
                                 *****************
                                 * 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  16.28  18.22  17.53  #1
| 14>   C  16.47  19.69  17.56  #2
| 15>   C  17.25  20.13  16.26  #3
| 16>   C  17.33  18.82  15.32  #4
| 17>   C  17.02  17.62  16.21  #5
| 18>   H  15.29  17.87  17.57  #6
| 19>   H  16.77  17.69  18.33  #7
| 20>   H  17.15  20.09  18.32  #8
| 21>   H  15.48  20.19  17.64  #9
| 22>   H  18.2  20.59  16.51  #10
| 23>   H  16.66  20.95  15.79  #11
| 24>   H  18.41  18.83  14.96  #12
| 25>   H  16.64  18.87  14.48  #13
| 26>   H  17.86  17.01  16.59  #14
| 27>   H  16.32  17.02  15.68  #15
| 28>   C  20.52  20.14  13.55  #16
| 29>   C  20.88  20.42  15.05  #17
| 30>   C  20.49  21.92  15.3  #18
| 31>   C  19.53  22.33  14.12  #19
| 32>   C  19.46  21.08  13.16  #20
| 33>   H  20.24  19.06  13.44  #21
| 34>   H  21.41  20.31  13.01  #22
| 35>   H  21.99  20.37  15.27  #23
| 36>   H  20.38  19.77  15.74  #24
| 37>   H  21.37  22.57  15.51  #25
| 38>   H  19.84  22.05  16.17  #26
| 39>   H  20.04  23.2  13.68  #27
| 40>   H  18.55  22.58  14.49  #28
| 41>   H  19.4  21.42  12.08  #29
| 42>   H  18.52  20.6  13.37  #30
| 43>   C  25.9  21.56  15.38  #31
| 44>   C  26.09  20.28  16.26  #32
| 45>   C  24.98  20.33  17.3  #33
| 46>   C  24.22  21.63  17.23  #34
| 47>   C  24.86  22.5  16.19  #35
| 48>   H  25.62  21.38  14.36  #36
| 49>   H  26.93  21.97  15.34  #37
| 50>   H  27.07  20.34  16.68  #38
| 51>   H  26.05  19.37  15.74  #39
| 52>   H  25.39  20.25  18.35  #40
| 53>   H  24.32  19.4  17.25  #41
| 54>   H  24.18  22.11  18.23  #42
| 55>   H  23.19  21.37  17.03  #43
| 56>   H  25.53  23.25  16.59  #44
| 57>   H  24.14  22.85  15.52  #45
| 58>   C  21.3  22.07  9.69  #46
| 59>   C  22.01  22.73  10.91  #47
| 60>   C  23.47  22.33  10.95  #48
| 61>   C  23.67  21.31  9.79  #49
| 62>   C  22.29  20.97  9.29  #50
| 63>   H  21.06  22.79  8.9  #51
| 64>   H  20.29  21.71  10.04  #52
| 65>   H  21.42  22.47  11.76  #53
| 66>   H  21.94  23.86  10.76  #54
| 67>   H  23.71  21.89  11.89  #55
| 68>   H  24.13  23.12  10.84  #56
| 69>   H  24.15  20.39  10.09  #57
| 70>   H  24.26  21.86  9.03  #58
| 71>   H  21.94  19.98  9.64  #59
| 72>   H  22.28  21.05  8.22  #60
| 73>   C  17.78  25.63  13.65  #61
| 74>   C  16.69  24.65  12.99  #62
| 75>   C  17.4  24.05  11.73  #63
| 76>   C  18.75  24.73  11.49  #64
| 77>   C  18.94  25.73  12.64  #65
| 78>   H  18.07  25.23  14.56  #66
| 79>   H  17.27  26.57  13.82  #67
| 80>   H  15.78  25.06  12.64  #68
| 81>   H  16.32  23.97  13.76  #69
| 82>   H  16.83  24.09  10.82  #70
| 83>   H  17.62  22.98  11.81  #71
| 84>   H  18.79  25.32  10.54  #72
| 85>   H  19.53  23.96  11.31  #73
| 86>   H  19.06  26.7  12.16  #74
| 87>   H  19.88  25.53  13.14  #75
| 88>   C  25.05  25.83  18.22  #76
| 89>   C  24  25.78  17.11  #77
| 90>   C  22.8  24.98  17.66  #78
| 91>   C  23.2  24.51  19.09  #79
| 92>   C  24.64  24.94  19.39  #80
| 93>   H  25.26  26.83  18.45  #81
| 94>   H  25.94  25.31  17.72  #82
| 95>   H  24.36  25.26  16.19  #83
| 96>   H  23.64  26.76  16.83  #84
| 97>   H  22.46  24.17  16.99  #85
| 98>   H  21.91  25.52  17.79  #86
| 99>   H  23.14  23.47  19.07  #87
|100>   H  22.43  24.99  19.75  #88
|101>   H  25.22  24.03  19.57  #89
|102>   H  24.64  25.53  20.29  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.280000   18.220000   17.530000
  C     16.470000   19.690000   17.560000
  C     17.250000   20.130000   16.260000
  C     17.330000   18.820000   15.320000
  C     17.020000   17.620000   16.210000
  H     15.290000   17.870000   17.570000
  H     16.770000   17.690000   18.330000
  H     17.150000   20.090000   18.320000
  H     15.480000   20.190000   17.640000
  H     18.200000   20.590000   16.510000
  H     16.660000   20.950000   15.790000
  H     18.410000   18.830000   14.960000
  H     16.640000   18.870000   14.480000
  H     17.860000   17.010000   16.590000
  H     16.320000   17.020000   15.680000
  C     20.520000   20.140000   13.550000
  C     20.880000   20.420000   15.050000
  C     20.490000   21.920000   15.300000
  C     19.530000   22.330000   14.120000
  C     19.460000   21.080000   13.160000
  H     20.240000   19.060000   13.440000
  H     21.410000   20.310000   13.010000
  H     21.990000   20.370000   15.270000
  H     20.380000   19.770000   15.740000
  H     21.370000   22.570000   15.510000
  H     19.840000   22.050000   16.170000
  H     20.040000   23.200000   13.680000
  H     18.550000   22.580000   14.490000
  H     19.400000   21.420000   12.080000
  H     18.520000   20.600000   13.370000
  C     25.900000   21.560000   15.380000
  C     26.090000   20.280000   16.260000
  C     24.980000   20.330000   17.300000
  C     24.220000   21.630000   17.230000
  C     24.860000   22.500000   16.190000
  H     25.620000   21.380000   14.360000
  H     26.930000   21.970000   15.340000
  H     27.070000   20.340000   16.680000
  H     26.050000   19.370000   15.740000
  H     25.390000   20.250000   18.350000
  H     24.320000   19.400000   17.250000
  H     24.180000   22.110000   18.230000
  H     23.190000   21.370000   17.030000
  H     25.530000   23.250000   16.590000
  H     24.140000   22.850000   15.520000
  C     21.300000   22.070000    9.690000
  C     22.010000   22.730000   10.910000
  C     23.470000   22.330000   10.950000
  C     23.670000   21.310000    9.790000
  C     22.290000   20.970000    9.290000
  H     21.060000   22.790000    8.900000
  H     20.290000   21.710000   10.040000
  H     21.420000   22.470000   11.760000
  H     21.940000   23.860000   10.760000
  H     23.710000   21.890000   11.890000
  H     24.130000   23.120000   10.840000
  H     24.150000   20.390000   10.090000
  H     24.260000   21.860000    9.030000
  H     21.940000   19.980000    9.640000
  H     22.280000   21.050000    8.220000
  C     17.780000   25.630000   13.650000
  C     16.690000   24.650000   12.990000
  C     17.400000   24.050000   11.730000
  C     18.750000   24.730000   11.490000
  C     18.940000   25.730000   12.640000
  H     18.070000   25.230000   14.560000
  H     17.270000   26.570000   13.820000
  H     15.780000   25.060000   12.640000
  H     16.320000   23.970000   13.760000
  H     16.830000   24.090000   10.820000
  H     17.620000   22.980000   11.810000
  H     18.790000   25.320000   10.540000
  H     19.530000   23.960000   11.310000
  H     19.060000   26.700000   12.160000
  H     19.880000   25.530000   13.140000
  C     25.050000   25.830000   18.220000
  C     24.000000   25.780000   17.110000
  C     22.800000   24.980000   17.660000
  C     23.200000   24.510000   19.090000
  C     24.640000   24.940000   19.390000
  H     25.260000   26.830000   18.450000
  H     25.940000   25.310000   17.720000
  H     24.360000   25.260000   16.190000
  H     23.640000   26.760000   16.830000
  H     22.460000   24.170000   16.990000
  H     21.910000   25.520000   17.790000
  H     23.140000   23.470000   19.070000
  H     22.430000   24.990000   19.750000
  H     25.220000   24.030000   19.570000
  H     24.640000   25.530000   20.290000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   30.764741   34.430810   33.126899
   1 C     6.0000    0    12.011   31.123789   37.208708   33.183591
   2 C     6.0000    0    12.011   32.597776   38.040187   30.726947
   3 C     6.0000    0    12.011   32.748954   35.564646   28.950604
   4 C     6.0000    0    12.011   32.163139   33.296974   30.632461
   5 H     1.0000    0     1.008   28.893913   33.769406   33.202488
   6 H     1.0000    0     1.008   31.690707   33.429255   34.638680
   7 H     1.0000    0     1.008   32.408803   37.964598   34.619783
   8 H     1.0000    0     1.008   29.252961   38.153571   33.334769
   9 H     1.0000    0     1.008   34.393016   38.909461   31.199378
  10 H     1.0000    0     1.008   31.482837   39.589763   29.838776
  11 H     1.0000    0     1.008   34.789858   35.583543   28.270303
  12 H     1.0000    0     1.008   31.445043   35.659132   27.363234
  13 H     1.0000    0     1.008   33.750509   32.144242   31.350557
  14 H     1.0000    0     1.008   30.840331   32.163139   29.630906
  15 C     6.0000    0    12.011   38.777180   38.059084   25.605789
  16 C     6.0000    0    12.011   39.457482   38.588208   28.440378
  17 C     6.0000    0    12.011   38.720488   41.422797   28.912810
  18 C     6.0000    0    12.011   36.906351   42.197585   26.682933
  19 C     6.0000    0    12.011   36.774071   39.835427   24.868796
  20 H     1.0000    0     1.008   38.248057   36.018180   25.397919
  21 H     1.0000    0     1.008   40.459037   38.380338   24.585337
  22 H     1.0000    0     1.008   41.555078   38.493721   28.856118
  23 H     1.0000    0     1.008   38.512619   37.359886   29.744289
  24 H     1.0000    0     1.008   40.383447   42.651119   29.309652
  25 H     1.0000    0     1.008   37.492166   41.668461   30.556872
  26 H     1.0000    0     1.008   37.870112   43.841646   25.851454
  27 H     1.0000    0     1.008   35.054420   42.670016   27.382132
  28 H     1.0000    0     1.008   36.660687   40.477934   22.827892
  29 H     1.0000    0     1.008   34.997728   38.928358   25.265638
  30 C     6.0000    0    12.011   48.943907   40.742495   29.063988
  31 C     6.0000    0    12.011   49.302955   38.323646   30.726947
  32 C     6.0000    0    12.011   47.205359   38.418132   32.692262
  33 C     6.0000    0    12.011   45.769167   40.874776   32.559981
  34 C     6.0000    0    12.011   46.978592   42.518838   30.594666
  35 H     1.0000    0     1.008   48.414784   40.402345   27.136467
  36 H     1.0000    0     1.008   50.890325   41.517283   28.988399
  37 H     1.0000    0     1.008   51.154886   38.437030   31.520632
  38 H     1.0000    0     1.008   49.227366   36.603995   29.744289
  39 H     1.0000    0     1.008   47.980147   38.266954   34.676475
  40 H     1.0000    0     1.008   45.958140   36.660687   32.597776
  41 H     1.0000    0     1.008   45.693578   41.781845   34.449707
  42 H     1.0000    0     1.008   43.822749   40.383447   32.182036
  43 H     1.0000    0     1.008   48.244708   43.936133   31.350557
  44 H     1.0000    0     1.008   45.617989   43.180242   29.328550
  45 C     6.0000    0    12.011   40.251167   41.706256   18.311446
  46 C     6.0000    0    12.011   41.592872   42.953475   20.616912
  47 C     6.0000    0    12.011   44.351872   42.197585   20.692501
  48 C     6.0000    0    12.011   44.729818   40.270064   18.500419
  49 C     6.0000    0    12.011   42.121996   39.627557   17.555556
  50 H     1.0000    0     1.008   39.797632   43.066859   16.818563
  51 H     1.0000    0     1.008   38.342543   41.025954   18.972850
  52 H     1.0000    0     1.008   40.477934   42.462146   22.223179
  53 H     1.0000    0     1.008   41.460591   45.088866   20.333453
  54 H     1.0000    0     1.008   44.805407   41.366105   22.468844
  55 H     1.0000    0     1.008   45.599092   43.690468   20.484631
  56 H     1.0000    0     1.008   45.636886   38.531516   19.067337
  57 H     1.0000    0     1.008   45.844756   41.309413   17.064227
  58 H     1.0000    0     1.008   41.460591   37.756728   18.216960
  59 H     1.0000    0     1.008   42.103098   39.778735   15.533549
  60 C     6.0000    0    12.011   33.599331   48.433681   25.794762
  61 C     6.0000    0    12.011   31.539529   46.581749   24.547542
  62 C     6.0000    0    12.011   32.881235   45.447914   22.166488
  63 C     6.0000    0    12.011   35.432365   46.732927   21.712953
  64 C     6.0000    0    12.011   35.791413   48.622653   23.886138
  65 H     1.0000    0     1.008   34.147351   47.677790   27.514413
  66 H     1.0000    0     1.008   32.635570   50.210023   26.116015
  67 H     1.0000    0     1.008   29.819878   47.356537   23.886138
  68 H     1.0000    0     1.008   30.840331   45.296735   26.002632
  69 H     1.0000    0     1.008   31.804091   45.523503   20.446837
  70 H     1.0000    0     1.008   33.296974   43.425907   22.317666
  71 H     1.0000    0     1.008   35.507954   47.847866   19.917713
  72 H     1.0000    0     1.008   36.906351   45.277838   21.372803
  73 H     1.0000    0     1.008   36.018180   50.455688   22.979070
  74 H     1.0000    0     1.008   37.567756   48.244708   24.831001
  75 C     6.0000    0    12.011   47.337640   48.811626   34.430810
  76 C     6.0000    0    12.011   45.353427   48.717140   32.333214
  77 C     6.0000    0    12.011   43.085756   47.205359   33.372564
  78 C     6.0000    0    12.011   43.841646   46.317188   36.074872
  79 C     6.0000    0    12.011   46.562852   47.129770   36.641790
  80 H     1.0000    0     1.008   47.734482   50.701352   34.865447
  81 H     1.0000    0     1.008   49.019496   47.828968   33.485947
  82 H     1.0000    0     1.008   46.033729   47.734482   30.594666
  83 H     1.0000    0     1.008   44.673126   50.569071   31.804091
  84 H     1.0000    0     1.008   42.443249   45.674681   32.106447
  85 H     1.0000    0     1.008   41.403900   48.225811   33.618228
  86 H     1.0000    0     1.008   43.728263   44.351872   36.037077
  87 H     1.0000    0     1.008   42.386557   47.224256   37.322091
  88 H     1.0000    0     1.008   47.658893   45.410119   36.981940
  89 H     1.0000    0     1.008   46.562852   48.244708   38.342543

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.482531618550     0.00000000     0.00000000
 C      2   1   0     1.578606980854   108.84630876     0.00000000
 C      3   2   1     1.614341971207   106.13014588     8.21953668
 C      4   3   2     1.525844028726   106.76712927   343.10165596
 H      1   2   3     1.050809211989   116.75867402   238.28294088
 H      1   2   3     1.077497099764   114.48262874   116.92066326
 H      2   1   3     1.095445115010   117.10715299   248.40635656
 H      2   1   3     1.111980215651   109.46328497   122.65396889
 H      3   2   1     1.084711943329   111.17050210   241.52685073
 H      3   2   1     1.114181313791   106.91011763   128.15447963
 H      4   3   2     1.138463877336   102.94462903   224.36067359
 H      4   3   2     1.088209538646   112.38086515   104.96664970
 H      5   4   3     1.105486318323   118.69067358   259.93615311
 H      5   4   3     1.063437821408   106.66377442   133.61089970
 C     12   4   3     2.855923668448   149.43161059   299.09453186
 C     16  12   4     1.567801007781    77.24445262   102.45348086
 C     17  16  12     1.569904455691   105.42384072   255.53608908
 C     18  17  16     1.575468184382   106.30524567    17.01759436
 C     16  12   4     1.469455681537    83.77165212   352.60035885
 H     16  12   4     1.121115515904    54.69334062   226.95811808
 H     16  12   4     1.054798558968   161.81713353   203.34567311
 H     17  16  12     1.132695899172   113.76359297   141.32134343
 H     17  16  12     1.071727577326   113.61158474    17.49974228
 H     18  17  16     1.114001795331   113.03415572   245.92500442
 H     18  17  16     1.093754999989   112.82173875   127.64162929
 H     19  18  17     1.100272693472   102.87654583   236.66947347
 H     19  18  17     1.076940109755   110.95162877   116.66054904
 H     20  16  12     1.133843022645   118.86809837   224.48450462
 H     20  16  12     1.076150547089   107.03623866   344.18434916
 C     23  17  16     4.088557202731   158.36371797    76.76509642
 C     31  23  17     1.564896162689    83.86753523   172.67202360
 C     32  31  23     1.521906698849   105.59584318   312.00171950
 C     33  32  31     1.507481343168   111.36467609   353.17375395
 C     34  33  32     1.499366532906   108.50552614   356.95133758
 H     31  23  17     1.072939886480    71.09659266   292.20455407
 H     31  23  17     1.109324118551   174.01343225   350.28013412
 H     32  31  23     1.067895125937   106.65629591   190.96471547
 H     32  31  23     1.048856520216   115.22880303    73.41053147
 H     33  32  31     1.130044246921   111.59252327   234.07037176
 H     33  32  31     1.141490254010   111.40782333   121.86773816
 H     34  33  32     1.109954954041   110.44225963   232.69116267
 H     34  33  32     1.080971785016   106.35279625   120.83634474
 H     35  34  33     1.082312339392   114.20324812   260.80537045
 H     35  34  33     1.043934863868   110.20097911   128.74929840
 C     29  20  16     3.121634187409   139.41996294   325.47454918
 C     46  29  20     1.558236182355    76.47256163   317.35312747
 C     47  46  29     1.514331535695   110.37097141   130.58909455
 C     48  47  46     1.557562197795   106.08754787   355.88155773
 C     49  48  47     1.506651917332   106.10062448   349.98405503
 H     46  29  20     1.095490757606   123.75412257   208.88420268
 H     46  29  20     1.127918436767    31.89032330   151.13558927
 H     47  46  29     1.066864564975   105.57997801     3.76293863
 H     47  46  29     1.142059543106   106.75761069   248.79614189
 H     48  47  46     1.065269918847   110.46418296   235.54740785
 H     48  47  46     1.035277740512   114.22170381   116.96638523
 H     49  48  47     1.080185169311   114.07769759   231.36748182
 H     49  48  47     1.108241850861   104.71970852   108.42121143
 H     50  49  48     1.106842355532   112.73922166   256.79367820
 H     50  49  48     1.073033084299   108.82235642   131.54783007
 C     28  19  18     3.255917689377   110.12230666   121.49491731
 C     61  28  19     1.607513608029    72.25389657   119.42232469
 C     62  61  28     1.565790535161   104.86441446   281.30121544
 C     63  62  61     1.530522786501   110.84844572   352.66695995
 C     64  63  62     1.535773420788   106.31987971     2.53977617
 H     61  28  19     1.035470907365    49.09321951   255.08245817
 H     61  28  19     1.082866566111   152.13426041   210.04718457
 H     62  61  28     1.057686153828   118.87696882   163.38306306
 H     62  61  28     1.091879114188   108.65715822    49.36261702
 H     63  62  61     1.074523150053   115.25780938   228.84665934
 H     63  62  61     1.095308175812   113.99404771   111.59949524
 H     64  63  62     1.119017426138   113.50984176   245.50066717
 H     64  63  62     1.110720486891   109.68366883   132.51282221
 H     65  64  63     1.088898526034   105.28311865   238.18538169
 H     65  64  63     1.083328205116   109.43534720   124.87303451
 C     44  35  34     3.089287943847   132.65158100   289.64098404
 C     76  44  35     1.528757665557    72.32010711   316.75183095
 C     77  76  44     1.543534904043   106.98967075    87.77947553
 C     78  77  76     1.557497993578   106.49284630   357.47857767
 C     76  44  35     1.526138918972    87.66240134    69.32559818
 H     76  44  35     1.047377677822   151.89417780   219.00604588
 H     76  44  35     1.145643923739    43.10966173   186.17266565
 H     77  76  44     1.116422858956   113.08476532   329.45025386
 H     77  76  44     1.080925529350   112.77897234   205.95953969
 H     78  77  76     1.104807675571   113.77541706   230.39981228
 H     78  77  76     1.049094847952   115.90710084   113.87659697
 H     79  78  77     1.041921302210   105.59265084   238.76211464
 H     79  78  77     1.122007130102   103.57583341   119.20347265
 H     80  76  44     1.094029250066   117.95536091    40.50138917
 H     80  76  44     1.076150547089   108.74934467   164.61543208

