
                                 *****************
                                 * 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  19.8  18.23  23.36  #1
| 14>   C  20.52  17.62  22.15  #2
| 15>   C  19.51  16.78  21.33  #3
| 16>   C  18.24  16.7  22.15  #4
| 17>   C  18.37  17.65  23.36  #5
| 18>   H  19.75  19.33  23.31  #6
| 19>   H  20.29  17.88  24.26  #7
| 20>   H  21.37  16.99  22.46  #8
| 21>   H  20.91  18.45  21.55  #9
| 22>   H  20.03  15.84  21.02  #10
| 23>   H  19.27  17.24  20.4  #11
| 24>   H  18.12  15.68  22.53  #12
| 25>   H  17.34  16.96  21.61  #13
| 26>   H  18.21  17.08  24.29  #14
| 27>   H  17.64  18.46  23.29  #15
| 28>   C  13.42  20.99  13.77  #16
| 29>   C  14.75  20.33  13.86  #17
| 30>   C  15.26  20.59  15.33  #18
| 31>   C  14.09  21.05  16.15  #19
| 32>   C  12.94  21.35  15.23  #20
| 33>   H  12.69  20.3  13.27  #21
| 34>   H  13.45  21.9  13.16  #22
| 35>   H  15.45  20.75  13.1  #23
| 36>   H  14.61  19.28  13.6  #24
| 37>   H  16.13  21.26  15.4  #25
| 38>   H  15.64  19.66  15.79  #26
| 39>   H  14.39  21.91  16.7  #27
| 40>   H  13.87  20.26  16.86  #28
| 41>   H  12.66  22.41  15.36  #29
| 42>   H  11.98  20.84  15.5  #30
| 43>   C  22.19  22.55  19.09  #31
| 44>   C  21.13  21.52  18.93  #32
| 45>   C  20.97  20.78  20.32  #33
| 46>   C  21.63  21.68  21.34  #34
| 47>   C  22.3  22.85  20.58  #35
| 48>   H  21.96  23.46  18.5  #36
| 49>   H  23.16  22.25  18.73  #37
| 50>   H  21.45  20.78  18.21  #38
| 51>   H  20.15  21.89  18.66  #39
| 52>   H  21.5  19.82  20.31  #40
| 53>   H  19.91  20.66  20.45  #41
| 54>   H  22.27  21.18  22.04  #42
| 55>   H  20.84  22.17  21.96  #43
| 56>   H  23.38  23.02  20.89  #44
| 57>   H  21.79  23.78  20.77  #45
| 58>   C  17.43  19.83  18.76  #46
| 59>   C  16.38  18.68  18.5  #47
| 60>   C  15.21  18.72  19.54  #48
| 61>   C  15.3  20.15  20.06  #49
| 62>   C  16.81  20.69  19.83  #50
| 63>   H  17.78  20.43  17.89  #51
| 64>   H  18.36  19.4  19.26  #52
| 65>   H  16.88  17.71  18.67  #53
| 66>   H  16.04  18.68  17.42  #54
| 67>   H  15.51  17.98  20.26  #55
| 68>   H  14.3  18.48  19.1  #56
| 69>   H  15.24  19.92  21.16  #57
| 70>   H  14.45  20.86  19.73  #58
| 71>   H  17.46  20.68  20.82  #59
| 72>   H  16.65  21.71  19.54  #60
| 73>   C  13.51  23.32  25.04  #61
| 74>   C  14.56  22.32  25.64  #62
| 75>   C  14.89  21.27  24.55  #63
| 76>   C  14.49  21.9  23.18  #64
| 77>   C  13.39  22.92  23.56  #65
| 78>   H  13.92  24.28  25.09  #66
| 79>   H  12.6  23.49  25.61  #67
| 80>   H  14.15  21.78  26.48  #68
| 81>   H  15.51  22.78  26.01  #69
| 82>   H  14.31  20.41  24.66  #70
| 83>   H  16  20.96  24.47  #71
| 84>   H  13.99  21.23  22.51  #72
| 85>   H  15.23  22.51  22.7  #73
| 86>   H  12.37  22.53  23.37  #74
| 87>   H  13.46  23.82  22.91  #75
| 88>   C  12.75  17.06  22.97  #76
| 89>   C  14.27  17.24  23.26  #77
| 90>   C  14.36  17.47  24.79  #78
| 91>   C  12.93  17.56  25.37  #79
| 92>   C  11.93  17.43  24.28  #80
| 93>   H  12.51  15.98  22.73  #81
| 94>   H  12.44  17.58  22.11  #82
| 95>   H  14.59  18.22  22.81  #83
| 96>   H  14.92  16.46  22.85  #84
| 97>   H  14.93  18.44  24.94  #85
| 98>   H  14.79  16.65  25.33  #86
| 99>   H  12.86  18.52  25.84  #87
|100>   H  12.94  16.72  26.05  #88
|101>   H  11.27  18.28  24.16  #89
|102>   H  11.22  16.63  24.45  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.800000   18.230000   23.360000
  C     20.520000   17.620000   22.150000
  C     19.510000   16.780000   21.330000
  C     18.240000   16.700000   22.150000
  C     18.370000   17.650000   23.360000
  H     19.750000   19.330000   23.310000
  H     20.290000   17.880000   24.260000
  H     21.370000   16.990000   22.460000
  H     20.910000   18.450000   21.550000
  H     20.030000   15.840000   21.020000
  H     19.270000   17.240000   20.400000
  H     18.120000   15.680000   22.530000
  H     17.340000   16.960000   21.610000
  H     18.210000   17.080000   24.290000
  H     17.640000   18.460000   23.290000
  C     13.420000   20.990000   13.770000
  C     14.750000   20.330000   13.860000
  C     15.260000   20.590000   15.330000
  C     14.090000   21.050000   16.150000
  C     12.940000   21.350000   15.230000
  H     12.690000   20.300000   13.270000
  H     13.450000   21.900000   13.160000
  H     15.450000   20.750000   13.100000
  H     14.610000   19.280000   13.600000
  H     16.130000   21.260000   15.400000
  H     15.640000   19.660000   15.790000
  H     14.390000   21.910000   16.700000
  H     13.870000   20.260000   16.860000
  H     12.660000   22.410000   15.360000
  H     11.980000   20.840000   15.500000
  C     22.190000   22.550000   19.090000
  C     21.130000   21.520000   18.930000
  C     20.970000   20.780000   20.320000
  C     21.630000   21.680000   21.340000
  C     22.300000   22.850000   20.580000
  H     21.960000   23.460000   18.500000
  H     23.160000   22.250000   18.730000
  H     21.450000   20.780000   18.210000
  H     20.150000   21.890000   18.660000
  H     21.500000   19.820000   20.310000
  H     19.910000   20.660000   20.450000
  H     22.270000   21.180000   22.040000
  H     20.840000   22.170000   21.960000
  H     23.380000   23.020000   20.890000
  H     21.790000   23.780000   20.770000
  C     17.430000   19.830000   18.760000
  C     16.380000   18.680000   18.500000
  C     15.210000   18.720000   19.540000
  C     15.300000   20.150000   20.060000
  C     16.810000   20.690000   19.830000
  H     17.780000   20.430000   17.890000
  H     18.360000   19.400000   19.260000
  H     16.880000   17.710000   18.670000
  H     16.040000   18.680000   17.420000
  H     15.510000   17.980000   20.260000
  H     14.300000   18.480000   19.100000
  H     15.240000   19.920000   21.160000
  H     14.450000   20.860000   19.730000
  H     17.460000   20.680000   20.820000
  H     16.650000   21.710000   19.540000
  C     13.510000   23.320000   25.040000
  C     14.560000   22.320000   25.640000
  C     14.890000   21.270000   24.550000
  C     14.490000   21.900000   23.180000
  C     13.390000   22.920000   23.560000
  H     13.920000   24.280000   25.090000
  H     12.600000   23.490000   25.610000
  H     14.150000   21.780000   26.480000
  H     15.510000   22.780000   26.010000
  H     14.310000   20.410000   24.660000
  H     16.000000   20.960000   24.470000
  H     13.990000   21.230000   22.510000
  H     15.230000   22.510000   22.700000
  H     12.370000   22.530000   23.370000
  H     13.460000   23.820000   22.910000
  C     12.750000   17.060000   22.970000
  C     14.270000   17.240000   23.260000
  C     14.360000   17.470000   24.790000
  C     12.930000   17.560000   25.370000
  C     11.930000   17.430000   24.280000
  H     12.510000   15.980000   22.730000
  H     12.440000   17.580000   22.110000
  H     14.590000   18.220000   22.810000
  H     14.920000   16.460000   22.850000
  H     14.930000   18.440000   24.940000
  H     14.790000   16.650000   25.330000
  H     12.860000   18.520000   25.840000
  H     12.940000   16.720000   26.050000
  H     11.270000   18.280000   24.160000
  H     11.220000   16.630000   24.450000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.416577   34.449707   44.144002
   1 C     6.0000    0    12.011   38.777180   33.296974   41.857434
   2 C     6.0000    0    12.011   36.868557   31.709605   40.307858
   3 C     6.0000    0    12.011   34.468605   31.558426   41.857434
   4 C     6.0000    0    12.011   34.714269   33.353666   44.144002
   5 H     1.0000    0     1.008   37.322091   36.528406   44.049516
   6 H     1.0000    0     1.008   38.342543   33.788303   45.844756
   7 H     1.0000    0     1.008   40.383447   32.106447   42.443249
   8 H     1.0000    0     1.008   39.514173   34.865447   40.723598
   9 H     1.0000    0     1.008   37.851214   29.933262   39.722043
  10 H     1.0000    0     1.008   36.415023   32.578879   38.550413
  11 H     1.0000    0     1.008   34.241838   29.630906   42.575530
  12 H     1.0000    0     1.008   32.767851   32.049755   40.836982
  13 H     1.0000    0     1.008   34.411913   32.276522   45.901448
  14 H     1.0000    0     1.008   33.334769   34.884344   44.011722
  15 C     6.0000    0    12.011   25.360125   39.665352   26.021529
  16 C     6.0000    0    12.011   27.873460   38.418132   26.191604
  17 C     6.0000    0    12.011   28.837221   38.909461   28.969502
  18 C     6.0000    0    12.011   26.626241   39.778735   30.519077
  19 C     6.0000    0    12.011   24.453056   40.345653   28.780529
  20 H     1.0000    0     1.008   23.980625   38.361441   25.076666
  21 H     1.0000    0     1.008   25.416817   41.385002   24.868796
  22 H     1.0000    0     1.008   29.196269   39.211817   24.755412
  23 H     1.0000    0     1.008   27.608899   36.433920   25.700275
  24 H     1.0000    0     1.008   30.481283   40.175578   29.101782
  25 H     1.0000    0     1.008   29.555317   37.152016   29.838776
  26 H     1.0000    0     1.008   27.193159   41.403900   31.558426
  27 H     1.0000    0     1.008   26.210501   38.285851   31.860783
  28 H     1.0000    0     1.008   23.923933   42.348763   29.026193
  29 H     1.0000    0     1.008   22.638919   39.381893   29.290755
  30 C     6.0000    0    12.011   41.933023   42.613324   36.074872
  31 C     6.0000    0    12.011   39.929913   40.666906   35.772516
  32 C     6.0000    0    12.011   39.627557   39.268509   38.399235
  33 C     6.0000    0    12.011   40.874776   40.969263   40.326756
  34 C     6.0000    0    12.011   42.140893   43.180242   38.890564
  35 H     1.0000    0     1.008   41.498386   44.332975   34.959933
  36 H     1.0000    0     1.008   43.766057   42.046406   35.394570
  37 H     1.0000    0     1.008   40.534626   39.268509   34.411913
  38 H     1.0000    0     1.008   38.077982   41.366105   35.262290
  39 H     1.0000    0     1.008   40.629112   37.454372   38.380338
  40 H     1.0000    0     1.008   37.624447   39.041742   38.644899
  41 H     1.0000    0     1.008   42.084201   40.024400   41.649564
  42 H     1.0000    0     1.008   39.381893   41.895228   41.498386
  43 H     1.0000    0     1.008   44.181797   43.501496   39.476379
  44 H     1.0000    0     1.008   41.177132   44.937687   39.249612
  45 C     6.0000    0    12.011   32.937927   37.473269   35.451262
  46 C     6.0000    0    12.011   30.953714   35.300084   34.959933
  47 C     6.0000    0    12.011   28.742734   35.375673   36.925249
  48 C     6.0000    0    12.011   28.912810   38.077982   37.907906
  49 C     6.0000    0    12.011   31.766296   39.098434   37.473269
  50 H     1.0000    0     1.008   33.599331   38.607105   33.807201
  51 H     1.0000    0     1.008   34.695372   36.660687   36.396125
  52 H     1.0000    0     1.008   31.898577   33.467050   35.281187
  53 H     1.0000    0     1.008   30.311207   35.300084   32.919029
  54 H     1.0000    0     1.008   29.309652   33.977276   38.285851
  55 H     1.0000    0     1.008   27.023084   34.922139   36.093769
  56 H     1.0000    0     1.008   28.799426   37.643345   39.986605
  57 H     1.0000    0     1.008   27.306543   39.419687   37.284297
  58 H     1.0000    0     1.008   32.994618   39.079536   39.344098
  59 H     1.0000    0     1.008   31.463940   41.025954   36.925249
  60 C     6.0000    0    12.011   25.530200   44.068413   47.318742
  61 C     6.0000    0    12.011   27.514413   42.178687   48.452578
  62 C     6.0000    0    12.011   28.138022   40.194475   46.392777
  63 C     6.0000    0    12.011   27.382132   41.385002   43.803852
  64 C     6.0000    0    12.011   25.303433   43.312523   44.521948
  65 H     1.0000    0     1.008   26.304988   45.882551   47.413229
  66 H     1.0000    0     1.008   23.810549   44.389667   48.395886
  67 H     1.0000    0     1.008   26.739625   41.158235   50.039948
  68 H     1.0000    0     1.008   29.309652   43.047961   49.151777
  69 H     1.0000    0     1.008   27.041981   38.569310   46.600646
  70 H     1.0000    0     1.008   30.235618   39.608660   46.241598
  71 H     1.0000    0     1.008   26.437269   40.118886   42.537735
  72 H     1.0000    0     1.008   28.780529   42.537735   42.896783
  73 H     1.0000    0     1.008   23.375912   42.575530   44.162900
  74 H     1.0000    0     1.008   25.435714   45.013277   43.293626
  75 C     6.0000    0    12.011   24.094008   32.238728   43.407009
  76 C     6.0000    0    12.011   26.966392   32.578879   43.955030
  77 C     6.0000    0    12.011   27.136467   33.013516   46.846311
  78 C     6.0000    0    12.011   24.434159   33.183591   47.942352
  79 C     6.0000    0    12.011   22.544433   32.937927   45.882551
  80 H     1.0000    0     1.008   23.640474   30.197824   42.953475
  81 H     1.0000    0     1.008   23.508193   33.221385   41.781845
  82 H     1.0000    0     1.008   27.571104   34.430810   43.104653
  83 H     1.0000    0     1.008   28.194714   31.104892   43.180242
  84 H     1.0000    0     1.008   28.213611   34.846550   47.129770
  85 H     1.0000    0     1.008   27.949050   31.463940   47.866763
  86 H     1.0000    0     1.008   24.301878   34.997728   48.830523
  87 H     1.0000    0     1.008   24.453056   31.596221   49.227366
  88 H     1.0000    0     1.008   21.297214   34.544194   45.655783
  89 H     1.0000    0     1.008   21.202727   31.426146   46.203804

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.534470592745     0.00000000     0.00000000
 C      2   1   0     1.548579994705   109.09612960     0.00000000
 C      3   2   1     1.513836186646   106.79805434   351.32986058
 C      1   2   3     1.543146136955   106.58270470     5.40954058
 H      1   2   3     1.102270384252   112.47172158   245.46061291
 H      1   2   3     1.082866566111   108.33493063   120.62803479
 H      2   1   3     1.102497165529   111.54265833   238.29790575
 H      2   1   3     1.095901455424   107.31520001   119.94961164
 H      3   2   1     1.118078709215   107.42880297   221.70714574
 H      3   2   1     1.064941312937   112.03068212   109.22594089
 H      4   3   2     1.095079905760   109.21516004   250.76254731
 H      4   3   2     1.081295519273   114.52257592   129.74863816
 H      5   1   2     1.102451813006   109.19705809   118.64643885
 H      5   1   2     1.092657311329   109.90635545   239.26946458
 C     11   3   2     9.604264677736   155.33619566   237.09817188
 C     16  11   3     1.487481092317    40.56839316   205.80287715
 C     17  16  11     1.577529714459   105.80208027   335.39809425
 C     18  17  16     1.500966355386   107.91360870    15.16999162
 C     19  18  17     1.502963738751   108.85639080   349.12327743
 H     16  11   3     1.122051692214   117.63179503   294.16352088
 H     16  11   3     1.095947079014   133.76956173   134.15376413
 H     17  16  11     1.115347479488   110.66178063   214.22114810
 H     17  16  11     1.090733698022   107.33423160    98.63334372
 H     18  17  16     1.100318135813   114.53562226   248.02409216
 H     18  17  16     1.104943437466   111.12453682   132.64086008
 H     19  18  17     1.064001879698   108.07886844   227.54322011
 H     19  18  17     1.084711943329   107.00680474   111.55981832
 H     20  19  18     1.104038042823   108.27756795   239.58610550
 H     20  19  18     1.120089282156   114.66779348   127.65383850
 C      9   2   1     4.949747468306   172.51387829   333.31534106
 C     31   9   2     1.486640507991    45.18735049   282.98439973
 C     32  31   9     1.582813949901   107.54638549    19.55983362
 C     33  32  31     1.511952380202   105.66556939    17.05652765
 C     31   9   2     1.523876635427    72.28933065    61.65920846
 H     31   9   2     1.108647825055   152.96731102   317.92962393
 H     31   9   2     1.077265055592    99.68672945   168.07611494
 H     32  31   9     1.080925529350   109.56771427   263.42135082
 H     32  31   9     1.081757828721   115.83830699   138.77952041
 H     33  32  31     1.096631205100   110.63478199   259.88872721
 H     33  32  31     1.074662737793   104.95993893   138.49093966
 H     34  33  32     1.072194012294   115.05035119   225.01027068
 H     34  33  32     1.117407714310   109.07043258   106.96252729
 H     35  31   9     1.136397817668   111.39402640   112.89532591
 H     35  31   9     1.077543502602   107.94793526   228.65826944
 C     41  33  32     3.113743727412   138.56531870    43.33327934
 C     46  41  33     1.578797010385   144.41445075   106.24113736
 C     47  46  41     1.565918260957   111.64980507    82.32683066
 C     48  47  46     1.524270317234   101.91262899    19.93264988
 C     46  41  33     1.506286825276    77.88314715   205.18022081
 H     46  41  33     1.113283432015    91.72418506   317.45935413
 H     46  41  33     1.140087715924    38.07574256    73.00887268
 H     47  46  41     1.104445562262   108.25822533   327.25389118
 H     47  46  41     1.132254388377   110.90326655   210.84756689
 H     48  47  46     1.075174404457   102.63230470   262.09098707
 H     48  47  46     1.038893642295   111.54798891   142.41478301
 H     49  48  47     1.125388821697    97.96502139   227.45893623
 H     49  48  47     1.155638351735   115.81944342   108.92721097
 H     50  46  41     1.184356365289   111.28851896   333.08799057
 H     50  46  41     1.072427153703   114.35242177    96.35690540
 C     57  49  48     5.441259045478   125.88995196   204.60686970
 C     61  57  49     1.569235482648    70.22747857   209.02937040
 C     62  61  57     1.549031955771   107.78557047   353.17523624
 C     63  62  61     1.560064101247   106.83291485    20.60091880
 C     61  57  49     1.537790622939    34.51317512    29.29125296
 H     61  57  49     1.045083728703   118.90552756   308.88868240
 H     61  57  49     1.087152243248   137.53661279    99.75575632
 H     62  61  57     1.079490620617   111.23327198   236.38768247
 H     62  61  57     1.118481112938   115.64055797   115.79777451
 H     63  62  61     1.043120319043   111.48085162   264.70277297
 H     63  62  61     1.155248890932   115.80520478   139.76861251
 H     64  63  62     1.071354283139   114.60135898   222.26990161
 H     64  63  62     1.072427153703   116.47652468    86.47247211
 H     65  61  57     1.108422302194   109.16582474   114.39081079
 H     65  61  57     1.112384825499   110.30452434   228.10960906
 C     55  48  47     3.975940140394   114.96124757   189.24939715
 C     76  55  48     1.557851084026    54.74878423   220.74025729
 C     77  76  55     1.549806439527   104.92669263   161.18398744
 C     78  77  76     1.545768417325   108.98622264   354.74984124
 C     79  78  77     1.484924240492   110.02774577   358.69789542
 H     76  55  48     1.132077735847   102.90959670   114.12588308
 H     76  55  48     1.051712888577    62.15069824    15.35087751
 H     77  76  55     1.124855546281   107.68371215    50.35355485
 H     77  76  55     1.094988584415   115.28887349   290.27823175
 H     78  77  76     1.135033039167   106.64591894   234.35151720
 H     78  77  76     1.071867529128   114.02395001   109.31704837
 H     79  78  77     1.071167587262   106.09743452   238.68723776
 H     79  78  77     1.080786750474   100.50170715   118.73763789
 H     80  79  78     1.082820391385   115.03025686   240.19821011
 H     80  79  78     1.083051245325   113.01188365   124.39224446

