200
      f0      :     0.006371  f :     0.043274
      f+1     :     0.006274
      f-1     :     0.010140
      f+2     :     0.006198
      f-2     :     0.004913
      f+3     :     0.004792
      f-3     :     0.004588
  2 C s       :     2.794453  s :     2.794453
      pz      :     0.987844  p :     3.029600
      px      :     1.041984
      py      :     0.999771
      dz2     :     0.076840  d :     0.384027
      dxz     :     0.088279
      dyz     :     0.087262
      dx2y2   :     0.057522
      dxy     :     0.074126
      f0      :     0.008868  f :     0.041594
      f+1     :     0.004587
      f-1     :     0.007429
      f+2     :     0.005528
      f-2     :     0.004993
      f+3     :     0.005158
      f-3     :     0.005031
  3 C s       :     2.780994  s :     2.780994
      pz      :     1.009671  p :     3.021103
      px      :     1.018270
      py      :     0.993162
      dz2     :     0.094838  d :     0.418741
      dxz     :     0.066127
      dyz     :     0.090710
      dx2y2   :     0.082312
      dxy     :     0.084754
      f0      :     0.006949  f :     0.045378
      f+1     :     0.006438
      f-1     :     0.007245
      f+2     :     0.008596
      f-2     :     0.004400
      f+3     :     0.005555
      f-3     :     0.006193
  4 C s       :     2.774517  s :     2.774517
      pz      :     0.997530  p :     3.026429
      px      :     1.029408
      py      :     0.999492
      dz2     :     0.105911  d :     0.413241
      dxz     :     0.067406
      dyz     :     0.088833
      dx2y2   :     0.103790
      dxy     :     0.047301
      f0      :     0.007444  f :     0.045202
      f+1     :     0.007116
      f-1     :     0.007611
      f+2     :     0.007000
      f-2     :     0.007747
      f+3     :     0.005490
      f-3     :     0.002794
  5 H s       :     0.804785  s :     0.804785
      pz      :     0.024204  p :     0.071108
      px      :     0.031213
      py      :     0.015691
  6 H s       :     0.801727  s :     0.801727
      pz      :     0.019123  p :     0.065606
      px      :     0.029689
      py      :     0.016794
  7 H s       :     0.797532  s :     0.797532
      pz      :     0.016360  p :     0.065165
      px      :     0.032643
      py      :     0.016162
  8 H s       :     0.801670  s :     0.801670
      pz      :     0.015673  p :     0.068595
      px      :     0.024737
      py      :     0.028186
  9 H s       :     0.808452  s :     0.808452
      pz      :     0.019229  p :     0.067397
      px      :     0.029645
      py      :     0.018524
 10 H s       :     0.803085  s :     0.803085
      pz      :     0.019526  p :     0.065264
      px      :     0.029000
      py      :     0.016738
 11 H s       :     0.799274  s :     0.799274
      pz      :     0.012495  p :     0.059360
      px      :     0.030111
      py      :     0.016754
 12 H s       :     0.795850  s :     0.795850
      pz      :     0.030442  p :     0.071029
      px      :     0.023401
      py      :     0.017186
 13 H s       :     0.803906  s :     0.803906
      pz      :     0.016778  p :     0.071989
      px      :     0.019679
      py      :     0.035532
 14 H s       :     0.802119  s :     0.802119
      pz      :     0.014656  p :     0.066502
      px      :     0.036440
      py      :     0.015406
 15 C s       :     2.767424  s :     2.767424
      pz      :     1.007014  p :     3.014601
      px      :     1.004288
      py      :     1.003300
      dz2     :     0.077490  d :     0.441591
      dxz     :     0.076584
      dyz     :     0.116009
      dx2y2   :     0.102366
      dxy     :     0.069142
      f0      :     0.007069  f :     0.050630
      f+1     :     0.005410
      f-1     :     0.009347
      f+2     :     0.007095
      f-2     :     0.007758
      f+3     :     0.008265
      f-3     :     0.005685
 16 C s       :     2.768426  s :     2.768426
      pz      :     1.009865  p :     3.028014
      px      :     1.019281
      py      :     0.998868
      dz2     :     0.086250  d :     0.426653
      dxz     :     0.073008
      dyz     :     0.086999
      dx2y2   :     0.071080
      dxy     :     0.109314
      f0      :     0.005773  f :     0.048679
      f+1     :     0.007054
      f-1     :     0.007325
      f+2     :     0.006166
      f-2     :     0.007400
      f+3     :     0.006347
      f-3     :     0.008615
 17 C s       :     2.774618  s :     2.774618
      pz      :     1.010906  p :     3.014539
      px      :     1.003518
      py      :     1.000115
      dz2     :     0.101834  d :     0.423413
      dxz     :     0.040287
      dyz     :     0.101186
      dx2y2   :     0.106231
      dxy     :     0.073875
      f0      :     0.005596  f :     0.048339
      f+1     :     0.006025
      f-1     :     0.007755
      f+2     :     0.005848
      f-2     :     0.008770
      f+3     :     0.007636
      f-3     :     0.006710
 18 C s       :     2.764597  s :     2.764597
      pz      :     1.017771  p :     3.017202
      px      :     1.015402
      py      :     0.984029
      dz2     :     0.085820  d :     0.452259
      dxz     :     0.088716
      dyz     :     0.099993