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.801578743938     0.00000000     0.00000000
 C      2   1   0     2.983134866910   108.84630876     0.00000000
 C      3   2   1     3.050664212076   106.13014588     8.21953668
 C      4   3   2     2.883427337372   106.76712927   343.10165596
 H      1   2   3     1.985741629660   116.75867402   238.28294088
 H      1   2   3     2.036174428649   114.48262874   116.92066326
 H      2   1   3     2.070091262111   117.10715299   248.40635656
 H      2   1   3     2.101338073920   109.46328497   122.65396889
 H      3   2   1     2.049808507085   111.17050210   241.52685073
 H      3   2   1     2.105497546597   106.91011763   128.15447963
 H      4   3   2     2.151384941528   102.94462903   224.36067359
 H      4   3   2     2.056418004362   112.38086515   104.96664970
 H      5   4   3     2.089066386428   118.69067358   259.93615311
 H      5   4   3     2.009606242914   106.66377442   133.61089970
 C     12   4   3     5.396913592750   149.43161059   299.09453186
 C     16  12   4     2.962714537192    77.24445262   102.45348086
 C     17  16  12     2.966689477680   105.42384072   255.53608908
 C     18  17  16     2.977203401188   106.30524567    17.01759436
 C     16  12   4     2.776868804039    83.77165212   352.60035885
 H     16  12   4     2.118601289548    54.69334062   226.95811808
 H     16  12   4     1.993280402903   161.81713353   203.34567311
 H     17  16  12     2.140485042450   113.76359297   141.32134343
 H     17  16  12     2.025271611316   113.61158474    17.49974228
 H     18  17  16     2.105158305872   113.03415572   245.92500442
 H     18  17  16     2.066897407585   112.82173875   127.64162929
 H     19  18  17     2.079214063294   102.87654583   236.66947347
 H     19  18  17     2.035121870073   110.95162877   116.66054904
 H     20  16  12     2.142652791656   118.86809837   224.48450462
 H     20  16  12     2.033629812868   107.03623866   344.18434916
 C     23  17  16     7.726253396032   158.36371797    76.76509642
 C     31  23  17     2.957225175507    83.86753523   172.67202360
 C     32  31  23     2.875986862204   105.59584318   312.00171950
 C     33  32  31     2.848726890584   111.36467609   353.17375395
 C     34  33  32     2.833392121560   108.50552614   356.95133758
 H     31  23  17     2.027562543608    71.09659266   292.20455407
 H     31  23  17     2.096318777816   174.01343225   350.28013412
 H     32  31  23     2.018029327770   106.65629591   190.96471547
 H     32  31  23     1.982051576986   115.22880303    73.41053147
 H     33  32  31     2.135474145895   111.59252327   234.07037176
 H     33  32  31     2.157103964619   111.40782333   121.86773816
 H     34  33  32     2.097510884127   110.44225963   232.69116267
 H     34  33  32     2.042740632176   106.35279625   120.83634474
 H     35  34  33     2.045273912814   114.20324812   260.80537045
 H     35  34  33     1.972750994364   110.20097911   128.74929840
 C     29  20  16     5.899033704489   139.41996294   325.47454918
 C     46  29  20     2.944639636618    76.47256163   317.35312747
 C     47  46  29     2.861671878424   110.37097141   130.58909455
 C     48  47  46     2.943365990381   106.08754787   355.88155773
 C     49  48  47     2.847159502905   106.10062448   349.98405503
 H     46  29  20     2.070177514117   123.75412257   208.88420268
 H     46  29  20     2.131456946891    31.89032330   151.13558927
 H     47  46  29     2.016081849788   105.57997801     3.76293863
 H     47  46  29     2.158179765102   106.75761069   248.79614189
 H     48  47  46     2.013068405325   110.46418296   235.54740785
 H     48  47  46     1.956391402113   114.22170381   116.96638523
 H     49  48  47     2.041254143922   114.07769759   231.36748182
 H     49  48  47     2.094273588277   104.71970852   108.42121143
 H     50  49  48     2.091628925380   112.73922166   256.79367820
 H     50  49  48     2.027738661962   108.82235642   131.54783007
 C     28  19  18     6.152792747513   110.12230666   121.49491731
 C     61  28  19     3.037760475727    72.25389657   119.42232469
 C     62  61  28     2.958915294540   104.86441446   281.30121544
 C     63  62  61     2.892268908214   110.84844572   352.66695995
 C     64  63  62     2.902191169045   106.31987971     2.53977617
 H     61  28  19     1.956756434563    49.09321951   255.08245817
 H     61  28  19     2.046321249529   152.13426041   210.04718457
 H     62  61  28     1.998737166376   118.87696882   163.38306306
 H     62  61  28     2.063352497164   108.65715822    49.36261702
 H     63  62  61     2.030554478159   115.25780938   228.84665934
 H     63  62  61     2.069832484529   113.99404771   111.59949524
 H     64  63  62     2.114636474486   113.50984176   245.50066717
 H     64  63  62     2.098957531560   109.68366883   132.51282221
 H     65  64  63     2.057720001836   105.28311865   238.18538169
 H     65  64  63     2.047193620822   109.43534720   124.87303451
 C     44  35  34     5.837908162696   132.65158100   289.64098404
 C     76  44  35     2.888933313036    72.32010711   316.75183095
 C     77  76  44     2.916858246790   106.98967075    87.77947553
 C     78  77  76     2.943244661995   106.49284630   357.47857767
 C     76  44  35     2.883984599175    87.66240134    69.32559818
 H     76  44  35     1.979256969866   151.89417780   219.00604588
 H     76  44  35     2.164953262858    43.10966173   186.17266565
 H     77  76  44     2.109733453077   113.08476532   329.45025386
 H     77  76  44     2.042653221635   112.77897234   205.95953969
 H     78  77  76     2.087783937483   113.77541706   230.39981228
 H     78  77  76     1.982501951138   115.90710084   113.87659697
 H     79  78  77     1.968945914276   105.59265084   238.76211464
 H     79  78  77     2.120286196200   103.57583341   119.20347265
 H     80  76  44     2.067415665124   117.95536091    40.50138917
 H     80  76  44     2.033629812868   108.74934467   164.61543208

---------------------
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             ...     86992
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    157540
          la=0 lb=0:  30335 shell pairs
          la=1 lb=0:  27473 shell pairs
          la=1 lb=1:   6261 shell pairs
          la=2 lb=0:  10110 shell pairs
          la=2 lb=1:   4513 shell pairs
          la=2 lb=2:    826 shell pairs
          la=3 lb=0:   4582 shell pairs
          la=3 lb=1:   2040 shell pairs
          la=3 lb=2:    696 shell pairs
          la=3 lb=3:    156 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3037.266962848979 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.9 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            ....   3037.2669628490 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.580e-05
Time for diagonalization                   ...    0.287 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.250 sec
Total time needed                          ...    0.548 sec

Time for model grid setup =    0.881 sec

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

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

Total number of grid points                  ...    46588
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94811
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
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                  ...   204220
Total number of batches                      ...     3235
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    4.462 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4372911500   0.000000000000 0.03273817  0.00043121  0.2227308 0.7000
  1  -1170.0651891197  -0.627897969753 0.02626604  0.00034604  0.1627482 0.7000
                               ***Turning on DIIS***
  2  -1170.4368057331  -0.371616613398 0.01897491  0.00023222  0.1207607 0.7000
  3  -1174.7906236820  -4.353817948881 0.04730742  0.00051170  0.0891040 0.0000
  4  -1170.9859010208   3.804722661162 0.00523068  0.00009024  0.0081049 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  -1171.22270344  -0.2368024235  0.000863  0.000863  0.002480  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19877450   0.0239289480  0.000358  0.000429  0.003157  0.000038
  7  -1171.19889923  -0.0001247287  0.000134  0.000261  0.001324  0.000015
  8  -1171.19891819  -0.0000189659  0.000043  0.000042  0.000323  0.000004
  9  -1171.19891946  -0.0000012739  0.000013  0.000012  0.000058  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.572139625 Eh
New exchange energy                            =   -177.572129688 Eh
Exchange energy change after final integration =      0.000009937 Eh
Total energy after final integration           =  -1171.198909523 Eh
Final COS-X integration done in                =    46.575 sec

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

Total Energy       :        -1171.19890952 Eh          -31869.94256 eV

Components:
Nuclear Repulsion  :         3037.26696285 Eh           82648.23581 eV
Electronic Energy  :        -4208.46587237 Eh         -114518.17838 eV
One Electron Energy:        -7627.34639897 Eh         -207550.64719 eV
Two Electron Energy:         3418.88052660 Eh           93032.46881 eV
Max COSX asymmetry :            0.00000582 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.90264397 Eh          -63726.41073 eV
Kinetic Energy     :         1170.70373445 Eh           31856.46817 eV
Virial Ratio       :            2.00042297