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.899729180844     0.00000000     0.00000000
 C      2   1   0     2.926392086461   109.09612960     0.00000000
 C      3   2   1     2.860735804381   106.79805434   351.32986058
 C      1   2   3     2.916123583464   106.58270470     5.40954058
 H      1   2   3     2.082989151769   112.47172158   245.46061291
 H      1   2   3     2.046321249529   108.33493063   120.62803479
 H      2   1   3     2.083417706275   111.54265833   238.29790575
 H      2   1   3     2.070953620517   107.31520001   119.94961164
 H      3   2   1     2.112862556585   107.42880297   221.70714574
 H      3   2   1     2.012447430149   112.03068212   109.22594089
 H      4   3   2     2.069401116647   109.21516004   250.76254731
 H      4   3   2     2.043352401262   114.52257592   129.74863816
 H      5   1   2     2.083332002426   109.19705809   118.64643885
 H      5   1   2     2.064823076638   109.90635545   239.26946458
 C     11   3   2    18.149429958614   155.33619566   237.09817188
 C     16  11   3     2.810931893865    40.56839316   205.80287715
 C     17  16  11     2.981099128450   105.80208027   335.39809425
 C     18  17  16     2.836415347909   107.91360870    15.16999162
 C     19  18  17     2.840189855454   108.85639080   349.12327743
 H     16  11   3     2.120370406387   117.63179503   294.16352088
 H     16  11   3     2.071039836608   133.76956173   134.15376413
 H     17  16  11     2.107701280391   110.66178063   214.22114810
 H     17  16  11     2.061187974300   107.33423160    98.63334372
 H     18  17  16     2.079299936874   114.53562226   248.02409216
 H     18  17  16     2.088040490285   111.12453682   132.64086008
 H     19  18  17     2.010672158606   108.07886844   227.54322011
 H     19  18  17     2.049808507085   107.00680474   111.55981832
 H     20  19  18     2.086329542366   108.27756795   239.58610550
 H     20  19  18     2.116661988815   114.66779348   127.65383850
 C      9   2   1     9.353667147168   172.51387829   333.31534106
 C     31   9   2     2.809343419697    45.18735049   282.98439973
 C     32  31   9     2.991084886262   107.54638549    19.55983362
 C     33  32  31     2.857175926113   105.66556939    17.05652765
 C     31   9   2     2.879709502838    72.28933065    61.65920846
 H     31   9   2     2.095040768322   152.96731102   317.92962393
 H     31   9   2     2.035735928713    99.68672945   168.07611494
 H     32  31   9     2.042653221635   109.56771427   263.42135082
 H     32  31   9     2.044226039509   115.83830699   138.77952041
 H     33  32  31     2.072332647552   110.63478199   259.88872721
 H     33  32  31     2.030818260758   104.95993893   138.49093966
 H     34  33  32     2.026153045667   115.05035119   225.01027068
 H     34  33  32     2.111594559977   109.07043258   106.96252729
 H     35  31   9     2.147480654578   111.39402640   112.89532591
 H     35  31   9     2.036262117304   107.94793526   228.65826944
 C     41  33  32     5.884122896025   138.56531870    43.33327934
 C     46  41  33     2.983493970681   144.41445075   106.24113736
 C     47  46  41     2.959156661316   111.64980507    82.32683066
 C     48  47  46     2.880453453637   101.91262899    19.93264988
 C     46  41  33     2.846469578905    77.88314715   205.18022081
 H     46  41  33     2.103800795941    91.72418506   317.45935413
 H     46  41  33     2.154453551744    38.07574256    73.00887268
 H     47  46  41     2.087099642500   108.25822533   327.25389118
 H     47  46  41     2.139650707964   110.90326655   210.84756689
 H     48  47  46     2.031785170626   102.63230470   262.09098707
 H     48  47  46     1.963224466209   111.54798891   142.41478301
 H     49  48  47     2.126676667183    97.96502139   227.45893623
 H     49  48  47     2.183839994635   115.81944342   108.92721097
 H     50  46  41     2.238109175362   111.28851896   333.08799057
 H     50  46  41     2.026593619080   114.35242177    96.35690540
 C     57  49  48    10.282489419676   125.88995196   204.60686970
 C     61  57  49     2.965425301836    70.22747857   209.02937040
 C     62  61  57     2.927246169100   107.78557047   353.17523624
 C     63  62  61     2.948093902719   106.83291485    20.60091880
 C     61  57  49     2.906003128667    34.51317512    29.29125296
 H     61  57  49     1.974922034266   118.90552756   308.88868240
 H     61  57  49     2.054420005618   137.53661279    99.75575632
 H     62  61  57     2.039941637103   111.23327198   236.38768247
 H     62  61  57     2.113622989417   115.64055797   115.79777451
 H     63  62  61     1.971211727719   111.48085162   264.70277297
 H     63  62  61     2.183104020378   115.80520478   139.76861251
 H     64  63  62     2.024566187536   114.60135898   222.26990161
 H     64  63  62     2.026593619080   116.47652468    86.47247211
 H     65  61  57     2.094614591876   109.16582474   114.39081079
 H     65  61  57     2.102102675723   110.30452434   228.10960906
 C     55  48  47     7.513437990210   114.96124757   189.24939715
 C     76  55  48     2.943911906241    54.74878423   220.74025729
 C     77  76  55     2.928709731294   104.92669263   161.18398744
 C     78  77  76     2.921078975209   108.98622264   354.74984124
 C     79  78  77     2.806100144150   110.02774577   358.69789542
 H     76  55  48     2.139316883060   102.90959670   114.12588308
 H     76  55  48     1.987449330927    62.15069824    15.35087751
 H     77  76  55     2.125668922694   107.68371215    50.35355485
 H     77  76  55     2.069228544315   115.28887349   290.27823175
 H     78  77  76     2.144901596977   106.64591894   234.35151720
 H     78  77  76     2.025536081896   114.02395001   109.31704837
 H     79  78  77     2.024213383458   106.09743452   238.68723776
 H     79  78  77     2.042390967566   100.50170715   118.73763789
 H     80  79  78     2.046233991944   115.03025686   240.19821011
 H     80  79  78     2.046670242667   113.01188365   124.39224446

---------------------
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             ...     83220
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150341
          la=0 lb=0:  29045 shell pairs
          la=1 lb=0:  26246 shell pairs
          la=1 lb=1:   6040 shell pairs
          la=2 lb=0:   9578 shell pairs
          la=2 lb=1:   4360 shell pairs
          la=2 lb=2:    807 shell pairs
          la=3 lb=0:   4387 shell pairs
          la=3 lb=1:   1928 shell pairs
          la=3 lb=2:    682 shell pairs
          la=3 lb=3:    147 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2966.089832162769 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.0 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            ....   2966.0898321628 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                        ... 6.720e-05
Time for diagonalization                   ...    0.262 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.246 sec
Total time needed                          ...    0.519 sec

Time for model grid setup =    1.020 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 (   0.1 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                  ...    46814
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95230
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205150
Total number of batches                      ...     3257
Average number of points per batch           ...       62
Average number of grid points per atom       ...     2279
UseSFitting                                  ... on

Time for X-Grid setup             =    4.810 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4328238163   0.000000000000 0.03441559  0.00042484  0.2194269 0.7000
  1  -1170.0706414719  -0.637817655611 0.02679774  0.00034074  0.1633159 0.7000
                               ***Turning on DIIS***
  2  -1170.4467925365  -0.376151064635 0.01914180  0.00022725  0.1210331 0.7000
  3  -1174.7909100257  -4.344117489242 0.04604509  0.00049312  0.0890999 0.0000
  4  -1170.9984143992   3.792495626589 0.00541428  0.00009055  0.0086949 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  -1171.24493449  -0.2465200909  0.000956  0.000956  0.002291  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21649336   0.0284411296  0.000322  0.000394  0.002547  0.000037
  7  -1171.21662415  -0.0001307851  0.000133  0.000281  0.000911  0.000014
  8  -1171.21664435  -0.0000202038  0.000047  0.000046  0.000293  0.000004
  9  -1171.21664559  -0.0000012386  0.000012  0.000012  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.472648546 Eh
New exchange energy                            =   -177.472748988 Eh
Exchange energy change after final integration =     -0.000100441 Eh
Total energy after final integration           =  -1171.216745977 Eh
Final COS-X integration done in                =    42.845 sec

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

Total Energy       :        -1171.21674598 Eh          -31870.42792 eV

Components:
Nuclear Repulsion  :         2966.08983216 Eh           80711.40762 eV
Electronic Energy  :        -4137.30657814 Eh         -112581.83554 eV
One Electron Energy:        -7485.12936183 Eh         -203680.72486 eV
Two Electron Energy:         3347.82278369 Eh           91098.88932 eV
Max COSX asymmetry :            0.00000580 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.56744864 Eh          -63717.28960 eV
Kinetic Energy     :         1170.35070266 Eh           31846.86168 eV
Virial Ratio       :            2.00073999


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

  Last Energy change         ...    5.2096e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0455e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2263e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3762e-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     -11.223632      -305.4106 
   1   2.0000     -11.223050      -305.3947 
   2   2.0000     -11.220419      -305.3231 
   3   2.0000     -11.216839      -305.2257 
   4   2.0000     -11.215775      -305.1967 
   5   2.0000     -11.215613      -305.1923 
   6   2.0000     -11.215097      -305.1783 
   7   2.0000     -11.214217      -305.1543 
   8   2.0000     -11.212849      -305.1171 
   9   2.0000     -11.212644      -305.1115 
  10   2.0000     -11.211933      -305.0922 
  11   2.0000     -11.210300      -305.0478 
  12   2.0000     -11.210016      -305.0401 
  13   2.0000     -11.209567      -305.0278 
  14   2.0000     -11.207933      -304.9834 
  15   2.0000     -11.207635      -304.9753 
  16   2.0000     -11.207339      -304.9672 
  17   2.0000     -11.207149      -304.9620 
  18   2.0000     -11.206935      -304.9562 
  19   2.0000     -11.206259      -304.9378 
  20   2.0000     -11.205646      -304.9211 
  21   2.0000     -11.205499      -304.9171 
  22   2.0000     -11.205414      -304.9148 
  23   2.0000     -11.205393      -304.9142 
  24   2.0000     -11.204869      -304.9000 
  25   2.0000     -11.204409      -304.8875 
  26   2.0000     -11.204393      -304.8870 
  27   2.0000     -11.203255      -304.8561 
  28   2.0000     -11.200767      -304.7884 
  29   2.0000     -11.199976      -304.7668 
  30   2.0000      -1.112725       -30.2788 
  31   2.0000      -1.112306       -30.2674 
  32   2.0000      -1.105730       -30.0885 
  33   2.0000      -1.104547       -30.0563 
  34   2.0000      -1.102050       -29.9883 
  35   2.0000      -1.099071       -29.9072 
  36   2.0000      -0.976365       -26.5683 
  37   2.0000      -0.971378       -26.4325 
  38   2.0000      -0.968589       -26.3566 
  39   2.0000      -0.964028       -26.2325 
  40   2.0000      -0.961831       -26.1727 
  41   2.0000      -0.959790       -26.1172 
  42   2.0000      -0.956397       -26.0249 
  43   2.0000      -0.956068       -26.0159 
  44   2.0000      -0.954152       -25.9638 
  45   2.0000      -0.953023       -25.9331 
  46   2.0000      -0.948233       -25.8027 
  47   2.0000      -0.934898       -25.4399 
  48   2.0000      -0.778226       -21.1766 
  49   2.0000      -0.777368       -21.1533 
  50   2.0000      -0.772701       -21.0263 
  51   2.0000      -0.769871       -20.9493 
  52   2.0000      -0.767791       -20.8927 
  53   2.0000      -0.767417       -20.8825 
  54   2.0000      -0.767166       -20.8756 
  55   2.0000      -0.766099       -20.8466 
  56   2.0000      -0.763933       -20.7877 
  57   2.0000      -0.759768       -20.6743 
  58   2.0000      -0.756986       -20.5986 
  59   2.0000      -0.756636       -20.5891 
  60   2.0000      -0.661159       -17.9910 
  61   2.0000      -0.660030       -17.9603 
  62   2.0000      -0.656500       -17.8643 
  63   2.0000      -0.654880       -17.8202 
  64   2.0000      -0.651209       -17.7203 
  65   2.0000      -0.649058       -17.6618 
  66   2.0000      -0.641318       -17.4511 
  67   2.0000      -0.640224       -17.4214 
  68   2.0000      -0.635985       -17.3060 
  69   2.0000      -0.632645       -17.2151 
  70   2.0000      -0.630767       -17.1640 
  71   2.0000      -0.622341       -16.9347 
  72   2.0000      -0.584827       -15.9140 
  73   2.0000      -0.580311       -15.7911 
  74   2.0000      -0.578749       -15.7486 
  75   2.0000      -0.575760       -15.6672 
  76   2.0000      -0.574364       -15.6292 
  77   2.0000      -0.572028       -15.5657 
  78   2.0000      -0.571421       -15.5492 
  79   2.0000      -0.571251       -15.5445 
  80   2.0000      -0.567073       -15.4309 
  81   2.0000      -0.562734       -15.3128 
  82   2.0000      -0.561005       -15.2657 
  83   2.0000      -0.550370       -14.9763 
  84   2.0000      -0.492835       -13.4107 
  85   2.0000      -0.489108       -13.3093 
  86   2.0000      -0.485168       -13.2021 
  87   2.0000      -0.484866       -13.1939 
  88   2.0000      -0.483566       -13.1585 
  89   2.0000      -0.481274       -13.0961 
  90   2.0000      -0.480996       -13.0886 
  91   2.0000      -0.474796       -12.9198 
  92   2.0000      -0.474008       -12.8984 
  93   2.0000      -0.471344       -12.8259 
  94   2.0000      -0.470702       -12.8085 
  95   2.0000      -0.468642       -12.7524 
  96   2.0000      -0.468266       -12.7422 
  97   2.0000      -0.467236       -12.7141 
  98   2.0000      -0.462751       -12.5921 
  99   2.0000      -0.461288       -12.5523 
 100   2.0000      -0.460548       -12.5322 
 101   2.0000      -0.459007       -12.4902 
 102   2.0000      -0.458770       -12.4838 
 103   2.0000      -0.457411       -12.4468 
 104   2.0000      -0.456675       -12.4268 
 105   2.0000      -0.453820       -12.3491 
 106   2.0000      -0.453034       -12.3277 
 107   2.0000      -0.449574       -12.2335 
 108   2.0000      -0.446771       -12.1573 
 109   2.0000      -0.446509       -12.1501 
 110   2.0000      -0.444802       -12.1037 
 111   2.0000      -0.444305       -12.0901 
 112   2.0000      -0.442678       -12.0459 
 113   2.0000      -0.439525       -11.9601 
 114   2.0000      -0.437255       -11.8983 
 115   2.0000      -0.435354       -11.8466 
 116   2.0000      -0.433847       -11.8056 
 117   2.0000      -0.432777       -11.7765 
 118   2.0000      -0.431040       -11.7292 
 119   2.0000      -0.415132       -11.2963 
 120   0.0000       0.104021         2.8306 
 121   0.0000       0.118634         3.2282 
 122   0.0000       0.124266         3.3815 
 123   0.0000       0.131530         3.5791 
 124   0.0000       0.137451         3.7402 
 125   0.0000       0.145301         3.9538 
 126   0.0000       0.147465         4.0127 
 127   0.0000       0.150416         4.0930 
 128   0.0000       0.153937         4.1888 
 129   0.0000       0.161620         4.3979 
 130   0.0000       0.163003         4.4355 
 131   0.0000       0.165235         4.4963 
 132   0.0000       0.168215         4.5774 
 133   0.0000       0.170222         4.6320 
 134   0.0000       0.172079         4.6825 
 135   0.0000       0.175644         4.7795 
 136   0.0000       0.179409         4.8820 
 137   0.0000       0.182288         4.9603 
 138   0.0000       0.183422         4.9912 
 139   0.0000       0.185983         5.0609 
 140   0.0000       0.189676         5.1613 
 141   0.0000       0.192208         5.2302 
 142   0.0000       0.194975         5.3055 
 143   0.0000       0.196617         5.3502 
 144   0.0000       0.198424         5.3994 
 145   0.0000       0.199965         5.4413 
 146   0.0000       0.203481         5.5370 
 147   0.0000       0.206598         5.6218 
 148   0.0000       0.208929         5.6853 
 149   0.0000       0.209448         5.6994 
 150   0.0000       0.211309         5.7500 
 151   0.0000       0.216821         5.9000 
 152   0.0000       0.221315         6.0223 
 153   0.0000       0.222831         6.0635 
 154   0.0000       0.225607         6.1391 
 155   0.0000       0.231687         6.3045 
 156   0.0000       0.232312         6.3215 
 157   0.0000       0.239039         6.5046 
 158   0.0000       0.242886         6.6093 
 159   0.0000       0.243554         6.6274 
 160   0.0000       0.249158         6.7799 
 161   0.0000       0.251872         6.8538 
 162   0.0000       0.255293         6.9469 
 163   0.0000       0.260696         7.0939 
 164   0.0000       0.262920         7.1544 
 165   0.0000       0.265522         7.2252 
 166   0.0000       0.269043         7.3210 
 167   0.0000       0.271521         7.3884 
 168   0.0000       0.273694         7.4476 
 169   0.0000       0.275954         7.5091 
 170   0.0000       0.276394         7.5211 
 171   0.0000       0.277942         7.5632 
 172   0.0000       0.282355         7.6833 
 173   0.0000       0.283727         7.7206 
 174   0.0000       0.284066         7.7298 
 175   0.0000       0.286946         7.8082 
 176   0.0000       0.290101         7.8941 
 177   0.0000       0.291749         7.9389 
 178   0.0000       0.293668         7.9911 
 179   0.0000       0.294971         8.0266 
 180   0.0000       0.297734         8.1018 
 181   0.0000       0.301158         8.1949 
 182   0.0000       0.302724         8.2376 
 183   0.0000       0.304190         8.2774 
 184   0.0000       0.306774         8.3477 
 185   0.0000       0.310365         8.4455 
 186   0.0000       0.313928         8.5424 
 187   0.0000       0.315894         8.5959 
 188   0.0000       0.317141         8.6299 
 189   0.0000       0.317306         8.6343 
 190   0.0000       0.321595         8.7511 
 191   0.0000       0.324223         8.8226 
 192   0.0000       0.328389         8.9359 
 193   0.0000       0.330200         8.9852 
 194   0.0000       0.334909         9.1133 
 195   0.0000       0.336350         9.1525 
 196   0.0000       0.339712         9.2440 
 197   0.0000       0.343563         9.3488 
 198   0.0000       0.345036         9.3889 
 199   0.0000       0.346604         9.4316 
 200   0.0000       0.353143         9.6095 
 201   0.0000       0.354773         9.6539 
 202   0.0000       0.356310         9.6957 
 203   0.0000       0.360467         9.8088 
 204   0.0000       0.365056         9.9337 
 205   0.0000       0.370003        10.0683 
 206   0.0000       0.373446        10.1620 
 207   0.0000       0.375494        10.2177 
 208   0.0000       0.376202        10.2370 
 209   0.0000       0.382211        10.4005 
 210   0.0000       0.384312        10.4576 
 211   0.0000       0.387996        10.5579 
 212   0.0000       0.391740        10.6598 
 213   0.0000       0.394682        10.7398 
 214   0.0000       0.396067        10.7775 
 215   0.0000       0.401238        10.9182 
 216   0.0000       0.401529        10.9262 
 217   0.0000       0.404873        11.0171 
 218   0.0000       0.408887        11.1264 
 219   0.0000       0.411665        11.2020 
 220   0.0000       0.414540        11.2802 
 221   0.0000       0.418394        11.3851 
 222   0.0000       0.421891        11.4802 
 223   0.0000       0.424246        11.5443 
 224   0.0000       0.426442        11.6041 
 225   0.0000       0.431153        11.7323 
 226   0.0000       0.435035        11.8379 
 227   0.0000       0.438469        11.9314 
 228   0.0000       0.439037        11.9468 
 229   0.0000       0.448081        12.1929 
 230   0.0000       0.451508        12.2862 
 231   0.0000       0.455426        12.3928 
 232   0.0000       0.458960        12.4889 
 233   0.0000       0.459762        12.5108 
 234   0.0000       0.468259        12.7420 
 235   0.0000       0.470865        12.8129 
 236   0.0000       0.474215        12.9040 
 237   0.0000       0.477300        12.9880 
 238   0.0000       0.484800        13.1921 
 239   0.0000       0.488206        13.2848 
 240   0.0000       0.492250        13.3948 
 241   0.0000       0.496541        13.5116 
 242   0.0000       0.498430        13.5630 
 243   0.0000       0.500630        13.6228 
 244   0.0000       0.501700        13.6519 
 245   0.0000       0.506635        13.7863 
 246   0.0000       0.510957        13.9039 
 247   0.0000       0.516030        14.0419 
 248   0.0000       0.519246        14.1294 
 249   0.0000       0.520949        14.1757 
 250   0.0000       0.521806        14.1991 
 251   0.0000       0.525253        14.2929 
 252   0.0000       0.526141        14.3170 
 253   0.0000       0.528837        14.3904 
 254   0.0000       0.532076        14.4785 
 255   0.0000       0.533841        14.5265 
 256   0.0000       0.535538        14.5727 
 257   0.0000       0.538301        14.6479 
 258   0.0000       0.541671        14.7396 
 259   0.0000       0.542208        14.7542 
 260   0.0000       0.547779        14.9058 
 261   0.0000       0.549911        14.9638 
 262   0.0000       0.554385        15.0856 
 263   0.0000       0.556814        15.1517 
 264   0.0000       0.559372        15.2213 
 265   0.0000       0.561443        15.2776 
 266   0.0000       0.562737        15.3128 
 267   0.0000       0.564992        15.3742 
 268   0.0000       0.569633        15.5005 
 269   0.0000       0.571171        15.5423 
 270   0.0000       0.576037        15.6748 
 271   0.0000       0.576359        15.6835 
 272   0.0000       0.581192        15.8150 
 273   0.0000       0.582152        15.8412 
 274   0.0000       0.586539        15.9605 
 275   0.0000       0.586915        15.9708 
 276   0.0000       0.589481        16.0406 
 277   0.0000       0.593830        16.1589 
 278   0.0000       0.594415        16.1749 
 279   0.0000       0.594871        16.1873 
 280   0.0000       0.597663        16.2632 
 281   0.0000       0.600513        16.3408 
 282   0.0000       0.601604        16.3705 
 283   0.0000       0.603217        16.4144 
 284   0.0000       0.605703        16.4820 
 285   0.0000       0.606067        16.4919 
 286   0.0000       0.609740        16.5919 
 287   0.0000       0.611166        16.6307 
 288   0.0000       0.614127        16.7112 
 289   0.0000       0.615333        16.7441 
 290   0.0000       0.617338        16.7986 
 291   0.0000       0.620112        16.8741 
 292   0.0000       0.621172        16.9030 
 293   0.0000       0.622457        16.9379 
 294   0.0000       0.624372        16.9900 
 295   0.0000       0.625781        17.0284 
 296   0.0000       0.627545        17.0764 
 297   0.0000       0.628994        17.1158 
 298   0.0000       0.632832        17.2202 
 299   0.0000       0.633733        17.2448 
 300   0.0000       0.634789        17.2735 
 301   0.0000       0.638804        17.3827 
 302   0.0000       0.641840        17.4654 
 303   0.0000       0.643104        17.4997 
 304   0.0000       0.644268        17.5314 
 305   0.0000       0.647740        17.6259 
 306   0.0000       0.649514        17.6742 
 307   0.0000       0.653216        17.7749 
 308   0.0000       0.656635        17.8679 
 309   0.0000       0.658799        17.9268 
 310   0.0000       0.661205        17.9923 
 311   0.0000       0.664125        18.0718 
 312   0.0000       0.665210        18.1013 
 313   0.0000       0.669958        18.2305 
 314   0.0000       0.671498        18.2724 
 315   0.0000       0.674641        18.3579 
 316   0.0000       0.676817        18.4171 
 317   0.0000       0.679521        18.4907 
 318   0.0000       0.684125        18.6160 
 319   0.0000       0.687875        18.7180 
 320   0.0000       0.687937        18.7197 
 321   0.0000       0.689411        18.7598 
 322   0.0000       0.691268        18.8104 
 323   0.0000       0.692949        18.8561 
 324   0.0000       0.696730        18.9590 
 325   0.0000       0.701878        19.0991 
 326   0.0000       0.703482        19.1427 
 327   0.0000       0.705294        19.1920 
 328   0.0000       0.707791        19.2600 
 329   0.0000       0.711079        19.3494 
 330   0.0000       0.712657        19.3924 
 331   0.0000       0.716613        19.5000 
 332   0.0000       0.719146        19.5690 
 333   0.0000       0.723800        19.6956 
 334   0.0000       0.724600        19.7174 
 335   0.0000       0.727667        19.8008 
 336   0.0000       0.729197        19.8425 
 337   0.0000       0.733632        19.9632 
 338   0.0000       0.735008        20.0006 
 339   0.0000       0.737717        20.0743 
 340   0.0000       0.739994        20.1363 
 341   0.0000       0.744056        20.2468 
 342   0.0000       0.747580        20.3427 
 343   0.0000       0.751129        20.4393 
 344   0.0000       0.756102        20.5746 
 345   0.0000       0.758290        20.6341 
 346   0.0000       0.759480        20.6665 
 347   0.0000       0.763996        20.7894 
 348   0.0000       0.768633        20.9156 
 349   0.0000       0.771835        21.0027 
 350   0.0000       0.773728        21.0542 
 351   0.0000       0.779109        21.2006 
 352   0.0000       0.783208        21.3122 
 353   0.0000       0.787782        21.4366 
 354   0.0000       0.792267        21.5587 
 355   0.0000       0.793350        21.5882 
 356   0.0000       0.798349        21.7242 
 357   0.0000       0.802425        21.8351 
 358   0.0000       0.807291        21.9675 
 359   0.0000       0.816286        22.2123 
 360   0.0000       0.821111        22.3436 
 361   0.0000       0.824610        22.4388 
 362   0.0000       0.830355        22.5951 
 363   0.0000       0.834866        22.7179 
 364   0.0000       0.838434        22.8149 
 365   0.0000       0.842289        22.9199 
 366   0.0000       0.845971        23.0201 
 367   0.0000       0.847652        23.0658 
 368   0.0000       0.852401        23.1950 
 369   0.0000       0.853150        23.2154 
 370   0.0000       0.858768        23.3683 
 371   0.0000       0.862193        23.4615 
 372   0.0000       0.870154        23.6781 
 373   0.0000       0.872504        23.7420 
 374   0.0000       0.878327        23.9005 
 375   0.0000       0.881791        23.9948 
 376   0.0000       0.888632        24.1809 
 377   0.0000       0.890590        24.2342 
 378   0.0000       0.892382        24.2830 
 379   0.0000       0.901372        24.5276 
 380   0.0000       0.907629        24.6978 
 381   0.0000       0.912777        24.8379 
 382   0.0000       0.918942        25.0057 
 383   0.0000       0.924583        25.1592 
 384   0.0000       0.926097        25.2004 
 385   0.0000       0.936469        25.4826 
 386   0.0000       0.940982        25.6054 
 387   0.0000       0.941820        25.6282 
 388   0.0000       0.960318        26.1316 
 389   0.0000       0.965703        26.2781 
 390   0.0000       0.972193        26.4547 
 391   0.0000       0.977025        26.5862 
 392   0.0000       0.983844        26.7718 
 393   0.0000       0.993267        27.0282 
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 847   0.0000       3.106770        84.5395 
 848   0.0000       3.108547        84.5879 
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 1060   0.0000       4.040400       109.9449 
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 1066   0.0000       4.067858       110.6920 
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 1069   0.0000       4.103054       111.6498 
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 1077   0.0000       4.154767       113.0569 
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 1079   0.0000       4.165559       113.3506 
 1080   0.0000       4.175976       113.6341 
 1081   0.0000       4.178839       113.7120 
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 1083   0.0000       4.186885       113.9309 
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 1089   0.0000       4.207836       114.5010 
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 1098   0.0000       4.235546       115.2551 
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 1107   0.0000       4.300416       117.0203 
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 1118   0.0000       4.341450       118.1369 
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 1123   0.0000       4.364351       118.7600 
 1124   0.0000       4.365756       118.7983 
 1125   0.0000       4.366165       118.8094 
 1126   0.0000       4.371582       118.9568 
 1127   0.0000       4.375300       119.0580 
 1128   0.0000       4.382410       119.2514 
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 1130   0.0000       4.392530       119.5268 
 1131   0.0000       4.399900       119.7274 
 1132   0.0000       4.403718       119.8312 
 1133   0.0000       4.410099       120.0049 
 1134   0.0000       4.421495       120.3150 
 1135   0.0000       4.432004       120.6010 
 1136   0.0000       4.438498       120.7777 
 1137   0.0000       4.443449       120.9124 
 1138   0.0000       4.461543       121.4048 
 1139   0.0000       4.462047       121.4185 
 1140   0.0000       4.463857       121.4677 
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 1147   0.0000       4.522817       123.0721 
 1148   0.0000       4.524616       123.1211 
 1149   0.0000       4.529974       123.2669 
 1150   0.0000       4.534419       123.3878 
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 1158   0.0000       4.589109       124.8760 
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 1164   0.0000       4.614435       125.5652 
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 1167   0.0000       4.632645       126.0607 
 1168   0.0000       4.638376       126.2166 
 1169   0.0000       4.640325       126.2697 
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 1178   0.0000       4.720267       128.4450 
 1179   0.0000       4.723217       128.5253 
 1180   0.0000       4.728540       128.6701 
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 1187   0.0000       4.787164       130.2653 
 1188   0.0000       4.792191       130.4021 
 1189   0.0000       4.799168       130.5920 
 1190   0.0000       4.803260       130.7033 
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 1193   0.0000       4.825138       131.2987 
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 1195   0.0000       4.830906       131.4556 
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 1197   0.0000       4.840814       131.7252 
 1198   0.0000       4.845174       131.8439 
 1199   0.0000       4.858156       132.1971 
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 1204   0.0000       4.891717       133.1104 
 1205   0.0000       4.913149       133.6936 
 1206   0.0000       4.981432       135.5516 
 1207   0.0000       4.988429       135.7420 
 1208   0.0000       5.010338       136.3382 
 1209   0.0000       5.011913       136.3811 
 1210   0.0000       5.018467       136.5594 
 1211   0.0000       5.029513       136.8600 
 1212   0.0000       5.040767       137.1663 
 1213   0.0000       5.056167       137.5853 
 1214   0.0000       5.070597       137.9779 
 1215   0.0000       5.087201       138.4298 
 1216   0.0000       5.108850       139.0189 
 1217   0.0000       5.118300       139.2760 
 1218   0.0000       5.129356       139.5769 
 1219   0.0000       5.146522       140.0440 
 1220   0.0000       5.153702       140.2393 
 1221   0.0000       5.160947       140.4365 
 1222   0.0000       5.175167       140.8234 
 1223   0.0000       5.177373       140.8835 
 1224   0.0000       5.197341       141.4268 
 1225   0.0000       5.215460       141.9199 
 1226   0.0000       5.230432       142.3273 
 1227   0.0000       5.234060       142.4260 
 1228   0.0000       5.238002       142.5333 
 1229   0.0000       5.241718       142.6344 
 1230   0.0000       5.246618       142.7677 
 1231   0.0000       5.254486       142.9818 
 1232   0.0000       5.260838       143.1547 
 1233   0.0000       5.263401       143.2244 
 1234   0.0000       5.266030       143.2960 
 1235   0.0000       5.270222       143.4100 
 1236   0.0000       5.274998       143.5400 
 1237   0.0000       5.279210       143.6546 
 1238   0.0000       5.280522       143.6903 
 1239   0.0000       5.287098       143.8693 
 1240   0.0000       5.303853       144.3252 
 1241   0.0000       5.313538       144.5887 
 1242   0.0000       5.319399       144.7482 
 1243   0.0000       5.333681       145.1368 
 1244   0.0000       5.341994       145.3630 
 1245   0.0000       5.347233       145.5056 
 1246   0.0000       5.352165       145.6398 
 1247   0.0000       5.353780       145.6838 
 1248   0.0000       5.395760       146.8261 
 1249   0.0000       5.400795       146.9631 
 1250   0.0000       5.411992       147.2678 
 1251   0.0000       5.415032       147.3505 
 1252   0.0000       5.423323       147.5761 
 1253   0.0000       5.429666       147.7487 
 1254   0.0000       5.432350       147.8218 
 1255   0.0000       5.434597       147.8829 
 1256   0.0000       5.443798       148.1333 
 1257   0.0000       5.446820       148.2155 
 1258   0.0000       5.450893       148.3263 
 1259   0.0000       5.469648       148.8367 
 1260   0.0000      23.257631       632.8723 
 1261   0.0000      23.289118       633.7291 
 1262   0.0000      23.314713       634.4256 
 1263   0.0000      23.323942       634.6767 
 1264   0.0000      23.336813       635.0270 
 1265   0.0000      23.354056       635.4962 
 1266   0.0000      23.501324       639.5035 
 1267   0.0000      23.566962       641.2896 
 1268   0.0000      23.567403       641.3016 
 1269   0.0000      23.589227       641.8955 
 1270   0.0000      23.605785       642.3461 
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 1272   0.0000      23.622398       642.7981 
 1273   0.0000      23.624988       642.8686 
 1274   0.0000      23.631801       643.0540 
 1275   0.0000      23.636762       643.1890 
 1276   0.0000      23.640929       643.3024 
 1277   0.0000      23.653808       643.6528 
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 1279   0.0000      23.664055       643.9317 
 1280   0.0000      23.671286       644.1284 
 1281   0.0000      23.685421       644.5131 
 1282   0.0000      23.692683       644.7107 
 1283   0.0000      23.702214       644.9700 
 1284   0.0000      23.703790       645.0129 
 1285   0.0000      23.709616       645.1715 
 1286   0.0000      23.730551       645.7411 
 1287   0.0000      23.754619       646.3960 
 1288   0.0000      23.758890       646.5123 
 1289   0.0000      23.782794       647.1627 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.142593
   1 C :   -0.101940
   2 C :   -0.172876
   3 C :   -0.137809
   4 C :   -0.188875
   5 H :    0.086405
   6 H :    0.077442
   7 H :    0.082062
   8 H :    0.030563
   9 H :    0.087585
  10 H :    0.079940
  11 H :    0.077203
  12 H :    0.058397
  13 H :    0.082425
  14 H :    0.076969
  15 C :   -0.157005
  16 C :   -0.142420
  17 C :   -0.175792
  18 C :   -0.123431
  19 C :   -0.187299
  20 H :    0.080082
  21 H :    0.083909
  22 H :    0.081741
  23 H :    0.084943
  24 H :    0.085884
  25 H :    0.052757
  26 H :    0.073416
  27 H :    0.069582
  28 H :    0.082967
  29 H :    0.088062
  30 C :   -0.152490
  31 C :   -0.149598
  32 C :   -0.140743
  33 C :   -0.181546
  34 C :   -0.159892
  35 H :    0.077566
  36 H :    0.081936
  37 H :    0.077141
  38 H :    0.084588
  39 H :    0.081744
  40 H :    0.053547
  41 H :    0.097257
  42 H :    0.073173
  43 H :    0.080627
  44 H :    0.079527
  45 C :   -0.167145
  46 C :   -0.153003
  47 C :   -0.168340
  48 C :   -0.149692
  49 C :   -0.204811
  50 H :    0.102661
  51 H :    0.073333
  52 H :    0.083059
  53 H :    0.079528
  54 H :    0.084350
  55 H :    0.090671
  56 H :    0.051652
  57 H :    0.112720
  58 H :    0.089364
  59 H :    0.080808
  60 C :   -0.162979
  61 C :   -0.188110
  62 C :   -0.103766
  63 C :   -0.148586
  64 C :   -0.192314
  65 H :    0.073445
  66 H :    0.098764
  67 H :    0.084099
  68 H :    0.090920
  69 H :    0.030281
  70 H :    0.090625
  71 H :    0.089423
  72 H :    0.079300
  73 H :    0.077416
  74 H :    0.080082
  75 C :   -0.168895
  76 C :   -0.143157
  77 C :   -0.188158
  78 C :   -0.106809
  79 C :   -0.184663
  80 H :    0.078447
  81 H :    0.089978
  82 H :    0.029326
  83 H :    0.102274
  84 H :    0.086281
  85 H :    0.080994
  86 H :    0.078118
  87 H :    0.081579
  88 H :    0.087701
  89 H :    0.078094
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239988
   1 C :   -0.238840
   2 C :   -0.243899
   3 C :   -0.247047
   4 C :   -0.237106
   5 H :    0.122119
   6 H :    0.121862
   7 H :    0.120250
   8 H :    0.122114
   9 H :    0.124644
  10 H :    0.115541
  11 H :    0.124503
  12 H :    0.116706
  13 H :    0.123330
  14 H :    0.117855
  15 C :   -0.246525
  16 C :   -0.243245
  17 C :   -0.237457
  18 C :   -0.262560
  19 C :   -0.235121
  20 H :    0.125193
  21 H :    0.121367
  22 H :    0.125494
  23 H :    0.122755
  24 H :    0.119610
  25 H :    0.121014
  26 H :    0.121408
  27 H :    0.126069
  28 H :    0.122298
  29 H :    0.122184
  30 C :   -0.259695
  31 C :   -0.235754
  32 C :   -0.238361
  33 C :   -0.246998
  34 C :   -0.236859
  35 H :    0.125558
  36 H :    0.121760
  37 H :    0.123520
  38 H :    0.120098
  39 H :    0.121837
  40 H :    0.116238
  41 H :    0.116182
  42 H :    0.128872
  43 H :    0.124068
  44 H :    0.118732
  45 C :   -0.255730
  46 C :   -0.231858
  47 C :   -0.246668
  48 C :   -0.240492
  49 C :   -0.247238
  50 H :    0.122857
  51 H :    0.129061
  52 H :    0.118924
  53 H :    0.118183
  54 H :    0.120345
  55 H :    0.110188
  56 H :    0.130672
  57 H :    0.125909
  58 H :    0.126619
  59 H :    0.115877
  60 C :   -0.236587
  61 C :   -0.230079
  62 C :   -0.239721
  63 C :   -0.238085
  64 C :   -0.247404
  65 H :    0.114220
  66 H :    0.116949
  67 H :    0.117547
  68 H :    0.123408
  69 H :    0.111814
  70 H :    0.128717
  71 H :    0.120538
  72 H :    0.120004
  73 H :    0.118395
  74 H :    0.120401
  75 C :   -0.224513
  76 C :   -0.244520
  77 C :   -0.241859
  78 C :   -0.251909
  79 C :   -0.242141
  80 H :    0.123439
  81 H :    0.106761
  82 H :    0.125510
  83 H :    0.118204
  84 H :    0.126441
  85 H :    0.115997
  86 H :    0.122167
  87 H :    0.128044
  88 H :    0.116915
  89 H :    0.120975