      dx2y2   :     0.068899
      dxy     :     0.108831
      f0      :     0.009831  f :     0.051339
      f+1     :     0.005158
      f-1     :     0.007001
      f+2     :     0.008419
      f-2     :     0.007201
      f+3     :     0.007821
      f-3     :     0.005908
 19 C s       :     2.756693  s :     2.756693
      pz      :     0.998137  p :     3.019425
      px      :     1.012843
      py      :     1.008446
      dz2     :     0.115736  d :     0.452413
      dxz     :     0.060188
      dyz     :     0.085764
      dx2y2   :     0.096855
      dxy     :     0.093869
      f0      :     0.005072  f :     0.052740
      f+1     :     0.006795
      f-1     :     0.008852
      f+2     :     0.009829
      f-2     :     0.006807
      f+3     :     0.006269
      f-3     :     0.009116
 20 H s       :     0.803164  s :     0.803164
      pz      :     0.015957  p :     0.060246
      px      :     0.031040
      py      :     0.013248
 21 H s       :     0.799779  s :     0.799779
      pz      :     0.025885  p :     0.066483
      px      :     0.015303
      py      :     0.025296
 22 H s       :     0.803912  s :     0.803912
      pz      :     0.017646  p :     0.068484
      px      :     0.025717
      py      :     0.025122
 23 H s       :     0.801373  s :     0.801373
      pz      :     0.029589  p :     0.063764
      px      :     0.017644
      py      :     0.016531
 24 H s       :     0.799919  s :     0.799919
      pz      :     0.011804  p :     0.057630
      px      :     0.033481
      py      :     0.012345
 25 H s       :     0.800919  s :     0.800919
      pz      :     0.032433  p :     0.065718
      px      :     0.015822
      py      :     0.017463
 26 H s       :     0.798810  s :     0.798810
      pz      :     0.017309  p :     0.058506
      px      :     0.023117
      py      :     0.018080
 27 H s       :     0.794534  s :     0.794534
      pz      :     0.016019  p :     0.061964
      px      :     0.019837
      py      :     0.026108
 28 H s       :     0.799396  s :     0.799396
      pz      :     0.032238  p :     0.061234
      px      :     0.014777
      py      :     0.014220
 29 H s       :     0.796594  s :     0.796594
      pz      :     0.015443  p :     0.067334
      px      :     0.033570
      py      :     0.018320
 30 C s       :     2.786462  s :     2.786462
      pz      :     1.035512  p :     3.039122
      px      :     0.995314
      py      :     1.008296
      dz2     :     0.079908  d :     0.392293
      dxz     :     0.064330
      dyz     :     0.061517
      dx2y2   :     0.087280
      dxy     :     0.099258
      f0      :     0.005910  f :     0.042687
      f+1     :     0.003340
      f-1     :     0.003532
      f+2     :     0.007470
      f-2     :     0.006674
      f+3     :     0.007697
      f-3     :     0.008064
 31 C s       :     2.787896  s :     2.787896
      pz      :     1.018677  p :     3.030543
      px      :     1.002263
      py      :     1.009602
      dz2     :     0.061467  d :     0.399047
      dxz     :     0.088718
      dyz     :     0.086851
      dx2y2   :     0.090389
      dxy     :     0.071621
      f0      :     0.004418  f :     0.043514
      f+1     :     0.005669
      f-1     :     0.008075
      f+2     :     0.006586
      f-2     :     0.004487
      f+3     :     0.008405
      f-3     :     0.005874
 32 C s       :     2.785108  s :     2.785108
      pz      :     1.015747  p :     3.028571
      px      :     0.999062
      py      :     1.013762
      dz2     :     0.087757  d :     0.404515
      dxz     :     0.086677
      dyz     :     0.040950
      dx2y2   :     0.101388
      dxy     :     0.087742
      f0      :     0.005012  f :     0.045192
      f+1     :     0.007082
      f-1     :     0.002688
      f+2     :     0.006437
      f-2     :     0.008600
      f+3     :     0.008933
      f-3     :     0.006440
 33 C s       :     2.790477  s :     2.790477
      pz      :     1.027730  p :     3.032698
      px      :     1.003252
      py      :     1.001716
      dz2     :     0.055588  d :     0.396642
      dxz     :     0.087715
      dyz     :     0.073382
      dx2y2   :     0.081607
      dxy     :     0.098351
      f0      :     0.004077  f :     0.043646
      f+1     :     0.004600
      f-1     :     0.007019
      f+2     :     0.004178
      f-2     :     0.007492
      f+3     :     0.008025
      f-3     :     0.008255
 34 C s       :     2.796194  s :     2.796194
      pz      :     1.033817  p :     3.030163
      px      :     0.995604
      py      :     1.000741
      dz2     :     0.056807  d :     0.387795
      dxz     :     0.091192
      dyz     :     0.063439
      dx2y2   :     0.100156
      dxy     :     0.076201
      f0      :     0.004006  f :     0.041155
      f+1     :     0.007786
      f-1     :     0.003792
      f+2     :     0.006731
      f-2     :     0.003982
      f+3     :     0.006191
      f-3     :     0.008667
 35 H s       :     0.809738  s :     0.809738
      pz      :     0.037906  p :     0.070627
      px      :     0.016208
      py      :     0.016512
 36 H s       :     0.806980  s :     0.806980