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

  Last Energy change         ...    4.0718e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7009e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4217e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6925e-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     -11.222839      -305.3890 
   1   2.0000     -11.218338      -305.2665 
   2   2.0000     -11.217971      -305.2565 
   3   2.0000     -11.214194      -305.1537 
   4   2.0000     -11.213948      -305.1470 
   5   2.0000     -11.213748      -305.1416 
   6   2.0000     -11.212565      -305.1094 
   7   2.0000     -11.212207      -305.0997 
   8   2.0000     -11.212106      -305.0969 
   9   2.0000     -11.211772      -305.0878 
  10   2.0000     -11.211450      -305.0791 
  11   2.0000     -11.210798      -305.0613 
  12   2.0000     -11.210259      -305.0467 
  13   2.0000     -11.209886      -305.0365 
  14   2.0000     -11.209254      -305.0193 
  15   2.0000     -11.208968      -305.0115 
  16   2.0000     -11.208233      -304.9915 
  17   2.0000     -11.207572      -304.9736 
  18   2.0000     -11.207540      -304.9727 
  19   2.0000     -11.207124      -304.9613 
  20   2.0000     -11.205897      -304.9280 
  21   2.0000     -11.205751      -304.9240 
  22   2.0000     -11.205624      -304.9205 
  23   2.0000     -11.205122      -304.9069 
  24   2.0000     -11.204033      -304.8772 
  25   2.0000     -11.203407      -304.8602 
  26   2.0000     -11.201336      -304.8038 
  27   2.0000     -11.200679      -304.7860 
  28   2.0000     -11.198505      -304.7268 
  29   2.0000     -11.198412      -304.7243 
  30   2.0000      -1.112069       -30.2609 
  31   2.0000      -1.109535       -30.1920 
  32   2.0000      -1.105803       -30.0904 
  33   2.0000      -1.105395       -30.0793 
  34   2.0000      -1.096093       -29.8262 
  35   2.0000      -1.095128       -29.7999 
  36   2.0000      -0.972015       -26.4499 
  37   2.0000      -0.966116       -26.2894 
  38   2.0000      -0.965448       -26.2712 
  39   2.0000      -0.964020       -26.2323 
  40   2.0000      -0.962083       -26.1796 
  41   2.0000      -0.960354       -26.1326 
  42   2.0000      -0.960006       -26.1231 
  43   2.0000      -0.957810       -26.0633 
  44   2.0000      -0.954125       -25.9631 
  45   2.0000      -0.952392       -25.9159 
  46   2.0000      -0.949872       -25.8473 
  47   2.0000      -0.948974       -25.8229 
  48   2.0000      -0.786681       -21.4067 
  49   2.0000      -0.782938       -21.3048 
  50   2.0000      -0.775712       -21.1082 
  51   2.0000      -0.775035       -21.0898 
  52   2.0000      -0.772077       -21.0093 
  53   2.0000      -0.769636       -20.9429 
  54   2.0000      -0.768311       -20.9068 
  55   2.0000      -0.767390       -20.8817 
  56   2.0000      -0.765500       -20.8303 
  57   2.0000      -0.762547       -20.7500 
  58   2.0000      -0.760802       -20.7025 
  59   2.0000      -0.759346       -20.6629 
  60   2.0000      -0.666619       -18.1396 
  61   2.0000      -0.665058       -18.0971 
  62   2.0000      -0.658540       -17.9198 
  63   2.0000      -0.655785       -17.8448 
  64   2.0000      -0.649512       -17.6741 
  65   2.0000      -0.647554       -17.6208 
  66   2.0000      -0.639253       -17.3950 
  67   2.0000      -0.637755       -17.3542 
  68   2.0000      -0.633275       -17.2323 
  69   2.0000      -0.628494       -17.1022 
  70   2.0000      -0.627511       -17.0755 
  71   2.0000      -0.623812       -16.9748 
  72   2.0000      -0.585101       -15.9214 
  73   2.0000      -0.584395       -15.9022 
  74   2.0000      -0.582686       -15.8557 
  75   2.0000      -0.580327       -15.7915 
  76   2.0000      -0.579075       -15.7574 
  77   2.0000      -0.577370       -15.7110 
  78   2.0000      -0.570661       -15.5285 
  79   2.0000      -0.569575       -15.4989 
  80   2.0000      -0.568710       -15.4754 
  81   2.0000      -0.564427       -15.3588 
  82   2.0000      -0.561208       -15.2712 
  83   2.0000      -0.558214       -15.1898 
  84   2.0000      -0.498326       -13.5602 
  85   2.0000      -0.494749       -13.4628 
  86   2.0000      -0.489226       -13.3125 
  87   2.0000      -0.487699       -13.2710 
  88   2.0000      -0.484957       -13.1963 
  89   2.0000      -0.483810       -13.1651 
  90   2.0000      -0.482777       -13.1370 
  91   2.0000      -0.481129       -13.0922 
  92   2.0000      -0.477519       -12.9939 
  93   2.0000      -0.477368       -12.9899 
  94   2.0000      -0.475257       -12.9324 
  95   2.0000      -0.469986       -12.7890 
  96   2.0000      -0.468168       -12.7395 
  97   2.0000      -0.466781       -12.7018 
  98   2.0000      -0.465790       -12.6748 
  99   2.0000      -0.464358       -12.6358 
 100   2.0000      -0.463723       -12.6185 
 101   2.0000      -0.460427       -12.5288 
 102   2.0000      -0.454798       -12.3757 
 103   2.0000      -0.453413       -12.3380 
 104   2.0000      -0.453019       -12.3273 
 105   2.0000      -0.449765       -12.2387 
 106   2.0000      -0.449324       -12.2267 
 107   2.0000      -0.448331       -12.1997 
 108   2.0000      -0.446859       -12.1596 
 109   2.0000      -0.442775       -12.0485 
 110   2.0000      -0.442264       -12.0346 
 111   2.0000      -0.441445       -12.0123 
 112   2.0000      -0.440482       -11.9861 
 113   2.0000      -0.435860       -11.8603 
 114   2.0000      -0.435286       -11.8447 
 115   2.0000      -0.432785       -11.7767 
 116   2.0000      -0.430872       -11.7246 
 117   2.0000      -0.427911       -11.6440 
 118   2.0000      -0.424533       -11.5521 
 119   2.0000      -0.423143       -11.5143 
 120   0.0000       0.108020         2.9394 
 121   0.0000       0.120884         3.2894 
 122   0.0000       0.128918         3.5080 
 123   0.0000       0.132064         3.5936 
 124   0.0000       0.140997         3.8367 
 125   0.0000       0.145941         3.9712 
 126   0.0000       0.150005         4.0818 
 127   0.0000       0.153135         4.1670 
 128   0.0000       0.157945         4.2979 
 129   0.0000       0.161390         4.3917 
 130   0.0000       0.164959         4.4888 
 131   0.0000       0.165222         4.4959 
 132   0.0000       0.168950         4.5974 
 133   0.0000       0.173245         4.7142 
 134   0.0000       0.176656         4.8070 
 135   0.0000       0.178819         4.8659 
 136   0.0000       0.180196         4.9034 
 137   0.0000       0.185846         5.0571 
 138   0.0000       0.188470         5.1285 
 139   0.0000       0.190149         5.1742 
 140   0.0000       0.192311         5.2330 
 141   0.0000       0.196357         5.3431 
 142   0.0000       0.197964         5.3869 
 143   0.0000       0.199053         5.4165 
 144   0.0000       0.201286         5.4773 
 145   0.0000       0.204160         5.5555 
 146   0.0000       0.205647         5.5959 
 147   0.0000       0.206647         5.6232 
 148   0.0000       0.210682         5.7329 
 149   0.0000       0.213476         5.8090 
 150   0.0000       0.218758         5.9527 
 151   0.0000       0.219479         5.9723 
 152   0.0000       0.221598         6.0300 
 153   0.0000       0.227599         6.1933 
 154   0.0000       0.232626         6.3301 
 155   0.0000       0.234313         6.3760 
 156   0.0000       0.238717         6.4958 
 157   0.0000       0.244618         6.6564 
 158   0.0000       0.250131         6.8064 
 159   0.0000       0.252907         6.8820 
 160   0.0000       0.255066         6.9407 
 161   0.0000       0.259446         7.0599 
 162   0.0000       0.262976         7.1559 
 163   0.0000       0.263898         7.1810 
 164   0.0000       0.266223         7.2443 
 165   0.0000       0.267251         7.2723 
 166   0.0000       0.268549         7.3076 
 167   0.0000       0.270954         7.3730 
 168   0.0000       0.272756         7.4221 
 169   0.0000       0.278029         7.5656 
 170   0.0000       0.279250         7.5988 
 171   0.0000       0.281793         7.6680 
 172   0.0000       0.283562         7.7161 
 173   0.0000       0.285726         7.7750 
 174   0.0000       0.287963         7.8359 
 175   0.0000       0.288943         7.8625 
 176   0.0000       0.293088         7.9753 
 177   0.0000       0.294582         8.0160 
 178   0.0000       0.295901         8.0519 
 179   0.0000       0.297824         8.1042 
 180   0.0000       0.299788         8.1576 
 181   0.0000       0.304897         8.2967 
 182   0.0000       0.305899         8.3239 
 183   0.0000       0.309949         8.4341 
 184   0.0000       0.310372         8.4456 
 185   0.0000       0.312991         8.5169 
 186   0.0000       0.314127         8.5478 
 187   0.0000       0.320603         8.7240 
 188   0.0000       0.322955         8.7880 
 189   0.0000       0.326089         8.8733 
 190   0.0000       0.328575         8.9410 
 191   0.0000       0.330860         9.0031 
 192   0.0000       0.332432         9.0459 
 193   0.0000       0.336640         9.1604 
 194   0.0000       0.339297         9.2327 
 195   0.0000       0.342533         9.3208 
 196   0.0000       0.344189         9.3659 
 197   0.0000       0.347093         9.4449 
 198   0.0000       0.348484         9.4827 
 199   0.0000       0.351063         9.5529 
 200   0.0000       0.353780         9.6269 
 201   0.0000       0.354813         9.6549 
 202   0.0000       0.358339         9.7509 
 203   0.0000       0.362592         9.8666 
 204   0.0000       0.363866         9.9013 
 205   0.0000       0.368136        10.0175 
 206   0.0000       0.370597        10.0845 
 207   0.0000       0.376209        10.2372 
 208   0.0000       0.380221        10.3463 
 209   0.0000       0.381792        10.3891 
 210   0.0000       0.385435        10.4882 
 211   0.0000       0.388608        10.5745 
 212   0.0000       0.393695        10.7130 
 213   0.0000       0.394420        10.7327 
 214   0.0000       0.399083        10.8596 
 215   0.0000       0.402244        10.9456 
 216   0.0000       0.406510        11.0617 
 217   0.0000       0.408894        11.1266 
 218   0.0000       0.410255        11.1636 
 219   0.0000       0.413951        11.2642 
 220   0.0000       0.416840        11.3428 
 221   0.0000       0.421469        11.4688 
 222   0.0000       0.427948        11.6451 
 223   0.0000       0.431777        11.7492 
 224   0.0000       0.435656        11.8548 
 225   0.0000       0.438537        11.9332 
 226   0.0000       0.439638        11.9632 
 227   0.0000       0.446901        12.1608 
 228   0.0000       0.449344        12.2273 
 229   0.0000       0.452858        12.3229 
 230   0.0000       0.457283        12.4433 
 231   0.0000       0.460226        12.5234 
 232   0.0000       0.463583        12.6147 
 233   0.0000       0.467853        12.7309 
 234   0.0000       0.473127        12.8744 
 235   0.0000       0.475946        12.9511 
 236   0.0000       0.482059        13.1175 
 237   0.0000       0.483008        13.1433 
 238   0.0000       0.488032        13.2800 
 239   0.0000       0.497138        13.5278 
 240   0.0000       0.497971        13.5505 
 241   0.0000       0.499684        13.5971 
 242   0.0000       0.503874        13.7111 
 243   0.0000       0.507777        13.8173 
 244   0.0000       0.512913        13.9571 
 245   0.0000       0.514834        14.0093 
 246   0.0000       0.519069        14.1246 
 247   0.0000       0.519801        14.1445 
 248   0.0000       0.521407        14.1882 
 249   0.0000       0.527200        14.3458 
 250   0.0000       0.529722        14.4145 
 251   0.0000       0.531946        14.4750 
 252   0.0000       0.532820        14.4988 
 253   0.0000       0.536483        14.5985 
 254   0.0000       0.540013        14.6945 
 255   0.0000       0.541795        14.7430 
 256   0.0000       0.544077        14.8051 
 257   0.0000       0.547077        14.8867 
 258   0.0000       0.549417        14.9504 
 259   0.0000       0.553760        15.0686 
 260   0.0000       0.557589        15.1728 
 261   0.0000       0.559296        15.2192 
 262   0.0000       0.560276        15.2459 
 263   0.0000       0.561989        15.2925 
 264   0.0000       0.564646        15.3648 
 265   0.0000       0.570045        15.5117 
 266   0.0000       0.570249        15.5173 
 267   0.0000       0.572105        15.5678 
 268   0.0000       0.572144        15.5688 
 269   0.0000       0.577254        15.7079 
 270   0.0000       0.580223        15.7887 
 271   0.0000       0.581756        15.8304 
 272   0.0000       0.585658        15.9366 
 273   0.0000       0.587812        15.9952 
 274   0.0000       0.590809        16.0767 
 275   0.0000       0.591046        16.0832 
 276   0.0000       0.592238        16.1156 
 277   0.0000       0.593764        16.1571 
 278   0.0000       0.595910        16.2155 
 279   0.0000       0.598090        16.2749 
 280   0.0000       0.601358        16.3638 
 281   0.0000       0.602003        16.3813 
 282   0.0000       0.604297        16.4438 
 283   0.0000       0.606942        16.5157 
 284   0.0000       0.608803        16.5664 
 285   0.0000       0.609711        16.5911 
 286   0.0000       0.610987        16.6258 
 287   0.0000       0.611763        16.6469 
 288   0.0000       0.613994        16.7076 
 289   0.0000       0.614197        16.7132 
 290   0.0000       0.618317        16.8253 
 291   0.0000       0.621388        16.9088 
 292   0.0000       0.623208        16.9584 
 293   0.0000       0.625655        17.0249 
 294   0.0000       0.628618        17.1056 
 295   0.0000       0.628681        17.1073 
 296   0.0000       0.630545        17.1580 
 297   0.0000       0.633774        17.2459 
 298   0.0000       0.638005        17.3610 
 299   0.0000       0.639973        17.4146 
 300   0.0000       0.640903        17.4398 
 301   0.0000       0.643071        17.4989 
 302   0.0000       0.646945        17.6043 
 303   0.0000       0.648812        17.6551 
 304   0.0000       0.650626        17.7044 
 305   0.0000       0.652172        17.7465 
 306   0.0000       0.655541        17.8382 
 307   0.0000       0.660915        17.9844 
 308   0.0000       0.663658        18.0591 
 309   0.0000       0.665813        18.1177 
 310   0.0000       0.669437        18.2163 
 311   0.0000       0.671358        18.2686 
 312   0.0000       0.672107        18.2890 
 313   0.0000       0.678619        18.4662 
 314   0.0000       0.681006        18.5311 
 315   0.0000       0.684503        18.6263 
 316   0.0000       0.687696        18.7132 
 317   0.0000       0.690322        18.7846 
 318   0.0000       0.691377        18.8133 
 319   0.0000       0.693841        18.8804 
 320   0.0000       0.695705        18.9311 
 321   0.0000       0.697587        18.9823 
 322   0.0000       0.699967        19.0471 
 323   0.0000       0.702589        19.1184 
 324   0.0000       0.704439        19.1688 
 325   0.0000       0.708019        19.2662 
 326   0.0000       0.711489        19.3606 
 327   0.0000       0.712896        19.3989 
 328   0.0000       0.716118        19.4866 
 329   0.0000       0.720297        19.6003 
 330   0.0000       0.724803        19.7229 
 331   0.0000       0.725365        19.7382 
 332   0.0000       0.727154        19.7869 
 333   0.0000       0.730055        19.8658 
 334   0.0000       0.735007        20.0006 
 335   0.0000       0.737259        20.0618 
 336   0.0000       0.739470        20.1220 
 337   0.0000       0.740295        20.1444 
 338   0.0000       0.742735        20.2108 
 339   0.0000       0.746531        20.3141 
 340   0.0000       0.749472        20.3942 
 341   0.0000       0.749939        20.4069 
 342   0.0000       0.755128        20.5481 
 343   0.0000       0.756766        20.5927 
 344   0.0000       0.758261        20.6333 
 345   0.0000       0.762523        20.7493 
 346   0.0000       0.765097        20.8193 
 347   0.0000       0.767093        20.8737 
 348   0.0000       0.773094        21.0370 
 349   0.0000       0.784363        21.3436 
 350   0.0000       0.785399        21.3718 
 351   0.0000       0.788687        21.4613 
 352   0.0000       0.795302        21.6413 
 353   0.0000       0.797985        21.7143 
 354   0.0000       0.807383        21.9700 
 355   0.0000       0.809597        22.0303 
 356   0.0000       0.813408        22.1339 
 357   0.0000       0.819276        22.2936 
 358   0.0000       0.821853        22.3638 
 359   0.0000       0.831326        22.6215 
 360   0.0000       0.833686        22.6858 
 361   0.0000       0.834766        22.7151 
 362   0.0000       0.843759        22.9599 
 363   0.0000       0.847135        23.0517 
 364   0.0000       0.850049        23.1310 
 365   0.0000       0.856075        23.2950 
 366   0.0000       0.862787        23.4776 
 367   0.0000       0.864562        23.5259 
 368   0.0000       0.870329        23.6829 
 369   0.0000       0.876933        23.8626 
 370   0.0000       0.877786        23.8858 
 371   0.0000       0.883232        24.0340 
 372   0.0000       0.887610        24.1531 
 373   0.0000       0.895629        24.3713 
 374   0.0000       0.897600        24.4249 
 375   0.0000       0.899931        24.4884 
 376   0.0000       0.907790        24.7022 
 377   0.0000       0.910166        24.7669 
 378   0.0000       0.915153        24.9026 
 379   0.0000       0.924257        25.1503 
 380   0.0000       0.925918        25.1955 
 381   0.0000       0.933619        25.4051 
 382   0.0000       0.934774        25.4365 
 383   0.0000       0.946239        25.7485 
 384   0.0000       0.948382        25.8068 
 385   0.0000       0.956686        26.0327 
 386   0.0000       0.959381        26.1061 
 387   0.0000       0.967083        26.3157 
 388   0.0000       0.968922        26.3657 
 389   0.0000       0.971486        26.4355 
 390   0.0000       0.982203        26.7271 
 391   0.0000       0.988071        26.8868 
 392   0.0000       0.996053        27.1040 
 393   0.0000       1.004936        27.3457 
 394   0.0000       1.024778        27.8856 
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 1206   0.0000       5.005773       136.2140 
 1207   0.0000       5.030751       136.8937 
 1208   0.0000       5.040319       137.1540 
 1209   0.0000       5.046511       137.3226 
 1210   0.0000       5.055912       137.5783 
 1211   0.0000       5.061850       137.7399 
 1212   0.0000       5.067058       137.8817 
 1213   0.0000       5.076584       138.1409 
 1214   0.0000       5.094242       138.6214 
 1215   0.0000       5.100252       138.7849 
 1216   0.0000       5.105190       138.9193 
 1217   0.0000       5.124006       139.4313 
 1218   0.0000       5.149341       140.1207 
 1219   0.0000       5.154619       140.2643 
 1220   0.0000       5.171728       140.7299 
 1221   0.0000       5.176905       140.8707 
 1222   0.0000       5.179371       140.9379 
 1223   0.0000       5.184831       141.0864 
 1224   0.0000       5.194232       141.3422 
 1225   0.0000       5.199928       141.4972 
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 1229   0.0000       5.238315       142.5418 
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 1232   0.0000       5.264185       143.2458 
 1233   0.0000       5.271653       143.4490 
 1234   0.0000       5.273506       143.4994 
 1235   0.0000       5.275139       143.5438 
 1236   0.0000       5.290621       143.9651 
 1237   0.0000       5.292066       144.0044 
 1238   0.0000       5.298209       144.1716 
 1239   0.0000       5.307733       144.4308 
 1240   0.0000       5.312318       144.5555 
 1241   0.0000       5.321309       144.8002 
 1242   0.0000       5.329507       145.0233 
 1243   0.0000       5.332135       145.0948 
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 1245   0.0000       5.373184       146.2118 
 1246   0.0000       5.376542       146.3031 
 1247   0.0000       5.388194       146.6202 
 1248   0.0000       5.399608       146.9308 
 1249   0.0000       5.404427       147.0619 
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 1255   0.0000       5.440380       148.0403 
 1256   0.0000       5.451050       148.3306 
 1257   0.0000       5.461847       148.6244 
 1258   0.0000       5.466559       148.7526 
 1259   0.0000       5.508160       149.8847 
 1260   0.0000      23.277996       633.4265 
 1261   0.0000      23.322851       634.6470 
 1262   0.0000      23.341396       635.1517 
 1263   0.0000      23.355240       635.5284 
 1264   0.0000      23.405200       636.8879 
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 1266   0.0000      23.565954       641.2622 
 1267   0.0000      23.576788       641.5570 
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 1269   0.0000      23.591230       641.9500 
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 1284   0.0000      23.741843       646.0484 
 1285   0.0000      23.750398       646.2812 
 1286   0.0000      23.759221       646.5213 
 1287   0.0000      23.772473       646.8819 
 1288   0.0000      23.788780       647.3256 
 1289   0.0000      23.812965       647.9837 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.177445
   1 C :   -0.135026
   2 C :   -0.190556
   3 C :   -0.159865
   4 C :   -0.156223
   5 H :    0.090223
   6 H :    0.076756
   7 H :    0.083099
   8 H :    0.086299
   9 H :    0.073785
  10 H :    0.076458
  11 H :    0.051967
  12 H :    0.100198
  13 H :    0.093067
  14 H :    0.078089
  15 C :   -0.121439
  16 C :   -0.190098
  17 C :   -0.192506
  18 C :   -0.181017
  19 C :   -0.198564
  20 H :    0.094858
  21 H :    0.085060
  22 H :    0.080525
  23 H :    0.098762
  24 H :    0.082826
  25 H :    0.078407
  26 H :    0.092786
  27 H :    0.093583
  28 H :    0.081146
  29 H :    0.102901
  30 C :   -0.174296
  31 C :   -0.150203
  32 C :   -0.190306
  33 C :   -0.160438
  34 C :   -0.138929
  35 H :    0.090607
  36 H :    0.080333
  37 H :    0.078449
  38 H :    0.083895
  39 H :    0.078461
  40 H :    0.088620
  41 H :    0.060606
  42 H :    0.082624
  43 H :    0.078711
  44 H :    0.084931
  45 C :   -0.230482
  46 C :   -0.143942
  47 C :   -0.137011
  48 C :   -0.162916
  49 C :   -0.097425
  50 H :    0.087597
  51 H :    0.077779
  52 H :    0.041479
  53 H :    0.083823
  54 H :    0.074276
  55 H :    0.087290
  56 H :    0.082450
  57 H :    0.078941
  58 H :    0.087971
  59 H :    0.070807
  60 C :   -0.127016
  61 C :   -0.220144
  62 C :   -0.134078
  63 C :   -0.137704
  64 C :   -0.175616
  65 H :    0.086379
  66 H :    0.088665
  67 H :    0.093659
  68 H :    0.083170
  69 H :    0.088297
  70 H :    0.068983
  71 H :    0.077528
  72 H :    0.035038
  73 H :    0.090428
  74 H :    0.083341
  75 C :   -0.172044
  76 C :   -0.166384
  77 C :   -0.117363
  78 C :   -0.172514
  79 C :   -0.158443
  80 H :    0.096222
  81 H :    0.069097
  82 H :    0.088596
  83 H :    0.084985
  84 H :    0.043138
  85 H :    0.082474
  86 H :    0.077339
  87 H :    0.081847
  88 H :    0.089447
  89 H :    0.080914
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237975
   1 C :   -0.254776
   2 C :   -0.225426
   3 C :   -0.245736
   4 C :   -0.225523
   5 H :    0.110908
   6 H :    0.119987
   7 H :    0.127517
   8 H :    0.125779
   9 H :    0.112492
  10 H :    0.118196
  11 H :    0.131060
  12 H :    0.119538
  13 H :    0.120352
  14 H :    0.114803
  15 C :   -0.255209
  16 C :   -0.228917
  17 C :   -0.242028
  18 C :   -0.223732
  19 C :   -0.260415
  20 H :    0.128112
  21 H :    0.119107
  22 H :    0.124441
  23 H :    0.110657
  24 H :    0.114267
  25 H :    0.116447
  26 H :    0.124967
  27 H :    0.116780
  28 H :    0.124733
  29 H :    0.127424
  30 C :   -0.212985
  31 C :   -0.239537
  32 C :   -0.252304
  33 C :   -0.263795
  34 C :   -0.224105
  35 H :    0.106981
  36 H :    0.120500
  37 H :    0.117712
  38 H :    0.112274
  39 H :    0.126363
  40 H :    0.125605
  41 H :    0.128908
  42 H :    0.124175
  43 H :    0.128372
  44 H :    0.113433
  45 C :   -0.241880
  46 C :   -0.251110
  47 C :   -0.235272
  48 C :   -0.232123
  49 C :   -0.253127
  50 H :    0.116319
  51 H :    0.119831
  52 H :    0.117299
  53 H :    0.129007
  54 H :    0.116017
  55 H :    0.110888
  56 H :    0.120924
  57 H :    0.127302
  58 H :    0.126589
  59 H :    0.126740
  60 C :   -0.216275
  61 C :   -0.221055
  62 C :   -0.244272
  63 C :   -0.252147
  64 C :   -0.245230
  65 H :    0.107143
  66 H :    0.119286
  67 H :    0.110399
  68 H :    0.113905
  69 H :    0.115508
  70 H :    0.121403
  71 H :    0.121406
  72 H :    0.123756
  73 H :    0.122312
  74 H :    0.118760
  75 C :   -0.240096
  76 C :   -0.244651
  77 C :   -0.239807
  78 C :   -0.237773
  79 C :   -0.241863
  80 H :    0.113502
  81 H :    0.134538
  82 H :    0.124840
  83 H :    0.117772
  84 H :    0.115216
  85 H :    0.109580
  86 H :    0.107227
  87 H :    0.125824
  88 H :    0.122103
  89 H :    0.121858