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774913  s :     2.774913
      pz      :     1.011540  p :     3.028226
      px      :     1.008708
      py      :     1.007978
      dz2     :     0.088217  d :     0.395263
      dxz     :     0.099775
      dyz     :     0.042585
      dx2y2   :     0.101713
      dxy     :     0.062973
      f0      :     0.004822  f :     0.041587
      f+1     :     0.006400
      f-1     :     0.006280
      f+2     :     0.004435
      f-2     :     0.007911
      f+3     :     0.004811
      f-3     :     0.006930
  1 C s       :     2.776091  s :     2.776091
      pz      :     1.011944  p :     3.024629
      px      :     1.000045
      py      :     1.012640
      dz2     :     0.076011  d :     0.397433
      dxz     :     0.086007
      dyz     :     0.089364
      dx2y2   :     0.051048
      dxy     :     0.095003
      f0      :     0.008149  f :     0.040688
      f+1     :     0.006466
      f-1     :     0.003494
      f+2     :     0.007943
      f-2     :     0.005014
      f+3     :     0.004331
      f-3     :     0.005289
  2 C s       :     2.768700  s :     2.768700
      pz      :     1.008500  p :     3.029407
      px      :     1.008893
      py      :     1.012014
      dz2     :     0.083741  d :     0.404152
      dxz     :     0.091902
      dyz     :     0.068491
      dx2y2   :     0.071825
      dxy     :     0.088192
      f0      :     0.003713  f :     0.041641
      f+1     :     0.008747
      f-1     :     0.005103
      f+2     :     0.005970
      f-2     :     0.006823
      f+3     :     0.007422
      f-3     :     0.003863
  3 C s       :     2.767853  s :     2.767853
      pz      :     1.012191  p :     3.029589
      px      :     1.007075
      py      :     1.010322
      dz2     :     0.077726  d :     0.407323
      dxz     :     0.103664
      dyz     :     0.075844
      dx2y2   :     0.099768
      dxy     :     0.050321
      f0      :     0.008607  f :     0.042282
      f+1     :     0.006372
      f-1     :     0.004015
      f+2     :     0.005562
      f-2     :     0.007375
      f+3     :     0.004234
      f-3     :     0.006117
  4 C s       :     2.778656  s :     2.778656
      pz      :     1.003611  p :     3.022605
      px      :     1.007140
      py      :     1.011854
      dz2     :     0.089125  d :     0.395007
      dxz     :     0.064843
      dyz     :     0.076774
      dx2y2   :     0.062554
      dxy     :     0.101710
      f0      :     0.004904  f :     0.040837
      f+1     :     0.005764
      f-1     :     0.006458
      f+2     :     0.007632
      f-2     :     0.004350
      f+3     :     0.007459
      f-3     :     0.004270
  5 H s       :     0.821223  s :     0.821223
      pz      :     0.011474  p :     0.056658
      px      :     0.011820
      py      :     0.033364
  6 H s       :     0.818362  s :     0.818362
      pz      :     0.027330  p :     0.059776
      px      :     0.017411
      py      :     0.015035
  7 H s       :     0.823185  s :     0.823185
      pz      :     0.013433  p :     0.056565
      px      :     0.024230
      py      :     0.018902
  8 H s       :     0.817192  s :     0.817192
      pz      :     0.019563  p :     0.060694
      px      :     0.014617
      py      :     0.026515
  9 H s       :     0.820896  s :     0.820896
      pz      :     0.012753  p :     0.054461
      px      :     0.015502
      py      :     0.026205
 10 H s       :     0.821243  s :     0.821243
      pz      :     0.029362  p :     0.063216
      px      :     0.015055
      py      :     0.018800
 11 H s       :     0.818018  s :     0.818018
      pz      :     0.015054  p :     0.057479
      px      :     0.012290
      py      :     0.030135
 12 H s       :     0.823333  s :     0.823333
      pz      :     0.017961  p :     0.059961
      px      :     0.027400
      py      :     0.014601
 13 H s       :     0.819948  s :     0.819948
      pz      :     0.026862  p :     0.056722
      px      :     0.012204
      py      :     0.017657
 14 H s       :     0.823901  s :     0.823901
      pz      :     0.012242  p :     0.058245
      px      :     0.021771
      py      :     0.024231
 15 C s       :     2.777616  s :     2.777616
      pz      :     0.983511  p :     3.019363
      px      :     1.018545
      py      :     1.017307
      dz2     :     0.066810  d :     0.407856
      dxz     :     0.098321
      dyz     :     0.091290
      dx2y2   :     0.074488
      dxy     :     0.076947
      f0      :     0.009163  f :     0.041690
      f+1     :     0.005880
      f-1     :     0.003465
      f+2     :     0.006300
      f-2     :     0.005153
      f+3     :     0.007502
      f-3     :     0.004227
 16 C s       :     2.775076  s :     2.775076
      pz      :     0.984224  p :     3.024770
      px      :     1.019728
      py      :     1.020818
      dz2     :     0.079030  d :     0.401688
      dxz     :     0.111349
      dyz     :     0.056643
      dx2y2   :     0.094849
      dxy     :     0.059816
      f0      :     0.007652  f :     0.041710
      f+1     :     0.005598
      f-1     :     0.005657
      f+2     :     0.003812
      f-2     :     0.007152
      f+3     :     0.006413
      f-3     :     0.005426
 17 C s       :     2.775526  s :     2.775526
      pz      :     0.993303  p :     3.019734
      px      :     1.005125
      py      :     1.021305
      dz2     :     0.100099  d :     0.401263
      dxz     :     0.089141
      dyz     :     0.069144
      dx2y2   :     0.048357
      dxy     :     0.094522
      f0      :     0.005627  f :     0.040934
      f+1     :     0.010057
      f-1     :     0.004410
      f+2     :     0.007807
      f-2     :     0.005236
      f+3     :     0.003776
      f-3     :     0.004022
 18 C s       :     2.752647  s :     2.752647
      pz      :     1.001933  p :     3.033160
      px      :     1.020147
      py      :     1.011079
      dz2     :     0.059563  d :     0.430301
      dxz     :     0.102582
      dyz     :     0.108882
      dx2y2   :     0.082565
      dxy     :     0.076708
      f0      :     0.006421  f :     0.046452
      f+1     :     0.011742
      f-1     :     0.002855
      f+2     :     0.006338
      f-2     :     0.006160
      f+3     :     0.007398
      f-3     :     0.005539
 19 C s       :     2.779931  s :     2.779931
      pz      :     0.998169  p :     3.019965
      px      :     1.002281
      py      :     1.019514
      dz2     :     0.106389  d :     0.395127
      dxz     :     0.089991
      dyz     :     0.057784
      dx2y2   :     0.073436
      dxy     :     0.067526
      f0      :     0.005119  f :     0.040099
      f+1     :     0.008660
      f-1     :     0.006900
      f+2     :     0.005471
      f-2     :     0.006695
      f+3     :     0.002496
      f-3     :     0.004757
 20 H s       :     0.821486  s :     0.821486
      pz      :     0.014676  p :     0.053321
      px      :     0.019467
      py      :     0.019178
 21 H s       :     0.820885  s :     0.820885
      pz      :     0.018514  p :     0.057748
      px      :     0.011966
      py      :     0.027268
 22 H s       :     0.819967  s :     0.819967
      pz      :     0.020765  p :     0.054539
      px      :     0.019187
      py      :     0.014587
 23 H s       :     0.818639  s :     0.818639
      pz      :     0.013236  p :     0.058606
      px      :     0.013004
      py      :     0.032366
 24 H s       :     0.822744  s :     0.822744
      pz      :     0.011549  p :     0.057647
      px      :     0.025209
      py      :     0.020888
 25 H s       :     0.821064  s :     0.821064
      pz      :     0.016090  p :     0.057923
      px      :     0.014094
      py      :     0.027738
 26 H s       :     0.816630  s :     0.816630
      pz      :     0.018789  p :     0.061962
      px      :     0.015675
      py      :     0.027498
 27 H s       :     0.815403  s :     0.815403
      pz      :     0.020915  p :     0.058528
      px      :     0.013290
      py      :     0.024324
 28 H s       :     0.820755  s :     0.820755
      pz      :     0.011820  p :     0.056948
      px      :     0.013234
      py      :     0.031894
 29 H s       :     0.823270  s :     0.823270
      pz      :     0.011750  p :     0.054546
      px      :     0.026310
      py      :     0.016487
 30 C s       :     2.759743  s :     2.759743
      pz      :     0.999289  p :     3.025945
      px      :     1.017181
      py      :     1.009475
      dz2     :     0.086289  d :     0.429115
      dxz     :     0.083706
      dyz     :     0.108545
      dx2y2   :     0.090057
      dxy     :     0.060518
      f0      :     0.009720  f :     0.044891
      f+1     :     0.007164
      f-1     :     0.006108
      f+2     :     0.005443
      f-2     :     0.005745
      f+3     :     0.005211
      f-3     :     0.005501
 31 C s       :     2.767368  s :     2.767368
      pz      :     0.987900  p :     3.022180
      px      :     1.019409
      py      :     1.014871
      dz2     :     0.071473  d :     0.404285
      dxz     :     0.064321
      dyz     :     0.109048
      dx2y2   :     0.084377
      dxy     :     0.075067
      f0      :     0.007858  f :     0.041921
      f+1     :     0.005588
      f-1     :     0.005230
      f+2     :     0.004303
      f-2     :     0.007425
      f+3     :     0.004974
      f-3     :     0.006543
 32 C s       :     2.774834  s :     2.774834
      pz      :     1.005139  p :     3.032490
      px      :     1.015526
      py      :     1.011825
      dz2     :     0.109118  d :     0.390432
      dxz     :     0.061259
      dyz     :     0.081805
      dx2y2   :     0.076757
      dxy     :     0.061494
      f0      :     0.005786  f :     0.040604
      f+1     :     0.007308
      f-1     :     0.008128
      f+2     :     0.005781
      f-2     :     0.006502
      f+3     :     0.005696
      f-3     :     0.001402
 33 C s       :     2.770650  s :     2.770650
      pz      :     1.000023  p :     3.028789
      px      :     1.016030
      py      :     1.012735
      dz2     :     0.059821  d :     0.405527
      dxz     :     0.102104
      dyz     :     0.101589
      dx2y2   :     0.058669
      dxy     :     0.083345
      f0      :     0.006754  f :     0.042032
      f+1     :     0.004814
      f-1     :     0.008130
      f+2     :     0.005395
      f-2     :     0.006027
      f+3     :     0.002952
      f-3     :     0.007959
 34 C s       :     2.777476  s :     2.777476
      pz      :     1.006695  p :     3.015121
      px      :     1.003508
      py      :     1.004918
      dz2     :     0.103009  d :     0.403243
      dxz     :     0.075372
      dyz     :     0.087982
      dx2y2   :     0.075242
      dxy     :     0.061639
      f0      :     0.005756  f :     0.041019
      f+1     :     0.008114
      f-1     :     0.009766
      f+2     :     0.004922
      f-2     :     0.005027
      f+3     :     0.005253
      f-3     :     0.002182
 35 H s       :     0.819531  s :     0.819531
      pz      :     0.016907  p :     0.054911
      px      :     0.012556
      py      :     0.025448
 36 H s       :     0.818043  s :     0.818043
      pz      :     0.015385  p :     0.060197
      px      :     0.029859
      py      :     0.014953
 37 H s       :     0.816468  s :     0.816468
      pz      :     0.022154  p :     0.060012
      px      :     0.014687
      py      :     0.023171
 38 H s       :     0.819982  s :     0.819982
      pz      :     0.014578  p :     0.059920
      px      :     0.030366
      py      :     0.014977
 39 H s       :     0.819370  s :     0.819370
      pz      :     0.012569  p :     0.058793
      px      :     0.017371
      py      :     0.028853
 40 H s       :     0.821650  s :     0.821650
      pz      :     0.014033  p :     0.062112
      px      :     0.035027
      py      :     0.013052
 41 H s       :     0.821904  s :     0.821904
      pz      :     0.022743  p :     0.061914
      px      :     0.021496
      py      :     0.017675
 42 H s       :     0.817052  s :     0.817052
      pz      :     0.016797  p :     0.054076
      px      :     0.021653
      py      :     0.015626
 43 H s       :     0.824562  s :     0.824562
      pz      :     0.011402  p :     0.051370
      px      :     0.029509
      py      :     0.010460
 44 H s       :     0.820445  s :     0.820445
      pz      :     0.013882  p :     0.060824
      px      :     0.018286
      py      :     0.028656
 45 C s       :     2.786629  s :     2.786629
      pz      :     1.022564  p :     3.036670
      px      :     0.998835
      py      :     1.015271
      dz2     :     0.067969  d :     0.392011
      dxz     :     0.075048
      dyz     :     0.088439
      dx2y2   :     0.072459
      dxy     :     0.088095
      f0      :     0.005046  f :     0.040420
      f+1     :     0.004660
      f-1     :     0.006597
      f+2     :     0.005318
      f-2     :     0.006352
      f+3     :     0.004832
      f-3     :     0.007616
 46 C s       :     2.795274  s :     2.795274
      pz      :     1.009856  p :     3.015572
      px      :     1.003462
      py      :     1.002254
      dz2     :     0.100067  d :     0.384290
      dxz     :     0.072879
      dyz     :     0.038559
      dx2y2   :     0.076175
      dxy     :     0.096611
      f0      :     0.004213  f :     0.036722
      f+1     :     0.005891
      f-1     :     0.003534
      f+2     :     0.004630
      f-2     :     0.007155
      f+3     :     0.007134
      f-3     :     0.004165
 47 C s       :     2.766008  s :     2.766008
      pz      :     1.015855  p :     3.041499
      px      :     1.009864
      py      :     1.015780
      dz2     :     0.059759  d :     0.397218
      dxz     :     0.072872
      dyz     :     0.104771
      dx2y2   :     0.095122
      dxy     :     0.064694
      f0      :     0.005193  f :     0.041943
      f+1     :     0.004305
      f-1     :     0.006869
      f+2     :     0.006415
      f-2     :     0.005910
      f+3     :     0.007314
      f-3     :     0.005938
 48 C s       :     2.802923  s :     2.802923
      pz      :     1.022937  p :     3.023694
      px      :     0.985761
      py      :     1.014996
      dz2     :     0.087416  d :     0.376491
      dxz     :     0.040314
      dyz     :     0.053626
      dx2y2   :     0.081983
      dxy     :     0.113153
      f0      :     0.005427  f :     0.037385
      f+1     :     0.002060
      f-1     :     0.005454
      f+2     :     0.005782
      f-2     :     0.004704
      f+3     :     0.007861
      f-3     :     0.006095
 49 C s       :     2.796064  s :     2.796064
      pz      :     1.012684  p :     3.022253
      px      :     0.986284
      py      :     1.023286
      dz2     :     0.082794  d :     0.390311
      dxz     :     0.098256
      dyz     :     0.048158
      dx2y2   :     0.103510
      dxy     :     0.057594
      f0      :     0.004331  f :     0.038610
      f+1     :     0.006607
      f-1     :     0.004648
      f+2     :     0.006454
      f-2     :     0.004573
      f+3     :     0.005025
      f-3     :     0.006972
 50 H s       :     0.820906  s :     0.820906
      pz      :     0.024773  p :     0.056236
      px      :     0.013302
      py      :     0.018162
 51 H s       :     0.819243  s :     0.819243
      pz      :     0.015030  p :     0.051696
      px      :     0.023515
      py      :     0.013151
 52 H s       :     0.823908  s :     0.823908
      pz      :     0.012714  p :     0.057169
      px      :     0.016345
      py      :     0.028109
 53 H s       :     0.826923  s :     0.826923
      pz      :     0.031854  p :     0.054894
      px      :     0.012252
      py      :     0.010788
 54 H s       :     0.818390  s :     0.818390
      pz      :     0.022935  p :     0.061265
      px      :     0.015570
      py      :     0.022760
 55 H s       :     0.822122  s :     0.822122
      pz      :     0.020151  p :     0.067690
      px      :     0.031804
      py      :     0.015735
 56 H s       :     0.813362  s :     0.813362
      pz      :     0.031744  p :     0.055966
      px      :     0.010735
      py      :     0.013486
 57 H s       :     0.823285  s :     0.823285
      pz      :     0.011656  p :     0.050806
      px      :     0.021913
      py      :     0.017237
 58 H s       :     0.827898  s :     0.827898
      pz      :     0.022867  p :     0.045483
      px      :     0.014330
      py      :     0.008286
 59 H s       :     0.821264  s :     0.821264
      pz      :     0.014752  p :     0.062859
      px      :     0.014863
      py      :     0.033244
 60 C s       :     2.770437  s :     2.770437
      pz      :     1.009585  p :     3.042767
      px      :     1.019741
      py      :     1.013441
      dz2     :     0.090898  d :     0.384316
      dxz     :     0.093482
      dyz     :     0.067445
      dx2y2   :     0.073533
      dxy     :     0.058958
      f0      :     0.006424  f :     0.039068
      f+1     :     0.005623
      f-1     :     0.009629
      f+2     :     0.004651
      f-2     :     0.003911
      f+3     :     0.005772
      f-3     :     0.003059
 61 C s       :     2.784465  s :     2.784465
      pz      :     1.003514  p :     3.024017
      px      :     1.011781
      py      :     1.008722
      dz2     :     0.070137  d :     0.383670
      dxz     :     0.071621
      dyz     :     0.094147
      dx2y2   :     0.065830
      dxy     :     0.081935
      f0      :     0.005275  f :     0.037926
      f+1     :     0.004537
      f-1     :     0.007138
      f+2     :     0.005106
      f-2     :     0.005962
      f+3     :     0.003349
      f-3     :     0.006559
 62 C s       :     2.782132  s :     2.782132
      pz      :     1.004696  p :     3.028472
      px      :     1.004575
      py      :     1.019202
      dz2     :     0.114447  d :     0.390343
      dxz     :     0.054634
      dyz     :     0.087087
      dx2y2   :     0.057370
      dxy     :     0.076805
      f0      :     0.006456  f :     0.038773
      f+1     :     0.007294
      f-1     :     0.007083
      f+2     :     0.005070
      f-2     :     0.006764
      f+3     :     0.004206
      f-3     :     0.001900
 63 C s       :     2.776895  s :     2.776895
      pz      :     1.005328  p :     3.037019
      px      :     1.018810
      py      :     1.012881
      dz2     :     0.064089  d :     0.384439
      dxz     :     0.082506
      dyz     :     0.097568
      dx2y2   :     0.050406
      dxy     :     0.089870
      f0      :     0.008698  f :     0.039733
      f+1     :     0.005030
      f-1     :     0.005124
      f+2     :     0.002983
      f-2     :     0.006902
      f+3     :     0.005670
      f-3     :     0.005326
 64 C s       :     2.781590  s :     2.781590
      pz      :     0.999241  p :     3.014801
      px      :     1.009112
      py      :     1.006448
      dz2     :     0.090147  d :     0.410659
      dxz     :     0.066885
      dyz     :     0.110066
      dx2y2   :     0.083506
      dxy     :     0.060056
      f0      :     0.007260  f :     0.040354
      f+1     :     0.008122
      f-1     :     0.005077
      f+2     :     0.006386
      f-2     :     0.004514
      f+3     :     0.003649
      f-3     :     0.005346
 65 H s       :     0.818417  s :     0.818417
      pz      :     0.015752  p :     0.067364
      px      :     0.019769
      py      :     0.031842
 66 H s       :     0.822444  s :     0.822444
      pz      :     0.017963  p :     0.060607
      px      :     0.028327
      py      :     0.014317
 67 H s       :     0.821433  s :     0.821433
      pz      :     0.025684  p :     0.061020
      px      :     0.016291
      py      :     0.019044
 68 H s       :     0.821684  s :     0.821684
      pz      :     0.013600  p :     0.054908
      px      :     0.027145
      py      :     0.014163
 69 H s       :     0.820163  s :     0.820163
      pz      :     0.015588  p :     0.068023
      px      :     0.022452
      py      :     0.029984
 70 H s       :     0.822077  s :     0.822077
      pz      :     0.009738  p :     0.049206
      px      :     0.029012
      py      :     0.010456
 71 H s       :     0.816158  s :     0.816158
      pz      :     0.021689  p :     0.063304
      px      :     0.019604
      py      :     0.022010
 72 H s       :     0.817619  s :     0.817619
      pz      :     0.017111  p :     0.062377
      px      :     0.023396
      py      :     0.021870
 73 H s       :     0.825578  s :     0.825578
      pz      :     0.012089  p :     0.056027
      px      :     0.029489
      py      :     0.014448
 74 H s       :     0.824309  s :     0.824309
      pz      :     0.018067  p :     0.055290
      px      :     0.011688
      py      :     0.025535
 75 C s       :     2.788116  s :     2.788116
      pz      :     0.999430  p :     3.022352
      px      :     0.999041
      py      :     1.023880
      dz2     :     0.080437  d :     0.377692
      dxz     :     0.095410
      dyz     :     0.056785
      dx2y2   :     0.084697
      dxy     :     0.060362
      f0      :     0.005715  f :     0.036353
      f+1     :     0.006617
      f-1     :     0.004484
      f+2     :     0.004820
      f-2     :     0.004799
      f+3     :     0.003564
      f-3     :     0.006354
 76 C s       :     2.786530  s :     2.786530
      pz      :     1.012687  p :     3.034860
      px      :     1.004999
      py      :     1.017174
      dz2     :     0.083871  d :     0.384293
      dxz     :     0.087862
      dyz     :     0.077203
      dx2y2   :     0.056836
      dxy     :     0.078522
      f0      :     0.007259  f :     0.038837
      f+1     :     0.008691
      f-1     :     0.004875
      f+2     :     0.005141
      f-2     :     0.004138
      f+3     :     0.004633
      f-3     :     0.004099
 77 C s       :     2.782094  s :     2.782094
      pz      :     1.001158  p :     3.021686
      px      :     1.004241
      py      :     1.016288
      dz2     :     0.093799  d :     0.397330
      dxz     :     0.097375
      dyz     :     0.074227
      dx2y2   :     0.044369
      dxy     :     0.087561
      f0      :     0.006377  f :     0.040749
      f+1     :     0.009802
      f-1     :     0.005693
      f+2     :     0.005374
      f-2     :     0.005138
      f+3     :     0.005229
      f-3     :     0.003135
 78 C s       :     2.759548  s :     2.759548
      pz      :     1.012299  p :     3.030434
      px      :     1.008760
      py      :     1.009375
      dz2     :     0.064666  d :     0.416861
      dxz     :     0.092933
      dyz     :     0.098744
      dx2y2   :     0.099867
      dxy     :     0.060652
      f0      :     0.008142  f :     0.045065
      f+1     :     0.010152
      f-1     :     0.001882
      f+2     :     0.006928
      f-2     :     0.004920
      f+3     :     0.003201
      f-3     :     0.009840
 79 C s       :     2.769116  s :     2.769116
      pz      :     1.005935  p :     3.031346
      px      :     0.998118
      py      :     1.027293
      dz2     :     0.106846  d :     0.400426
      dxz     :     0.092457
      dyz     :     0.057016
      dx2y2   :     0.030480
      dxy     :     0.113627
      f0      :     0.006586  f :     0.041253
      f+1     :     0.007605
      f-1     :     0.006382
      f+2     :     0.007917
      f-2     :     0.005640
      f+3     :     0.005075
      f-3     :     0.002048
 80 H s       :     0.823865  s :     0.823865
      pz      :     0.011660  p :     0.052696
      px      :     0.011254
      py      :     0.029782
 81 H s       :     0.826789  s :     0.826789
      pz      :     0.029562  p :     0.066450
      px      :     0.016002
      py      :     0.020887
 82 H s       :     0.820842  s :     0.820842
      pz      :     0.014078  p :     0.053648
      px      :     0.012232
      py      :     0.027338
 83 H s       :     0.822647  s :     0.822647
      pz      :     0.015120  p :     0.059149
      px      :     0.019834
      py      :     0.024195
 84 H s       :     0.820371  s :     0.820371
      pz      :     0.010352  p :     0.053189
      px      :     0.015714
      py      :     0.027123
 85 H s       :     0.821952  s :     0.821952
      pz      :     0.018776  p :     0.062051
      px      :     0.017074
      py      :     0.026200
 86 H s       :     0.816540  s :     0.816540
      pz      :     0.016902  p :     0.061294
      px      :     0.014015
      py      :     0.030376
 87 H s       :     0.812081  s :     0.812081
      pz      :     0.020715  p :     0.059875
      px      :     0.013650
      py      :     0.025509
 88 H s       :     0.822787  s :     0.822787
      pz      :     0.012537  p :     0.060298
      px      :     0.020660
      py      :     0.027101
 89 H s       :     0.819158  s :     0.819158
      pz      :     0.013250  p :     0.059867
      px      :     0.021107
      py      :     0.025510