      pz      :     0.020008  p :     0.067605
      px      :     0.023384
      py      :     0.024213
 37 H s       :     0.804678  s :     0.804678
      pz      :     0.020920  p :     0.061632
      px      :     0.027411
      py      :     0.013301
 38 H s       :     0.805333  s :     0.805333
      pz      :     0.033521  p :     0.071709
      px      :     0.016722
      py      :     0.021466
 39 H s       :     0.800717  s :     0.800717
      pz      :     0.034060  p :     0.063578
      px      :     0.015863
      py      :     0.013655
 40 H s       :     0.797123  s :     0.797123
      pz      :     0.016953  p :     0.065424
      px      :     0.016344
      py      :     0.032128
 41 H s       :     0.804805  s :     0.804805
      pz      :     0.030303  p :     0.065681
      px      :     0.018105
      py      :     0.017273
 42 H s       :     0.806824  s :     0.806824
      pz      :     0.020751  p :     0.064491
      px      :     0.025117
      py      :     0.018623
 43 H s       :     0.806638  s :     0.806638
      pz      :     0.016654  p :     0.058057
      px      :     0.012263
      py      :     0.029141
 44 H s       :     0.808770  s :     0.808770
      pz      :     0.033446  p :     0.074918
      px      :     0.023758
      py      :     0.017715
 45 C s       :     2.780875  s :     2.780875
      pz      :     0.998060  p :     3.017495
      px      :     1.004694
      py      :     1.014741
      dz2     :     0.085353  d :     0.421020
      dxz     :     0.065258
      dyz     :     0.112050
      dx2y2   :     0.090138
      dxy     :     0.068221
      f0      :     0.008454  f :     0.048473
      f+1     :     0.006372
      f-1     :     0.007395
      f+2     :     0.005155
      f-2     :     0.007954
      f+3     :     0.007739
      f-3     :     0.005404
 46 C s       :     2.777814  s :     2.777814
      pz      :     0.993957  p :     3.025754
      px      :     1.023248
      py      :     1.008548
      dz2     :     0.075446  d :     0.425332
      dxz     :     0.099113
      dyz     :     0.099679
      dx2y2   :     0.068506
      dxy     :     0.082589
      f0      :     0.010477  f :     0.048310
      f+1     :     0.004911
      f-1     :     0.008016
      f+2     :     0.007326
      f-2     :     0.004871
      f+3     :     0.005183
      f-3     :     0.007526
 47 C s       :     2.782842  s :     2.782842
      pz      :     0.992627  p :     3.028376
      px      :     1.012122
      py      :     1.023627
      dz2     :     0.108454  d :     0.415905
      dxz     :     0.075084
      dyz     :     0.105223
      dx2y2   :     0.040089
      dxy     :     0.087054
      f0      :     0.007029  f :     0.048021
      f+1     :     0.006911
      f-1     :     0.009809
      f+2     :     0.008139
      f-2     :     0.008133
      f+3     :     0.002474
      f-3     :     0.005526
 48 C s       :     2.774027  s :     2.774027
      pz      :     1.003037  p :     3.019078
      px      :     1.020838
      py      :     0.995203
      dz2     :     0.070495  d :     0.432941
      dxz     :     0.098602
      dyz     :     0.097878
      dx2y2   :     0.091999
      dxy     :     0.073968
      f0      :     0.006399  f :     0.049613
      f+1     :     0.003357
      f-1     :     0.012525
      f+2     :     0.006670
      f-2     :     0.006483
      f+3     :     0.009600
      f-3     :     0.004580
 49 C s       :     2.772619  s :     2.772619
      pz      :     0.995691  p :     3.032660
      px      :     1.027916
      py      :     1.009053
      dz2     :     0.096973  d :     0.402172
      dxz     :     0.074370
      dyz     :     0.097240
      dx2y2   :     0.043183
      dxy     :     0.090407
      f0      :     0.007401  f :     0.046770
      f+1     :     0.005319
      f-1     :     0.010363
      f+2     :     0.008345
      f-2     :     0.006212
      f+3     :     0.002769
      f-3     :     0.006360
 50 H s       :     0.794899  s :     0.794899
      pz      :     0.024559  p :     0.069245
      px      :     0.023419
      py      :     0.021267
 51 H s       :     0.797575  s :     0.797575
      pz      :     0.011606  p :     0.054828
      px      :     0.032002
      py      :     0.011220
 52 H s       :     0.799865  s :     0.799865
      pz      :     0.015168  p :     0.058826
      px      :     0.025444
      py      :     0.018215
 53 H s       :     0.805306  s :     0.805306
      pz      :     0.024661  p :     0.067992
      px      :     0.028353
      py      :     0.014979
 54 H s       :     0.784927  s :     0.784927
      pz      :     0.018176  p :     0.066695
      px      :     0.027978
      py      :     0.020541
 55 H s       :     0.801907  s :     0.801907
      pz      :     0.012574  p :     0.062493
      px      :     0.031593
      py      :     0.018326
 56 H s       :     0.807686  s :     0.807686
      pz      :     0.026693  p :     0.066354
      px      :     0.024866
      py      :     0.014796
 57 H s       :     0.801128  s :     0.801128
      pz      :     0.017487  p :     0.067271
      px      :     0.033573
      py      :     0.016210
 58 H s       :     0.808166  s :     0.808166