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771694  s :     2.771694
      pz      :     0.989016  p :     3.034345
      px      :     1.023704
      py      :     1.021625
      dz2     :     0.069099  d :     0.392250
      dxz     :     0.045190
      dyz     :     0.108141
      dx2y2   :     0.082835
      dxy     :     0.086985
      f0      :     0.004685  f :     0.039687
      f+1     :     0.005025
      f-1     :     0.006104
      f+2     :     0.005594
      f-2     :     0.006315
      f+3     :     0.006951
      f-3     :     0.005013
  1 C s       :     2.775080  s :     2.775080
      pz      :     1.004570  p :     3.031966
      px      :     1.002237
      py      :     1.025158
      dz2     :     0.071295  d :     0.405666
      dxz     :     0.068290
      dyz     :     0.094146
      dx2y2   :     0.074845
      dxy     :     0.097090
      f0      :     0.005733  f :     0.042063
      f+1     :     0.004963
      f-1     :     0.006055
      f+2     :     0.008402
      f-2     :     0.004596
      f+3     :     0.005683
      f-3     :     0.006632
  2 C s       :     2.803017  s :     2.803017
      pz      :     1.001222  p :     3.026396
      px      :     1.029145
      py      :     0.996029
      dz2     :     0.077337  d :     0.361466
      dxz     :     0.063802
      dyz     :     0.089736
      dx2y2   :     0.054950
      dxy     :     0.075642
      f0      :     0.007593  f :     0.034546
      f+1     :     0.003517
      f-1     :     0.005042
      f+2     :     0.004841
      f-2     :     0.006224
      f+3     :     0.003256
      f-3     :     0.004073
  3 C s       :     2.795013  s :     2.795013
      pz      :     1.011247  p :     3.035396
      px      :     1.015317
      py      :     1.008833
      dz2     :     0.060257  d :     0.378107
      dxz     :     0.082255
      dyz     :     0.093248
      dx2y2   :     0.093059
      dxy     :     0.049288
      f0      :     0.004084  f :     0.037221
      f+1     :     0.003317
      f-1     :     0.009732
      f+2     :     0.005177
      f-2     :     0.005048
      f+3     :     0.007116
      f-3     :     0.002747
  4 C s       :     2.789789  s :     2.789789
      pz      :     0.994381  p :     3.028177
      px      :     1.019942
      py      :     1.013855
      dz2     :     0.074169  d :     0.370505
      dxz     :     0.073850
      dyz     :     0.093267
      dx2y2   :     0.039363
      dxy     :     0.089855
      f0      :     0.007493  f :     0.037052
      f+1     :     0.002409
      f-1     :     0.006966
      f+2     :     0.006321
      f-2     :     0.006163
      f+3     :     0.002582
      f-3     :     0.005119
  5 H s       :     0.822971  s :     0.822971
      pz      :     0.015973  p :     0.066121
      px      :     0.034043
      py      :     0.016105
  6 H s       :     0.818785  s :     0.818785
      pz      :     0.024923  p :     0.061228
      px      :     0.018685
      py      :     0.017621
  7 H s       :     0.813796  s :     0.813796
      pz      :     0.023246  p :     0.058687
      px      :     0.021206
      py      :     0.014235
  8 H s       :     0.819158  s :     0.819158
      pz      :     0.011697  p :     0.055063
      px      :     0.028367
      py      :     0.014999
  9 H s       :     0.825247  s :     0.825247
      pz      :     0.013794  p :     0.062260
      px      :     0.030949
      py      :     0.017517
 10 H s       :     0.825310  s :     0.825310
      pz      :     0.015453  p :     0.056494
      px      :     0.018368
      py      :     0.022673
 11 H s       :     0.815749  s :     0.815749
      pz      :     0.011836  p :     0.053191
      px      :     0.030588
      py      :     0.010767
 12 H s       :     0.820417  s :     0.820417
      pz      :     0.025975  p :     0.060045
      px      :     0.021937
      py      :     0.012133
 13 H s       :     0.822373  s :     0.822373
      pz      :     0.014581  p :     0.057275
      px      :     0.024533
      py      :     0.018161
 14 H s       :     0.821072  s :     0.821072
      pz      :     0.019976  p :     0.064125
      px      :     0.024031
      py      :     0.020118
 15 C s       :     2.761162  s :     2.761162
      pz      :     0.998238  p :     3.029725
      px      :     1.028364
      py      :     1.003123
      dz2     :     0.093992  d :     0.421155
      dxz     :     0.101458
      dyz     :     0.059285
      dx2y2   :     0.112264
      dxy     :     0.054155
      f0      :     0.006730  f :     0.043167
      f+1     :     0.005248
      f-1     :     0.008784
      f+2     :     0.005249
      f-2     :     0.005565
      f+3     :     0.007216
      f-3     :     0.004375
 16 C s       :     2.787454  s :     2.787454
      pz      :     1.002598  p :     3.027241
      px      :     1.014502
      py      :     1.010141
      dz2     :     0.081295  d :     0.377122
      dxz     :     0.062912
      dyz     :     0.099513
      dx2y2   :     0.082952
      dxy     :     0.050450
      f0      :     0.006312  f :     0.037100
      f+1     :     0.006196
      f-1     :     0.006126
      f+2     :     0.003465
      f-2     :     0.005773
      f+3     :     0.006037
      f-3     :     0.003192
 17 C s       :     2.789260  s :     2.789260
      pz      :     1.013462  p :     3.036460
      px      :     1.017805
      py      :     1.005193
      dz2     :     0.073907  d :     0.378858
      dxz     :     0.079689
      dyz     :     0.065382
      dx2y2   :     0.065669
      dxy     :     0.094212
      f0      :     0.004013  f :     0.037450
      f+1     :     0.006236
      f-1     :     0.005058
      f+2     :     0.008588
      f-2     :     0.003455
      f+3     :     0.003606
      f-3     :     0.006493
 18 C s       :     2.785493  s :     2.785493
      pz      :     1.008020  p :     3.030122
      px      :     1.017357
      py      :     1.004745
      dz2     :     0.074411  d :     0.371021
      dxz     :     0.072399
      dyz     :     0.085819
      dx2y2   :     0.071335
      dxy     :     0.067057
      f0      :     0.008315  f :     0.037097
      f+1     :     0.003251
      f-1     :     0.004663
      f+2     :     0.005167
      f-2     :     0.006902
      f+3     :     0.005549
      f-3     :     0.003250
 19 C s       :     2.766637  s :     2.766637
      pz      :     0.990834  p :     3.036063
      px      :     1.033707
      py      :     1.011522
      dz2     :     0.103565  d :     0.415249
      dxz     :     0.041430
      dyz     :     0.082984
      dx2y2   :     0.093245
      dxy     :     0.094026
      f0      :     0.004043  f :     0.042466
      f+1     :     0.003594
      f-1     :     0.007164
      f+2     :     0.005580
      f-2     :     0.008533
      f+3     :     0.005601
      f-3     :     0.007952
 20 H s       :     0.818637  s :     0.818637
      pz      :     0.011107  p :     0.053251
      px      :     0.011825
      py      :     0.030319
 21 H s       :     0.816695  s :     0.816695
      pz      :     0.019946  p :     0.064198
      px      :     0.029398
      py      :     0.014853
 22 H s       :     0.822621  s :     0.822621
      pz      :     0.010829  p :     0.052938
      px      :     0.031200
      py      :     0.010909
 23 H s       :     0.826124  s :     0.826124
      pz      :     0.022839  p :     0.063219
      px      :     0.018921
      py      :     0.021459
 24 H s       :     0.829136  s :     0.829136
      pz      :     0.012666  p :     0.056597
      px      :     0.025348
      py      :     0.018584
 25 H s       :     0.823435  s :     0.823435
      pz      :     0.025993  p :     0.060118
      px      :     0.021300
      py      :     0.012825
 26 H s       :     0.815835  s :     0.815835
      pz      :     0.016026  p :     0.059198
      px      :     0.017449
      py      :     0.025722
 27 H s       :     0.821098  s :     0.821098
      pz      :     0.015963  p :     0.062123
      px      :     0.032065
      py      :     0.014095
 28 H s       :     0.822392  s :     0.822392
      pz      :     0.030280  p :     0.052875
      px      :     0.010286
      py      :     0.012309
 29 H s       :     0.811158  s :     0.811158
      pz      :     0.014591  p :     0.061418
      px      :     0.029065
      py      :     0.017761
 30 C s       :     2.795713  s :     2.795713
      pz      :     1.014595  p :     3.021574
      px      :     1.004834
      py      :     1.002146
      dz2     :     0.094017  d :     0.360422
      dxz     :     0.046299
      dyz     :     0.070475
      dx2y2   :     0.072537
      dxy     :     0.077094
      f0      :     0.003163  f :     0.035276
      f+1     :     0.004608
      f-1     :     0.006290
      f+2     :     0.005778
      f-2     :     0.005760
      f+3     :     0.003524
      f-3     :     0.006153
 31 C s       :     2.765027  s :     2.765027
      pz      :     1.017987  p :     3.037195
      px      :     1.013902
      py      :     1.005305
      dz2     :     0.065271  d :     0.396257
      dxz     :     0.082272
      dyz     :     0.092424
      dx2y2   :     0.111444
      dxy     :     0.044847
      f0      :     0.008133  f :     0.041058
      f+1     :     0.004297
      f-1     :     0.004225
      f+2     :     0.006085
      f-2     :     0.006860
      f+3     :     0.006094
      f-3     :     0.005364
 32 C s       :     2.776110  s :     2.776110
      pz      :     0.999459  p :     3.008402
      px      :     1.011797
      py      :     0.997146
      dz2     :     0.103097  d :     0.424625
      dxz     :     0.074932
      dyz     :     0.057513
      dx2y2   :     0.078935
      dxy     :     0.110149
      f0      :     0.005047  f :     0.043167
      f+1     :     0.007206
      f-1     :     0.004716
      f+2     :     0.005978
      f-2     :     0.006509
      f+3     :     0.006588
      f-3     :     0.007123
 33 C s       :     2.757343  s :     2.757343
      pz      :     1.005156  p :     3.033183
      px      :     1.010907
      py      :     1.017120
      dz2     :     0.095960  d :     0.427988
      dxz     :     0.044805
      dyz     :     0.100984
      dx2y2   :     0.106123
      dxy     :     0.080116
      f0      :     0.004962  f :     0.045281
      f+1     :     0.005036
      f-1     :     0.007741
      f+2     :     0.005562
      f-2     :     0.007358
      f+3     :     0.006334
      f-3     :     0.008287
 34 C s       :     2.770017  s :     2.770017
      pz      :     1.017140  p :     3.033934
      px      :     1.005185
      py      :     1.011609
      dz2     :     0.061155  d :     0.380552
      dxz     :     0.094619
      dyz     :     0.082250
      dx2y2   :     0.047620
      dxy     :     0.094909
      f0      :     0.006982  f :     0.039601
      f+1     :     0.004310
      f-1     :     0.005045
      f+2     :     0.006788
      f-2     :     0.005662
      f+3     :     0.005210
      f-3     :     0.005604
 35 H s       :     0.829654  s :     0.829654
      pz      :     0.033981  p :     0.063364
      px      :     0.015127
      py      :     0.014256
 36 H s       :     0.822641  s :     0.822641
      pz      :     0.011691  p :     0.056859
      px      :     0.030460
      py      :     0.014707
 37 H s       :     0.820199  s :     0.820199
      pz      :     0.017027  p :     0.062088
      px      :     0.030936
      py      :     0.014125
 38 H s       :     0.821960  s :     0.821960
      pz      :     0.020070  p :     0.065767
      px      :     0.014943
      py      :     0.030753
 39 H s       :     0.821255  s :     0.821255
      pz      :     0.028005  p :     0.052382
      px      :     0.013491
      py      :     0.010886
 40 H s       :     0.823498  s :     0.823498
      pz      :     0.010623  p :     0.050897
      px      :     0.016743
      py      :     0.023531
 41 H s       :     0.814865  s :     0.814865
      pz      :     0.028878  p :     0.056226
      px      :     0.012032
      py      :     0.015316
 42 H s       :     0.815498  s :     0.815498
      pz      :     0.013933  p :     0.060327
      px      :     0.031724
      py      :     0.014670
 43 H s       :     0.810626  s :     0.810626
      pz      :     0.015503  p :     0.061002
      px      :     0.022296
      py      :     0.023203
 44 H s       :     0.819535  s :     0.819535
      pz      :     0.024430  p :     0.067032
      px      :     0.025489
      py      :     0.017113
 45 C s       :     2.782600  s :     2.782600
      pz      :     1.009824  p :     3.023421
      px      :     0.994661
      py      :     1.018936
      dz2     :     0.075987  d :     0.395469
      dxz     :     0.066125
      dyz     :     0.098897
      dx2y2   :     0.081484
      dxy     :     0.072977
      f0      :     0.005985  f :     0.040390
      f+1     :     0.006336
      f-1     :     0.005420
      f+2     :     0.005428
      f-2     :     0.005476
      f+3     :     0.004708
      f-3     :     0.007036
 46 C s       :     2.773422  s :     2.773422
      pz      :     1.013277  p :     3.030064
      px      :     1.018856
      py      :     0.997931
      dz2     :     0.079207  d :     0.406089
      dxz     :     0.114386
      dyz     :     0.040111
      dx2y2   :     0.108128
      dxy     :     0.064257
      f0      :     0.004904  f :     0.041535
      f+1     :     0.006519
      f-1     :     0.005048
      f+2     :     0.006106
      f-2     :     0.006529
      f+3     :     0.004272
      f-3     :     0.008156
 47 C s       :     2.757622  s :     2.757622
      pz      :     1.006416  p :     3.036254
      px      :     1.012197
      py      :     1.017641
      dz2     :     0.091190  d :     0.399440
      dxz     :     0.070381
      dyz     :     0.065195
      dx2y2   :     0.066251
      dxy     :     0.106423
      f0      :     0.004699  f :     0.041956
      f+1     :     0.005816
      f-1     :     0.006464
      f+2     :     0.007541
      f-2     :     0.004623
      f+3     :     0.008224
      f-3     :     0.004590
 48 C s       :     2.772381  s :     2.772381
      pz      :     1.004736  p :     3.018702
      px      :     1.011589
      py      :     1.002377
      dz2     :     0.068797  d :     0.398977
      dxz     :     0.092380
      dyz     :     0.075298
      dx2y2   :     0.065007
      dxy     :     0.097495
      f0      :     0.005710  f :     0.042064
      f+1     :     0.007238
      f-1     :     0.004099
      f+2     :     0.005673
      f-2     :     0.006460
      f+3     :     0.007511
      f-3     :     0.005373
 49 C s       :     2.765294  s :     2.765294
      pz      :     1.009895  p :     3.025674
      px      :     1.012924
      py      :     1.002855
      dz2     :     0.100426  d :     0.418481
      dxz     :     0.066275
      dyz     :     0.040709
      dx2y2   :     0.106612
      dxy     :     0.104460
      f0      :     0.006611  f :     0.043678
      f+1     :     0.004388
      f-1     :     0.002890
      f+2     :     0.006482
      f-2     :     0.007752
      f+3     :     0.007838
      f-3     :     0.007716
 50 H s       :     0.825127  s :     0.825127
      pz      :     0.023379  p :     0.058554
      px      :     0.013156
      py      :     0.022020
 51 H s       :     0.826523  s :     0.826523
      pz      :     0.013597  p :     0.053646
      px      :     0.027092
      py      :     0.012957
 52 H s       :     0.818432  s :     0.818432
      pz      :     0.028013  p :     0.064269
      px      :     0.020679
      py      :     0.015577
 53 H s       :     0.820321  s :     0.820321
      pz      :     0.010960  p :     0.050672
      px      :     0.009862
      py      :     0.029849
 54 H s       :     0.821530  s :     0.821530
      pz      :     0.029732  p :     0.062453
      px      :     0.014594
      py      :     0.018127
 55 H s       :     0.821386  s :     0.821386
      pz      :     0.016460  p :     0.067726
      px      :     0.023365
      py      :     0.027901
 56 H s       :     0.818969  s :     0.818969
      pz      :     0.014547  p :     0.060108
      px      :     0.016594
      py      :     0.028966
 57 H s       :     0.817212  s :     0.817212
      pz      :     0.021647  p :     0.055486
      px      :     0.016814
      py      :     0.017025
 58 H s       :     0.817885  s :     0.817885
      pz      :     0.013763  p :     0.055526
      px      :     0.013167
      py      :     0.028596
 59 H s       :     0.811589  s :     0.811589
      pz      :     0.033901  p :     0.061670
      px      :     0.013877
      py      :     0.013892
 60 C s       :     2.776455  s :     2.776455
      pz      :     1.017992  p :     3.035595
      px      :     0.999202
      py      :     1.018401
      dz2     :     0.081889  d :     0.367243
      dxz     :     0.081925
      dyz     :     0.055247
      dx2y2   :     0.063996
      dxy     :     0.084187
      f0      :     0.003577  f :     0.036983
      f+1     :     0.007098
      f-1     :     0.005147
      f+2     :     0.004555
      f-2     :     0.006424
      f+3     :     0.007130
      f-3     :     0.003052
 61 C s       :     2.785590  s :     2.785590
      pz      :     1.008956  p :     3.039090
      px      :     1.006260
      py      :     1.023874
      dz2     :     0.067438  d :     0.361214
      dxz     :     0.083647
      dyz     :     0.081777
      dx2y2   :     0.055183
      dxy     :     0.073168
      f0      :     0.006090  f :     0.035161
      f+1     :     0.006456
      f-1     :     0.004173
      f+2     :     0.005387
      f-2     :     0.004480
      f+3     :     0.003341
      f-3     :     0.005234
 62 C s       :     2.772569  s :     2.772569
      pz      :     1.006481  p :     3.033567
      px      :     1.014217
      py      :     1.012868
      dz2     :     0.087506  d :     0.398399
      dxz     :     0.107421
      dyz     :     0.042062
      dx2y2   :     0.098510
      dxy     :     0.062900
      f0      :     0.004920  f :     0.039738
      f+1     :     0.006853
      f-1     :     0.005626
      f+2     :     0.004293
      f-2     :     0.005726
      f+3     :     0.006447
      f-3     :     0.005872
 63 C s       :     2.776830  s :     2.776830
      pz      :     1.003881  p :     3.027038
      px      :     1.011220
      py      :     1.011937
      dz2     :     0.087910  d :     0.406708
      dxz     :     0.057236
      dyz     :     0.091580
      dx2y2   :     0.068683
      dxy     :     0.101299
      f0      :     0.004821  f :     0.041570
      f+1     :     0.004752
      f-1     :     0.007203
      f+2     :     0.007592
      f-2     :     0.005005
      f+3     :     0.007399
      f-3     :     0.004799
 64 C s       :     2.770587  s :     2.770587
      pz      :     1.010574  p :     3.032983
      px      :     1.004945
      py      :     1.017465
      dz2     :     0.077541  d :     0.400952
      dxz     :     0.099297
      dyz     :     0.088272
      dx2y2   :     0.092063
      dxy     :     0.043779
      f0      :     0.009574  f :     0.040709
      f+1     :     0.004985
      f-1     :     0.004243
      f+2     :     0.005781
      f-2     :     0.007483
      f+3     :     0.003952
      f-3     :     0.004690
 65 H s       :     0.824089  s :     0.824089
      pz      :     0.032299  p :     0.068768
      px      :     0.016732
      py      :     0.019737
 66 H s       :     0.820191  s :     0.820191
      pz      :     0.013003  p :     0.060523
      px      :     0.018235
      py      :     0.029284
 67 H s       :     0.823450  s :     0.823450
      pz      :     0.017735  p :     0.066151
      px      :     0.030164
      py      :     0.018251
 68 H s       :     0.826098  s :     0.826098
      pz      :     0.023147  p :     0.059997
      px      :     0.015248
      py      :     0.021602
 69 H s       :     0.822509  s :     0.822509
      pz      :     0.028647  p :     0.061984
      px      :     0.018808
      py      :     0.014529
 70 H s       :     0.819802  s :     0.819802
      pz      :     0.012491  p :     0.058794
      px      :     0.013969
      py      :     0.032334
 71 H s       :     0.824437  s :     0.824437
      pz      :     0.025475  p :     0.054157
      px      :     0.011268
      py      :     0.017414
 72 H s       :     0.819018  s :     0.819018
      pz      :     0.012018  p :     0.057226
      px      :     0.022469
      py      :     0.022739
 73 H s       :     0.818815  s :     0.818815
      pz      :     0.016992  p :     0.058873
      px      :     0.012753
      py      :     0.029128
 74 H s       :     0.821257  s :     0.821257
      pz      :     0.017213  p :     0.059983
      px      :     0.028508
      py      :     0.014262
 75 C s       :     2.769585  s :     2.769585
      pz      :     1.007290  p :     3.023970
      px      :     0.999768
      py      :     1.016912
      dz2     :     0.096028  d :     0.404053
      dxz     :     0.097964
      dyz     :     0.077551
      dx2y2   :     0.074469
      dxy     :     0.058040
      f0      :     0.009421  f :     0.042489
      f+1     :     0.005643
      f-1     :     0.004769
      f+2     :     0.005564
      f-2     :     0.009009
      f+3     :     0.002690
      f-3     :     0.005393
 76 C s       :     2.774094  s :     2.774094
      pz      :     1.002438  p :     3.028159
      px      :     1.008185
      py      :     1.017536
      dz2     :     0.082019  d :     0.400801
      dxz     :     0.093769
      dyz     :     0.070023
      dx2y2   :     0.079264
      dxy     :     0.075726
      f0      :     0.005086  f :     0.041597
      f+1     :     0.008108
      f-1     :     0.005097
      f+2     :     0.004088
      f-2     :     0.007581
      f+3     :     0.007665
      f-3     :     0.003971
 77 C s       :     2.771042  s :     2.771042
      pz      :     1.001691  p :     3.032265
      px      :     1.008171
      py      :     1.022403
      dz2     :     0.088327  d :     0.396038
      dxz     :     0.075678
      dyz     :     0.088030
      dx2y2   :     0.059170
      dxy     :     0.084833
      f0      :     0.007221  f :     0.040462
      f+1     :     0.009482
      f-1     :     0.004030
      f+2     :     0.006256
      f-2     :     0.003804
      f+3     :     0.003884
      f-3     :     0.005784
 78 C s       :     2.772036  s :     2.772036
      pz      :     1.001329  p :     3.027025
      px      :     1.001400
      py      :     1.024296
      dz2     :     0.083704  d :     0.397195
      dxz     :     0.111316
      dyz     :     0.050677
      dx2y2   :     0.091027
      dxy     :     0.060472
      f0      :     0.007112  f :     0.041517
      f+1     :     0.006038
      f-1     :     0.006534
      f+2     :     0.003463
      f-2     :     0.007573
      f+3     :     0.003641
      f-3     :     0.007157
 79 C s       :     2.767160  s :     2.767160
      pz      :     1.009345  p :     3.033556
      px      :     1.012723
      py      :     1.011489
      dz2     :     0.085329  d :     0.398758
      dxz     :     0.067762
      dyz     :     0.082165
      dx2y2   :     0.069731
      dxy     :     0.093771
      f0      :     0.005153  f :     0.042389
      f+1     :     0.005847
      f-1     :     0.006992
      f+2     :     0.009024
      f-2     :     0.003595
      f+3     :     0.007922
      f-3     :     0.003854
 80 H s       :     0.820575  s :     0.820575
      pz      :     0.014893  p :     0.065922
      px      :     0.016057
      py      :     0.034972
 81 H s       :     0.815393  s :     0.815393
      pz      :     0.014408  p :     0.050069
      px      :     0.021623
      py      :     0.014038
 82 H s       :     0.819913  s :     0.819913
      pz      :     0.025383  p :     0.055248
      px      :     0.012985
      py      :     0.016880
 83 H s       :     0.821931  s :     0.821931
      pz      :     0.013939  p :     0.060297
      px      :     0.016037
      py      :     0.030321
 84 H s       :     0.827528  s :     0.827528
      pz      :     0.019363  p :     0.057256
      px      :     0.013944
      py      :     0.023948
 85 H s       :     0.823828  s :     0.823828
      pz      :     0.016149  p :     0.066592
      px      :     0.029321
      py      :     0.021122
 86 H s       :     0.823481  s :     0.823481
      pz      :     0.016556  p :     0.069292
      px      :     0.015057
      py      :     0.037679
 87 H s       :     0.820539  s :     0.820539
      pz      :     0.018145  p :     0.053636
      px      :     0.020712
      py      :     0.014779
 88 H s       :     0.819951  s :     0.819951
      pz      :     0.012337  p :     0.057946
      px      :     0.018009
      py      :     0.027600
 89 H s       :     0.817463  s :     0.817463
      pz      :     0.027386  p :     0.060680
      px      :     0.013597
      py      :     0.019696