                      *****************************
                      * 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      6.1426     6.0000    -0.1426     3.9023     3.9023    -0.0000
  1 C      6.1019     6.0000    -0.1019     3.8904     3.8904     0.0000
  2 C      6.1729     6.0000    -0.1729     3.9112     3.9112    -0.0000
  3 C      6.1378     6.0000    -0.1378     3.8846     3.8846    -0.0000
  4 C      6.1889     6.0000    -0.1889     3.9005     3.9005    -0.0000
  5 H      0.9136     1.0000     0.0864     0.9745     0.9745    -0.0000
  6 H      0.9226     1.0000     0.0774     0.9795     0.9795    -0.0000
  7 H      0.9179     1.0000     0.0821     0.9752     0.9752     0.0000
  8 H      0.9694     1.0000     0.0306     0.9986     0.9986     0.0000
  9 H      0.9124     1.0000     0.0876     0.9771     0.9771    -0.0000
 10 H      0.9201     1.0000     0.0799     0.9752     0.9752     0.0000
 11 H      0.9228     1.0000     0.0772     0.9776     0.9776    -0.0000
 12 H      0.9416     1.0000     0.0584     0.9884     0.9884    -0.0000
 13 H      0.9176     1.0000     0.0824     0.9764     0.9764    -0.0000
 14 H      0.9230     1.0000     0.0770     0.9764     0.9764    -0.0000
 15 C      6.1570     6.0000    -0.1570     3.8890     3.8890     0.0000
 16 C      6.1424     6.0000    -0.1424     3.9021     3.9021     0.0000
 17 C      6.1758     6.0000    -0.1758     3.9076     3.9076    -0.0000
 18 C      6.1234     6.0000    -0.1234     3.8547     3.8547    -0.0000
 19 C      6.1873     6.0000    -0.1873     3.9081     3.9081    -0.0000
 20 H      0.9199     1.0000     0.0801     0.9754     0.9754     0.0000
 21 H      0.9161     1.0000     0.0839     0.9744     0.9744     0.0000
 22 H      0.9183     1.0000     0.0817     0.9781     0.9781     0.0000
 23 H      0.9151     1.0000     0.0849     0.9741     0.9741     0.0000
 24 H      0.9141     1.0000     0.0859     0.9744     0.9744    -0.0000
 25 H      0.9472     1.0000     0.0528     0.9825     0.9825    -0.0000
 26 H      0.9266     1.0000     0.0734     0.9795     0.9795    -0.0000
 27 H      0.9304     1.0000     0.0696     0.9802     0.9802    -0.0000
 28 H      0.9170     1.0000     0.0830     0.9751     0.9751    -0.0000
 29 H      0.9119     1.0000     0.0881     0.9729     0.9729     0.0000
 30 C      6.1525     6.0000    -0.1525     3.9087     3.9087    -0.0000
 31 C      6.1496     6.0000    -0.1496     3.9109     3.9109     0.0000
 32 C      6.1407     6.0000    -0.1407     3.8630     3.8630    -0.0000
 33 C      6.1815     6.0000    -0.1815     3.9099     3.9099     0.0000
 34 C      6.1599     6.0000    -0.1599     3.8993     3.8993    -0.0000
 35 H      0.9224     1.0000     0.0776     0.9785     0.9785     0.0000
 36 H      0.9181     1.0000     0.0819     0.9745     0.9745     0.0000
 37 H      0.9229     1.0000     0.0771     0.9793     0.9793     0.0000
 38 H      0.9154     1.0000     0.0846     0.9754     0.9754     0.0000
 39 H      0.9183     1.0000     0.0817     0.9737     0.9737    -0.0000
 40 H      0.9465     1.0000     0.0535     0.9854     0.9854    -0.0000
 41 H      0.9027     1.0000     0.0973     0.9756     0.9756     0.0000
 42 H      0.9268     1.0000     0.0732     0.9728     0.9728     0.0000
 43 H      0.9194     1.0000     0.0806     0.9770     0.9770     0.0000
 44 H      0.9205     1.0000     0.0795     0.9748     0.9748     0.0000
 45 C      6.1671     6.0000    -0.1671     3.8687     3.8687     0.0000
 46 C      6.1530     6.0000    -0.1530     3.8941     3.8941     0.0000
 47 C      6.1683     6.0000    -0.1683     3.9310     3.9310    -0.0000
 48 C      6.1497     6.0000    -0.1497     3.8817     3.8817    -0.0000
 49 C      6.2048     6.0000    -0.2048     3.8860     3.8860    -0.0000
 50 H      0.8973     1.0000     0.1027     0.9744     0.9744    -0.0000
 51 H      0.9267     1.0000     0.0733     0.9808     0.9808    -0.0000
 52 H      0.9169     1.0000     0.0831     0.9753     0.9753     0.0000
 53 H      0.9205     1.0000     0.0795     0.9755     0.9755    -0.0000
 54 H      0.9157     1.0000     0.0843     0.9715     0.9715     0.0000
 55 H      0.9093     1.0000     0.0907     0.9861     0.9861    -0.0000
 56 H      0.9483     1.0000     0.0517     0.9776     0.9776     0.0000
 57 H      0.8873     1.0000     0.1127     0.9665     0.9665    -0.0000
 58 H      0.9106     1.0000     0.0894     0.9664     0.9664    -0.0000
 59 H      0.9192     1.0000     0.0808     0.9806     0.9806    -0.0000
 60 C      6.1630     6.0000    -0.1630     3.9002     3.9002     0.0000
 61 C      6.1881     6.0000    -0.1881     3.9326     3.9326    -0.0000
 62 C      6.1038     6.0000    -0.1038     3.8528     3.8528    -0.0000
 63 C      6.1486     6.0000    -0.1486     3.8632     3.8632    -0.0000
 64 C      6.1923     6.0000    -0.1923     3.9081     3.9081     0.0000
 65 H      0.9266     1.0000     0.0734     0.9801     0.9801     0.0000
 66 H      0.9012     1.0000     0.0988     0.9742     0.9742    -0.0000
 67 H      0.9159     1.0000     0.0841     0.9739     0.9739    -0.0000
 68 H      0.9091     1.0000     0.0909     0.9735     0.9735    -0.0000
 69 H      0.9697     1.0000     0.0303     1.0169     1.0169    -0.0000
 70 H      0.9094     1.0000     0.0906     0.9733     0.9733    -0.0000
 71 H      0.9106     1.0000     0.0894     0.9786     0.9786    -0.0000
 72 H      0.9207     1.0000     0.0793     0.9825     0.9825    -0.0000
 73 H      0.9226     1.0000     0.0774     0.9730     0.9730     0.0000
 74 H      0.9199     1.0000     0.0801     0.9736     0.9736     0.0000
 75 C      6.1689     6.0000    -0.1689     3.8938     3.8938    -0.0000
 76 C      6.1432     6.0000    -0.1432     3.8510     3.8510    -0.0000
 77 C      6.1882     6.0000    -0.1882     3.8989     3.8989    -0.0000
 78 C      6.1068     6.0000    -0.1068     3.8737     3.8737     0.0000
 79 C      6.1847     6.0000    -0.1847     3.9192     3.9192    -0.0000
 80 H      0.9216     1.0000     0.0784     0.9738     0.9738    -0.0000
 81 H      0.9100     1.0000     0.0900     0.9752     0.9752    -0.0000
 82 H      0.9707     1.0000     0.0293     0.9972     0.9972    -0.0000
 83 H      0.8977     1.0000     0.1023     0.9728     0.9728    -0.0000
 84 H      0.9137     1.0000     0.0863     0.9746     0.9746    -0.0000
 85 H      0.9190     1.0000     0.0810     0.9762     0.9762    -0.0000
 86 H      0.9219     1.0000     0.0781     0.9774     0.9774     0.0000
 87 H      0.9184     1.0000     0.0816     0.9754     0.9754     0.0000
 88 H      0.9123     1.0000     0.0877     0.9736     0.9736    -0.0000
 89 H      0.9219     1.0000     0.0781     0.9776     0.9776    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9770 B(  0-C ,  4-C ) :   0.9700 B(  0-C ,  5-H ) :   0.9892 
B(  0-C ,  6-H ) :   0.9931 B(  1-C ,  2-C ) :   0.9705 B(  1-C ,  7-H ) :   0.9892 
B(  1-C ,  8-H ) :   0.9962 B(  2-C ,  3-C ) :   0.9655 B(  2-C ,  9-H ) :   0.9908 
B(  2-C , 10-H ) :   0.9990 B(  3-C ,  4-C ) :   0.9697 B(  3-C , 11-H ) :   0.9902 
B(  3-C , 12-H ) :   0.9967 B(  4-C , 13-H ) :   0.9922 B(  4-C , 14-H ) :   0.9928 
B( 15-C , 16-C ) :   0.9735 B( 15-C , 19-C ) :   0.9717 B( 15-C , 20-H ) :   0.9933 
B( 15-C , 21-H ) :   0.9925 B( 16-C , 17-C ) :   0.9740 B( 16-C , 22-H ) :   0.9907 
B( 16-C , 23-H ) :   0.9925 B( 17-C , 18-C ) :   0.9623 B( 17-C , 24-H ) :   0.9888 
B( 17-C , 25-H ) :   1.0026 B( 18-C , 19-C ) :   0.9618 B( 18-C , 26-H ) :   0.9938 
B( 18-C , 27-H ) :   0.9944 B( 19-C , 28-H ) :   0.9962 B( 19-C , 29-H ) :   0.9918 
B( 30-C , 31-C ) :   0.9852 B( 30-C , 34-C ) :   0.9717 B( 30-C , 35-H ) :   0.9943 
B( 30-C , 36-H ) :   0.9956 B( 31-C , 32-C ) :   0.9659 B( 31-C , 37-H ) :   0.9913 
B( 31-C , 38-H ) :   0.9918 B( 32-C , 33-C ) :   0.9718 B( 32-C , 39-H ) :   0.9904 
B( 32-C , 40-H ) :   0.9867 B( 33-C , 34-C ) :   0.9762 B( 33-C , 41-H ) :   0.9880 
B( 33-C , 42-H ) :   0.9969 B( 34-C , 43-H ) :   0.9906 B( 34-C , 44-H ) :   0.9955 
B( 45-C , 46-C ) :   0.9599 B( 45-C , 49-C ) :   0.9588 B( 45-C , 50-H ) :   0.9815 
B( 45-C , 51-H ) :   1.0000 B( 46-C , 47-C ) :   0.9792 B( 46-C , 52-H ) :   1.0039 
B( 46-C , 53-H ) :   0.9938 B( 47-C , 48-C ) :   0.9847 B( 47-C , 54-H ) :   0.9948 
B( 47-C , 55-H ) :   0.9849 B( 48-C , 49-C ) :   0.9708 B( 48-C , 56-H ) :   0.9996 
B( 48-C , 57-H ) :   0.9687 B( 49-C , 58-H ) :   0.9879 B( 49-C , 59-H ) :   0.9886 
B( 60-C , 61-C ) :   0.9730 B( 60-C , 64-C ) :   0.9759 B( 60-C , 65-H ) :   0.9998 
B( 60-C , 66-H ) :   0.9866 B( 61-C , 62-C ) :   0.9759 B( 61-C , 67-H ) :   0.9958 
B( 61-C , 68-H ) :   0.9906 B( 62-C , 63-C ) :   0.9543 B( 62-C , 69-H ) :   1.0010 
B( 62-C , 70-H ) :   0.9802 B( 63-C , 64-C ) :   0.9742 B( 63-C , 71-H ) :   0.9879 
B( 63-C , 72-H ) :   0.9911 B( 64-C , 73-H ) :   0.9915 B( 64-C , 74-H ) :   0.9978 
B( 75-C , 76-C ) :   0.9561 B( 75-C , 79-C ) :   0.9765 B( 75-C , 80-H ) :   0.9966 
B( 75-C , 81-H ) :   0.9923 B( 76-C , 77-C ) :   0.9628 B( 76-C , 82-H ) :   1.0004 
B( 76-C , 83-H ) :   0.9803 B( 77-C , 78-C ) :   0.9595 B( 77-C , 84-H ) :   0.9986 
B( 77-C , 85-H ) :   0.9925 B( 78-C , 79-C ) :   0.9783 B( 78-C , 86-H ) :   0.9921 
B( 78-C , 87-H ) :   0.9941 B( 79-C , 88-H ) :   0.9885 B( 79-C , 89-H ) :   0.9950 