      pz      :     0.026354  p :     0.083833
      px      :     0.032468
      py      :     0.025011
 59 H s       :     0.799802  s :     0.799802
      pz      :     0.011802  p :     0.058551
      px      :     0.028132
      py      :     0.018618
 60 C s       :     2.783028  s :     2.783028
      pz      :     1.003637  p :     3.014199
      px      :     1.005437
      py      :     1.005126
      dz2     :     0.114393  d :     0.420290
      dxz     :     0.041778
      dyz     :     0.077194
      dx2y2   :     0.092615
      dxy     :     0.094310
      f0      :     0.004623  f :     0.046468
      f+1     :     0.005605
      f-1     :     0.008385
      f+2     :     0.006037
      f-2     :     0.008303
      f+3     :     0.005810
      f-3     :     0.007705
 61 C s       :     2.765049  s :     2.765049
      pz      :     1.006109  p :     3.029313
      px      :     1.014252
      py      :     1.008952
      dz2     :     0.099011  d :     0.430147
      dxz     :     0.075355
      dyz     :     0.111062
      dx2y2   :     0.066482
      dxy     :     0.078237
      f0      :     0.010327  f :     0.050468
      f+1     :     0.005155
      f-1     :     0.009007
      f+2     :     0.006976
      f-2     :     0.009072
      f+3     :     0.005852
      f-3     :     0.004079
 62 C s       :     2.780668  s :     2.780668
      pz      :     1.004453  p :     3.015615
      px      :     1.016852
      py      :     0.994310
      dz2     :     0.078970  d :     0.418636
      dxz     :     0.099426
      dyz     :     0.083148
      dx2y2   :     0.065635
      dxy     :     0.091457
      f0      :     0.008419  f :     0.047053
      f+1     :     0.005693
      f-1     :     0.007400
      f+2     :     0.008579
      f-2     :     0.005131
      f+3     :     0.004410
      f-3     :     0.007421
 63 C s       :     2.781243  s :     2.781243
      pz      :     1.008720  p :     3.022707
      px      :     1.015954
      py      :     0.998033
      dz2     :     0.088603  d :     0.417840
      dxz     :     0.079217
      dyz     :     0.110198
      dx2y2   :     0.083997
      dxy     :     0.055825
      f0      :     0.008752  f :     0.047105
      f+1     :     0.008033
      f-1     :     0.007497
      f+2     :     0.004525
      f-2     :     0.007000
      f+3     :     0.006163
      f-3     :     0.005136
 64 C s       :     2.778982  s :     2.778982
      pz      :     1.014713  p :     3.026626
      px      :     1.011271
      py      :     1.000641
      dz2     :     0.095863  d :     0.416404
      dxz     :     0.103830
      dyz     :     0.075594
      dx2y2   :     0.084313
      dxy     :     0.056803
      f0      :     0.007664  f :     0.046952
      f+1     :     0.006662
      f-1     :     0.010717
      f+2     :     0.006735
      f-2     :     0.005024
      f+3     :     0.006622
      f-3     :     0.003527
 65 H s       :     0.800646  s :     0.800646
      pz      :     0.012956  p :     0.060255
      px      :     0.031808
      py      :     0.015490
 66 H s       :     0.806147  s :     0.806147
      pz      :     0.034835  p :     0.064926
      px      :     0.015399
      py      :     0.014692
 67 H s       :     0.800377  s :     0.800377
      pz      :     0.020199  p :     0.067530
      px      :     0.020797
      py      :     0.026533
 68 H s       :     0.796316  s :     0.796316
      pz      :     0.016778  p :     0.065822
      px      :     0.033544
      py      :     0.015500
 69 H s       :     0.805386  s :     0.805386
      pz      :     0.016197  p :     0.065828
      px      :     0.025708
      py      :     0.023924
 70 H s       :     0.803190  s :     0.803190
      pz      :     0.024177  p :     0.063201
      px      :     0.025455
      py      :     0.013569
 71 H s       :     0.799116  s :     0.799116
      pz      :     0.014609  p :     0.063911
      px      :     0.034506
      py      :     0.014797
 72 H s       :     0.800840  s :     0.800840
      pz      :     0.022889  p :     0.061046
      px      :     0.017817
      py      :     0.020341
 73 H s       :     0.803745  s :     0.803745
      pz      :     0.019433  p :     0.064097
      px      :     0.030556
      py      :     0.014108
 74 H s       :     0.799116  s :     0.799116
      pz      :     0.013422  p :     0.062978
      px      :     0.017513
      py      :     0.032044
 75 C s       :     2.771016  s :     2.771016
      pz      :     1.011867  p :     3.016609
      px      :     1.006041
      py      :     0.998701
      dz2     :     0.076702  d :     0.438079
      dxz     :     0.112986
      dyz     :     0.076198
      dx2y2   :     0.102525
      dxy     :     0.069668
      f0      :     0.007720  f :     0.050331
      f+1     :     0.007675
      f-1     :     0.006247
      f+2     :     0.007982
      f-2     :     0.006371
      f+3     :     0.007736
      f-3     :     0.006601
 76 C s       :     2.745521  s :     2.745521
      pz      :     1.002493  p :     3.025717
      px      :     1.001246
      py      :     1.021978
      dz2     :     0.123755  d :     0.471040
      dxz     :     0.051262