                      *****************************
                      * 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      6.1774     6.0000    -0.1774     3.9128     3.9128     0.0000
  1 C      6.1350     6.0000    -0.1350     3.8772     3.8772     0.0000
  2 C      6.1906     6.0000    -0.1906     3.8823     3.8823    -0.0000
  3 C      6.1599     6.0000    -0.1599     3.8786     3.8786    -0.0000
  4 C      6.1562     6.0000    -0.1562     3.9121     3.9121    -0.0000
  5 H      0.9098     1.0000     0.0902     0.9765     0.9765     0.0000
  6 H      0.9232     1.0000     0.0768     0.9787     0.9787     0.0000
  7 H      0.9169     1.0000     0.0831     0.9745     0.9745     0.0000
  8 H      0.9137     1.0000     0.0863     0.9752     0.9752    -0.0000
  9 H      0.9262     1.0000     0.0738     0.9822     0.9822    -0.0000
 10 H      0.9235     1.0000     0.0765     0.9795     0.9795    -0.0000
 11 H      0.9480     1.0000     0.0520     0.9921     0.9921    -0.0000
 12 H      0.8998     1.0000     0.1002     0.9722     0.9722    -0.0000
 13 H      0.9069     1.0000     0.0931     0.9716     0.9716    -0.0000
 14 H      0.9219     1.0000     0.0781     0.9832     0.9832    -0.0000
 15 C      6.1214     6.0000    -0.1214     3.9045     3.9045    -0.0000
 16 C      6.1901     6.0000    -0.1901     3.9147     3.9147    -0.0000
 17 C      6.1925     6.0000    -0.1925     3.8679     3.8679     0.0000
 18 C      6.1810     6.0000    -0.1810     3.8646     3.8646     0.0000
 19 C      6.1986     6.0000    -0.1986     3.9163     3.9163    -0.0000
 20 H      0.9051     1.0000     0.0949     0.9760     0.9760    -0.0000
 21 H      0.9149     1.0000     0.0851     0.9773     0.9773    -0.0000
 22 H      0.9195     1.0000     0.0805     0.9816     0.9816    -0.0000
 23 H      0.9012     1.0000     0.0988     0.9658     0.9658    -0.0000
 24 H      0.9172     1.0000     0.0828     0.9706     0.9706    -0.0000
 25 H      0.9216     1.0000     0.0784     0.9754     0.9754     0.0000
 26 H      0.9072     1.0000     0.0928     0.9698     0.9698     0.0000
 27 H      0.9064     1.0000     0.0936     0.9715     0.9715    -0.0000
 28 H      0.9189     1.0000     0.0811     0.9773     0.9773     0.0000
 29 H      0.8971     1.0000     0.1029     0.9688     0.9688    -0.0000
 30 C      6.1743     6.0000    -0.1743     3.8784     3.8784    -0.0000
 31 C      6.1502     6.0000    -0.1502     3.9074     3.9074    -0.0000
 32 C      6.1903     6.0000    -0.1903     3.8853     3.8853     0.0000
 33 C      6.1604     6.0000    -0.1604     3.8821     3.8821     0.0000
 34 C      6.1389     6.0000    -0.1389     3.8880     3.8880    -0.0000
 35 H      0.9094     1.0000     0.0906     0.9775     0.9775     0.0000
 36 H      0.9197     1.0000     0.0803     0.9765     0.9765    -0.0000
 37 H      0.9216     1.0000     0.0784     0.9777     0.9777    -0.0000
 38 H      0.9161     1.0000     0.0839     0.9823     0.9823    -0.0000
 39 H      0.9215     1.0000     0.0785     0.9690     0.9690     0.0000
 40 H      0.9114     1.0000     0.0886     0.9699     0.9699     0.0000
 41 H      0.9394     1.0000     0.0606     0.9806     0.9806     0.0000
 42 H      0.9174     1.0000     0.0826     0.9793     0.9793     0.0000
 43 H      0.9213     1.0000     0.0787     0.9829     0.9829    -0.0000
 44 H      0.9151     1.0000     0.0849     0.9822     0.9822     0.0000
 45 C      6.2305     6.0000    -0.2305     3.8871     3.8871     0.0000
 46 C      6.1439     6.0000    -0.1439     3.8314     3.8314    -0.0000
 47 C      6.1370     6.0000    -0.1370     3.9077     3.9077     0.0000
 48 C      6.1629     6.0000    -0.1629     3.9435     3.9435     0.0000
 49 C      6.0974     6.0000    -0.0974     3.8737     3.8737     0.0000
 50 H      0.9124     1.0000     0.0876     0.9727     0.9727     0.0000
 51 H      0.9222     1.0000     0.0778     0.9775     0.9775     0.0000
 52 H      0.9585     1.0000     0.0415     1.0057     1.0057    -0.0000
 53 H      0.9162     1.0000     0.0838     0.9727     0.9727     0.0000
 54 H      0.9257     1.0000     0.0743     0.9762     0.9762     0.0000
 55 H      0.9127     1.0000     0.0873     0.9805     0.9805     0.0000
 56 H      0.9175     1.0000     0.0825     0.9810     0.9810    -0.0000
 57 H      0.9211     1.0000     0.0789     0.9751     0.9751     0.0000
 58 H      0.9120     1.0000     0.0880     0.9745     0.9745     0.0000
 59 H      0.9292     1.0000     0.0708     0.9821     0.9821     0.0000
 60 C      6.1270     6.0000    -0.1270     3.9010     3.9010     0.0000
 61 C      6.2201     6.0000    -0.2201     3.9132     3.9132     0.0000
 62 C      6.1341     6.0000    -0.1341     3.8438     3.8438     0.0000
 63 C      6.1377     6.0000    -0.1377     3.8540     3.8540    -0.0000
 64 C      6.1756     6.0000    -0.1756     3.9096     3.9096     0.0000
 65 H      0.9136     1.0000     0.0864     0.9781     0.9781    -0.0000
 66 H      0.9113     1.0000     0.0887     0.9741     0.9741    -0.0000
 67 H      0.9063     1.0000     0.0937     0.9721     0.9721     0.0000
 68 H      0.9168     1.0000     0.0832     0.9762     0.9762     0.0000
 69 H      0.9117     1.0000     0.0883     0.9717     0.9717     0.0000
 70 H      0.9310     1.0000     0.0690     0.9772     0.9772     0.0000
 71 H      0.9225     1.0000     0.0775     0.9708     0.9708     0.0000
 72 H      0.9650     1.0000     0.0350     0.9971     0.9971    -0.0000
 73 H      0.9096     1.0000     0.0904     0.9717     0.9717    -0.0000
 74 H      0.9167     1.0000     0.0833     0.9735     0.9735     0.0000
 75 C      6.1720     6.0000    -0.1720     3.9154     3.9154     0.0000
 76 C      6.1664     6.0000    -0.1664     3.8940     3.8940    -0.0000
 77 C      6.1174     6.0000    -0.1174     3.8252     3.8252    -0.0000
 78 C      6.1725     6.0000    -0.1725     3.8986     3.8986    -0.0000
 79 C      6.1584     6.0000    -0.1584     3.8975     3.8975     0.0000
 80 H      0.9038     1.0000     0.0962     0.9762     0.9762    -0.0000
 81 H      0.9309     1.0000     0.0691     0.9738     0.9738    -0.0000
 82 H      0.9114     1.0000     0.0886     0.9693     0.9693    -0.0000
 83 H      0.9150     1.0000     0.0850     0.9739     0.9739    -0.0000
 84 H      0.9569     1.0000     0.0431     0.9875     0.9875    -0.0000
 85 H      0.9175     1.0000     0.0825     0.9734     0.9734    -0.0000
 86 H      0.9227     1.0000     0.0773     0.9723     0.9723     0.0000
 87 H      0.9182     1.0000     0.0818     0.9746     0.9746     0.0000
 88 H      0.9106     1.0000     0.0894     0.9720     0.9720     0.0000
 89 H      0.9191     1.0000     0.0809     0.9807     0.9807     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9816 B(  0-C ,  4-C ) :   0.9763 B(  0-C ,  5-H ) :   0.9918 
B(  0-C ,  6-H ) :   0.9960 B(  1-C ,  2-C ) :   0.9533 B(  1-C ,  7-H ) :   0.9910 
B(  1-C ,  8-H ) :   0.9901 B(  2-C ,  3-C ) :   0.9687 B(  2-C ,  9-H ) :   0.9929 
B(  2-C , 10-H ) :   0.9907 B(  3-C ,  4-C ) :   0.9765 B(  3-C , 11-H ) :   0.9944 
B(  3-C , 12-H ) :   0.9818 B(  4-C , 13-H ) :   0.9866 B(  4-C , 14-H ) :   0.9982 
B( 15-C , 16-C ) :   0.9852 B( 15-C , 19-C ) :   0.9780 B( 15-C , 20-H ) :   0.9925 
B( 15-C , 21-H ) :   0.9908 B( 16-C , 17-C ) :   0.9706 B( 16-C , 22-H ) :   0.9960 
B( 16-C , 23-H ) :   0.9876 B( 17-C , 18-C ) :   0.9513 B( 17-C , 24-H ) :   0.9819 
B( 17-C , 25-H ) :   1.0067 B( 18-C , 19-C ) :   0.9675 B( 18-C , 26-H ) :   0.9839 
B( 18-C , 27-H ) :   0.9884 B( 19-C , 28-H ) :   0.9889 B( 19-C , 29-H ) :   0.9956 
B( 30-C , 31-C ) :   0.9673 B( 30-C , 34-C ) :   0.9562 B( 30-C , 35-H ) :   0.9905 
B( 30-C , 36-H ) :   1.0040 B( 31-C , 32-C ) :   0.9778 B( 31-C , 37-H ) :   0.9973 
B( 31-C , 38-H ) :   0.9935 B( 32-C , 33-C ) :   0.9519 B( 32-C , 39-H ) :   0.9975 
B( 32-C , 40-H ) :   0.9970 B( 33-C , 34-C ) :   0.9758 B( 33-C , 41-H ) :   0.9931 
B( 33-C , 42-H ) :   0.9989 B( 34-C , 43-H ) :   0.9927 B( 34-C , 44-H ) :   0.9869 
B( 45-C , 46-C ) :   0.9527 B( 45-C , 49-C ) :   0.9619 B( 45-C , 50-H ) :   0.9900 
B( 45-C , 51-H ) :   0.9980 B( 46-C , 47-C ) :   0.9567 B( 46-C , 52-H ) :   0.9992 
B( 46-C , 53-H ) :   0.9937 B( 47-C , 48-C ) :   0.9832 B( 47-C , 54-H ) :   0.9952 
B( 47-C , 55-H ) :   0.9976 B( 48-C , 49-C ) :   0.9945 B( 48-C , 56-H ) :   0.9888 
B( 48-C , 57-H ) :   0.9917 B( 49-C , 58-H ) :   0.9807 B( 49-C , 59-H ) :   0.9944 
B( 60-C , 61-C ) :   0.9766 B( 60-C , 64-C ) :   0.9782 B( 60-C , 65-H ) :   0.9900 
B( 60-C , 66-H ) :   0.9886 B( 61-C , 62-C ) :   0.9591 B( 61-C , 67-H ) :   0.9909 
B( 61-C , 68-H ) :   0.9940 B( 62-C , 63-C ) :   0.9418 B( 62-C , 69-H ) :   0.9929 
B( 62-C , 70-H ) :   1.0034 B( 63-C , 64-C ) :   0.9659 B( 63-C , 71-H ) :   0.9966 
B( 63-C , 72-H ) :   0.9998 B( 64-C , 73-H ) :   0.9916 B( 64-C , 74-H ) :   0.9966 
B( 75-C , 76-C ) :   0.9816 B( 75-C , 79-C ) :   0.9738 B( 75-C , 80-H ) :   0.9864 
B( 75-C , 81-H ) :   0.9970 B( 76-C , 77-C ) :   0.9416 B( 76-C , 82-H ) :   0.9932 
B( 76-C , 83-H ) :   0.9875 B( 77-C , 78-C ) :   0.9537 B( 77-C , 84-H ) :   0.9950 
B( 77-C , 85-H ) :   0.9951 B( 78-C , 79-C ) :   0.9738 B( 78-C , 86-H ) :   1.0006 
B( 78-C , 87-H ) :   0.9900 B( 79-C , 88-H ) :   0.9868 B( 79-C , 89-H ) :   0.9899 


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

Total SCF time: 0 days 0 hours 4 min 9 sec 

Total time                  ....     249.138 sec
Sum of individual times     ....     244.871 sec  ( 98.3%)

Fock matrix formation       ....     230.590 sec  ( 92.6%)
  Split-RI-J                ....      21.375 sec  (  9.3% of F)
  Chain of spheres X        ....     208.264 sec  ( 90.3% of F)
Diagonalization             ....       2.147 sec  (  0.9%)
Density matrix formation    ....       0.323 sec  (  0.1%)
Population analysis         ....       0.543 sec  (  0.2%)
Initial guess               ....       2.084 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.753 sec  (  0.7%)
SOSCF solution              ....       2.087 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 302.0 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 (    0.132 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.920 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 (    1.816 sec)
  Aux angular momentum 1               ... done (    2.847 sec)
  Aux angular momentum 2               ... done (    3.004 sec)
  Aux angular momentum 3               ... done (    1.971 sec)
  Aux angular momentum 4               ... done (    0.818 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.702 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.796 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.479 sec

  Phase 2 completed in     7.876 sec
RI-Integral transformation completed in    18.588 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 =  1233.590 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078159817 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                  ...    24008
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4101.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6413e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4982e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.8092e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.5264e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   4.3217e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   9.3876e-05 (   9.6 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                  ...   401676
Total number of batches                      ...     6323
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4463
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 :   -0.184655
   1 C :   -0.142892
   2 C :   -0.197797
   3 C :   -0.167330
   4 C :   -0.164271
   5 H :    0.093937
   6 H :    0.080477
   7 H :    0.086944
   8 H :    0.090155
   9 H :    0.077298
  10 H :    0.080358
  11 H :    0.055926
  12 H :    0.104250
  13 H :    0.096817
  14 H :    0.081965
  15 C :   -0.130537
  16 C :   -0.198400
  17 C :   -0.200519
  18 C :   -0.189333
  19 C :   -0.207034
  20 H :    0.099100
  21 H :    0.089225
  22 H :    0.085047
  23 H :    0.102963
  24 H :    0.086636
  25 H :    0.082511
  26 H :    0.097070
  27 H :    0.098143
  28 H :    0.084960
  29 H :    0.107649
  30 C :   -0.182324
  31 C :   -0.157179
  32 C :   -0.198764
  33 C :   -0.168902
  34 C :   -0.145869
  35 H :    0.094200
  36 H :    0.084180
  37 H :    0.082258
  38 H :    0.087590
  39 H :    0.082424
  40 H :    0.092426
  41 H :    0.064980
  42 H :    0.086633
  43 H :    0.082581
  44 H :    0.088863
  45 C :   -0.237891
  46 C :   -0.151623
  47 C :   -0.145243
  48 C :   -0.170477
  49 C :   -0.105601
  50 H :    0.091560
  51 H :    0.081613
  52 H :    0.044758
  53 H :    0.088075
  54 H :    0.078066
  55 H :    0.091388
  56 H :    0.086351
  57 H :    0.082759
  58 H :    0.091841
  59 H :    0.074869
  60 C :   -0.134538
  61 C :   -0.227988
  62 C :   -0.141621
  63 C :   -0.145551
  64 C :   -0.184067
  65 H :    0.090205
  66 H :    0.092614
  67 H :    0.097429
  68 H :    0.086947
  69 H :    0.092579
  70 H :    0.072928
  71 H :    0.081590
  72 H :    0.038562
  73 H :    0.094454
  74 H :    0.087320
  75 C :   -0.179347
  76 C :   -0.175302
  77 C :   -0.124765
  78 C :   -0.180829
  79 C :   -0.166383
  80 H :    0.100250
  81 H :    0.072929
  82 H :    0.092606
  83 H :    0.089144
  84 H :    0.046441
  85 H :    0.086705
  86 H :    0.081136
  87 H :    0.085974
  88 H :    0.093463
  89 H :    0.084911
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241152
   1 C :   -0.257700
   2 C :   -0.229710
   3 C :   -0.249162
   4 C :   -0.229229
   5 H :    0.112671
   6 H :    0.121621
   7 H :    0.129179
   8 H :    0.127522
   9 H :    0.114340
  10 H :    0.120046
  11 H :    0.132880
  12 H :    0.121458
  13 H :    0.122180
  14 H :    0.116587
  15 C :   -0.258100
  16 C :   -0.232912
  17 C :   -0.245863
  18 C :   -0.227499
  19 C :   -0.263611
  20 H :    0.129861
  21 H :    0.120747
  22 H :    0.126264
  23 H :    0.112510
  24 H :    0.116085
  25 H :    0.118161
  26 H :    0.126797
  27 H :    0.118666
  28 H :    0.126445
  29 H :    0.129075
  30 C :   -0.217355
  31 C :   -0.242410
  32 C :   -0.255992
  33 C :   -0.266574
  34 C :   -0.227377
  35 H :    0.108856
  36 H :    0.122244
  37 H :    0.119360
  38 H :    0.114025
  39 H :    0.127981
  40 H :    0.127307
  41 H :    0.130528
  42 H :    0.125763
  43 H :    0.130096
  44 H :    0.115194
  45 C :   -0.245886
  46 C :   -0.254659
  47 C :   -0.238253
  48 C :   -0.235674
  49 C :   -0.256025
  50 H :    0.118117
  51 H :    0.121552
  52 H :    0.118967
  53 H :    0.130760
  54 H :    0.117604
  55 H :    0.112602
  56 H :    0.122685
  57 H :    0.128955
  58 H :    0.128322
  59 H :    0.128341
  60 C :   -0.219796
  61 C :   -0.225055
  62 C :   -0.247422
  63 C :   -0.255738
  64 C :   -0.248475
  65 H :    0.108923
  66 H :    0.121076
  67 H :    0.112183
  68 H :    0.115700
  69 H :    0.117278
  70 H :    0.123054
  71 H :    0.123090
  72 H :    0.125423
  73 H :    0.124016
  74 H :    0.120423
  75 C :   -0.243396
  76 C :   -0.248102
  77 C :   -0.243284
  78 C :   -0.241247
  79 C :   -0.245142
  80 H :    0.115311
  81 H :    0.136050
  82 H :    0.126521
  83 H :    0.119527
  84 H :    0.116867
  85 H :    0.111275
  86 H :    0.108827
  87 H :    0.127534
  88 H :    0.123814
  89 H :    0.123552