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

Total SCF time: 0 days 0 hours 3 min 59 sec 

Total time                  ....     239.315 sec
Sum of individual times     ....     235.322 sec  ( 98.3%)

Fock matrix formation       ....     220.666 sec  ( 92.2%)
  Split-RI-J                ....      20.475 sec  (  9.3% of F)
  Chain of spheres X        ....     199.263 sec  ( 90.3% of F)
Diagonalization             ....       2.149 sec  (  0.9%)
Density matrix formation    ....       0.338 sec  (  0.1%)
Population analysis         ....       0.617 sec  (  0.3%)
Initial guess               ....       1.940 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.752 sec  (  0.7%)
SOSCF solution              ....       2.030 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.4 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.818 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 (    1.679 sec)
  Aux angular momentum 1               ... done (    2.612 sec)
  Aux angular momentum 2               ... done (    2.747 sec)
  Aux angular momentum 3               ... done (    1.817 sec)
  Aux angular momentum 4               ... done (    0.740 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.943 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     0.753 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     6.491 sec

  Phase 2 completed in     7.863 sec
RI-Integral transformation completed in    17.814 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 =  1240.752 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068435595 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                  ...    24116
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6521e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5133e-02 (   9.2 sec)
     CP-SCF ITERATION   2:   7.7963e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.4618e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.0294e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   1.0114e-04 (   9.3 sec)
     CP-SCF ITERATION   6:   3.2062e-05 (   9.4 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                  ...   403740
Total number of batches                      ...     6349
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4486
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 :   -0.150569
   1 C :   -0.109803
   2 C :   -0.180812
   3 C :   -0.144682
   4 C :   -0.196007
   5 H :    0.090226
   6 H :    0.081457
   7 H :    0.086102
   8 H :    0.033798
   9 H :    0.091500
  10 H :    0.083567
  11 H :    0.081107
  12 H :    0.061756
  13 H :    0.086381
  14 H :    0.080507
  15 C :   -0.164387
  16 C :   -0.150297
  17 C :   -0.183581
  18 C :   -0.129946
  19 C :   -0.195572
  20 H :    0.083882
  21 H :    0.087645
  22 H :    0.085575
  23 H :    0.088733
  24 H :    0.089680
  25 H :    0.056469
  26 H :    0.077350
  27 H :    0.073498
  28 H :    0.086758
  29 H :    0.091756
  30 C :   -0.160219
  31 C :   -0.157178
  32 C :   -0.148488
  33 C :   -0.188898
  34 C :   -0.167977
  35 H :    0.081419
  36 H :    0.085782
  37 H :    0.081163
  38 H :    0.088420
  39 H :    0.085926
  40 H :    0.057097
  41 H :    0.101069
  42 H :    0.076995
  43 H :    0.084373
  44 H :    0.083432
  45 C :   -0.174585
  46 C :   -0.162445
  47 C :   -0.175558
  48 C :   -0.158342
  49 C :   -0.211535
  50 H :    0.106489
  51 H :    0.077378
  52 H :    0.087263
  53 H :    0.083488
  54 H :    0.088180
  55 H :    0.094648
  56 H :    0.055618
  57 H :    0.116715
  58 H :    0.093236
  59 H :    0.084581
  60 C :   -0.169971
  61 C :   -0.196019
  62 C :   -0.111425
  63 C :   -0.155788
  64 C :   -0.200970
  65 H :    0.077142
  66 H :    0.102439
  67 H :    0.087865
  68 H :    0.094707
  69 H :    0.034275
  70 H :    0.094675
  71 H :    0.093440
  72 H :    0.083257
  73 H :    0.081254
  74 H :    0.084033
  75 C :   -0.176595
  76 C :   -0.149701
  77 C :   -0.197397
  78 C :   -0.114481
  79 C :   -0.192267
  80 H :    0.082224
  81 H :    0.093758
  82 H :    0.032738
  83 H :    0.106281
  84 H :    0.090151
  85 H :    0.085197
  86 H :    0.082070
  87 H :    0.085642
  88 H :    0.091372
  89 H :    0.081954
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243306
   1 C :   -0.242310
   2 C :   -0.247176
   3 C :   -0.250183
   4 C :   -0.240671
   5 H :    0.123858
   6 H :    0.123562
   7 H :    0.121992
   8 H :    0.123696
   9 H :    0.126391
  10 H :    0.117111
  11 H :    0.126157
  12 H :    0.118330
  13 H :    0.125074
  14 H :    0.119506
  15 C :   -0.249918
  16 C :   -0.246585
  17 C :   -0.241159
  18 C :   -0.264993
  19 C :   -0.238967
  20 H :    0.126907
  21 H :    0.123078
  22 H :    0.127246
  23 H :    0.124454
  24 H :    0.121359
  25 H :    0.122584
  26 H :    0.123037
  27 H :    0.127660
  28 H :    0.123991
  29 H :    0.123936
  30 C :   -0.262583
  31 C :   -0.239136
  32 C :   -0.242029
  33 C :   -0.250252
  34 C :   -0.240614
  35 H :    0.127237
  36 H :    0.123379
  37 H :    0.125220
  38 H :    0.121791
  39 H :    0.123566
  40 H :    0.117893
  41 H :    0.117987
  42 H :    0.130457
  43 H :    0.125826
  44 H :    0.120397
  45 C :   -0.259002
  46 C :   -0.235970
  47 C :   -0.249327
  48 C :   -0.244627
  49 C :   -0.250894
  50 H :    0.124754
  51 H :    0.130711
  52 H :    0.120659
  53 H :    0.119986
  54 H :    0.121928
  55 H :    0.112049
  56 H :    0.132264
  57 H :    0.127930
  58 H :    0.128459
  59 H :    0.117693
  60 C :   -0.239838
  61 C :   -0.233761
  62 C :   -0.243251
  63 C :   -0.241457
  64 C :   -0.251107
  65 H :    0.115827
  66 H :    0.118774
  67 H :    0.119300
  68 H :    0.125201
  69 H :    0.113538
  70 H :    0.130569
  71 H :    0.122292
  72 H :    0.121771
  73 H :    0.120108
  74 H :    0.122147
  75 C :   -0.228394
  76 C :   -0.248035
  77 C :   -0.245565
  78 C :   -0.254651
  79 C :   -0.245411
  80 H :    0.125166
  81 H :    0.108613
  82 H :    0.127075
  83 H :    0.120153
  84 H :    0.128110
  85 H :    0.117719
  86 H :    0.123785
  87 H :    0.129624
  88 H :    0.118649
  89 H :    0.122633

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773197  s :     2.773197
      pz      :     1.002831  p :     3.001923
      px      :     0.998919
      py      :     1.000172
      dz2     :     0.093274  d :     0.420810
      dxz     :     0.104344
      dyz     :     0.048410
      dx2y2   :     0.106406
      dxy     :     0.068376
      f0      :     0.005571  f :     0.047376
      f+1     :     0.007397
      f-1     :     0.007119
      f+2     :     0.005172
      f-2     :     0.008644
      f+3     :     0.005586
      f-3     :     0.007888
  1 C s       :     2.774371  s :     2.774371
      pz      :     1.002554  p :     2.998334
      px      :     0.991553
      py      :     1.004227
      dz2     :     0.080756  d :     0.423100
      dxz     :     0.091297
      dyz     :     0.094494
      dx2y2   :     0.056354
      dxy     :     0.100200
      f0      :     0.008872  f :     0.046506
      f+1     :     0.007295
      f-1     :     0.004332
      f+2     :     0.008664
      f-2     :     0.006195
      f+3     :     0.005073
      f-3     :     0.006075
  2 C s       :     2.766980  s :     2.766980
      pz      :     0.999865  p :     3.003023
      px      :     0.998997
      py      :     1.004161
      dz2     :     0.088475  d :     0.429681
      dxz     :     0.097299
      dyz     :     0.073954
      dx2y2   :     0.076904
      dxy     :     0.093050
      f0      :     0.004551  f :     0.047492
      f+1     :     0.009543
      f-1     :     0.005853
      f+2     :     0.006888
      f-2     :     0.007765
      f+3     :     0.008249
      f-3     :     0.004643
  3 C s       :     2.766102  s :     2.766102
      pz      :     1.002793  p :     3.003160
      px      :     0.998179
      py      :     1.002189
      dz2     :     0.082375  d :     0.432775
      dxz     :     0.108523
      dyz     :     0.081391
      dx2y2   :     0.104899
      dxy     :     0.055587
      f0      :     0.009339  f :     0.048147
      f+1     :     0.007128
      f-1     :     0.004901
      f+2     :     0.006787
      f-2     :     0.008111
      f+3     :     0.005001
      f-3     :     0.006880
  4 C s       :     2.776916  s :     2.776916
      pz      :     0.995133  p :     2.996558
      px      :     0.997936
      py      :     1.003490
      dz2     :     0.094169  d :     0.420580
      dxz     :     0.069632
      dyz     :     0.082371
      dx2y2   :     0.067974
      dxy     :     0.106434
      f0      :     0.005652  f :     0.046617
      f+1     :     0.006525
      f-1     :     0.007537
      f+2     :     0.008350
      f-2     :     0.005095
      f+3     :     0.008253
      f-3     :     0.005205
  5 H s       :     0.813896  s :     0.813896
      pz      :     0.012836  p :     0.062246
      px      :     0.013191
      py      :     0.036218
  6 H s       :     0.811026  s :     0.811026
      pz      :     0.029791  p :     0.065412
      px      :     0.019106
      py      :     0.016514
  7 H s       :     0.815796  s :     0.815796
      pz      :     0.014911  p :     0.062212
      px      :     0.026565
      py      :     0.020736
  8 H s       :     0.809827  s :     0.809827
      pz      :     0.021442  p :     0.066477
      px      :     0.016271
      py      :     0.028764
  9 H s       :     0.813607  s :     0.813607
      pz      :     0.014237  p :     0.060002
      px      :     0.017176
      py      :     0.028589
 10 H s       :     0.813902  s :     0.813902
      pz      :     0.032015  p :     0.068987
      px      :     0.016530
      py      :     0.020442
 11 H s       :     0.810664  s :     0.810664
      pz      :     0.016605  p :     0.063179
      px      :     0.013704
      py      :     0.032871
 12 H s       :     0.815983  s :     0.815983
      pz      :     0.019743  p :     0.065686
      px      :     0.029910
      py      :     0.016033
 13 H s       :     0.812557  s :     0.812557
      pz      :     0.029346  p :     0.062370
      px      :     0.013628
      py      :     0.019396
 14 H s       :     0.816532  s :     0.816532
      pz      :     0.013622  p :     0.063962
      px      :     0.023895
      py      :     0.026445
 15 C s       :     2.775832  s :     2.775832
      pz      :     0.974792  p :     2.993680
      px      :     1.009231
      py      :     1.009658
      dz2     :     0.072541  d :     0.432890
      dxz     :     0.102540
      dyz     :     0.096112
      dx2y2   :     0.079505
      dxy     :     0.082192
      f0      :     0.009989  f :     0.047517
      f+1     :     0.006787
      f-1     :     0.004297
      f+2     :     0.007046
      f-2     :     0.005969
      f+3     :     0.008220
      f-3     :     0.005207
 16 C s       :     2.773332  s :     2.773332
      pz      :     0.975318  p :     2.998760
      px      :     1.010319
      py      :     1.013123
      dz2     :     0.084624  d :     0.426954
      dxz     :     0.115510
      dyz     :     0.061931
      dx2y2   :     0.099572
      dxy     :     0.065317
      f0      :     0.008509  f :     0.047539
      f+1     :     0.006624
      f-1     :     0.006421
      f+2     :     0.004566
      f-2     :     0.007853
      f+3     :     0.007157
      f-3     :     0.006409
 17 C s       :     2.773775  s :     2.773775
      pz      :     0.983676  p :     2.993809
      px      :     0.996455
      py      :     1.013678
      dz2     :     0.104773  d :     0.426822
      dxz     :     0.094345
      dyz     :     0.074212
      dx2y2   :     0.054055
      dxy     :     0.099436
      f0      :     0.006588  f :     0.046753
      f+1     :     0.010951
      f-1     :     0.005162
      f+2     :     0.008550
      f-2     :     0.006090
      f+3     :     0.004546
      f-3     :     0.004866
 18 C s       :     2.750831  s :     2.750831
      pz      :     0.993023  p :     3.006413
      px      :     1.009929
      py      :     1.003461
      dz2     :     0.064499  d :     0.455312
      dxz     :     0.108018
      dyz     :     0.113674
      dx2y2   :     0.087595
      dxy     :     0.081526
      f0      :     0.007176  f :     0.052437
      f+1     :     0.012506
      f-1     :     0.003598
      f+2     :     0.007545
      f-2     :     0.007165
      f+3     :     0.008131
      f-3     :     0.006315
 19 C s       :     2.778191  s :     2.778191
      pz      :     0.988249  p :     2.994321
      px      :     0.993844
      py      :     1.012228
      dz2     :     0.110836  d :     0.420575
      dxz     :     0.095240
      dyz     :     0.062884
      dx2y2   :     0.078844
      dxy     :     0.072771
      f0      :     0.006048  f :     0.045879
      f+1     :     0.009609
      f-1     :     0.007637
      f+2     :     0.006307
      f-2     :     0.007422
      f+3     :     0.003276
      f-3     :     0.005581
 20 H s       :     0.814168  s :     0.814168
      pz      :     0.016385  p :     0.058925
      px      :     0.021495
      py      :     0.021045
 21 H s       :     0.813569  s :     0.813569
      pz      :     0.020391  p :     0.063353
      px      :     0.013322
      py      :     0.029640
 22 H s       :     0.812673  s :     0.812673
      pz      :     0.022854  p :     0.060081
      px      :     0.021142
      py      :     0.016085
 23 H s       :     0.811362  s :     0.811362
      pz      :     0.014700  p :     0.064184
      px      :     0.014370
      py      :     0.035114
 24 H s       :     0.815386  s :     0.815386
      pz      :     0.012942  p :     0.063255
      px      :     0.027570
      py      :     0.022743
 25 H s       :     0.813611  s :     0.813611
      pz      :     0.017849  p :     0.063804
      px      :     0.015731
      py      :     0.030225
 26 H s       :     0.809329  s :     0.809329
      pz      :     0.020637  p :     0.067634
      px      :     0.017178
      py      :     0.029819
 27 H s       :     0.808076  s :     0.808076
      pz      :     0.023040  p :     0.064264
      px      :     0.014765
      py      :     0.026459
 28 H s       :     0.813429  s :     0.813429
      pz      :     0.013218  p :     0.062580
      px      :     0.014721
      py      :     0.034641
 29 H s       :     0.815964  s :     0.815964
      pz      :     0.013210  p :     0.060100
      px      :     0.028816
      py      :     0.018074
 30 C s       :     2.757946  s :     2.757946
      pz      :     0.989951  p :     2.999826
      px      :     1.008754
      py      :     1.001121
      dz2     :     0.091939  d :     0.453950
      dxz     :     0.088203
      dyz     :     0.112714
      dx2y2   :     0.094699
      dxy     :     0.066395
      f0      :     0.010749  f :     0.050862
      f+1     :     0.007970
      f-1     :     0.006996
      f+2     :     0.006176
      f-2     :     0.006487
      f+3     :     0.006086
      f-3     :     0.006398
 31 C s       :     2.765607  s :     2.765607
      pz      :     0.979123  p :     2.996090
      px      :     1.010975
      py      :     1.005992
      dz2     :     0.077015  d :     0.429666
      dxz     :     0.069291
      dyz     :     0.113677
      dx2y2   :     0.089011
      dxy     :     0.080671
      f0      :     0.008609  f :     0.047773
      f+1     :     0.006334
      f-1     :     0.006248
      f+2     :     0.005063
      f-2     :     0.008223
      f+3     :     0.005859
      f-3     :     0.007436
 32 C s       :     2.773126  s :     2.773126
      pz      :     0.995217  p :     3.006005
      px      :     1.007571
      py      :     1.003218
      dz2     :     0.113490  d :     0.416483
      dxz     :     0.066443
      dyz     :     0.087435
      dx2y2   :     0.082015
      dxy     :     0.067100
      f0      :     0.006594  f :     0.046414
      f+1     :     0.008072
      f-1     :     0.009144
      f+2     :     0.006543
      f-2     :     0.007312
      f+3     :     0.006600
      f-3     :     0.002148
 33 C s       :     2.768872  s :     2.768872
      pz      :     0.991319  p :     3.002528
      px      :     1.007860
      py      :     1.003349
      dz2     :     0.064774  d :     0.430971
      dxz     :     0.107099
      dyz     :     0.106884
      dx2y2   :     0.063698
      dxy     :     0.088516
      f0      :     0.007473  f :     0.047881
      f+1     :     0.005563
      f-1     :     0.008921
      f+2     :     0.006249
      f-2     :     0.007303
      f+3     :     0.003749
      f-3     :     0.008623
 34 C s       :     2.775719  s :     2.775719
      pz      :     0.996856  p :     2.989656
      px      :     0.996303
      py      :     0.996497
      dz2     :     0.107972  d :     0.428411
      dxz     :     0.080083
      dyz     :     0.092712
      dx2y2   :     0.080366
      dxy     :     0.067277
      f0      :     0.006868  f :     0.046828
      f+1     :     0.008826
      f-1     :     0.010592
      f+2     :     0.005654
      f-2     :     0.005793
      f+3     :     0.006167
      f-3     :     0.002928
 35 H s       :     0.812248  s :     0.812248
      pz      :     0.018739  p :     0.060515
      px      :     0.013949
      py      :     0.027826
 36 H s       :     0.810787  s :     0.810787
      pz      :     0.016951  p :     0.065835
      px      :     0.032476
      py      :     0.016408
 37 H s       :     0.809132  s :     0.809132
      pz      :     0.024249  p :     0.065648
      px      :     0.016151
      py      :     0.025248
 38 H s       :     0.812659  s :     0.812659
      pz      :     0.016048  p :     0.065550
      px      :     0.032993
      py      :     0.016509
 39 H s       :     0.811857  s :     0.811857
      pz      :     0.013999  p :     0.064578
      px      :     0.019073
      py      :     0.031506
 40 H s       :     0.814245  s :     0.814245
      pz      :     0.015466  p :     0.067862
      px      :     0.037907
      py      :     0.014490
 41 H s       :     0.814582  s :     0.814582
      pz      :     0.024767  p :     0.067431
      px      :     0.023322
      py      :     0.019342
 42 H s       :     0.809711  s :     0.809711
      pz      :     0.018734  p :     0.059831
      px      :     0.023794
      py      :     0.017304
 43 H s       :     0.817248  s :     0.817248
      pz      :     0.012882  p :     0.056926
      px      :     0.032186
      py      :     0.011858
 44 H s       :     0.813099  s :     0.813099
      pz      :     0.015316  p :     0.066504
      px      :     0.019948
      py      :     0.031240
 45 C s       :     2.784957  s :     2.784957
      pz      :     1.013872  p :     3.009784
      px      :     0.990073
      py      :     1.005839
      dz2     :     0.073141  d :     0.418036
      dxz     :     0.080426
      dyz     :     0.093604
      dx2y2   :     0.077218
      dxy     :     0.093647
      f0      :     0.005784  f :     0.046225
      f+1     :     0.005441
      f-1     :     0.007511
      f+2     :     0.006064
      f-2     :     0.007388
      f+3     :     0.005660
      f-3     :     0.008378
 46 C s       :     2.793546  s :     2.793546
      pz      :     1.001636  p :     2.989675
      px      :     0.994036
      py      :     0.994003
      dz2     :     0.104951  d :     0.410306
      dxz     :     0.078544
      dyz     :     0.044173
      dx2y2   :     0.081030
      dxy     :     0.101608
      f0      :     0.005097  f :     0.042443
      f+1     :     0.006845
      f-1     :     0.004247
      f+2     :     0.005394
      f-2     :     0.007838
      f+3     :     0.008050
      f-3     :     0.004971
 47 C s       :     2.764317  s :     2.764317
      pz      :     1.007072  p :     3.014387
      px      :     1.001188
      py      :     1.006127
      dz2     :     0.064792  d :     0.422858
      dxz     :     0.078630
      dyz     :     0.109251
      dx2y2   :     0.100554
      dxy     :     0.069631
      f0      :     0.005956  f :     0.047765
      f+1     :     0.005091
      f-1     :     0.007584
      f+2     :     0.007573
      f-2     :     0.006679
      f+3     :     0.008085
      f-3     :     0.006799
 48 C s       :     2.801261  s :     2.801261
      pz      :     1.014797  p :     2.997377
      px      :     0.976903
      py      :     1.005677
      dz2     :     0.092899  d :     0.402913
      dxz     :     0.045951
      dyz     :     0.059280
      dx2y2   :     0.087567
      dxy     :     0.117215
      f0      :     0.006308  f :     0.043076
      f+1     :     0.002801
      f-1     :     0.006224
      f+2     :     0.006518
      f-2     :     0.005358
      f+3     :     0.008678
      f-3     :     0.007189
 49 C s       :     2.794346  s :     2.794346
      pz      :     1.004342  p :     2.996189
      px      :     0.977012
      py      :     1.014834
      dz2     :     0.087711  d :     0.416034
      dxz     :     0.102778
      dyz     :     0.054128
      dx2y2   :     0.108249
      dxy     :     0.063169
      f0      :     0.005085  f :     0.044325
      f+1     :     0.007524
      f-1     :     0.005440
      f+2     :     0.007269
      f-2     :     0.005395
      f+3     :     0.005817
      f-3     :     0.007796
 50 H s       :     0.813526  s :     0.813526
      pz      :     0.026995  p :     0.061720
      px      :     0.014817
      py      :     0.019907
 51 H s       :     0.811766  s :     0.811766
      pz      :     0.016703  p :     0.057523
      px      :     0.026022
      py      :     0.014797
 52 H s       :     0.816345  s :     0.816345
      pz      :     0.014130  p :     0.062995
      px      :     0.018075
      py      :     0.030790
 53 H s       :     0.819353  s :     0.819353
      pz      :     0.034693  p :     0.060661
      px      :     0.013779
      py      :     0.012189
 54 H s       :     0.811052  s :     0.811052
      pz      :     0.025031  p :     0.067020
      px      :     0.017071
      py      :     0.024918
 55 H s       :     0.814749  s :     0.814749
      pz      :     0.021727  p :     0.073201
      px      :     0.034293
      py      :     0.017181
 56 H s       :     0.805814  s :     0.805814
      pz      :     0.034741  p :     0.061922
      px      :     0.012199
      py      :     0.014982
 57 H s       :     0.815889  s :     0.815889
      pz      :     0.013072  p :     0.056181
      px      :     0.024008
      py      :     0.019101
 58 H s       :     0.820444  s :     0.820444
      pz      :     0.025265  p :     0.051097
      px      :     0.016180
      py      :     0.009651
 59 H s       :     0.813762  s :     0.813762
      pz      :     0.016209  p :     0.068545
      px      :     0.016258
      py      :     0.036078
 60 C s       :     2.768695  s :     2.768695
      pz      :     0.999707  p :     3.016192
      px      :     1.011506
      py      :     1.004979
      dz2     :     0.096190  d :     0.410109
      dxz     :     0.098000
      dyz     :     0.072498
      dx2y2   :     0.078567
      dxy     :     0.064855
      f0      :     0.007455  f :     0.044843
      f+1     :     0.006404
      f-1     :     0.010427
      f+2     :     0.005391
      f-2     :     0.004731
      f+3     :     0.006592
      f-3     :     0.003843
 61 C s       :     2.782747  s :     2.782747
      pz      :     0.994925  p :     2.998105
      px      :     1.003557
      py      :     0.999624
      dz2     :     0.075083  d :     0.409256
      dxz     :     0.076839
      dyz     :     0.099478
      dx2y2   :     0.070761
      dxy     :     0.087096
      f0      :     0.006006  f :     0.043652
      f+1     :     0.005245
      f-1     :     0.008013
      f+2     :     0.005923
      f-2     :     0.006995
      f+3     :     0.004123
      f-3     :     0.007347
 62 C s       :     2.780397  s :     2.780397
      pz      :     0.994680  p :     3.002257
      px      :     0.997328
      py      :     1.010250
      dz2     :     0.118688  d :     0.416055
      dxz     :     0.059878
      dyz     :     0.092534
      dx2y2   :     0.062894
      dxy     :     0.082062
      f0      :     0.007257  f :     0.044542
      f+1     :     0.008059
      f-1     :     0.008155
      f+2     :     0.005861
      f-2     :     0.007495
      f+3     :     0.005044
      f-3     :     0.002671
 63 C s       :     2.775173  s :     2.775173
      pz      :     0.995990  p :     3.010317
      px      :     1.010190
      py      :     1.004138
      dz2     :     0.069655  d :     0.410439
      dxz     :     0.087510
      dyz     :     0.102584
      dx2y2   :     0.055440
      dxy     :     0.095250
      f0      :     0.009477  f :     0.045528
      f+1     :     0.005823
      f-1     :     0.006040
      f+2     :     0.003685
      f-2     :     0.007948
      f+3     :     0.006432
      f-3     :     0.006123
 64 C s       :     2.779785  s :     2.779785
      pz      :     0.990127  p :     2.989312
      px      :     1.000900
      py      :     0.998285
      dz2     :     0.095489  d :     0.435837
      dxz     :     0.071728
      dyz     :     0.114382
      dx2y2   :     0.088288
      dxy     :     0.065950
      f0      :     0.008266  f :     0.046173
      f+1     :     0.008859
      f-1     :     0.006012
      f+2     :     0.007089
      f-2     :     0.005266
      f+3     :     0.004453
      f-3     :     0.006228
 65 H s       :     0.811094  s :     0.811094
      pz      :     0.017129  p :     0.073078
      px      :     0.021322
      py      :     0.034627
 66 H s       :     0.815208  s :     0.815208
      pz      :     0.019718  p :     0.066018
      px      :     0.030643
      py      :     0.015657
 67 H s       :     0.814045  s :     0.814045
      pz      :     0.028045  p :     0.066655
      px      :     0.017834
      py      :     0.020776
 68 H s       :     0.814381  s :     0.814381
      pz      :     0.015130  p :     0.060418
      px      :     0.029535
      py      :     0.015753
 69 H s       :     0.812630  s :     0.812630
      pz      :     0.017008  p :     0.073832
      px      :     0.024279
      py      :     0.032545
 70 H s       :     0.814682  s :     0.814682
      pz      :     0.011114  p :     0.054750
      px      :     0.031682
      py      :     0.011954
 71 H s       :     0.808796  s :     0.808796
      pz      :     0.023698  p :     0.068912
      px      :     0.021250
      py      :     0.023964
 72 H s       :     0.810248  s :     0.810248
      pz      :     0.018816  p :     0.067981
      px      :     0.025481
      py      :     0.023684
 73 H s       :     0.818148  s :     0.818148
      pz      :     0.013530  p :     0.061744
      px      :     0.032224
      py      :     0.015990
 74 H s       :     0.816879  s :     0.816879
      pz      :     0.020013  p :     0.060974
      px      :     0.013045
      py      :     0.027915
 75 C s       :     2.786358  s :     2.786358
      pz      :     0.990791  p :     2.996534
      px      :     0.989132
      py      :     1.016611
      dz2     :     0.085692  d :     0.403452
      dxz     :     0.100106
      dyz     :     0.062267
      dx2y2   :     0.090011
      dxy     :     0.065375
      f0      :     0.006449  f :     0.042049
      f+1     :     0.007605
      f-1     :     0.005287
      f+2     :     0.005659
      f-2     :     0.005508
      f+3     :     0.004450
      f-3     :     0.007091
 76 C s       :     2.784838  s :     2.784838
      pz      :     1.002960  p :     3.008301
      px      :     0.995579
      py      :     1.009763
      dz2     :     0.089639  d :     0.410302
      dxz     :     0.092240
      dyz     :     0.082114
      dx2y2   :     0.062837
      dxy     :     0.083472
      f0      :     0.008344  f :     0.044593
      f+1     :     0.009453
      f-1     :     0.005643
      f+2     :     0.005860
      f-2     :     0.004842
      f+3     :     0.005572
      f-3     :     0.004880
 77 C s       :     2.780377  s :     2.780377
      pz      :     0.991585  p :     2.995786
      px      :     0.995203
      py      :     1.008998
      dz2     :     0.099097  d :     0.422880
      dxz     :     0.101747
      dyz     :     0.079190
      dx2y2   :     0.050569
      dxy     :     0.092276
      f0      :     0.007491  f :     0.046523
      f+1     :     0.010532
      f-1     :     0.006494
      f+2     :     0.006154
      f-2     :     0.005837
      f+3     :     0.006162
      f-3     :     0.003853
 78 C s       :     2.757783  s :     2.757783
      pz      :     1.003397  p :     3.003925
      px      :     0.998458
      py      :     1.002070
      dz2     :     0.069595  d :     0.441968
      dxz     :     0.098328
      dyz     :     0.103532
      dx2y2   :     0.105038
      dxy     :     0.065475
      f0      :     0.008857  f :     0.050974
      f+1     :     0.011014
      f-1     :     0.002619
      f+2     :     0.008192
      f-2     :     0.005686
      f+3     :     0.004057
      f-3     :     0.010550
 79 C s       :     2.767361  s :     2.767361
      pz      :     0.995856  p :     3.005170
      px      :     0.989400
      py      :     1.019915
      dz2     :     0.111087  d :     0.425805
      dxz     :     0.098053
      dyz     :     0.061987
      dx2y2   :     0.036335
      dxy     :     0.118343
      f0      :     0.007345  f :     0.047075
      f+1     :     0.008763
      f-1     :     0.007078
      f+2     :     0.008682
      f-2     :     0.006491
      f+3     :     0.005895
      f-3     :     0.002822
 80 H s       :     0.816447  s :     0.816447
      pz      :     0.013122  p :     0.058387
      px      :     0.012722
      py      :     0.032543
 81 H s       :     0.819353  s :     0.819353
      pz      :     0.031990  p :     0.072033
      px      :     0.017513
      py      :     0.022530
 82 H s       :     0.813373  s :     0.813373
      pz      :     0.015807  p :     0.059551
      px      :     0.013822
      py      :     0.029922
 83 H s       :     0.815216  s :     0.815216
      pz      :     0.016700  p :     0.064631
      px      :     0.021732
      py      :     0.026199
 84 H s       :     0.812990  s :     0.812990
      pz      :     0.011800  p :     0.058900
      px      :     0.017525
      py      :     0.029575
 85 H s       :     0.814528  s :     0.814528
      pz      :     0.020578  p :     0.067753
      px      :     0.018731
      py      :     0.028445
 86 H s       :     0.809288  s :     0.809288
      pz      :     0.018600  p :     0.066927
      px      :     0.015401
      py      :     0.032926
 87 H s       :     0.804878  s :     0.804878
      pz      :     0.022738  p :     0.065498
      px      :     0.015025
      py      :     0.027735
 88 H s       :     0.815498  s :     0.815498
      pz      :     0.013921  p :     0.065853
      px      :     0.022619
      py      :     0.029313
 89 H s       :     0.811849  s :     0.811849
      pz      :     0.014670  p :     0.065518
      px      :     0.023212
      py      :     0.027635