      dyz     :     0.070315
      dx2y2   :     0.092684
      dxy     :     0.133023
      f0      :     0.006597  f :     0.055171
      f+1     :     0.005135
      f-1     :     0.007400
      f+2     :     0.009123
      f-2     :     0.008284
      f+3     :     0.009173
      f-3     :     0.009458
 77 C s       :     2.758277  s :     2.758277
      pz      :     0.995903  p :     3.025069
      px      :     1.005397
      py      :     1.023769
      dz2     :     0.079008  d :     0.435989
      dxz     :     0.080758
      dyz     :     0.117131
      dx2y2   :     0.094812
      dxy     :     0.064279
      f0      :     0.007192  f :     0.052614
      f+1     :     0.005529
      f-1     :     0.010543
      f+2     :     0.007468
      f-2     :     0.007670
      f+3     :     0.008616
      f-3     :     0.005597
 78 C s       :     2.790969  s :     2.790969
      pz      :     1.009883  p :     3.016749
      px      :     1.002409
      py      :     1.004457
      dz2     :     0.093002  d :     0.395403
      dxz     :     0.086184
      dyz     :     0.050510
      dx2y2   :     0.071990
      dxy     :     0.093717
      f0      :     0.005472  f :     0.044045
      f+1     :     0.007219
      f-1     :     0.005225
      f+2     :     0.005656
      f-2     :     0.007795
      f+3     :     0.007690
      f-3     :     0.004987
 79 C s       :     2.779398  s :     2.779398
      pz      :     1.019063  p :     3.029298
      px      :     1.001121
      py      :     1.009113
      dz2     :     0.099923  d :     0.415863
      dxz     :     0.051853
      dyz     :     0.092202
      dx2y2   :     0.091354
      dxy     :     0.080530
      f0      :     0.005394  f :     0.045865
      f+1     :     0.007010
      f-1     :     0.007645
      f+2     :     0.005325
      f-2     :     0.006808
      f+3     :     0.005565
      f-3     :     0.008119
 80 H s       :     0.797273  s :     0.797273
      pz      :     0.016382  p :     0.058117
      px      :     0.012774
      py      :     0.028961
 81 H s       :     0.799493  s :     0.799493
      pz      :     0.023382  p :     0.064130
      px      :     0.026313
      py      :     0.014435
 82 H s       :     0.797255  s :     0.797255
      pz      :     0.034964  p :     0.065088
      px      :     0.015645
      py      :     0.014478
 83 H s       :     0.799483  s :     0.799483
      pz      :     0.016687  p :     0.068455
      px      :     0.027478
      py      :     0.024291
 84 H s       :     0.792421  s :     0.792421
      pz      :     0.025319  p :     0.060729
      px      :     0.013019
      py      :     0.022391
 85 H s       :     0.797121  s :     0.797121
      pz      :     0.020491  p :     0.070290
      px      :     0.033925
      py      :     0.015873
 86 H s       :     0.797792  s :     0.797792
      pz      :     0.013019  p :     0.059744
      px      :     0.019014
      py      :     0.027711
 87 H s       :     0.807246  s :     0.807246
      pz      :     0.033961  p :     0.068338
      px      :     0.019144
      py      :     0.015233
 88 H s       :     0.805110  s :     0.805110
      pz      :     0.014183  p :     0.063719
      px      :     0.033526
      py      :     0.016010
 89 H s       :     0.805988  s :     0.805988
      pz      :     0.031074  p :     0.067942
      px      :     0.016177
      py      :     0.020690


                      *****************************
                      * 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      6.2005     6.0000    -0.2005     4.0218     3.7023     0.3195
  1 C      6.1345     6.0000    -0.1345     3.9819     3.6633     0.3186
  2 C      6.2900     6.0000    -0.2900     4.0364     3.7063     0.3301
  3 C      6.1652     6.0000    -0.1652     3.9759     3.6518     0.3242
  4 C      6.2478     6.0000    -0.2478     4.0080     3.6874     0.3207
  5 H      0.8757     1.0000     0.1243     0.9794     0.9321     0.0473
  6 H      0.9281     1.0000     0.0719     0.9971     0.9408     0.0563
  7 H      0.9349     1.0000     0.0651     1.0071     0.9514     0.0557
  8 H      0.8873     1.0000     0.1127     0.9889     0.9388     0.0500
  9 H      0.8709     1.0000     0.1291     0.9771     0.9271     0.0500
 10 H      0.8845     1.0000     0.1155     0.9723     0.9210     0.0513
 11 H      0.9059     1.0000     0.0941     0.9822     0.9268     0.0554
 12 H      0.9187     1.0000     0.0813     0.9915     0.9405     0.0510
 13 H      0.8873     1.0000     0.1127     0.9845     0.9349     0.0496
 14 H      0.8876     1.0000     0.1124     0.9733     0.9220     0.0513
 15 C      6.2332     6.0000    -0.2332     3.9566     3.6437     0.3129
 16 C      6.2486     6.0000    -0.2486     3.9768     3.6625     0.3143
 17 C      6.1864     6.0000    -0.1864     3.9998     3.6877     0.3121
 18 C      6.2412     6.0000    -0.2412     4.0197     3.7065     0.3132
 19 C      6.1969     6.0000    -0.1969     3.9853     3.6780     0.3073
 20 H      0.8911     1.0000     0.1089     0.9757     0.9227     0.0530
 21 H      0.8936     1.0000     0.1064     0.9775     0.9268     0.0508
 22 H      0.8920     1.0000     0.1080     0.9754     0.9252     0.0502