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769873  s :     2.769873
      pz      :     0.980432  p :     3.008068
      px      :     1.015957
      py      :     1.011679
      dz2     :     0.074506  d :     0.417738
      dxz     :     0.051085
      dyz     :     0.112296
      dx2y2   :     0.088249
      dxy     :     0.091602
      f0      :     0.005391  f :     0.045474
      f+1     :     0.005849
      f-1     :     0.007040
      f+2     :     0.006329
      f-2     :     0.007061
      f+3     :     0.007759
      f-3     :     0.006044
  1 C s       :     2.773325  s :     2.773325
      pz      :     0.995528  p :     3.005489
      px      :     0.994654
      py      :     1.015307
      dz2     :     0.076654  d :     0.430984
      dxz     :     0.073948
      dyz     :     0.098384
      dx2y2   :     0.080410
      dxy     :     0.101588
      f0      :     0.006451  f :     0.047903
      f+1     :     0.005886
      f-1     :     0.006909
      f+2     :     0.009115
      f-2     :     0.005395
      f+3     :     0.006483
      f-3     :     0.007663
  2 C s       :     2.801275  s :     2.801275
      pz      :     0.991891  p :     3.000321
      px      :     1.021165
      py      :     0.987266
      dz2     :     0.082129  d :     0.387940
      dxz     :     0.069263
      dyz     :     0.094987
      dx2y2   :     0.060632
      dxy     :     0.080929
      f0      :     0.008294  f :     0.040173
      f+1     :     0.004359
      f-1     :     0.005853
      f+2     :     0.005739
      f-2     :     0.007067
      f+3     :     0.003984
      f-3     :     0.004877
  3 C s       :     2.793315  s :     2.793315
      pz      :     1.002438  p :     3.008810
      px      :     1.007717
      py      :     0.998655
      dz2     :     0.065288  d :     0.404119
      dxz     :     0.087341
      dyz     :     0.098842
      dx2y2   :     0.098128
      dxy     :     0.054520
      f0      :     0.004823  f :     0.042918
      f+1     :     0.004074
      f-1     :     0.010468
      f+2     :     0.006396
      f-2     :     0.005801
      f+3     :     0.007844
      f-3     :     0.003512
  4 C s       :     2.788055  s :     2.788055
      pz      :     0.985146  p :     3.002147
      px      :     1.012180
      py      :     1.004821
      dz2     :     0.078842  d :     0.396314
      dxz     :     0.079056
      dyz     :     0.098655
      dx2y2   :     0.044995
      dxy     :     0.094765
      f0      :     0.008213  f :     0.042714
      f+1     :     0.003199
      f-1     :     0.007780
      f+2     :     0.007137
      f-2     :     0.007195
      f+3     :     0.003307
      f-3     :     0.005882
  5 H s       :     0.815661  s :     0.815661
      pz      :     0.017294  p :     0.071668
      px      :     0.036718
      py      :     0.017656
  6 H s       :     0.811469  s :     0.811469
      pz      :     0.027183  p :     0.066911
      px      :     0.020306
      py      :     0.019422
  7 H s       :     0.806546  s :     0.806546
      pz      :     0.025357  p :     0.064276
      px      :     0.023087
      py      :     0.015832
  8 H s       :     0.811869  s :     0.811869
      pz      :     0.013049  p :     0.060609
      px      :     0.030865
      py      :     0.016695
  9 H s       :     0.817660  s :     0.817660
      pz      :     0.015279  p :     0.068000
      px      :     0.033499
      py      :     0.019222
 10 H s       :     0.817725  s :     0.817725
      pz      :     0.017128  p :     0.062229
      px      :     0.020124
      py      :     0.024976
 11 H s       :     0.808172  s :     0.808172
      pz      :     0.013439  p :     0.058948
      px      :     0.033302
      py      :     0.012207
 12 H s       :     0.812979  s :     0.812979
      pz      :     0.028241  p :     0.065562
      px      :     0.023818
      py      :     0.013503
 13 H s       :     0.815058  s :     0.815058
      pz      :     0.016081  p :     0.062763
      px      :     0.026694
      py      :     0.019988
 14 H s       :     0.813677  s :     0.813677
      pz      :     0.021707  p :     0.069736
      px      :     0.026004
      py      :     0.022026
 15 C s       :     2.759445  s :     2.759445
      pz      :     0.988639  p :     3.003000
      px      :     1.019479
      py      :     0.994882
      dz2     :     0.099225  d :     0.446514
      dxz     :     0.106068
      dyz     :     0.064491
      dx2y2   :     0.116565
      dxy     :     0.060165
      f0      :     0.007726  f :     0.049141
      f+1     :     0.006145
      f-1     :     0.009540
      f+2     :     0.005994
      f-2     :     0.006347
      f+3     :     0.008067
      f-3     :     0.005323
 16 C s       :     2.785811  s :     2.785811
      pz      :     0.993281  p :     3.000896
      px      :     1.006966
      py      :     1.000649
      dz2     :     0.086907  d :     0.403377
      dxz     :     0.068256
      dyz     :     0.103806
      dx2y2   :     0.088429
      dxy     :     0.055980
      f0      :     0.007260  f :     0.042828
      f+1     :     0.006998
      f-1     :     0.007013
      f+2     :     0.004229
      f-2     :     0.006452
      f+3     :     0.006886
      f-3     :     0.003990
 17 C s       :     2.787601  s :     2.787601
      pz      :     1.004535  p :     3.009672
      px      :     1.009521
      py      :     0.995616
      dz2     :     0.079179  d :     0.405415
      dxz     :     0.085605
      dyz     :     0.070427
      dx2y2   :     0.071282
      dxy     :     0.098921
      f0      :     0.004740  f :     0.043176
      f+1     :     0.007190
      f-1     :     0.005803
      f+2     :     0.009328
      f-2     :     0.004284
      f+3     :     0.004449
      f-3     :     0.007382
 18 C s       :     2.783850  s :     2.783850
      pz      :     0.998472  p :     3.003068
      px      :     1.008991
      py      :     0.995606
      dz2     :     0.079184  d :     0.397755
      dxz     :     0.078010
      dyz     :     0.091284
      dx2y2   :     0.076846
      dxy     :     0.072430
      f0      :     0.008992  f :     0.042826
      f+1     :     0.004088
      f-1     :     0.005460
      f+2     :     0.006221
      f-2     :     0.007733
      f+3     :     0.006315
      f-3     :     0.004017
 19 C s       :     2.764946  s :     2.764946
      pz      :     0.982566  p :     3.009041
      px      :     1.024809
      py      :     1.001666
      dz2     :     0.108308  d :     0.441193
      dxz     :     0.047175
      dyz     :     0.088520
      dx2y2   :     0.097851
      dxy     :     0.099338
      f0      :     0.004977  f :     0.048431
      f+1     :     0.004335
      f-1     :     0.008068
      f+2     :     0.006391
      f-2     :     0.009299
      f+3     :     0.006444
      f-3     :     0.008917
 20 H s       :     0.811288  s :     0.811288
      pz      :     0.012511  p :     0.058851
      px      :     0.013275
      py      :     0.033065
 21 H s       :     0.809276  s :     0.809276
      pz      :     0.021783  p :     0.069977
      px      :     0.031916
      py      :     0.016278
 22 H s       :     0.815090  s :     0.815090
      pz      :     0.012301  p :     0.058646
      px      :     0.034038
      py      :     0.012307
 23 H s       :     0.818557  s :     0.818557
      pz      :     0.024876  p :     0.068933
      px      :     0.020618
      py      :     0.023439
 24 H s       :     0.821666  s :     0.821666
      pz      :     0.014095  p :     0.062249
      px      :     0.027646
      py      :     0.020507
 25 H s       :     0.815831  s :     0.815831
      pz      :     0.028477  p :     0.066008
      px      :     0.023251
      py      :     0.014281
 26 H s       :     0.808179  s :     0.808179
      pz      :     0.017714  p :     0.065024
      px      :     0.019153
      py      :     0.028156
 27 H s       :     0.813508  s :     0.813508
      pz      :     0.017537  p :     0.067827
      px      :     0.034683
      py      :     0.015607
 28 H s       :     0.814960  s :     0.814960
      pz      :     0.033031  p :     0.058595
      px      :     0.011716
      py      :     0.013849
 29 H s       :     0.803651  s :     0.803651
      pz      :     0.016062  p :     0.067274
      px      :     0.031709
      py      :     0.019503
 30 C s       :     2.793987  s :     2.793987
      pz      :     1.006296  p :     2.995877
      px      :     0.996865
      py      :     0.992716
      dz2     :     0.098775  d :     0.386614
      dxz     :     0.052023
      dyz     :     0.076082
      dx2y2   :     0.077656
      dxy     :     0.082078
      f0      :     0.004073  f :     0.040876
      f+1     :     0.005371
      f-1     :     0.007050
      f+2     :     0.006563
      f-2     :     0.006568
      f+3     :     0.004281
      f-3     :     0.006970
 31 C s       :     2.763270  s :     2.763270
      pz      :     1.008707  p :     3.010631
      px      :     1.005390
      py      :     0.996533
      dz2     :     0.069984  d :     0.421636
      dxz     :     0.087624
      dyz     :     0.097485
      dx2y2   :     0.116470
      dxy     :     0.050072
      f0      :     0.008840  f :     0.046873
      f+1     :     0.005126
      f-1     :     0.004962
      f+2     :     0.007391
      f-2     :     0.007570
      f+3     :     0.006854
      f-3     :     0.006129
 32 C s       :     2.774310  s :     2.774310
      pz      :     0.991503  p :     2.982983
      px      :     1.002930
      py      :     0.988551
      dz2     :     0.107922  d :     0.449642
      dxz     :     0.080547
      dyz     :     0.062529
      dx2y2   :     0.083871
      dxy     :     0.114773
      f0      :     0.005877  f :     0.049057
      f+1     :     0.008182
      f-1     :     0.005488
      f+2     :     0.006750
      f-2     :     0.007228
      f+3     :     0.007653
      f-3     :     0.007879
 33 C s       :     2.755594  s :     2.755594
      pz      :     0.996640  p :     3.006188
      px      :     1.002446
      py      :     1.007102
      dz2     :     0.100958  d :     0.453491
      dxz     :     0.050580
      dyz     :     0.105730
      dx2y2   :     0.110548
      dxy     :     0.085675
      f0      :     0.005785  f :     0.051301
      f+1     :     0.005811
      f-1     :     0.008767
      f+2     :     0.006311
      f-2     :     0.008197
      f+3     :     0.007337
      f-3     :     0.009092
 34 C s       :     2.768304  s :     2.768304
      pz      :     1.007932  p :     3.006981
      px      :     0.996570
      py      :     1.002479
      dz2     :     0.066130  d :     0.406727
      dxz     :     0.099707
      dyz     :     0.087675
      dx2y2   :     0.052953
      dxy     :     0.100263
      f0      :     0.007691  f :     0.045365
      f+1     :     0.005116
      f-1     :     0.005835
      f+2     :     0.007543
      f-2     :     0.006879
      f+3     :     0.005957
      f-3     :     0.006345
 35 H s       :     0.822227  s :     0.822227
      pz      :     0.036745  p :     0.068917
      px      :     0.016541
      py      :     0.015630
 36 H s       :     0.815205  s :     0.815205
      pz      :     0.013064  p :     0.062551
      px      :     0.033185
      py      :     0.016303
 37 H s       :     0.812902  s :     0.812902
      pz      :     0.018615  p :     0.067738
      px      :     0.033639
      py      :     0.015484
 38 H s       :     0.814654  s :     0.814654
      pz      :     0.021777  p :     0.071321
      px      :     0.016272
      py      :     0.033272
 39 H s       :     0.813868  s :     0.813868
      pz      :     0.030782  p :     0.058151
      px      :     0.015069
      py      :     0.012300
 40 H s       :     0.816177  s :     0.816177
      pz      :     0.011976  p :     0.056517
      px      :     0.018608
      py      :     0.025933
 41 H s       :     0.807373  s :     0.807373
      pz      :     0.031544  p :     0.062099
      px      :     0.013466
      py      :     0.017089
 42 H s       :     0.808119  s :     0.808119
      pz      :     0.015379  p :     0.066119
      px      :     0.034573
      py      :     0.016167
 43 H s       :     0.803190  s :     0.803190
      pz      :     0.017100  p :     0.066714
      px      :     0.024221
      py      :     0.025393
 44 H s       :     0.812132  s :     0.812132
      pz      :     0.026411  p :     0.072675
      px      :     0.027567
      py      :     0.018696
 45 C s       :     2.780915  s :     2.780915
      pz      :     1.001178  p :     2.997523
      px      :     0.986307
      py      :     1.010039
      dz2     :     0.081009  d :     0.421271
      dxz     :     0.071762
      dyz     :     0.103600
      dx2y2   :     0.086206
      dxy     :     0.078693
      f0      :     0.006722  f :     0.046177
      f+1     :     0.007124
      f-1     :     0.006309
      f+2     :     0.006204
      f-2     :     0.006452
      f+3     :     0.005548
      f-3     :     0.007818
 46 C s       :     2.771670  s :     2.771670
      pz      :     1.004253  p :     3.003637
      px      :     1.009024
      py      :     0.990360
      dz2     :     0.084442  d :     0.431959
      dxz     :     0.118766
      dyz     :     0.046128
      dx2y2   :     0.113063
      dxy     :     0.069560
      f0      :     0.005642  f :     0.047393
      f+1     :     0.007574
      f-1     :     0.005827
      f+2     :     0.006885
      f-2     :     0.007278
      f+3     :     0.005136
      f-3     :     0.009050
 47 C s       :     2.755857  s :     2.755857
      pz      :     0.997914  p :     3.009664
      px      :     1.002606
      py      :     1.009144
      dz2     :     0.096244  d :     0.424930
      dxz     :     0.075107
      dyz     :     0.070997
      dx2y2   :     0.071685
      dxy     :     0.110898
      f0      :     0.005477  f :     0.047802
      f+1     :     0.006632
      f-1     :     0.007446
      f+2     :     0.008289
      f-2     :     0.005360
      f+3     :     0.009103
      f-3     :     0.005496
 48 C s       :     2.770646  s :     2.770646
      pz      :     0.996148  p :     2.992911
      px      :     1.002461
      py      :     0.994303
      dz2     :     0.073747  d :     0.424247
      dxz     :     0.097003
      dyz     :     0.080849
      dx2y2   :     0.070579
      dxy     :     0.102070
      f0      :     0.006445  f :     0.047869
      f+1     :     0.007945
      f-1     :     0.005004
      f+2     :     0.006607
      f-2     :     0.007345
      f+3     :     0.008359
      f-3     :     0.006164
 49 C s       :     2.763518  s :     2.763518
      pz      :     1.002070  p :     2.999379
      px      :     1.002752
      py      :     0.994557
      dz2     :     0.105486  d :     0.443537
      dxz     :     0.071364
      dyz     :     0.046374
      dx2y2   :     0.111069
      dxy     :     0.109244
      f0      :     0.007595  f :     0.049590
      f+1     :     0.005185
      f-1     :     0.003619
      f+2     :     0.007206
      f-2     :     0.008474
      f+3     :     0.008861
      f-3     :     0.008650
 50 H s       :     0.817709  s :     0.817709
      pz      :     0.025548  p :     0.064174
      px      :     0.014604
      py      :     0.024023
 51 H s       :     0.819042  s :     0.819042
      pz      :     0.015146  p :     0.059405
      px      :     0.029780
      py      :     0.014480
 52 H s       :     0.810921  s :     0.810921
      pz      :     0.030435  p :     0.070112
      px      :     0.022612
      py      :     0.017065
 53 H s       :     0.812811  s :     0.812811
      pz      :     0.012359  p :     0.056429
      px      :     0.011305
      py      :     0.032766
 54 H s       :     0.814245  s :     0.814245
      pz      :     0.032355  p :     0.068151
      px      :     0.016073
      py      :     0.019723
 55 H s       :     0.814085  s :     0.814085
      pz      :     0.017800  p :     0.073313
      px      :     0.025392
      py      :     0.030121
 56 H s       :     0.811691  s :     0.811691
      pz      :     0.015984  p :     0.065624
      px      :     0.018273
      py      :     0.031367
 57 H s       :     0.809952  s :     0.809952
      pz      :     0.023725  p :     0.061093
      px      :     0.018647
      py      :     0.018722
 58 H s       :     0.810628  s :     0.810628
      pz      :     0.015219  p :     0.061050
      px      :     0.014682
      py      :     0.031148
 59 H s       :     0.804314  s :     0.804314
      pz      :     0.036841  p :     0.067345
      px      :     0.015260
      py      :     0.015245
 60 C s       :     2.774754  s :     2.774754
      pz      :     1.009258  p :     3.009332
      px      :     0.989785
      py      :     1.010289
      dz2     :     0.086703  d :     0.393063
      dxz     :     0.087346
      dyz     :     0.060692
      dx2y2   :     0.069048
      dxy     :     0.089274
      f0      :     0.004376  f :     0.042648
      f+1     :     0.007963
      f-1     :     0.005888
      f+2     :     0.005393
      f-2     :     0.007285
      f+3     :     0.007929
      f-3     :     0.003814
 61 C s       :     2.783924  s :     2.783924
      pz      :     0.999953  p :     3.012853
      px      :     0.997632
      py      :     1.015268
      dz2     :     0.072542  d :     0.387479
      dxz     :     0.089006
      dyz     :     0.086833
      dx2y2   :     0.060396
      dxy     :     0.078702
      f0      :     0.006829  f :     0.040799
      f+1     :     0.007263
      f-1     :     0.004994
      f+2     :     0.006118
      f-2     :     0.005547
      f+3     :     0.004055
      f-3     :     0.005992
 62 C s       :     2.770828  s :     2.770828
      pz      :     0.997694  p :     3.006888
      px      :     1.004616
      py      :     1.004578
      dz2     :     0.092645  d :     0.424143
      dxz     :     0.111984
      dyz     :     0.047787
      dx2y2   :     0.103243
      dxy     :     0.068484
      f0      :     0.005695  f :     0.045563
      f+1     :     0.007923
      f-1     :     0.006410
      f+2     :     0.005049
      f-2     :     0.006492
      f+3     :     0.007195
      f-3     :     0.006798
 63 C s       :     2.775137  s :     2.775137
      pz      :     0.995536  p :     3.000807
      px      :     1.001965
      py      :     1.003306
      dz2     :     0.092871  d :     0.432377
      dxz     :     0.062391
      dyz     :     0.097081
      dx2y2   :     0.073909
      dxy     :     0.106124
      f0      :     0.005589  f :     0.047418
      f+1     :     0.005493
      f-1     :     0.008250
      f+2     :     0.008348
      f-2     :     0.005815
      f+3     :     0.008162
      f-3     :     0.005761
 64 C s       :     2.768865  s :     2.768865
      pz      :     1.001118  p :     3.006603
      px      :     0.996295
      py      :     1.009190
      dz2     :     0.082107  d :     0.426466
      dxz     :     0.104389
      dyz     :     0.093640
      dx2y2   :     0.097171
      dxy     :     0.049160
      f0      :     0.010264  f :     0.046541
      f+1     :     0.005816
      f-1     :     0.005120
      f+2     :     0.007039
      f-2     :     0.008225
      f+3     :     0.004672
      f-3     :     0.005405
 65 H s       :     0.816745  s :     0.816745
      pz      :     0.034861  p :     0.074332
      px      :     0.018202
      py      :     0.021269
 66 H s       :     0.812868  s :     0.812868
      pz      :     0.014392  p :     0.066055
      px      :     0.019907
      py      :     0.031756
 67 H s       :     0.816080  s :     0.816080
      pz      :     0.019214  p :     0.071736
      px      :     0.032730
      py      :     0.019793
 68 H s       :     0.818707  s :     0.818707
      pz      :     0.025261  p :     0.065592
      px      :     0.016806
      py      :     0.023526
 69 H s       :     0.815098  s :     0.815098
      pz      :     0.031139  p :     0.067624
      px      :     0.020633
      py      :     0.015853
 70 H s       :     0.812320  s :     0.812320
      pz      :     0.013905  p :     0.064626
      px      :     0.015441
      py      :     0.035280
 71 H s       :     0.816982  s :     0.816982
      pz      :     0.028056  p :     0.059928
      px      :     0.012661
      py      :     0.019211
 72 H s       :     0.811604  s :     0.811604
      pz      :     0.013479  p :     0.062973
      px      :     0.024647
      py      :     0.024848
 73 H s       :     0.811496  s :     0.811496
      pz      :     0.018630  p :     0.064488
      px      :     0.014132
      py      :     0.031726
 74 H s       :     0.813876  s :     0.813876
      pz      :     0.018924  p :     0.065701
      px      :     0.031097
      py      :     0.015680
 75 C s       :     2.767836  s :     2.767836
      pz      :     0.997565  p :     2.997821
      px      :     0.991340
      py      :     1.008916
      dz2     :     0.100332  d :     0.429410
      dxz     :     0.103119
      dyz     :     0.082798
      dx2y2   :     0.079742
      dxy     :     0.063419
      f0      :     0.010120  f :     0.048329
      f+1     :     0.006569
      f-1     :     0.005687
      f+2     :     0.006572
      f-2     :     0.009825
      f+3     :     0.003414
      f-3     :     0.006141
 76 C s       :     2.772394  s :     2.772394
      pz      :     0.993798  p :     3.001939
      px      :     0.998483
      py      :     1.009658
      dz2     :     0.086871  d :     0.426351
      dxz     :     0.099090
      dyz     :     0.075241
      dx2y2   :     0.084151
      dxy     :     0.080999
      f0      :     0.005860  f :     0.047418
      f+1     :     0.009033
      f-1     :     0.005849
      f+2     :     0.005013
      f-2     :     0.008441
      f+3     :     0.008414
      f-3     :     0.004808
 77 C s       :     2.769298  s :     2.769298
      pz      :     0.992235  p :     3.005738
      px      :     0.999386
      py      :     1.014118
      dz2     :     0.093501  d :     0.421983
      dxz     :     0.080788
      dyz     :     0.092896
      dx2y2   :     0.064451
      dxy     :     0.090346
      f0      :     0.008100  f :     0.046265
      f+1     :     0.010256
      f-1     :     0.004920
      f+2     :     0.006943
      f-2     :     0.004747
      f+3     :     0.004625
      f-3     :     0.006674
 78 C s       :     2.770322  s :     2.770322
      pz      :     0.992202  p :     3.000724
      px      :     0.992278
      py      :     1.016244
      dz2     :     0.089095  d :     0.422893
      dxz     :     0.115400
      dyz     :     0.056220
      dx2y2   :     0.096367
      dxy     :     0.065811
      f0      :     0.007968  f :     0.047309
      f+1     :     0.006938
      f-1     :     0.007349
      f+2     :     0.004248
      f-2     :     0.008252
      f+3     :     0.004462
      f-3     :     0.008092
 79 C s       :     2.765466  s :     2.765466
      pz      :     1.000655  p :     3.007179
      px      :     1.003164
      py      :     1.003360
      dz2     :     0.090335  d :     0.424274
      dxz     :     0.072669
      dyz     :     0.087770
      dx2y2   :     0.075093
      dxy     :     0.098408
      f0      :     0.005917  f :     0.048223
      f+1     :     0.006603
      f-1     :     0.008017
      f+2     :     0.009777
      f-2     :     0.004431
      f+3     :     0.008780
      f-3     :     0.004698
 80 H s       :     0.813277  s :     0.813277
      pz      :     0.016312  p :     0.071412
      px      :     0.017453
      py      :     0.037647
 81 H s       :     0.808098  s :     0.808098
      pz      :     0.016116  p :     0.055852
      px      :     0.024012
      py      :     0.015724
 82 H s       :     0.812555  s :     0.812555
      pz      :     0.027833  p :     0.060924
      px      :     0.014541
      py      :     0.018551
 83 H s       :     0.814548  s :     0.814548
      pz      :     0.015425  p :     0.065925
      px      :     0.017555
      py      :     0.032944
 84 H s       :     0.820079  s :     0.820079
      pz      :     0.021362  p :     0.063053
      px      :     0.015528
      py      :     0.026164
 85 H s       :     0.816380  s :     0.816380
      pz      :     0.017537  p :     0.072345
      px      :     0.031929
      py      :     0.022879
 86 H s       :     0.816047  s :     0.816047
      pz      :     0.017950  p :     0.075126
      px      :     0.016493
      py      :     0.040684
 87 H s       :     0.813208  s :     0.813208
      pz      :     0.020065  p :     0.059258
      px      :     0.022823
      py      :     0.016370
 88 H s       :     0.812673  s :     0.812673
      pz      :     0.013750  p :     0.063513
      px      :     0.019804
      py      :     0.029959
 89 H s       :     0.810158  s :     0.810158
      pz      :     0.029866  p :     0.066290
      px      :     0.014952
      py      :     0.021472