                      *****************************
                      * 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      6.1506     6.0000    -0.1506     4.0097     3.6908     0.3189
  1 C      6.1098     6.0000    -0.1098     3.9950     3.6751     0.3199
  2 C      6.1808     6.0000    -0.1808     4.0207     3.7004     0.3203
  3 C      6.1447     6.0000    -0.1447     3.9904     3.6739     0.3165
  4 C      6.1960     6.0000    -0.1960     4.0095     3.6868     0.3227
  5 H      0.9098     1.0000     0.0902     0.9837     0.9316     0.0521
  6 H      0.9185     1.0000     0.0815     0.9889     0.9376     0.0513
  7 H      0.9139     1.0000     0.0861     0.9845     0.9324     0.0520
  8 H      0.9662     1.0000     0.0338     1.0103     0.9534     0.0569
  9 H      0.9085     1.0000     0.0915     0.9862     0.9334     0.0528
 10 H      0.9164     1.0000     0.0836     0.9850     0.9332     0.0518
 11 H      0.9189     1.0000     0.0811     0.9872     0.9347     0.0525
 12 H      0.9382     1.0000     0.0618     0.9995     0.9453     0.0542
 13 H      0.9136     1.0000     0.0864     0.9857     0.9332     0.0525
 14 H      0.9195     1.0000     0.0805     0.9866     0.9334     0.0533
 15 C      6.1644     6.0000    -0.1644     3.9961     3.6776     0.3185
 16 C      6.1503     6.0000    -0.1503     4.0093     3.6920     0.3174
 17 C      6.1836     6.0000    -0.1836     4.0174     3.6930     0.3244
 18 C      6.1299     6.0000    -0.1299     3.9590     3.6506     0.3083
 19 C      6.1956     6.0000    -0.1956     4.0192     3.6952     0.3241
 20 H      0.9161     1.0000     0.0839     0.9849     0.9312     0.0537
 21 H      0.9124     1.0000     0.0876     0.9839     0.9318     0.0520
 22 H      0.9144     1.0000     0.0856     0.9875     0.9345     0.0530
 23 H      0.9113     1.0000     0.0887     0.9834     0.9319     0.0515
 24 H      0.9103     1.0000     0.0897     0.9837     0.9314     0.0523
 25 H      0.9435     1.0000     0.0565     0.9932     0.9375     0.0558
 26 H      0.9227     1.0000     0.0773     0.9890     0.9383     0.0507
 27 H      0.9265     1.0000     0.0735     0.9901     0.9378     0.0524
 28 H      0.9132     1.0000     0.0868     0.9845     0.9316     0.0528
 29 H      0.9082     1.0000     0.0918     0.9822     0.9288     0.0533
 30 C      6.1602     6.0000    -0.1602     4.0153     3.7023     0.3130
 31 C      6.1572     6.0000    -0.1572     4.0182     3.7012     0.3170
 32 C      6.1485     6.0000    -0.1485     3.9731     3.6490     0.3241
 33 C      6.1889     6.0000    -0.1889     4.0185     3.6993     0.3192
 34 C      6.1680     6.0000    -0.1680     4.0077     3.6872     0.3205
 35 H      0.9186     1.0000     0.0814     0.9880     0.9349     0.0530
 36 H      0.9142     1.0000     0.0858     0.9839     0.9331     0.0508
 37 H      0.9188     1.0000     0.0812     0.9887     0.9371     0.0515
 38 H      0.9116     1.0000     0.0884     0.9849     0.9338     0.0510
 39 H      0.9141     1.0000     0.0859     0.9830     0.9311     0.0519
 40 H      0.9429     1.0000     0.0571     0.9966     0.9425     0.0541
 41 H      0.8989     1.0000     0.1011     0.9844     0.9347     0.0497
 42 H      0.9230     1.0000     0.0770     0.9826     0.9278     0.0548
 43 H      0.9156     1.0000     0.0844     0.9865     0.9321     0.0544
 44 H      0.9166     1.0000     0.0834     0.9842     0.9330     0.0512
 45 C      6.1746     6.0000    -0.1746     3.9813     3.6516     0.3297
 46 C      6.1624     6.0000    -0.1624     4.0087     3.6724     0.3363
 47 C      6.1756     6.0000    -0.1756     4.0393     3.7203     0.3189
 48 C      6.1583     6.0000    -0.1583     3.9965     3.6552     0.3413
 49 C      6.2115     6.0000    -0.2115     3.9978     3.6641     0.3336
 50 H      0.8935     1.0000     0.1065     0.9831     0.9308     0.0523
 51 H      0.9226     1.0000     0.0774     0.9905     0.9341     0.0564
 52 H      0.9127     1.0000     0.0873     0.9845     0.9310     0.0535
 53 H      0.9165     1.0000     0.0835     0.9854     0.9301     0.0553
 54 H      0.9118     1.0000     0.0882     0.9813     0.9300     0.0513
 55 H      0.9054     1.0000     0.0946     0.9950     0.9468     0.0482
 56 H      0.9444     1.0000     0.0556     0.9887     0.9300     0.0587
 57 H      0.8833     1.0000     0.1167     0.9747     0.9211     0.0537
 58 H      0.9068     1.0000     0.0932     0.9757     0.9178     0.0579
 59 H      0.9154     1.0000     0.0846     0.9902     0.9381     0.0521
 60 C      6.1700     6.0000    -0.1700     4.0079     3.6905     0.3173
 61 C      6.1960     6.0000    -0.1960     4.0421     3.7184     0.3237
 62 C      6.1114     6.0000    -0.1114     3.9609     3.6373     0.3236
 63 C      6.1558     6.0000    -0.1558     3.9728     3.6520     0.3208
 64 C      6.2010     6.0000    -0.2010     4.0207     3.6935     0.3272
 65 H      0.9229     1.0000     0.0771     0.9899     0.9394     0.0505
 66 H      0.8976     1.0000     0.1024     0.9832     0.9326     0.0505
 67 H      0.9121     1.0000     0.0879     0.9833     0.9317     0.0516
 68 H      0.9053     1.0000     0.0947     0.9827     0.9299     0.0527
 69 H      0.9657     1.0000     0.0343     1.0276     0.9755     0.0521
 70 H      0.9053     1.0000     0.0947     0.9825     0.9274     0.0551
 71 H      0.9066     1.0000     0.0934     0.9874     0.9370     0.0504
 72 H      0.9167     1.0000     0.0833     0.9920     0.9413     0.0507
 73 H      0.9187     1.0000     0.0813     0.9828     0.9293     0.0535
 74 H      0.9160     1.0000     0.0840     0.9831     0.9295     0.0535
 75 C      6.1766     6.0000    -0.1766     4.0040     3.6783     0.3256
 76 C      6.1497     6.0000    -0.1497     3.9597     3.6345     0.3252
 77 C      6.1974     6.0000    -0.1974     4.0125     3.6831     0.3295
 78 C      6.1145     6.0000    -0.1145     3.9786     3.6675     0.3111
 79 C      6.1923     6.0000    -0.1923     4.0279     3.7095     0.3184
 80 H      0.9178     1.0000     0.0822     0.9836     0.9285     0.0551
 81 H      0.9062     1.0000     0.0938     0.9844     0.9347     0.0497
 82 H      0.9673     1.0000     0.0327     1.0096     0.9504     0.0592
 83 H      0.8937     1.0000     0.1063     0.9814     0.9307     0.0507
 84 H      0.9098     1.0000     0.0902     0.9838     0.9293     0.0546
 85 H      0.9148     1.0000     0.0852     0.9856     0.9350     0.0506
 86 H      0.9179     1.0000     0.0821     0.9868     0.9360     0.0509
 87 H      0.9144     1.0000     0.0856     0.9848     0.9340     0.0508
 88 H      0.9086     1.0000     0.0914     0.9830     0.9319     0.0511
 89 H      0.9180     1.0000     0.0820     0.9871     0.9353     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9140 B(  0-C ,  4-C ) :   0.9068 B(  0-C ,  5-H ) :   0.9476 
B(  0-C ,  6-H ) :   0.9524 B(  1-C ,  2-C ) :   0.9070 B(  1-C ,  7-H ) :   0.9477 
B(  1-C ,  8-H ) :   0.9522 B(  2-C ,  3-C ) :   0.9049 B(  2-C ,  9-H ) :   0.9487 
B(  2-C , 10-H ) :   0.9581 B(  3-C ,  4-C ) :   0.9063 B(  3-C , 11-H ) :   0.9485 
B(  3-C , 12-H ) :   0.9550 B(  4-C , 13-H ) :   0.9502 B(  4-C , 14-H ) :   0.9509 
B( 15-C , 16-C ) :   0.9140 B( 15-C , 19-C ) :   0.9073 B( 15-C , 20-H ) :   0.9503 
B( 15-C , 21-H ) :   0.9511 B( 16-C , 17-C ) :   0.9099 B( 16-C , 22-H ) :   0.9485 
B( 16-C , 23-H ) :   0.9516 B( 17-C , 18-C ) :   0.9018 B( 17-C , 24-H ) :   0.9471 
B( 17-C , 25-H ) :   0.9583 B( 18-C , 19-C ) :   0.9021 B( 18-C , 26-H ) :   0.9538 
B( 18-C , 27-H ) :   0.9531 B( 19-C , 28-H ) :   0.9540 B( 19-C , 29-H ) :   0.9490 
B( 30-C , 31-C ) :   0.9261 B( 30-C , 34-C ) :   0.9100 B( 30-C , 35-H ) :   0.9521 
B( 30-C , 36-H ) :   0.9555 B( 31-C , 32-C ) :   0.8997 B( 31-C , 37-H ) :   0.9503 
B( 31-C , 38-H ) :   0.9515 B( 32-C , 33-C ) :   0.9106 B( 32-C , 39-H ) :   0.9484 
B( 32-C , 40-H ) :   0.9451 B( 33-C , 34-C ) :   0.9132 B( 33-C , 41-H ) :   0.9486 
B( 33-C , 42-H ) :   0.9529 B( 34-C , 43-H ) :   0.9471 B( 34-C , 44-H ) :   0.9549 
B( 45-C , 46-C ) :   0.8952 B( 45-C , 49-C ) :   0.8977 B( 45-C , 50-H ) :   0.9396 
B( 45-C , 51-H ) :   0.9543 B( 46-C , 47-C ) :   0.9134 B( 46-C , 52-H ) :   0.9603 
B( 46-C , 53-H ) :   0.9496 B( 47-C , 48-C ) :   0.9215 B( 47-C , 54-H ) :   0.9541 
B( 47-C , 55-H ) :   0.9476 B( 48-C , 49-C ) :   0.9016 B( 48-C , 56-H ) :   0.9522 
B( 48-C , 57-H ) :   0.9251 B( 49-C , 58-H ) :   0.9407 B( 49-C , 59-H ) :   0.9477 
B( 60-C , 61-C ) :   0.9091 B( 60-C , 64-C ) :   0.9135 B( 60-C , 65-H ) :   0.9601 
B( 60-C , 66-H ) :   0.9465 B( 61-C , 62-C ) :   0.9124 B( 61-C , 67-H ) :   0.9548 
B( 61-C , 68-H ) :   0.9484 B( 62-C , 63-C ) :   0.8907 B( 62-C , 69-H ) :   0.9606 
B( 62-C , 70-H ) :   0.9357 B( 63-C , 64-C ) :   0.9100 B( 63-C , 71-H ) :   0.9474 
B( 63-C , 72-H ) :   0.9513 B( 64-C , 73-H ) :   0.9491 B( 64-C , 74-H ) :   0.9550 
B( 75-C , 76-C ) :   0.8929 B( 75-C , 79-C ) :   0.9108 B( 75-C , 80-H ) :   0.9525 
B( 75-C , 81-H ) :   0.9531 B( 76-C , 77-C ) :   0.8990 B( 76-C , 82-H ) :   0.9546 
B( 76-C , 83-H ) :   0.9396 B( 77-C , 78-C ) :   0.8952 B( 77-C , 84-H ) :   0.9542 
B( 77-C , 85-H ) :   0.9526 B( 78-C , 79-C ) :   0.9195 B( 78-C , 86-H ) :   0.9520 
B( 78-C , 87-H ) :   0.9539 B( 79-C , 88-H ) :   0.9482 B( 79-C , 89-H ) :   0.9540 