 23 H      0.8852     1.0000     0.1148     0.9753     0.9244     0.0508
 24 H      0.8904     1.0000     0.1096     0.9755     0.9221     0.0534
 25 H      0.8876     1.0000     0.1124     0.9776     0.9275     0.0501
 26 H      0.8825     1.0000     0.1175     0.9728     0.9193     0.0535
 27 H      0.8879     1.0000     0.1121     0.9714     0.9185     0.0530
 28 H      0.8922     1.0000     0.1078     0.9754     0.9231     0.0523
 29 H      0.8884     1.0000     0.1116     0.9758     0.9257     0.0501
 30 C      6.2441     6.0000    -0.2441     3.9750     3.6511     0.3239
 31 C      6.1991     6.0000    -0.1991     3.9583     3.6369     0.3214
 32 C      6.2084     6.0000    -0.2084     3.9923     3.6769     0.3154
 33 C      6.2418     6.0000    -0.2418     3.9988     3.6775     0.3213
 34 C      6.2313     6.0000    -0.2313     3.9569     3.6308     0.3262
 35 H      0.8849     1.0000     0.1151     0.9763     0.9264     0.0499
 36 H      0.8844     1.0000     0.1156     0.9728     0.9225     0.0503
 37 H      0.8898     1.0000     0.1102     0.9741     0.9223     0.0519
 38 H      0.8952     1.0000     0.1048     0.9825     0.9311     0.0514
 39 H      0.8820     1.0000     0.1180     0.9781     0.9278     0.0503
 40 H      0.8942     1.0000     0.1058     0.9813     0.9298     0.0515
 41 H      0.8812     1.0000     0.1188     0.9750     0.9250     0.0500
 42 H      0.8875     1.0000     0.1125     0.9733     0.9221     0.0513
 43 H      0.8832     1.0000     0.1168     0.9717     0.9181     0.0536
 44 H      0.8816     1.0000     0.1184     0.9778     0.9294     0.0484
 45 C      6.2019     6.0000    -0.2019     3.9893     3.6725     0.3168
 46 C      6.2000     6.0000    -0.2000     3.9620     3.6439     0.3180
 47 C      6.2018     6.0000    -0.2018     3.9459     3.6239     0.3220
 48 C      6.2459     6.0000    -0.2459     3.9470     3.6248     0.3222
 49 C      6.2178     6.0000    -0.2178     3.9854     3.6690     0.3164
 50 H      0.9003     1.0000     0.0997     0.9886     0.9380     0.0507
 51 H      0.8852     1.0000     0.1148     0.9749     0.9208     0.0541
 52 H      0.8905     1.0000     0.1095     0.9740     0.9208     0.0532
 53 H      0.9125     1.0000     0.0875     1.0045     0.9506     0.0539
 54 H      0.8946     1.0000     0.1054     0.9807     0.9277     0.0530
 55 H      0.8947     1.0000     0.1053     0.9918     0.9376     0.0542
 56 H      0.8859     1.0000     0.1141     0.9777     0.9283     0.0495
 57 H      0.8905     1.0000     0.1095     0.9743     0.9229     0.0514
 58 H      0.8896     1.0000     0.1104     0.9915     0.9468     0.0447
 59 H      0.8877     1.0000     0.1123     0.9832     0.9298     0.0534
 60 C      6.2289     6.0000    -0.2289     3.9980     3.6773     0.3207
 61 C      6.1482     6.0000    -0.1482     3.9485     3.6413     0.3071
 62 C      6.2538     6.0000    -0.2538     3.9905     3.6707     0.3198
 63 C      6.2056     6.0000    -0.2056     3.9825     3.6679     0.3146
 64 C      6.2284     6.0000    -0.2284     4.0027     3.6865     0.3162
 65 H      0.8895     1.0000     0.1105     0.9736     0.9210     0.0527
 66 H      0.9003     1.0000     0.0997     0.9896     0.9364     0.0531
 67 H      0.9256     1.0000     0.0744     1.0072     0.9543     0.0529
 68 H      0.8926     1.0000     0.1074     0.9815     0.9315     0.0500
 69 H      0.8872     1.0000     0.1128     0.9756     0.9249     0.0507
 70 H      0.8932     1.0000     0.1068     0.9766     0.9248     0.0519
 71 H      0.8921     1.0000     0.1079     0.9807     0.9290     0.0517
 72 H      0.8859     1.0000     0.1141     0.9758     0.9239     0.0520
 73 H      0.8810     1.0000     0.1190     0.9792     0.9283     0.0509
 74 H      0.8894     1.0000     0.1106     0.9787     0.9272     0.0514
 75 C      6.2105     6.0000    -0.2105     3.9392     3.6240     0.3152
 76 C      6.2480     6.0000    -0.2480     3.9728     3.6620     0.3109
 77 C      6.1777     6.0000    -0.1777     3.9942     3.6857     0.3085
 78 C      6.2227     6.0000    -0.2227     3.9839     3.6620     0.3219
 79 C      6.2638     6.0000    -0.2638     3.9915     3.6681     0.3234
 80 H      0.9075     1.0000     0.0925     0.9857     0.9291     0.0566
 81 H      0.8730     1.0000     0.1270     0.9734     0.9233     0.0501
 82 H      0.8913     1.0000     0.1087     0.9755     0.9247     0.0508
 83 H      0.8877     1.0000     0.1123     0.9768     0.9266     0.0501
 84 H      0.8850     1.0000     0.1150     0.9742     0.9231     0.0511
 85 H      0.8883     1.0000     0.1117     0.9846     0.9363     0.0483
 86 H      0.8891     1.0000     0.1109     0.9756     0.9223     0.0533
 87 H      0.8774     1.0000     0.1226     0.9772     0.9281     0.0491
 88 H      0.8825     1.0000     0.1175     0.9730     0.9207     0.0523
 89 H      0.8900     1.0000     0.1100     0.9743     0.9228     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9304 B(  0-C ,  4-C ) :   0.9220 B(  0-C ,  5-H ) :   0.9364 
B(  0-C ,  6-H ) :   0.9397 B(  1-C ,  2-C ) :   0.9138 B(  1-C ,  7-H ) :   0.9400 
B(  1-C ,  8-H ) :   0.9346 B(  2-C ,  3-C ) :   0.9208 B(  2-C ,  9-H ) :   0.9378 