                      *****************************
                      * 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      6.1847     6.0000    -0.1847     4.0212     3.7015     0.3198
  1 C      6.1429     6.0000    -0.1429     3.9856     3.6669     0.3187
  2 C      6.1978     6.0000    -0.1978     3.9954     3.6586     0.3369
  3 C      6.1673     6.0000    -0.1673     3.9905     3.6599     0.3306
  4 C      6.1643     6.0000    -0.1643     4.0216     3.6966     0.3250
  5 H      0.9061     1.0000     0.0939     0.9858     0.9366     0.0492
  6 H      0.9195     1.0000     0.0805     0.9884     0.9364     0.0520
  7 H      0.9131     1.0000     0.0869     0.9838     0.9314     0.0524
  8 H      0.9098     1.0000     0.0902     0.9845     0.9319     0.0525
  9 H      0.9227     1.0000     0.0773     0.9927     0.9391     0.0536
 10 H      0.9196     1.0000     0.0804     0.9893     0.9345     0.0547
 11 H      0.9441     1.0000     0.0559     1.0028     0.9452     0.0576
 12 H      0.8957     1.0000     0.1043     0.9809     0.9306     0.0503
 13 H      0.9032     1.0000     0.0968     0.9807     0.9289     0.0518
 14 H      0.9180     1.0000     0.0820     0.9926     0.9421     0.0506
 15 C      6.1305     6.0000    -0.1305     4.0152     3.6958     0.3194
 16 C      6.1984     6.0000    -0.1984     4.0281     3.6952     0.3330
 17 C      6.2005     6.0000    -0.2005     3.9834     3.6474     0.3361
 18 C      6.1893     6.0000    -0.1893     3.9817     3.6458     0.3359
 19 C      6.2070     6.0000    -0.2070     4.0314     3.7025     0.3289
 20 H      0.9009     1.0000     0.0991     0.9847     0.9323     0.0524
 21 H      0.9108     1.0000     0.0892     0.9865     0.9365     0.0500
 22 H      0.9150     1.0000     0.0850     0.9904     0.9363     0.0542
 23 H      0.8970     1.0000     0.1030     0.9743     0.9242     0.0501
 24 H      0.9134     1.0000     0.0866     0.9809     0.9265     0.0544
 25 H      0.9175     1.0000     0.0825     0.9849     0.9309     0.0539
 26 H      0.9029     1.0000     0.0971     0.9792     0.9262     0.0530
 27 H      0.9019     1.0000     0.0981     0.9801     0.9299     0.0502
 28 H      0.9150     1.0000     0.0850     0.9877     0.9316     0.0561
 29 H      0.8924     1.0000     0.1076     0.9766     0.9270     0.0496
 30 C      6.1823     6.0000    -0.1823     3.9910     3.6603     0.3307
 31 C      6.1572     6.0000    -0.1572     4.0125     3.6994     0.3131
 32 C      6.1988     6.0000    -0.1988     3.9979     3.6724     0.3255
 33 C      6.1689     6.0000    -0.1689     3.9938     3.6727     0.3211
 34 C      6.1459     6.0000    -0.1459     3.9972     3.6761     0.3211
 35 H      0.9058     1.0000     0.0942     0.9871     0.9362     0.0509
 36 H      0.9158     1.0000     0.0842     0.9860     0.9324     0.0536
 37 H      0.9177     1.0000     0.0823     0.9872     0.9367     0.0505
 38 H      0.9124     1.0000     0.0876     0.9917     0.9423     0.0494
 39 H      0.9176     1.0000     0.0824     0.9786     0.9234     0.0552
 40 H      0.9076     1.0000     0.0924     0.9792     0.9244     0.0548
 41 H      0.9350     1.0000     0.0650     0.9904     0.9360     0.0544
 42 H      0.9134     1.0000     0.0866     0.9884     0.9366     0.0518
 43 H      0.9174     1.0000     0.0826     0.9926     0.9405     0.0522
 44 H      0.9111     1.0000     0.0889     0.9915     0.9421     0.0495
 45 C      6.2379     6.0000    -0.2379     4.0007     3.6710     0.3298
 46 C      6.1516     6.0000    -0.1516     3.9435     3.6172     0.3263
 47 C      6.1452     6.0000    -0.1452     4.0149     3.7017     0.3132
 48 C      6.1705     6.0000    -0.1705     4.0489     3.7320     0.3168
 49 C      6.1056     6.0000    -0.1056     3.9804     3.6661     0.3143
 50 H      0.9084     1.0000     0.0916     0.9817     0.9302     0.0516
 51 H      0.9184     1.0000     0.0816     0.9871     0.9319     0.0553
 52 H      0.9552     1.0000     0.0448     1.0176     0.9626     0.0551
 53 H      0.9119     1.0000     0.0881     0.9820     0.9268     0.0551
 54 H      0.9219     1.0000     0.0781     0.9860     0.9348     0.0512
 55 H      0.9086     1.0000     0.0914     0.9892     0.9416     0.0476
 56 H      0.9136     1.0000     0.0864     0.9901     0.9395     0.0506
 57 H      0.9172     1.0000     0.0828     0.9846     0.9320     0.0526
 58 H      0.9082     1.0000     0.0918     0.9837     0.9319     0.0518
 59 H      0.9251     1.0000     0.0749     0.9917     0.9399     0.0518
 60 C      6.1345     6.0000    -0.1345     4.0073     3.6903     0.3171
 61 C      6.2280     6.0000    -0.2280     4.0272     3.6977     0.3295
 62 C      6.1416     6.0000    -0.1416     3.9539     3.6327     0.3213
 63 C      6.1456     6.0000    -0.1456     3.9635     3.6383     0.3253
 64 C      6.1841     6.0000    -0.1841     4.0207     3.6996     0.3211
 65 H      0.9098     1.0000     0.0902     0.9873     0.9390     0.0483
 66 H      0.9074     1.0000     0.0926     0.9833     0.9327     0.0507
 67 H      0.9026     1.0000     0.0974     0.9814     0.9315     0.0498
 68 H      0.9131     1.0000     0.0869     0.9857     0.9332     0.0525
 69 H      0.9074     1.0000     0.0926     0.9807     0.9303     0.0504
 70 H      0.9271     1.0000     0.0729     0.9870     0.9330     0.0540
 71 H      0.9184     1.0000     0.0816     0.9803     0.9262     0.0541
 72 H      0.9614     1.0000     0.0386     1.0091     0.9519     0.0572
 73 H      0.9055     1.0000     0.0945     0.9808     0.9298     0.0511
 74 H      0.9127     1.0000     0.0873     0.9828     0.9309     0.0519
 75 C      6.1793     6.0000    -0.1793     4.0227     3.7041     0.3187
 76 C      6.1753     6.0000    -0.1753     4.0054     3.6818     0.3236
 77 C      6.1248     6.0000    -0.1248     3.9338     3.6120     0.3219
 78 C      6.1808     6.0000    -0.1808     4.0086     3.6853     0.3233
 79 C      6.1664     6.0000    -0.1664     4.0064     3.6891     0.3174
 80 H      0.8998     1.0000     0.1002     0.9849     0.9370     0.0479
 81 H      0.9271     1.0000     0.0729     0.9839     0.9267     0.0572
 82 H      0.9074     1.0000     0.0926     0.9782     0.9254     0.0528
 83 H      0.9109     1.0000     0.0891     0.9832     0.9325     0.0507
 84 H      0.9536     1.0000     0.0464     0.9998     0.9428     0.0570
 85 H      0.9133     1.0000     0.0867     0.9825     0.9329     0.0496
 86 H      0.9189     1.0000     0.0811     0.9821     0.9318     0.0503
 87 H      0.9140     1.0000     0.0860     0.9839     0.9307     0.0532
 88 H      0.9065     1.0000     0.0935     0.9809     0.9299     0.0510
 89 H      0.9151     1.0000     0.0849     0.9900     0.9394     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9231 B(  0-C ,  4-C ) :   0.9069 B(  0-C ,  5-H ) :   0.9532 
B(  0-C ,  6-H ) :   0.9548 B(  1-C ,  2-C ) :   0.8877 B(  1-C ,  7-H ) :   0.9492 
B(  1-C ,  8-H ) :   0.9484 B(  2-C ,  3-C ) :   0.9006 B(  2-C ,  9-H ) :   0.9509 
B(  2-C , 10-H ) :   0.9469 B(  3-C ,  4-C ) :   0.9151 B(  3-C , 11-H ) :   0.9486 
B(  3-C , 12-H ) :   0.9416 B(  4-C , 13-H ) :   0.9453 B(  4-C , 14-H ) :   0.9583 
B( 15-C , 16-C ) :   0.9200 B( 15-C , 19-C ) :   0.9198 B( 15-C , 20-H ) :   0.9505 
B( 15-C , 21-H ) :   0.9511 B( 16-C , 17-C ) :   0.9047 B( 16-C , 22-H ) :   0.9518 
B( 16-C , 23-H ) :   0.9473 B( 17-C , 18-C ) :   0.8852 B( 17-C , 24-H ) :   0.9393 
B( 17-C , 25-H ) :   0.9628 B( 18-C , 19-C ) :   0.9013 B( 18-C , 26-H ) :   0.9412 
B( 18-C , 27-H ) :   0.9478 B( 19-C , 28-H ) :   0.9449 B( 19-C , 29-H ) :   0.9545 
B( 30-C , 31-C ) :   0.9026 B( 30-C , 34-C ) :   0.8887 B( 30-C , 35-H ) :   0.9507 
B( 30-C , 36-H ) :   0.9607 B( 31-C , 32-C ) :   0.9165 B( 31-C , 37-H ) :   0.9574 
B( 31-C , 38-H ) :   0.9549 B( 32-C , 33-C ) :   0.8916 B( 32-C , 39-H ) :   0.9529 
B( 32-C , 40-H ) :   0.9529 B( 33-C , 34-C ) :   0.9155 B( 33-C , 41-H ) :   0.9495 
B( 33-C , 42-H ) :   0.9572 B( 34-C , 43-H ) :   0.9513 B( 34-C , 44-H ) :   0.9481 
B( 45-C , 46-C ) :   0.8878 B( 45-C , 49-C ) :   0.9000 B( 45-C , 50-H ) :   0.9490 
B( 45-C , 51-H ) :   0.9536 B( 46-C , 47-C ) :   0.8964 B( 46-C , 52-H ) :   0.9574 
B( 46-C , 53-H ) :   0.9487 B( 47-C , 48-C ) :   0.9186 B( 47-C , 54-H ) :   0.9550 
B( 47-C , 55-H ) :   0.9599 B( 48-C , 49-C ) :   0.9334 B( 48-C , 56-H ) :   0.9488 
B( 48-C , 57-H ) :   0.9499 B( 49-C , 58-H ) :   0.9397 B( 49-C , 59-H ) :   0.9535 
B( 60-C , 61-C ) :   0.9092 B( 60-C , 64-C ) :   0.9164 B( 60-C , 65-H ) :   0.9521 
B( 60-C , 66-H ) :   0.9484 B( 61-C , 62-C ) :   0.8958 B( 61-C , 67-H ) :   0.9516 
B( 61-C , 68-H ) :   0.9523 B( 62-C , 63-C ) :   0.8800 B( 62-C , 69-H ) :   0.9528 
B( 62-C , 70-H ) :   0.9599 B( 63-C , 64-C ) :   0.9031 B( 63-C , 71-H ) :   0.9529 
B( 63-C , 72-H ) :   0.9557 B( 64-C , 73-H ) :   0.9509 B( 64-C , 74-H ) :   0.9551 
B( 75-C , 76-C ) :   0.9189 B( 75-C , 79-C ) :   0.9126 B( 75-C , 80-H ) :   0.9489 
B( 75-C , 81-H ) :   0.9509 B( 76-C , 77-C ) :   0.8791 B( 76-C , 82-H ) :   0.9502 
B( 76-C , 83-H ) :   0.9474 B( 77-C , 78-C ) :   0.8887 B( 77-C , 84-H ) :   0.9515 
B( 77-C , 85-H ) :   0.9554 B( 78-C , 79-C ) :   0.9113 B( 78-C , 86-H ) :   0.9606 
B( 78-C , 87-H ) :   0.9477 B( 79-C , 88-H ) :   0.9462 B( 79-C , 89-H ) :   0.9499 