                *******************************************
                * 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 :   -0.200554
   1 C :   -0.172417
   2 C :   -0.229017
   3 C :   -0.202229
   4 C :   -0.241205
   5 H :    0.114679
   6 H :    0.106292
   7 H :    0.109572
   8 H :    0.069067
   9 H :    0.114453
  10 H :    0.109627
  11 H :    0.106963
  12 H :    0.091908
  13 H :    0.111999
  14 H :    0.106349
  15 C :   -0.215189
  16 C :   -0.201593
  17 C :   -0.235915
  18 C :   -0.186598
  19 C :   -0.239864
  20 H :    0.108666
  21 H :    0.111266
  22 H :    0.110359
  23 H :    0.112569
  24 H :    0.114314
  25 H :    0.086392
  26 H :    0.104227
  27 H :    0.101987
  28 H :    0.111292
  29 H :    0.115735
  30 C :   -0.212924
  31 C :   -0.207030
  32 C :   -0.211793
  33 C :   -0.229940
  34 C :   -0.216311
  35 H :    0.108300
  36 H :    0.110334
  37 H :    0.108361
  38 H :    0.111660
  39 H :    0.111050
  40 H :    0.084372
  41 H :    0.124387
  42 H :    0.103867
  43 H :    0.108287
  44 H :    0.108038
  45 C :   -0.222470
  46 C :   -0.213929
  47 C :   -0.227305
  48 C :   -0.210232
  49 C :   -0.248005
  50 H :    0.126490
  51 H :    0.107438
  52 H :    0.110976
  53 H :    0.105984
  54 H :    0.114389
  55 H :    0.117157
  56 H :    0.086886
  57 H :    0.134549
  58 H :    0.115409
  59 H :    0.109390
  60 C :   -0.222824
  61 C :   -0.236163
  62 C :   -0.175969
  63 C :   -0.206311
  64 C :   -0.244799
  65 H :    0.104915
  66 H :    0.124390
  67 H :    0.112758
  68 H :    0.115866
  69 H :    0.065515
  70 H :    0.118286
  71 H :    0.117676
  72 H :    0.107388
  73 H :    0.106255
  74 H :    0.110031
  75 C :   -0.222565
  76 C :   -0.204655
  77 C :   -0.246762
  78 C :   -0.168834
  79 C :   -0.242441
  80 H :    0.107482
  81 H :    0.117879
  82 H :    0.067209
  83 H :    0.128966
  84 H :    0.119650
  85 H :    0.106039
  86 H :    0.107450
  87 H :    0.107381
  88 H :    0.116312
  89 H :    0.109356
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262838
   1 C :   -0.262229
   2 C :   -0.267139
   3 C :   -0.270194
   4 C :   -0.260137
   5 H :    0.133835
   6 H :    0.133350
   7 H :    0.132124
   8 H :    0.132965
   9 H :    0.137407
  10 H :    0.126082
  11 H :    0.136453
  12 H :    0.127654
  13 H :    0.135330
  14 H :    0.129035
  15 C :   -0.270137
  16 C :   -0.266420
  17 C :   -0.260933
  18 C :   -0.284472
  19 C :   -0.259050
  20 H :    0.137801
  21 H :    0.132711
  22 H :    0.138137
  23 H :    0.133842
  24 H :    0.131146
  25 H :    0.132257
  26 H :    0.132420
  27 H :    0.137465
  28 H :    0.134276
  29 H :    0.134554
  30 C :   -0.282370
  31 C :   -0.258361
  32 C :   -0.261700
  33 C :   -0.270219
  34 C :   -0.260746
  35 H :    0.138587
  36 H :    0.132742
  37 H :    0.135406
  38 H :    0.131036
  39 H :    0.132948
  40 H :    0.126593
  41 H :    0.127087
  42 H :    0.141896
  43 H :    0.137436
  44 H :    0.129437
  45 C :   -0.279517
  46 C :   -0.255782
  47 C :   -0.268789
  48 C :   -0.264457
  49 C :   -0.271998
  50 H :    0.134467
  51 H :    0.141645
  52 H :    0.131005
  53 H :    0.129970
  54 H :    0.130230
  55 H :    0.120587
  56 H :    0.142803
  57 H :    0.138429
  58 H :    0.140171
  59 H :    0.126826
  60 C :   -0.259126
  61 C :   -0.253320
  62 C :   -0.263144
  63 C :   -0.260687
  64 C :   -0.270761
  65 H :    0.124778
  66 H :    0.128330
  67 H :    0.129226
  68 H :    0.135411
  69 H :    0.121479
  70 H :    0.142801
  71 H :    0.131036
  72 H :    0.130510
  73 H :    0.130807
  74 H :    0.133283
  75 C :   -0.248178
  76 C :   -0.267867
  77 C :   -0.265371
  78 C :   -0.274014
  79 C :   -0.265119
  80 H :    0.136711
  81 H :    0.117279
  82 H :    0.137577
  83 H :    0.129531
  84 H :    0.138379
  85 H :    0.126620
  86 H :    0.133178
  87 H :    0.139029
  88 H :    0.128342
  89 H :    0.132621

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778973  s :     2.778973
      pz      :     1.011187  p :     3.026037
      px      :     1.002861
      py      :     1.011990
      dz2     :     0.090992  d :     0.410700
      dxz     :     0.102120
      dyz     :     0.046981
      dx2y2   :     0.102728
      dxy     :     0.067879
      f0      :     0.005694  f :     0.047127
      f+1     :     0.007208
      f-1     :     0.006986
      f+2     :     0.005271
      f-2     :     0.008589
      f+3     :     0.005674
      f-3     :     0.007704
  1 C s       :     2.780539  s :     2.780539
      pz      :     1.008143  p :     3.022131
      px      :     1.000049
      py      :     1.013938
      dz2     :     0.081268  d :     0.413317
      dxz     :     0.088697
      dyz     :     0.090437
      dx2y2   :     0.056711
      dxy     :     0.096204
      f0      :     0.008838  f :     0.046243
      f+1     :     0.007304
      f-1     :     0.004350
      f+2     :     0.008685
      f-2     :     0.005984
      f+3     :     0.005083
      f-3     :     0.006000
  2 C s       :     2.772742  s :     2.772742
      pz      :     1.008204  p :     3.027295
      px      :     1.001628
      py      :     1.017463
      dz2     :     0.087496  d :     0.419855
      dxz     :     0.094457
      dyz     :     0.071158
      dx2y2   :     0.075742
      dxy     :     0.091003
      f0      :     0.004492  f :     0.047247
      f+1     :     0.009661
      f-1     :     0.005709
      f+2     :     0.006853
      f-2     :     0.007699
      f+3     :     0.008124
      f-3     :     0.004710
  3 C s       :     2.771939  s :     2.771939
      pz      :     1.008645  p :     3.027447
      px      :     1.005127
      py      :     1.013675
      dz2     :     0.083005  d :     0.422930
      dxz     :     0.104955
      dyz     :     0.078245
      dx2y2   :     0.100565
      dxy     :     0.056159
      f0      :     0.009287  f :     0.047878
      f+1     :     0.007203
      f-1     :     0.004860
      f+2     :     0.006534
      f-2     :     0.008178
      f+3     :     0.004987
      f-3     :     0.006828
  4 C s       :     2.782964  s :     2.782964
      pz      :     1.003886  p :     3.020198
      px      :     1.003464
      py      :     1.012849
      dz2     :     0.091671  d :     0.410619
      dxz     :     0.070670
      dyz     :     0.077933
      dx2y2   :     0.067462
      dxy     :     0.102882
      f0      :     0.005753  f :     0.046357
      f+1     :     0.006479
      f-1     :     0.007275
      f+2     :     0.008308
      f-2     :     0.005180
      f+3     :     0.008236
      f-3     :     0.005126
  5 H s       :     0.802719  s :     0.802719
      pz      :     0.013482  p :     0.063446
      px      :     0.013799
      py      :     0.036166
  6 H s       :     0.799957  s :     0.799957
      pz      :     0.030026  p :     0.066694
      px      :     0.019625
      py      :     0.017042
  7 H s       :     0.804362  s :     0.804362
      pz      :     0.015508  p :     0.063514
      px      :     0.026854
      py      :     0.021152
  8 H s       :     0.799200  s :     0.799200
      pz      :     0.021921  p :     0.067835
      px      :     0.016941
      py      :     0.028973
  9 H s       :     0.801348  s :     0.801348
      pz      :     0.014779  p :     0.061245
      px      :     0.017597
      py      :     0.028869
 10 H s       :     0.803570  s :     0.803570
      pz      :     0.032165  p :     0.070348
      px      :     0.017149
      py      :     0.021034
 11 H s       :     0.798999  s :     0.798999
      pz      :     0.017164  p :     0.064547
      px      :     0.014359
      py      :     0.033024
 12 H s       :     0.805347  s :     0.805347
      pz      :     0.020288  p :     0.067000
      px      :     0.030089
      py      :     0.016622
 13 H s       :     0.801033  s :     0.801033
      pz      :     0.029557  p :     0.063637
      px      :     0.014282
      py      :     0.019797
 14 H s       :     0.805763  s :     0.805763
      pz      :     0.014273  p :     0.065202
      px      :     0.024282
      py      :     0.026647
 15 C s       :     2.781492  s :     2.781492
      pz      :     0.981763  p :     3.018499
      px      :     1.014592
      py      :     1.022144
      dz2     :     0.070588  d :     0.422883
      dxz     :     0.101475
      dyz     :     0.093419
      dx2y2   :     0.078345
      dxy     :     0.079057
      f0      :     0.010013  f :     0.047263
      f+1     :     0.006728
      f-1     :     0.004320
      f+2     :     0.006922
      f-2     :     0.005929
      f+3     :     0.008261
      f-3     :     0.005089
 16 C s       :     2.778986  s :     2.778986
      pz      :     0.981031  p :     3.023168
      px      :     1.016228
      py      :     1.025908
      dz2     :     0.082101  d :     0.416944
      dxz     :     0.112853
      dyz     :     0.061519
      dx2y2   :     0.097036
      dxy     :     0.063434
      f0      :     0.008569  f :     0.047323
      f+1     :     0.006502
      f-1     :     0.006440
      f+2     :     0.004553
      f-2     :     0.007770
      f+3     :     0.007277
      f-3     :     0.006212
 17 C s       :     2.779891  s :     2.779891
      pz      :     0.986418  p :     3.017138
      px      :     1.003059
      py      :     1.027661
      dz2     :     0.102613  d :     0.417398
      dxz     :     0.092964
      dyz     :     0.073494
      dx2y2   :     0.052828
      dxy     :     0.095498
      f0      :     0.006524  f :     0.046506
      f+1     :     0.010961
      f-1     :     0.005168
      f+2     :     0.008543
      f-2     :     0.006062
      f+3     :     0.004500
      f-3     :     0.004748
 18 C s       :     2.756117  s :     2.756117
      pz      :     1.000719  p :     3.030774
      px      :     1.013506
      py      :     1.016550
      dz2     :     0.065211  d :     0.445407
      dxz     :     0.104569
      dyz     :     0.109480
      dx2y2   :     0.084941
      dxy     :     0.081206
      f0      :     0.007073  f :     0.052173
      f+1     :     0.012655
      f-1     :     0.003557
      f+2     :     0.007321
      f-2     :     0.007152
      f+3     :     0.008108
      f-3     :     0.006307
 19 C s       :     2.784018  s :     2.784018
      pz      :     0.989697  p :     3.018433
      px      :     1.001420
      py      :     1.027316
      dz2     :     0.108290  d :     0.410936
      dxz     :     0.093040
      dyz     :     0.063569
      dx2y2   :     0.075517
      dxy     :     0.070521
      f0      :     0.006040  f :     0.045663
      f+1     :     0.009621
      f-1     :     0.007556
      f+2     :     0.006340
      f-2     :     0.007452
      f+3     :     0.003241
      f-3     :     0.005413
 20 H s       :     0.802058  s :     0.802058
      pz      :     0.016908  p :     0.060142
      px      :     0.021891
      py      :     0.021342
 21 H s       :     0.802742  s :     0.802742
      pz      :     0.020797  p :     0.064547
      px      :     0.013964
      py      :     0.029786
 22 H s       :     0.800556  s :     0.800556
      pz      :     0.023185  p :     0.061307
      px      :     0.021569
      py      :     0.016553
 23 H s       :     0.800794  s :     0.800794
      pz      :     0.015278  p :     0.065364
      px      :     0.014978
      py      :     0.035108
 24 H s       :     0.804381  s :     0.804381
      pz      :     0.013582  p :     0.064473
      px      :     0.027744
      py      :     0.023147
 25 H s       :     0.802571  s :     0.802571
      pz      :     0.018406  p :     0.065172
      px      :     0.016353
      py      :     0.030412
 26 H s       :     0.798485  s :     0.798485
      pz      :     0.021234  p :     0.069096
      px      :     0.017823
      py      :     0.030038
 27 H s       :     0.796894  s :     0.796894
      pz      :     0.023467  p :     0.065641
      px      :     0.015473
      py      :     0.026701
 28 H s       :     0.801934  s :     0.801934
      pz      :     0.013837  p :     0.063791
      px      :     0.015277
      py      :     0.034677
 29 H s       :     0.804199  s :     0.804199
      pz      :     0.013787  p :     0.061247
      px      :     0.028927
      py      :     0.018534
 30 C s       :     2.763240  s :     2.763240
      pz      :     0.995188  p :     3.024456
      px      :     1.017911
      py      :     1.011357
      dz2     :     0.088799  d :     0.444060
      dxz     :     0.088693
      dyz     :     0.110283
      dx2y2   :     0.093469
      dxy     :     0.062816
      f0      :     0.010667  f :     0.050614
      f+1     :     0.008105
      f-1     :     0.006986
      f+2     :     0.006030
      f-2     :     0.006456
      f+3     :     0.006026
      f-3     :     0.006344
 31 C s       :     2.771414  s :     2.771414
      pz      :     0.985900  p :     3.019178
      px      :     1.020030
      py      :     1.013248
      dz2     :     0.075018  d :     0.420252
      dxz     :     0.069648
      dyz     :     0.109814
      dx2y2   :     0.089153
      dxy     :     0.076619
      f0      :     0.008671  f :     0.047516
      f+1     :     0.006339
      f-1     :     0.006127
      f+2     :     0.005005
      f-2     :     0.008178
      f+3     :     0.005830
      f-3     :     0.007366
 32 C s       :     2.779500  s :     2.779500
      pz      :     0.998304  p :     3.029321
      px      :     1.018437
      py      :     1.012581
      dz2     :     0.110986  d :     0.406710
      dxz     :     0.066826
      dyz     :     0.085276
      dx2y2   :     0.079287
      dxy     :     0.064335
      f0      :     0.006675  f :     0.046169
      f+1     :     0.008020
      f-1     :     0.009019
      f+2     :     0.006650
      f-2     :     0.007308
      f+3     :     0.006305
      f-3     :     0.002192
 33 C s       :     2.774452  s :     2.774452
      pz      :     0.998878  p :     3.027302
      px      :     1.019547
      py      :     1.008877
      dz2     :     0.065418  d :     0.420846
      dxz     :     0.102974
      dyz     :     0.103281
      dx2y2   :     0.064423
      dxy     :     0.084751
      f0      :     0.007371  f :     0.047618
      f+1     :     0.005556
      f-1     :     0.009029
      f+2     :     0.006322
      f-2     :     0.007002
      f+3     :     0.003768
      f-3     :     0.008569
 34 C s       :     2.781592  s :     2.781592
      pz      :     0.998805  p :     3.013714
      px      :     1.010528
      py      :     1.004381
      dz2     :     0.104501  d :     0.418843
      dxz     :     0.080285
      dyz     :     0.092121
      dx2y2   :     0.077382
      dxy     :     0.064553
      f0      :     0.006751  f :     0.046598
      f+1     :     0.008874
      f-1     :     0.010664
      f+2     :     0.005641
      f-2     :     0.005758
      f+3     :     0.005928
      f-3     :     0.002984
 35 H s       :     0.799484  s :     0.799484
      pz      :     0.019277  p :     0.061929
      px      :     0.014523
      py      :     0.028129
 36 H s       :     0.800118  s :     0.800118
      pz      :     0.017529  p :     0.067140
      px      :     0.032553
      py      :     0.017058
 37 H s       :     0.797574  s :     0.797574
      pz      :     0.024734  p :     0.067020
      px      :     0.016717
      py      :     0.025569
 38 H s       :     0.802173  s :     0.802173
      pz      :     0.016635  p :     0.066791
      px      :     0.033037
      py      :     0.017119
 39 H s       :     0.801105  s :     0.801105
      pz      :     0.014668  p :     0.065947
      px      :     0.019510
      py      :     0.031770
 40 H s       :     0.804303  s :     0.804303
      pz      :     0.016133  p :     0.069104
      px      :     0.037712
      py      :     0.015259
 41 H s       :     0.804234  s :     0.804234
      pz      :     0.025071  p :     0.068679
      px      :     0.023729
      py      :     0.019878
 42 H s       :     0.796919  s :     0.796919
      pz      :     0.019251  p :     0.061184
      px      :     0.024138
      py      :     0.017795
 43 H s       :     0.804404  s :     0.804404
      pz      :     0.013448  p :     0.058160
      px      :     0.032276
      py      :     0.012436
 44 H s       :     0.802807  s :     0.802807
      pz      :     0.015956  p :     0.067756
      px      :     0.020446
      py      :     0.031354
 45 C s       :     2.791433  s :     2.791433
      pz      :     1.023930  p :     3.034968
      px      :     0.998737
      py      :     1.012300
      dz2     :     0.072620  d :     0.407160
      dxz     :     0.077863
      dyz     :     0.089558
      dx2y2   :     0.077196
      dxy     :     0.089924
      f0      :     0.005806  f :     0.045956
      f+1     :     0.005459
      f-1     :     0.007376
      f+2     :     0.006023
      f-2     :     0.007255
      f+3     :     0.005665
      f-3     :     0.008374
 46 C s       :     2.800481  s :     2.800481
      pz      :     1.010894  p :     3.012393
      px      :     0.997171
      py      :     1.004329
      dz2     :     0.100937  d :     0.400801
      dxz     :     0.076319
      dyz     :     0.045050
      dx2y2   :     0.080783
      dxy     :     0.097712
      f0      :     0.005019  f :     0.042107
      f+1     :     0.006761
      f-1     :     0.004187
      f+2     :     0.005386
      f-2     :     0.007892
      f+3     :     0.007856
      f-3     :     0.005005
 47 C s       :     2.770374  s :     2.770374
      pz      :     1.017851  p :     3.039146
      px      :     1.009785
      py      :     1.011510
      dz2     :     0.064810  d :     0.411852
      dxz     :     0.074014
      dyz     :     0.107086
      dx2y2   :     0.096094
      dxy     :     0.069848
      f0      :     0.005903  f :     0.047418
      f+1     :     0.005077
      f-1     :     0.007491
      f+2     :     0.007377
      f-2     :     0.006737
      f+3     :     0.008089
      f-3     :     0.006743
 48 C s       :     2.808446  s :     2.808446
      pz      :     1.028140  p :     3.020202
      px      :     0.982412
      py      :     1.009649
      dz2     :     0.087189  d :     0.393064
      dxz     :     0.046311
      dyz     :     0.059054
      dx2y2   :     0.085481
      dxy     :     0.115029
      f0      :     0.006066  f :     0.042745
      f+1     :     0.002786
      f-1     :     0.006210
      f+2     :     0.006552
      f-2     :     0.005329
      f+3     :     0.008756
      f-3     :     0.007047
 49 C s       :     2.801078  s :     2.801078
      pz      :     1.014750  p :     3.021497
      px      :     0.982747
      py      :     1.023999
      dz2     :     0.086058  d :     0.405442
      dxz     :     0.099983
      dyz     :     0.052212
      dx2y2   :     0.104314
      dxy     :     0.062874
      f0      :     0.005125  f :     0.043982
      f+1     :     0.007295
      f-1     :     0.005433
      f+2     :     0.007193
      f-2     :     0.005405
      f+3     :     0.005839
      f-3     :     0.007693
 50 H s       :     0.802727  s :     0.802727
      pz      :     0.027234  p :     0.062806
      px      :     0.015334
      py      :     0.020238
 51 H s       :     0.799628  s :     0.799628
      pz      :     0.017071  p :     0.058726
      px      :     0.026289
      py      :     0.015366
 52 H s       :     0.804659  s :     0.804659
      pz      :     0.014720  p :     0.064336
      px      :     0.018583
      py      :     0.031033
 53 H s       :     0.808139  s :     0.808139
      pz      :     0.034776  p :     0.061890
      px      :     0.014293
      py      :     0.012822
 54 H s       :     0.801485  s :     0.801485
      pz      :     0.025458  p :     0.068285
      px      :     0.017600
      py      :     0.025227
 55 H s       :     0.804746  s :     0.804746
      pz      :     0.022282  p :     0.074666
      px      :     0.034473
      py      :     0.017911
 56 H s       :     0.794070  s :     0.794070
      pz      :     0.034828  p :     0.063127
      px      :     0.012868
      py      :     0.015430
 57 H s       :     0.804491  s :     0.804491
      pz      :     0.013603  p :     0.057080
      px      :     0.024091
      py      :     0.019387
 58 H s       :     0.807732  s :     0.807732
      pz      :     0.025385  p :     0.052097
      px      :     0.016521
      py      :     0.010191
 59 H s       :     0.803457  s :     0.803457
      pz      :     0.016818  p :     0.069717
      px      :     0.016766
      py      :     0.036132
 60 C s       :     2.774326  s :     2.774326
      pz      :     1.003163  p :     3.040275
      px      :     1.022350
      py      :     1.014762
      dz2     :     0.093478  d :     0.399924
      dxz     :     0.095993
      dyz     :     0.072253
      dx2y2   :     0.076723
      dxy     :     0.061477
      f0      :     0.007369  f :     0.044602
      f+1     :     0.006514
      f-1     :     0.010421
      f+2     :     0.005345
      f-2     :     0.004651
      f+3     :     0.006448
      f-3     :     0.003854
 61 C s       :     2.788622  s :     2.788622
      pz      :     1.003379  p :     3.022082
      px      :     1.012904
      py      :     1.005799
      dz2     :     0.074333  d :     0.399227
      dxz     :     0.075106
      dyz     :     0.095305
      dx2y2   :     0.071070
      dxy     :     0.083413
      f0      :     0.005976  f :     0.043390
      f+1     :     0.005220
      f-1     :     0.007972
      f+2     :     0.005928
      f-2     :     0.006903
      f+3     :     0.004158
      f-3     :     0.007233
 62 C s       :     2.786802  s :     2.786802
      pz      :     0.997484  p :     3.026334
      px      :     1.011708
      py      :     1.017142
      dz2     :     0.115475  d :     0.405751
      dxz     :     0.061426
      dyz     :     0.089958
      dx2y2   :     0.060311
      dxy     :     0.078580
      f0      :     0.007288  f :     0.044257
      f+1     :     0.007997
      f-1     :     0.008038
      f+2     :     0.005954
      f-2     :     0.007529
      f+3     :     0.004817
      f-3     :     0.002635
 63 C s       :     2.781360  s :     2.781360
      pz      :     1.000842  p :     3.033862
      px      :     1.020251
      py      :     1.012770
      dz2     :     0.068385  d :     0.400220
      dxz     :     0.086124
      dyz     :     0.099042
      dx2y2   :     0.057054
      dxy     :     0.089615
      f0      :     0.009471  f :     0.045245
      f+1     :     0.005864
      f-1     :     0.005999
      f+2     :     0.003717
      f-2     :     0.007729
      f+3     :     0.006406
      f-3     :     0.006058
 64 C s       :     2.785483  s :     2.785483
      pz      :     0.995501  p :     3.013079
      px      :     1.010103
      py      :     1.007475
      dz2     :     0.092591  d :     0.426346
      dxz     :     0.072834
      dyz     :     0.111357
      dx2y2   :     0.086564
      dxy     :     0.063000
      f0      :     0.008166  f :     0.045852
      f+1     :     0.008943
      f-1     :     0.005980
      f+2     :     0.006935
      f-2     :     0.005272
      f+3     :     0.004433
      f-3     :     0.006123
 65 H s       :     0.800740  s :     0.800740
      pz      :     0.017820  p :     0.074482
      px      :     0.021901
      py      :     0.034761
 66 H s       :     0.804465  s :     0.804465
      pz      :     0.020219  p :     0.067205
      px      :     0.030838
      py      :     0.016148
 67 H s       :     0.802865  s :     0.802865
      pz      :     0.028376  p :     0.067909
      px      :     0.018329
      py      :     0.021204
 68 H s       :     0.803079  s :     0.803079
      pz      :     0.015637  p :     0.061509
      px      :     0.029575
      py      :     0.016297
 69 H s       :     0.803458  s :     0.803458
      pz      :     0.017685  p :     0.075063
      px      :     0.024724
      py      :     0.032655
 70 H s       :     0.801279  s :     0.801279
      pz      :     0.011639  p :     0.055920
      px      :     0.031750
      py      :     0.012532
 71 H s       :     0.798789  s :     0.798789
      pz      :     0.024215  p :     0.070175
      px      :     0.021570
      py      :     0.024391
 72 H s       :     0.800286  s :     0.800286
      pz      :     0.019380  p :     0.069204
      px      :     0.025868
      py      :     0.023956
 73 H s       :     0.806190  s :     0.806190
      pz      :     0.014100  p :     0.063003
      px      :     0.032375
      py      :     0.016528
 74 H s       :     0.804420  s :     0.804420
      pz      :     0.020479  p :     0.062297
      px      :     0.013638
      py      :     0.028180
 75 C s       :     2.792404  s :     2.792404
      pz      :     0.997075  p :     3.020400
      px      :     0.990572
      py      :     1.032753
      dz2     :     0.083571  d :     0.393604
      dxz     :     0.098788
      dyz     :     0.060020
      dx2y2   :     0.085310
      dxy     :     0.065915
      f0      :     0.006515  f :     0.041770
      f+1     :     0.007499
      f-1     :     0.005180
      f+2     :     0.005642
      f-2     :     0.005495
      f+3     :     0.004372
      f-3     :     0.007069
 76 C s       :     2.791217  s :     2.791217
      pz      :     1.007162  p :     3.032734
      px      :     1.000902
      py      :     1.024669
      dz2     :     0.085971  d :     0.399571
      dxz     :     0.092181
      dyz     :     0.080766
      dx2y2   :     0.059160
      dxy     :     0.081492
      f0      :     0.008223  f :     0.044344
      f+1     :     0.009527
      f-1     :     0.005717
      f+2     :     0.005805
      f-2     :     0.004747
      f+3     :     0.005395
      f-3     :     0.004931
 77 C s       :     2.786795  s :     2.786795
      pz      :     0.994953  p :     3.019365
      px      :     1.000817
      py      :     1.023595
      dz2     :     0.095617  d :     0.412974
      dxz     :     0.101529
      dyz     :     0.078426
      dx2y2   :     0.047895
      dxy     :     0.089506
      f0      :     0.007363  f :     0.046238
      f+1     :     0.010684
      f-1     :     0.006459
      f+2     :     0.006138
      f-2     :     0.005719
      f+3     :     0.005953
      f-3     :     0.003923
 78 C s       :     2.763219  s :     2.763219
      pz      :     1.012035  p :     3.028041
      px      :     1.000864
      py      :     1.015143
      dz2     :     0.069748  d :     0.432048
      dxz     :     0.095840
      dyz     :     0.099600
      dx2y2   :     0.099537
      dxy     :     0.067322
      f0      :     0.008804  f :     0.050705
      f+1     :     0.011080
      f-1     :     0.002592
      f+2     :     0.007871
      f-2     :     0.005805
      f+3     :     0.004067
      f-3     :     0.010485
 79 C s       :     2.772843  s :     2.772843
      pz      :     0.998758  p :     3.029654
      px      :     0.996006
      py      :     1.034890
      dz2     :     0.109212  d :     0.415792
      dxz     :     0.094557
      dyz     :     0.062886
      dx2y2   :     0.035726
      dxy     :     0.113411
      f0      :     0.007454  f :     0.046831
      f+1     :     0.008603
      f-1     :     0.007010
      f+2     :     0.008718
      f-2     :     0.006573
      f+3     :     0.005655
      f-3     :     0.002816
 80 H s       :     0.803659  s :     0.803659
      pz      :     0.013671  p :     0.059629
      px      :     0.013267
      py      :     0.032691
 81 H s       :     0.809398  s :     0.809398
      pz      :     0.032175  p :     0.073323
      px      :     0.018123
      py      :     0.023025
 82 H s       :     0.801653  s :     0.801653
      pz      :     0.016367  p :     0.060770
      px      :     0.014409
      py      :     0.029994
 83 H s       :     0.804682  s :     0.804682
      pz      :     0.017259  p :     0.065787
      px      :     0.022106
      py      :     0.026422
 84 H s       :     0.801515  s :     0.801515
      pz      :     0.012409  p :     0.060106
      px      :     0.018061
      py      :     0.029636
 85 H s       :     0.804327  s :     0.804327
      pz      :     0.021059  p :     0.069053
      px      :     0.019347
      py      :     0.028646
 86 H s       :     0.798550  s :     0.798550
      pz      :     0.019285  p :     0.068272
      px      :     0.016044
      py      :     0.032943
 87 H s       :     0.794221  s :     0.794221
      pz      :     0.023248  p :     0.066750
      px      :     0.015623
      py      :     0.027879
 88 H s       :     0.804567  s :     0.804567
      pz      :     0.014582  p :     0.067091
      px      :     0.022907
      py      :     0.029602
 89 H s       :     0.800524  s :     0.800524
      pz      :     0.015347  p :     0.066855
      px      :     0.023609
      py      :     0.027899