B(  2-C , 10-H ) :   0.9315 B(  3-C ,  4-C ) :   0.9179 B(  3-C , 11-H ) :   0.9253 
B(  3-C , 12-H ) :   0.9362 B(  4-C , 13-H ) :   0.9385 B(  4-C , 14-H ) :   0.9373 
B( 15-C , 16-C ) :   0.9064 B( 15-C , 19-C ) :   0.9100 B( 15-C , 20-H ) :   0.9335 
B( 15-C , 21-H ) :   0.9457 B( 16-C , 17-C ) :   0.9123 B( 16-C , 22-H ) :   0.9416 
B( 16-C , 23-H ) :   0.9392 B( 17-C , 18-C ) :   0.9386 B( 17-C , 24-H ) :   0.9310 
B( 17-C , 25-H ) :   0.9402 B( 18-C , 19-C ) :   0.9339 B( 18-C , 26-H ) :   0.9287 
B( 18-C , 27-H ) :   0.9374 B( 19-C , 28-H ) :   0.9341 B( 19-C , 29-H ) :   0.9431 
B( 30-C , 31-C ) :   0.8933 B( 30-C , 34-C ) :   0.9005 B( 30-C , 35-H ) :   0.9447 
B( 30-C , 36-H ) :   0.9332 B( 31-C , 32-C ) :   0.9151 B( 31-C , 37-H ) :   0.9348 
B( 31-C , 38-H ) :   0.9432 B( 32-C , 33-C ) :   0.9266 B( 32-C , 39-H ) :   0.9337 
B( 32-C , 40-H ) :   0.9372 B( 33-C , 34-C ) :   0.9046 B( 33-C , 41-H ) :   0.9311 
B( 33-C , 42-H ) :   0.9410 B( 34-C , 43-H ) :   0.9240 B( 34-C , 44-H ) :   0.9511 
B( 45-C , 46-C ) :   0.9102 B( 45-C , 49-C ) :   0.9306 B( 45-C , 50-H ) :   0.9434 
B( 45-C , 51-H ) :   0.9222 B( 46-C , 47-C ) :   0.9030 B( 46-C , 52-H ) :   0.9264 
B( 46-C , 53-H ) :   0.9419 B( 47-C , 48-C ) :   0.8942 B( 47-C , 54-H ) :   0.9328 
B( 47-C , 55-H ) :   0.9272 B( 48-C , 49-C ) :   0.8883 B( 48-C , 56-H ) :   0.9426 
B( 48-C , 57-H ) :   0.9438 B( 49-C , 58-H ) :   0.9481 B( 49-C , 59-H ) :   0.9337 
B( 60-C , 61-C ) :   0.9141 B( 60-C , 64-C ) :   0.9159 B( 60-C , 65-H ) :   0.9319 
B( 60-C , 66-H ) :   0.9388 B( 61-C , 62-C ) :   0.9069 B( 61-C , 67-H ) :   0.9391 
B( 61-C , 68-H ) :   0.9418 B( 62-C , 63-C ) :   0.9099 B( 62-C , 69-H ) :   0.9390 
B( 62-C , 70-H ) :   0.9407 B( 63-C , 64-C ) :   0.9314 B( 63-C , 71-H ) :   0.9378 
B( 63-C , 72-H ) :   0.9324 B( 64-C , 73-H ) :   0.9349 B( 64-C , 74-H ) :   0.9299 
B( 75-C , 76-C ) :   0.8990 B( 75-C , 79-C ) :   0.9098 B( 75-C , 80-H ) :   0.9350 
B( 75-C , 81-H ) :   0.9336 B( 76-C , 77-C ) :   0.9126 B( 76-C , 82-H ) :   0.9387 
B( 76-C , 83-H ) :   0.9431 B( 77-C , 78-C ) :   0.9276 B( 77-C , 84-H ) :   0.9308 
B( 77-C , 85-H ) :   0.9479 B( 78-C , 79-C ) :   0.9127 B( 78-C , 86-H ) :   0.9302 
B( 78-C , 87-H ) :   0.9392 B( 79-C , 88-H ) :   0.9330 B( 79-C , 89-H ) :   0.9427 



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

Total time                : 1778.899 sec
Integral trafo            :   18.362 sec (  1.0%)
FC preparation            :   39.930 sec (  2.2%)
I/O of integrals          :    0.604 sec (  0.0%)
K(i,j) Operators          :  101.527 sec (  5.7%)
T(i,j) pair energies      :    8.901 sec (  0.5%)
V-calculation             :    0.134 sec (  0.0%)
V**(-1/2)                 :    0.953 sec (  0.1%)
Gamma(ia|P)               :   93.206 sec (  5.2%)
Gamma-Trafo               :    6.686 sec (  0.4%)
D(virtual)                :    2.770 sec (  0.2%)
D(internal)               :  264.117 sec ( 14.8%)
W(virtual)                :    5.532 sec (  0.3%)
W(internal)               :  527.002 sec ( 29.6%)
L(virtual)                :   90.185 sec (  5.1%)
L(internal)               :    3.264 sec (  0.2%)
G(D)                      :   26.317 sec (  1.5%)
G(Z)                      :   27.636 sec (  1.6%)
Z-Vector Solution         :   58.974 sec (  3.3%)
3-Index Derivative        :  124.663 sec (  7.0%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   24.983 sec (  1.4%)
Separable Gradient (COSX) :  178.305 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272988643 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03295497  -0.02279334  -0.02520364
  1:  -0.01572822   0.00879493  -0.02103009
  2:   0.01720154  -0.02668019   0.02103366
  3:  -0.02476684  -0.00210952  -0.00027912
  4:   0.01434174   0.03487299   0.00902524
  5:   0.01306512   0.00435134   0.01726020
  6:   0.01199757   0.00751838   0.00503266
  7:   0.00550193  -0.00003189   0.00078737
  8:   0.00530187   0.00268854   0.00522993
  9:  -0.00696069  -0.00265891   0.00555890
 10:   0.00106329   0.00368282   0.00983686
 11:   0.02469215   0.01682916  -0.00163847
 12:   0.00067990  -0.01108116  -0.01776307
 13:  -0.01513662  -0.01746444   0.01094204
 14:   0.00463549   0.00572698  -0.01503485
 15:  -0.02586622  -0.02745062  -0.00859922
 16:  -0.00540658  -0.00314726  -0.01556191
 17:   0.03551515  -0.01182735  -0.00965951
 18:   0.01963127   0.07143496   0.00716695
 19:  -0.01833514  -0.02118416   0.04120462
 20:   0.01445671   0.00753803   0.00703239
 21:  -0.00096276  -0.00964457   0.00026900
 22:   0.01262668  -0.00581097   0.00434411
 23:  -0.00054774   0.00374319   0.00431979
 24:  -0.02510413   0.00908713   0.00085375
 25:  -0.00066400  -0.00070506  -0.00289087
 26:  -0.01157535  -0.02313016  -0.00550010
 27:   0.00351737  -0.01297888  -0.00765740
 28:   0.00839593   0.00800505  -0.01347118
 29:  -0.00554627   0.01594472  -0.00222793
 30:   0.01459442   0.00997367  -0.02992079
 31:  -0.00771294  -0.02266738  -0.01280670
 32:  -0.00277379   0.00120036   0.01652421
 33:  -0.00826470  -0.02651583   0.01066209
 34:  -0.01823472  -0.02230513  -0.03862250
 35:   0.00066770   0.00838768   0.01620300
 36:   0.00807083  -0.00918009  -0.01199057
 37:   0.00792187  -0.00562892   0.01463948
 38:   0.00233631   0.02597449   0.00551631
 39:   0.00925803   0.00460185   0.00618237
 40:  -0.00655927   0.00538158  -0.01141835
 41:  -0.00457939   0.00491730  -0.00251721
 42:  -0.00545152  -0.00131768  -0.00208876
 43:  -0.00328467   0.02809942   0.00679804
 44:   0.01302148  -0.00281024   0.03094468
 45:  -0.03428502   0.01177736   0.00500017
 46:  -0.02528750  -0.03408091   0.00814582
 47:  -0.00764182  -0.01092308   0.01281521
 48:   0.02971868   0.02141845  -0.00880615
 49:   0.08366907  -0.04479683  -0.03430122
 50:  -0.01061069   0.02242852  -0.01443320
 51:   0.03922010   0.00925601  -0.00056911
 52:   0.01862912   0.00904706   0.00826521
 53:   0.00986876  -0.00118231   0.00306064
 54:   0.01191734  -0.02661680  -0.01734601
 55:  -0.02750588   0.00021804  -0.00779855
 56:   0.00106060  -0.00420346   0.00420211
 57:   0.00067749   0.00232886   0.01594617
 58:  -0.06107878   0.05047491   0.02868768
 59:  -0.02963922  -0.00542685  -0.00323880
 60:   0.01341816   0.02009767  -0.01141884
 61:  -0.00153537   0.00632817   0.00137468
 62:   0.00292618   0.00111540   0.01265863
 63:  -0.00226300  -0.01517302   0.03733994
 64:   0.01734171   0.00811114  -0.01444940
 65:  -0.02012065   0.00178654  -0.00371389
 66:   0.00640253  -0.00228329   0.00316844
 67:  -0.00051425  -0.01210612   0.00011750
 68:   0.00312228  -0.01128340  -0.01304832
 69:  -0.00172530   0.00019755   0.00125675
 70:  -0.01047195   0.00493802  -0.00032413
 71:   0.00439106   0.01151559  -0.00261225
 72:  -0.00947467  -0.00404631  -0.01499105
 73:   0.00498285  -0.00335918   0.00161002
 74:  -0.00759905  -0.00558966   0.00153739
 75:  -0.02332641   0.04615125   0.02646352
 76:  -0.00234390   0.04517013  -0.03932303
 77:  -0.02150397  -0.02757331   0.00380605
 78:  -0.04095546  -0.02101882  -0.02310334
 79:  -0.00598220  -0.02788402   0.01908039
 80:  -0.00509285  -0.01760972  -0.01851727
 81:   0.01027236   0.00063924  -0.00309624
 82:   0.00400275  -0.00730299  -0.00551865
 83:   0.01258066   0.00894756   0.00632530
 84:   0.00393520  -0.00494167   0.02504277
 85:   0.02542570  -0.00653140  -0.00222461
 86:   0.01390474   0.01475054   0.01779515
 87:   0.00326631  -0.00643083   0.00581494
 88:   0.01152293  -0.00378214  -0.01790865
 89:   0.01542595   0.00831814   0.00565820

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.288216
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272988643316
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (37.023884, 40.454054 25.747186)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34111      -0.36101       0.40543
Nuclear contribution   :      0.28920       0.34544      -0.50610
                        -----------------------------------------
Total Dipole Moment    :     -0.05191      -0.01557      -0.10067
                        -----------------------------------------
Magnitude (a.u.)       :      0.11433
Magnitude (Debye)      :      0.29062



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003083     0.002578     0.001751 
Rotational constants in MHz :    92.430304    77.295516    52.499258 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.062224    -0.090160     0.032738 
x,y,z [Debye]:    -0.158161    -0.229169     0.083212 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (37.023884, 40.454054 25.747186)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34087      -0.36034       0.40432
Nuclear contribution   :      0.28920       0.34544      -0.50610
                        -----------------------------------------
Total Dipole Moment    :     -0.05167      -0.01490      -0.10178
                        -----------------------------------------
Magnitude (a.u.)       :      0.11511
Magnitude (Debye)      :      0.29260



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003083     0.002578     0.001751 
Rotational constants in MHz :    92.430304    77.295516    52.499258 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.063440    -0.090457     0.032316 
x,y,z [Debye]:    -0.161252    -0.229923     0.082141 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (37.023884, 40.454054 25.747186)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.32752      -0.35211       0.41351
Nuclear contribution   :      0.28920       0.34544      -0.50610
                        -----------------------------------------
Total Dipole Moment    :     -0.03832      -0.00667      -0.09259
                        -----------------------------------------
Magnitude (a.u.)       :      0.10043
Magnitude (Debye)      :      0.25528



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003083     0.002578     0.001751 
Rotational constants in MHz :    92.430304    77.295516    52.499258 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.061811    -0.076318     0.021009 
x,y,z [Debye]:    -0.157111    -0.193985     0.053400 

 

Timings for individual modules:

Sum of individual times         ...     2045.864 sec (=  34.098 min)
GTO integral calculation        ...        5.611 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      257.826 sec (=   4.297 min)  12.6 %
MP2 module                      ...     1782.427 sec (=  29.707 min)  87.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 12 seconds 715 msec