                      *****************************
                      * 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      6.2006     6.0000    -0.2006     3.9841     3.6693     0.3148
  1 C      6.1724     6.0000    -0.1724     3.9728     3.6569     0.3159
  2 C      6.2290     6.0000    -0.2290     4.0014     3.6855     0.3159
  3 C      6.2022     6.0000    -0.2022     3.9727     3.6603     0.3124
  4 C      6.2412     6.0000    -0.2412     3.9866     3.6682     0.3184
  5 H      0.8853     1.0000     0.1147     0.9786     0.9276     0.0510
  6 H      0.8937     1.0000     0.1063     0.9811     0.9309     0.0503
  7 H      0.8904     1.0000     0.1096     0.9767     0.9257     0.0510
  8 H      0.9309     1.0000     0.0691     1.0054     0.9501     0.0553
  9 H      0.8855     1.0000     0.1145     0.9777     0.9259     0.0518
 10 H      0.8904     1.0000     0.1096     0.9820     0.9315     0.0506
 11 H      0.8930     1.0000     0.1070     0.9779     0.9264     0.0515
 12 H      0.9081     1.0000     0.0919     0.9963     0.9435     0.0528
 13 H      0.8880     1.0000     0.1120     0.9779     0.9266     0.0513
 14 H      0.8937     1.0000     0.1063     0.9810     0.9290     0.0521
 15 C      6.2152     6.0000    -0.2152     3.9845     3.6701     0.3144
 16 C      6.2016     6.0000    -0.2016     3.9948     3.6815     0.3133
 17 C      6.2359     6.0000    -0.2359     3.9937     3.6735     0.3202
 18 C      6.1866     6.0000    -0.1866     3.9549     3.6507     0.3042
 19 C      6.2399     6.0000    -0.2399     3.9998     3.6799     0.3199
 20 H      0.8913     1.0000     0.1087     0.9766     0.9239     0.0527
 21 H      0.8887     1.0000     0.1113     0.9759     0.9248     0.0510
 22 H      0.8896     1.0000     0.1104     0.9788     0.9268     0.0520
 23 H      0.8874     1.0000     0.1126     0.9766     0.9261     0.0505
 24 H      0.8857     1.0000     0.1143     0.9760     0.9247     0.0513
 25 H      0.9136     1.0000     0.0864     0.9906     0.9363     0.0543
 26 H      0.8958     1.0000     0.1042     0.9806     0.9310     0.0496
 27 H      0.8980     1.0000     0.1020     0.9814     0.9302     0.0512
 28 H      0.8887     1.0000     0.1113     0.9757     0.9239     0.0518
 29 H      0.8843     1.0000     0.1157     0.9743     0.9220     0.0523
 30 C      6.2129     6.0000    -0.2129     3.9986     3.6897     0.3089
 31 C      6.2070     6.0000    -0.2070     3.9987     3.6856     0.3131
 32 C      6.2118     6.0000    -0.2118     3.9740     3.6543     0.3197
 33 C      6.2299     6.0000    -0.2299     3.9971     3.6823     0.3148
 34 C      6.2163     6.0000    -0.2163     3.9887     3.6723     0.3164
 35 H      0.8917     1.0000     0.1083     0.9783     0.9264     0.0519
 36 H      0.8897     1.0000     0.1103     0.9756     0.9258     0.0498
 37 H      0.8916     1.0000     0.1084     0.9795     0.9291     0.0504
 38 H      0.8883     1.0000     0.1117     0.9786     0.9286     0.0500
 39 H      0.8889     1.0000     0.1111     0.9765     0.9258     0.0507
 40 H      0.9156     1.0000     0.0844     0.9915     0.9387     0.0528
 41 H      0.8756     1.0000     0.1244     0.9775     0.9289     0.0486
 42 H      0.8961     1.0000     0.1039     0.9741     0.9205     0.0536
 43 H      0.8917     1.0000     0.1083     0.9783     0.9250     0.0534
 44 H      0.8920     1.0000     0.1080     0.9763     0.9261     0.0501
 45 C      6.2225     6.0000    -0.2225     3.9754     3.6505     0.3248
 46 C      6.2139     6.0000    -0.2139     3.9763     3.6443     0.3320
 47 C      6.2273     6.0000    -0.2273     4.0174     3.7030     0.3144
 48 C      6.2102     6.0000    -0.2102     3.9767     3.6400     0.3367
 49 C      6.2480     6.0000    -0.2480     3.9827     3.6543     0.3285
 50 H      0.8735     1.0000     0.1265     0.9774     0.9261     0.0513
 51 H      0.8926     1.0000     0.1074     0.9813     0.9264     0.0550
 52 H      0.8890     1.0000     0.1110     0.9764     0.9242     0.0523
 53 H      0.8940     1.0000     0.1060     0.9874     0.9334     0.0540
 54 H      0.8856     1.0000     0.1144     0.9788     0.9287     0.0501
 55 H      0.8828     1.0000     0.1172     0.9868     0.9397     0.0471
 56 H      0.9131     1.0000     0.0869     0.9824     0.9253     0.0571
 57 H      0.8655     1.0000     0.1345     0.9710     0.9183     0.0527
 58 H      0.8846     1.0000     0.1154     0.9705     0.9137     0.0568
 59 H      0.8906     1.0000     0.1094     0.9810     0.9301     0.0509
 60 C      6.2228     6.0000    -0.2228     3.9962     3.6827     0.3135
 61 C      6.2362     6.0000    -0.2362     4.0251     3.7055     0.3196
 62 C      6.1760     6.0000    -0.1760     3.9656     3.6466     0.3190
 63 C      6.2063     6.0000    -0.2063     3.9572     3.6406     0.3166
 64 C      6.2448     6.0000    -0.2448     3.9990     3.6762     0.3229
 65 H      0.8951     1.0000     0.1049     0.9778     0.9284     0.0494
 66 H      0.8756     1.0000     0.1244     0.9752     0.9257     0.0496
 67 H      0.8872     1.0000     0.1128     0.9752     0.9247     0.0505
 68 H      0.8841     1.0000     0.1159     0.9749     0.9231     0.0518
 69 H      0.9345     1.0000     0.0655     1.0162     0.9654     0.0509
 70 H      0.8817     1.0000     0.1183     0.9738     0.9198     0.0540
 71 H      0.8823     1.0000     0.1177     0.9823     0.9331     0.0492
 72 H      0.8926     1.0000     0.1074     0.9834     0.9338     0.0496
 73 H      0.8937     1.0000     0.1063     0.9750     0.9225     0.0525
 74 H      0.8900     1.0000     0.1100     0.9743     0.9219     0.0524
 75 C      6.2226     6.0000    -0.2226     3.9841     3.6626     0.3215
 76 C      6.2047     6.0000    -0.2047     3.9541     3.6334     0.3207
 77 C      6.2468     6.0000    -0.2468     3.9885     3.6633     0.3252
 78 C      6.1688     6.0000    -0.1688     3.9613     3.6543     0.3070
 79 C      6.2424     6.0000    -0.2424     4.0068     3.6924     0.3144
 80 H      0.8925     1.0000     0.1075     0.9748     0.9208     0.0540
 81 H      0.8821     1.0000     0.1179     0.9769     0.9284     0.0486
 82 H      0.9328     1.0000     0.0672     1.0026     0.9449     0.0577
 83 H      0.8710     1.0000     0.1290     0.9747     0.9251     0.0496
 84 H      0.8803     1.0000     0.1197     0.9763     0.9231     0.0532
 85 H      0.8940     1.0000     0.1060     0.9807     0.9311     0.0495
 86 H      0.8925     1.0000     0.1075     0.9809     0.9311     0.0498
 87 H      0.8926     1.0000     0.1074     0.9799     0.9301     0.0498
 88 H      0.8837     1.0000     0.1163     0.9762     0.9262     0.0501
 89 H      0.8906     1.0000     0.1094     0.9768     0.9262     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9186 B(  0-C ,  4-C ) :   0.9125 B(  0-C ,  5-H ) :   0.9366 
B(  0-C ,  6-H ) :   0.9397 B(  1-C ,  2-C ) :   0.9143 B(  1-C ,  7-H ) :   0.9336 
B(  1-C ,  8-H ) :   0.9387 B(  2-C ,  3-C ) :   0.9162 B(  2-C ,  9-H ) :   0.9313 
B(  2-C , 10-H ) :   0.9471 B(  3-C ,  4-C ) :   0.9098 B(  3-C , 11-H ) :   0.9338 
B(  3-C , 12-H ) :   0.9443 B(  4-C , 13-H ) :   0.9382 B(  4-C , 14-H ) :   0.9403 
B( 15-C , 16-C ) :   0.9263 B( 15-C , 19-C ) :   0.9151 B( 15-C , 20-H ) :   0.9370 
B( 15-C , 21-H ) :   0.9377 B( 16-C , 17-C ) :   0.9149 B( 16-C , 22-H ) :   0.9335 
B( 16-C , 23-H ) :   0.9408 B( 17-C , 18-C ) :   0.9111 B( 17-C , 24-H ) :   0.9341 
B( 17-C , 25-H ) :   0.9418 B( 18-C , 19-C ) :   0.9147 B( 18-C , 26-H ) :   0.9431 
B( 18-C , 27-H ) :   0.9401 B( 19-C , 28-H ) :   0.9392 B( 19-C , 29-H ) :   0.9350 
B( 30-C , 31-C ) :   0.9371 B( 30-C , 34-C ) :   0.9186 B( 30-C , 35-H ) :   0.9365 
B( 30-C , 36-H ) :   0.9407 B( 31-C , 32-C ) :   0.9051 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9374 B( 32-C , 33-C ) :   0.9210 B( 32-C , 39-H ) :   0.9341 
B( 32-C , 40-H ) :   0.9358 B( 33-C , 34-C ) :   0.9213 B( 33-C , 41-H ) :   0.9366 
B( 33-C , 42-H ) :   0.9387 B( 34-C , 43-H ) :   0.9306 B( 34-C , 44-H ) :   0.9433 
B( 45-C , 46-C ) :   0.9069 B( 45-C , 49-C ) :   0.9129 B( 45-C , 50-H ) :   0.9252 
B( 45-C , 51-H ) :   0.9380 B( 46-C , 47-C ) :   0.9141 B( 46-C , 52-H ) :   0.9442 
B( 46-C , 53-H ) :   0.9285 B( 47-C , 48-C ) :   0.9261 B( 47-C , 54-H ) :   0.9441 
B( 47-C , 55-H ) :   0.9347 B( 48-C , 49-C ) :   0.9099 B( 48-C , 56-H ) :   0.9377 
B( 48-C , 57-H ) :   0.9130 B( 49-C , 58-H ) :   0.9246 B( 49-C , 59-H ) :   0.9342 
B( 60-C , 61-C ) :   0.9182 B( 60-C , 64-C ) :   0.9217 B( 60-C , 65-H ) :   0.9468 
B( 60-C , 66-H ) :   0.9337 B( 61-C , 62-C ) :   0.9271 B( 61-C , 67-H ) :   0.9411 
B( 61-C , 68-H ) :   0.9340 B( 62-C , 63-C ) :   0.8993 B( 62-C , 69-H ) :   0.9497 
B( 62-C , 70-H ) :   0.9214 B( 63-C , 64-C ) :   0.9169 B( 63-C , 71-H ) :   0.9359 
B( 63-C , 72-H ) :   0.9396 B( 64-C , 73-H ) :   0.9359 B( 64-C , 74-H ) :   0.9398 
B( 75-C , 76-C ) :   0.9076 B( 75-C , 79-C ) :   0.9143 B( 75-C , 80-H ) :   0.9374 
B( 75-C , 81-H ) :   0.9409 B( 76-C , 77-C ) :   0.9036 B( 76-C , 82-H ) :   0.9425 
B( 76-C , 83-H ) :   0.9265 B( 77-C , 78-C ) :   0.9004 B( 77-C , 84-H ) :   0.9397 
B( 77-C , 85-H ) :   0.9412 B( 78-C , 79-C ) :   0.9288 B( 78-C , 86-H ) :   0.9411 
B( 78-C , 87-H ) :   0.9414 B( 79-C , 88-H ) :   0.9361 B( 79-C , 89-H ) :   0.9403 



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

Total time                : 1780.192 sec
Integral trafo            :   17.821 sec (  1.0%)
FC preparation            :   39.702 sec (  2.2%)
I/O of integrals          :    0.553 sec (  0.0%)
K(i,j) Operators          :  100.083 sec (  5.6%)
T(i,j) pair energies      :    8.218 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.818 sec (  0.0%)
Gamma(ia|P)               :   92.479 sec (  5.2%)
Gamma-Trafo               :    6.845 sec (  0.4%)
D(virtual)                :    2.786 sec (  0.2%)
D(internal)               :  226.804 sec ( 12.7%)
W(virtual)                :    5.557 sec (  0.3%)
W(internal)               :  574.430 sec ( 32.3%)
L(virtual)                :   91.706 sec (  5.2%)
L(internal)               :    3.488 sec (  0.2%)
G(D)                      :   22.724 sec (  1.3%)
G(Z)                      :   23.540 sec (  1.3%)
Z-Vector Solution         :   66.640 sec (  3.7%)
3-Index Derivative        :  119.942 sec (  6.7%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   24.557 sec (  1.4%)
Separable Gradient (COSX) :  177.742 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.285181572 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00904992   0.00665224   0.00339989
  1:  -0.00780764  -0.00740387   0.00804747
  2:  -0.02243331   0.00353124   0.00110550
  3:   0.00256012   0.01768610  -0.01987395
  4:  -0.00138331   0.00243726  -0.00335414
  5:  -0.00623904   0.00814582  -0.00345872
  6:  -0.00479782  -0.00934483  -0.00662384
  7:   0.00522607  -0.00565680   0.00118067
  8:  -0.00302245   0.00881696  -0.00034953
  9:   0.01736535  -0.00569862  -0.01069054
 10:  -0.00000169  -0.01446299   0.01705130
 11:   0.00423917  -0.00087564   0.00177352
 12:   0.00284253   0.00217622   0.00893043
 13:   0.00459206  -0.00779570   0.00527342
 14:   0.00196038   0.00273980  -0.00352572
 15:   0.04530235  -0.01135586   0.00184091
 16:  -0.03158392  -0.00468813  -0.00345402
 17:  -0.02464850   0.02829882   0.01584483
 18:  -0.00080169   0.01235527  -0.00919993
 19:   0.02906882  -0.00621926   0.01220979
 20:  -0.00849359  -0.01419599  -0.00845177
 21:   0.00011021   0.00173450  -0.00207163
 22:   0.00652104   0.00678005  -0.01146924
 23:  -0.00825298   0.00323224  -0.00845530
 24:   0.00779589  -0.00256460   0.00819472
 25:   0.00076192  -0.00433159   0.01031240
 26:  -0.00020399  -0.01510784  -0.01365756
 27:   0.00659004   0.00035089  -0.00544779
 28:  -0.00424441   0.00406910   0.01077243
 29:  -0.01824273   0.00069330   0.00402374
 30:  -0.00754959  -0.03007834   0.00510686
 31:   0.00463089   0.03493888  -0.01449263
 32:  -0.01894002  -0.00471883   0.02604810
 33:   0.02759788  -0.03632046  -0.01372184
 34:  -0.03067819  -0.00317243  -0.00878432
 35:  -0.00124745   0.00598667  -0.00720869
 36:  -0.00613001   0.01166932   0.00562037
 37:   0.00551950   0.00350116   0.01044333
 38:   0.00177550  -0.00748287   0.00551656
 39:   0.00797040  -0.00193286   0.00457098
 40:   0.00728123   0.00936136  -0.01024655
 41:  -0.01025172   0.00766789  -0.00335675
 42:  -0.00907793   0.01035519   0.00335506
 43:   0.02399807   0.00488666   0.00618260
 44:   0.00541763  -0.00677175  -0.00726917
 45:  -0.01760144   0.02173670  -0.01398858
 46:  -0.01074479   0.01639836   0.02951012
 47:  -0.06151657  -0.02878553   0.02774626
 48:  -0.00382936  -0.00073760  -0.04707792
 49:   0.02547375  -0.00099097  -0.04135770
 50:   0.00991188   0.01338950  -0.00577968
 51:   0.01904330  -0.00442435   0.02147292
 52:  -0.00014491  -0.00531225   0.01003030
 53:  -0.00483457  -0.00120485  -0.02453394
 54:   0.00752527   0.00217575  -0.01480202
 55:   0.03387221   0.01049059   0.01413553
 56:   0.00986718  -0.02524718   0.01323892
 57:  -0.03068971   0.02184918  -0.00873693
 58:   0.03136338  -0.00064381   0.03606151
 59:  -0.00897801  -0.01547271   0.00282555
 60:  -0.02329398   0.01998089   0.00207017
 61:  -0.00833671   0.00472361  -0.00125485
 62:  -0.04668755  -0.02968107   0.03311592
 63:   0.02823847  -0.02131855  -0.03285728
 64:   0.02916380  -0.01402793   0.00801120
 65:  -0.02068069  -0.03263402   0.00095342
 66:   0.00739592   0.01805960   0.00133374
 67:   0.00318196   0.00140961  -0.00965310
 68:   0.01726246  -0.00104232   0.00787376
 69:   0.01817316   0.02973151  -0.00787384
 70:   0.03255973  -0.00761475  -0.01128662
 71:  -0.00909458   0.01298905   0.01084974
 72:  -0.01841993   0.00652510   0.00599752
 73:  -0.00948534   0.00209799  -0.00116344
 74:   0.00106928   0.00901737  -0.00690034
 75:   0.00143366   0.04258576  -0.02250672
 76:   0.01333180  -0.03103010  -0.00074751
 77:  -0.00924663  -0.02337475   0.01208176
 78:  -0.02666297  -0.00240549  -0.00125658
 79:   0.00374699   0.01466302   0.03768520
 80:  -0.00856604  -0.01884412  -0.00584608
 81:   0.00842301  -0.01930698   0.02109430
 82:   0.00359005   0.01857017  -0.00079089
 83:   0.00447576  -0.00038512  -0.00375804
 84:   0.00857943   0.02832354  -0.00497384
 85:  -0.02023067   0.00531378  -0.00005943
 86:   0.00721866  -0.00555090  -0.01740597
 87:   0.01644458  -0.00380621  -0.01267286
 88:  -0.00563101  -0.01216711   0.00356818
 89:   0.00100887   0.00767871  -0.00426949

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.257475
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.285181571696
-------------------------   --------------------


                            ***************************************
                            *     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  = (31.076328, 37.620717 39.451507)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.26363      -0.09631      -0.31917
Nuclear contribution   :      0.18477       0.12050       0.28117
                        -----------------------------------------
Total Dipole Moment    :     -0.07886       0.02419      -0.03801
                        -----------------------------------------
Magnitude (a.u.)       :      0.09082
Magnitude (Debye)      :      0.23086



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002453     0.001810 
Rotational constants in MHz :    86.171779    73.535217    54.272845 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.012718    -0.087161     0.022138 
x,y,z [Debye]:    -0.032327    -0.221546     0.056271 

 

                         *** 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  = (31.076328, 37.620717 39.451507)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.26328      -0.09512      -0.31945
Nuclear contribution   :      0.18477       0.12050       0.28117
                        -----------------------------------------
Total Dipole Moment    :     -0.07851       0.02538      -0.03828
                        -----------------------------------------
Magnitude (a.u.)       :      0.09096
Magnitude (Debye)      :      0.23120



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002453     0.001810 
Rotational constants in MHz :    86.171779    73.535217    54.272845 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.013345    -0.086925     0.023223 
x,y,z [Debye]:    -0.033921    -0.220945     0.059027 

 

                           *** 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  = (31.076328, 37.620717 39.451507)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23662      -0.07276      -0.31768
Nuclear contribution   :      0.18477       0.12050       0.28117
                        -----------------------------------------
Total Dipole Moment    :     -0.05185       0.04774      -0.03651
                        -----------------------------------------
Magnitude (a.u.)       :      0.07938
Magnitude (Debye)      :      0.20176



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002874     0.002453     0.001810 
Rotational constants in MHz :    86.171779    73.535217    54.272845 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.025719    -0.061322     0.043344 
x,y,z [Debye]:    -0.065372    -0.155868     0.110172 

 

Timings for individual modules:

Sum of individual times         ...     2031.558 sec (=  33.859 min)
GTO integral calculation        ...        5.652 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      242.079 sec (=   4.035 min)  11.9 %
MP2 module                      ...     1783.827 sec (=  29.730 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 58 seconds 129 msec