                *******************************************
                * 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 :   -0.237467
   1 C :   -0.188500
   2 C :   -0.244768
   3 C :   -0.223359
   4 C :   -0.213770
   5 H :    0.118267
   6 H :    0.107405
   7 H :    0.111060
   8 H :    0.113057
   9 H :    0.101252
  10 H :    0.107270
  11 H :    0.090499
  12 H :    0.124904
  13 H :    0.118736
  14 H :    0.107951
  15 C :   -0.190762
  16 C :   -0.242348
  17 C :   -0.245647
  18 C :   -0.228908
  19 C :   -0.251092
  20 H :    0.122307
  21 H :    0.112493
  22 H :    0.107996
  23 H :    0.126388
  24 H :    0.110253
  25 H :    0.110907
  26 H :    0.116820
  27 H :    0.119310
  28 H :    0.102616
  29 H :    0.130927
  30 C :   -0.234876
  31 C :   -0.212281
  32 C :   -0.235120
  33 C :   -0.225947
  34 C :   -0.198832
  35 H :    0.119239
  36 H :    0.110324
  37 H :    0.108551
  38 H :    0.113302
  39 H :    0.107721
  40 H :    0.116328
  41 H :    0.088252
  42 H :    0.115687
  43 H :    0.102897
  44 H :    0.114661
  45 C :   -0.273632
  46 C :   -0.213959
  47 C :   -0.205513
  48 C :   -0.214736
  49 C :   -0.164250
  50 H :    0.115874
  51 H :    0.109084
  52 H :    0.081069
  53 H :    0.113323
  54 H :    0.105601
  55 H :    0.116663
  56 H :    0.109437
  57 H :    0.106482
  58 H :    0.113797
  59 H :    0.102153
  60 C :   -0.190047
  61 C :   -0.270886
  62 C :   -0.198003
  63 C :   -0.204853
  64 C :   -0.229516
  65 H :    0.115225
  66 H :    0.114515
  67 H :    0.120642
  68 H :    0.112394
  69 H :    0.115411
  70 H :    0.104862
  71 H :    0.106585
  72 H :    0.078279
  73 H :    0.115993
  74 H :    0.113524
  75 C :   -0.223861
  76 C :   -0.224397
  77 C :   -0.189348
  78 C :   -0.224397
  79 C :   -0.216849
  80 H :    0.120557
  81 H :    0.100645
  82 H :    0.118990
  83 H :    0.110850
  84 H :    0.084153
  85 H :    0.112257
  86 H :    0.108223
  87 H :    0.107288
  88 H :    0.116772
  89 H :    0.109895
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260111
   1 C :   -0.277057
   2 C :   -0.249150
   3 C :   -0.268737
   4 C :   -0.248106
   5 H :    0.121260
   6 H :    0.131614
   7 H :    0.139390
   8 H :    0.138186
   9 H :    0.122683
  10 H :    0.130946
  11 H :    0.144270
  12 H :    0.130440
  13 H :    0.131837
  14 H :    0.125916
  15 C :   -0.278146
  16 C :   -0.252639
  17 C :   -0.265301
  18 C :   -0.245926
  19 C :   -0.283622
  20 H :    0.140931
  21 H :    0.129569
  22 H :    0.137751
  23 H :    0.121047
  24 H :    0.125698
  25 H :    0.128609
  26 H :    0.136456
  27 H :    0.127322
  28 H :    0.136779
  29 H :    0.138158
  30 C :   -0.235595
  31 C :   -0.261334
  32 C :   -0.276571
  33 C :   -0.286648
  34 C :   -0.246221
  35 H :    0.118055
  36 H :    0.133160
  37 H :    0.128535
  38 H :    0.123140
  39 H :    0.139711
  40 H :    0.138857
  41 H :    0.140696
  42 H :    0.134937
  43 H :    0.138849
  44 H :    0.123436
  45 C :   -0.266028
  46 C :   -0.274977
  47 C :   -0.257734
  48 C :   -0.254880
  49 C :   -0.275535
  50 H :    0.127475
  51 H :    0.132313
  52 H :    0.127361
  53 H :    0.143209
  54 H :    0.127329
  55 H :    0.120918
  56 H :    0.132283
  57 H :    0.139204
  58 H :    0.138398
  59 H :    0.138388
  60 C :   -0.238757
  61 C :   -0.243932
  62 C :   -0.266893
  63 C :   -0.276363
  64 C :   -0.268204
  65 H :    0.116679
  66 H :    0.130870
  67 H :    0.120994
  68 H :    0.125655
  69 H :    0.126840
  70 H :    0.133107
  71 H :    0.134055
  72 H :    0.134824
  73 H :    0.133671
  74 H :    0.130319
  75 C :   -0.263431
  76 C :   -0.267981
  77 C :   -0.262812
  78 C :   -0.260441
  79 C :   -0.264986
  80 H :    0.123355
  81 H :    0.148169
  82 H :    0.136341
  83 H :    0.129288
  84 H :    0.127061
  85 H :    0.120178
  86 H :    0.116503
  87 H :    0.138453
  88 H :    0.133182
  89 H :    0.133455

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775534  s :     2.775534
      pz      :     0.989129  p :     3.031487
      px      :     1.027945
      py      :     1.014414
      dz2     :     0.072360  d :     0.407897
      dxz     :     0.048624
      dyz     :     0.111072
      dx2y2   :     0.084523
      dxy     :     0.091318
      f0      :     0.005481  f :     0.045193
      f+1     :     0.005747
      f-1     :     0.006912
      f+2     :     0.006437
      f-2     :     0.006939
      f+3     :     0.007765
      f-3     :     0.005912
  1 C s       :     2.778889  s :     2.778889
      pz      :     1.004005  p :     3.029983
      px      :     1.006464
      py      :     1.019513
      dz2     :     0.074983  d :     0.420555
      dxz     :     0.070095
      dyz     :     0.097963
      dx2y2   :     0.077322
      dxy     :     0.100193
      f0      :     0.006552  f :     0.047630
      f+1     :     0.005721
      f-1     :     0.006831
      f+2     :     0.009162
      f-2     :     0.005340
      f+3     :     0.006588
      f-3     :     0.007435
  2 C s       :     2.808360  s :     2.808360
      pz      :     0.996003  p :     3.023107
      px      :     1.032972
      py      :     0.994132
      dz2     :     0.082148  d :     0.377802
      dxz     :     0.066981
      dyz     :     0.091653
      dx2y2   :     0.058715
      dxy     :     0.078305
      f0      :     0.008265  f :     0.039881
      f+1     :     0.004299
      f-1     :     0.005904
      f+2     :     0.005699
      f-2     :     0.006981
      f+3     :     0.003951
      f-3     :     0.004781
  3 C s       :     2.799800  s :     2.799800
      pz      :     1.010585  p :     3.033154
      px      :     1.021387
      py      :     1.001181
      dz2     :     0.065154  d :     0.393177
      dxz     :     0.083442
      dyz     :     0.095619
      dx2y2   :     0.092549
      dxy     :     0.056412
      f0      :     0.004786  f :     0.042607
      f+1     :     0.003901
      f-1     :     0.010620
      f+2     :     0.006127
      f-2     :     0.005883
      f+3     :     0.007765
      f-3     :     0.003524
  4 C s       :     2.794195  s :     2.794195
      pz      :     0.989006  p :     3.025315
      px      :     1.024384
      py      :     1.011925
      dz2     :     0.079307  d :     0.386154
      dxz     :     0.076124
      dyz     :     0.094913
      dx2y2   :     0.044314
      dxy     :     0.091497
      f0      :     0.008174  f :     0.042443
      f+1     :     0.003186
      f-1     :     0.007819
      f+2     :     0.007139
      f-2     :     0.007042
      f+3     :     0.003334
      f-3     :     0.005747
  5 H s       :     0.805825  s :     0.805825
      pz      :     0.017910  p :     0.072915
      px      :     0.036789
      py      :     0.018216
  6 H s       :     0.800166  s :     0.800166
      pz      :     0.027522  p :     0.068219
      px      :     0.020771
      py      :     0.019927
  7 H s       :     0.795226  s :     0.795226
      pz      :     0.025673  p :     0.065384
      px      :     0.023306
      py      :     0.016405
  8 H s       :     0.800002  s :     0.800002
      pz      :     0.013679  p :     0.061812
      px      :     0.030947
      py      :     0.017185
  9 H s       :     0.808257  s :     0.808257
      pz      :     0.015889  p :     0.069060
      px      :     0.033493
      py      :     0.019679
 10 H s       :     0.805549  s :     0.805549
      pz      :     0.017647  p :     0.063505
      px      :     0.020487
      py      :     0.025370
 11 H s       :     0.795794  s :     0.795794
      pz      :     0.014046  p :     0.059936
      px      :     0.033126
      py      :     0.012764
 12 H s       :     0.802904  s :     0.802904
      pz      :     0.028387  p :     0.066655
      px      :     0.024127
      py      :     0.014142
 13 H s       :     0.804366  s :     0.804366
      pz      :     0.016490  p :     0.063798
      px      :     0.026916
      py      :     0.020392
 14 H s       :     0.803119  s :     0.803119
      pz      :     0.022115  p :     0.070964
      px      :     0.026233
      py      :     0.022616
 15 C s       :     2.765600  s :     2.765600
      pz      :     0.994367  p :     3.027065
      px      :     1.027833
      py      :     1.004865
      dz2     :     0.095553  d :     0.436637
      dxz     :     0.104461
      dyz     :     0.065224
      dx2y2   :     0.113791
      dxy     :     0.057608
      f0      :     0.007642  f :     0.048845
      f+1     :     0.006167
      f-1     :     0.009545
      f+2     :     0.005923
      f-2     :     0.006402
      f+3     :     0.007901
      f-3     :     0.005266
 16 C s       :     2.792480  s :     2.792480
      pz      :     0.996830  p :     3.024146
      px      :     1.021191
      py      :     1.006125
      dz2     :     0.083749  d :     0.393471
      dxz     :     0.067620
      dyz     :     0.103090
      dx2y2   :     0.083433
      dxy     :     0.055580
      f0      :     0.007237  f :     0.042541
      f+1     :     0.006933
      f-1     :     0.007042
      f+2     :     0.004229
      f-2     :     0.006359
      f+3     :     0.006733
      f-3     :     0.004008
 17 C s       :     2.794221  s :     2.794221
      pz      :     1.013151  p :     3.032881
      px      :     1.019751
      py      :     0.999979
      dz2     :     0.077223  d :     0.395352
      dxz     :     0.080805
      dyz     :     0.070959
      dx2y2   :     0.069735
      dxy     :     0.096631
      f0      :     0.004821  f :     0.042848
      f+1     :     0.006963
      f-1     :     0.005747
      f+2     :     0.009311
      f-2     :     0.004284
      f+3     :     0.004476
      f-3     :     0.007245
 18 C s       :     2.790789  s :     2.790789
      pz      :     1.004213  p :     3.025307
      px      :     1.018629
      py      :     1.002465
      dz2     :     0.079635  d :     0.387340
      dxz     :     0.074488
      dyz     :     0.088370
      dx2y2   :     0.073811
      dxy     :     0.071036
      f0      :     0.008900  f :     0.042491
      f+1     :     0.004079
      f-1     :     0.005529
      f+2     :     0.006092
      f-2     :     0.007692
      f+3     :     0.006172
      f-3     :     0.004025
 19 C s       :     2.771481  s :     2.771481
      pz      :     0.992381  p :     3.032587
      px      :     1.034383
      py      :     1.005822
      dz2     :     0.103968  d :     0.431397
      dxz     :     0.047468
      dyz     :     0.086478
      dx2y2   :     0.097414
      dxy     :     0.096069
      f0      :     0.004852  f :     0.048157
      f+1     :     0.004242
      f-1     :     0.008009
      f+2     :     0.006422
      f-2     :     0.009376
      f+3     :     0.006532
      f-3     :     0.008725
 20 H s       :     0.798859  s :     0.798859
      pz      :     0.013139  p :     0.060211
      px      :     0.013889
      py      :     0.033183
 21 H s       :     0.799034  s :     0.799034
      pz      :     0.022306  p :     0.071397
      px      :     0.032103
      py      :     0.016988
 22 H s       :     0.802402  s :     0.802402
      pz      :     0.012907  p :     0.059847
      px      :     0.034071
      py      :     0.012869
 23 H s       :     0.808762  s :     0.808762
      pz      :     0.025184  p :     0.070191
      px      :     0.021153
      py      :     0.023854
 24 H s       :     0.810908  s :     0.810908
      pz      :     0.014651  p :     0.063394
      px      :     0.027827
      py      :     0.020916
 25 H s       :     0.803973  s :     0.803973
      pz      :     0.028859  p :     0.067418
      px      :     0.023583
      py      :     0.014977
 26 H s       :     0.797336  s :     0.797336
      pz      :     0.018264  p :     0.066208
      px      :     0.019487
      py      :     0.028457
 27 H s       :     0.803610  s :     0.803610
      pz      :     0.018114  p :     0.069068
      px      :     0.034625
      py      :     0.016329
 28 H s       :     0.803400  s :     0.803400
      pz      :     0.033065  p :     0.059821
      px      :     0.012391
      py      :     0.014365
 29 H s       :     0.793139  s :     0.793139
      pz      :     0.016724  p :     0.068703
      px      :     0.031943
      py      :     0.020036
 30 C s       :     2.800157  s :     2.800157
      pz      :     1.014590  p :     3.017847
      px      :     1.006652
      py      :     0.996605
      dz2     :     0.096058  d :     0.376964
      dxz     :     0.050884
      dyz     :     0.074205
      dx2y2   :     0.076045
      dxy     :     0.079772
      f0      :     0.003967  f :     0.040627
      f+1     :     0.005257
      f-1     :     0.007132
      f+2     :     0.006556
      f-2     :     0.006573
      f+3     :     0.004329
      f-3     :     0.006814
 31 C s       :     2.768678  s :     2.768678
      pz      :     1.016396  p :     3.034761
      px      :     1.014806
      py      :     1.003558
      dz2     :     0.071108  d :     0.411298
      dxz     :     0.083690
      dyz     :     0.093564
      dx2y2   :     0.112190
      dxy     :     0.050747
      f0      :     0.008784  f :     0.046596
      f+1     :     0.005150
      f-1     :     0.005016
      f+2     :     0.007069
      f-2     :     0.007658
      f+3     :     0.006795
      f-3     :     0.006123
 32 C s       :     2.780032  s :     2.780032
      pz      :     1.002476  p :     3.007532
      px      :     1.010034
      py      :     0.995021
      dz2     :     0.104467  d :     0.440231
      dxz     :     0.077167
      dyz     :     0.063772
      dx2y2   :     0.083845
      dxy     :     0.110980
      f0      :     0.005876  f :     0.048775
      f+1     :     0.008006
      f-1     :     0.005432
      f+2     :     0.006729
      f-2     :     0.007314
      f+3     :     0.007444
      f-3     :     0.007975
 33 C s       :     2.761529  s :     2.761529
      pz      :     1.006359  p :     3.030451
      px      :     1.012644
      py      :     1.011448
      dz2     :     0.098463  d :     0.443630
      dxz     :     0.049744
      dyz     :     0.102972
      dx2y2   :     0.109000
      dxy     :     0.083451
      f0      :     0.005829  f :     0.051037
      f+1     :     0.005754
      f-1     :     0.008533
      f+2     :     0.006331
      f-2     :     0.008202
      f+3     :     0.007167
      f-3     :     0.009221
 34 C s       :     2.774443  s :     2.774443
      pz      :     1.015112  p :     3.030411
      px      :     1.004355
      py      :     1.010943
      dz2     :     0.067475  d :     0.396291
      dxz     :     0.094279
      dyz     :     0.084584
      dx2y2   :     0.053962
      dxy     :     0.095992
      f0      :     0.007653  f :     0.045076
      f+1     :     0.005088
      f-1     :     0.005881
      f+2     :     0.007582
      f-2     :     0.006601
      f+3     :     0.005960
      f-3     :     0.006310
 35 H s       :     0.811864  s :     0.811864
      pz      :     0.036759  p :     0.070081
      px      :     0.017115
      py      :     0.016207
 36 H s       :     0.803083  s :     0.803083
      pz      :     0.013681  p :     0.063757
      px      :     0.033241
      py      :     0.016835
 37 H s       :     0.802377  s :     0.802377
      pz      :     0.019242  p :     0.069088
      px      :     0.033733
      py      :     0.016113
 38 H s       :     0.804112  s :     0.804112
      pz      :     0.022330  p :     0.072748
      px      :     0.016962
      py      :     0.033456
 39 H s       :     0.800800  s :     0.800800
      pz      :     0.030953  p :     0.059490
      px      :     0.015632
      py      :     0.012905
 40 H s       :     0.803452  s :     0.803452
      pz      :     0.012515  p :     0.057692
      px      :     0.019035
      py      :     0.026141
 41 H s       :     0.795809  s :     0.795809
      pz      :     0.031631  p :     0.063494
      px      :     0.014142
      py      :     0.017722
 42 H s       :     0.797549  s :     0.797549
      pz      :     0.016065  p :     0.067514
      px      :     0.034659
      py      :     0.016790
 43 H s       :     0.793358  s :     0.793358
      pz      :     0.017675  p :     0.067793
      px      :     0.024337
      py      :     0.025782
 44 H s       :     0.802561  s :     0.802561
      pz      :     0.026724  p :     0.074002
      px      :     0.027802
      py      :     0.019477
 45 C s       :     2.787202  s :     2.787202
      pz      :     1.009125  p :     3.021350
      px      :     0.994614
      py      :     1.017611
      dz2     :     0.080109  d :     0.411545
      dxz     :     0.070206
      dyz     :     0.100476
      dx2y2   :     0.085357
      dxy     :     0.075397
      f0      :     0.006703  f :     0.045931
      f+1     :     0.007141
      f-1     :     0.006175
      f+2     :     0.006192
      f-2     :     0.006407
      f+3     :     0.005516
      f-3     :     0.007797
 46 C s       :     2.777854  s :     2.777854
      pz      :     1.011730  p :     3.027705
      px      :     1.011131
      py      :     1.004844
      dz2     :     0.082173  d :     0.422337
      dxz     :     0.116642
      dyz     :     0.045153
      dx2y2   :     0.108143
      dxy     :     0.070226
      f0      :     0.005735  f :     0.047081
      f+1     :     0.007353
      f-1     :     0.005754
      f+2     :     0.006921
      f-2     :     0.007245
      f+3     :     0.005190
      f-3     :     0.008882
 47 C s       :     2.761472  s :     2.761472
      pz      :     1.007539  p :     3.033621
      px      :     1.007505
      py      :     1.018577
      dz2     :     0.093276  d :     0.415089
      dxz     :     0.075954
      dyz     :     0.067299
      dx2y2   :     0.070010
      dxy     :     0.108550
      f0      :     0.005521  f :     0.047552
      f+1     :     0.006547
      f-1     :     0.007286
      f+2     :     0.008294
      f-2     :     0.005386
      f+3     :     0.008984
      f-3     :     0.005534
 48 C s       :     2.776385  s :     2.776385
      pz      :     1.004431  p :     3.016289
      px      :     1.009072
      py      :     1.002786
      dz2     :     0.073404  d :     0.414539
      dxz     :     0.095586
      dyz     :     0.076823
      dx2y2   :     0.068874
      dxy     :     0.099852
      f0      :     0.006429  f :     0.047668
      f+1     :     0.007963
      f-1     :     0.004926
      f+2     :     0.006612
      f-2     :     0.007279
      f+3     :     0.008289
      f-3     :     0.006169
 49 C s       :     2.769077  s :     2.769077
      pz      :     1.014000  p :     3.023423
      px      :     1.004665
      py      :     1.004758
      dz2     :     0.099776  d :     0.433759
      dxz     :     0.072385
      dyz     :     0.045414
      dx2y2   :     0.109356
      dxy     :     0.106828
      f0      :     0.007259  f :     0.049276
      f+1     :     0.005253
      f-1     :     0.003609
      f+2     :     0.007208
      f-2     :     0.008485
      f+3     :     0.008803
      f-3     :     0.008659
 50 H s       :     0.807154  s :     0.807154
      pz      :     0.025882  p :     0.065371
      px      :     0.015172
      py      :     0.024317
 51 H s       :     0.807020  s :     0.807020
      pz      :     0.015652  p :     0.060667
      px      :     0.029970
      py      :     0.015046
 52 H s       :     0.801319  s :     0.801319
      pz      :     0.030650  p :     0.071320
      px      :     0.022911
      py      :     0.017759
 53 H s       :     0.798988  s :     0.798988
      pz      :     0.012909  p :     0.057802
      px      :     0.011917
      py      :     0.032976
 54 H s       :     0.803057  s :     0.803057
      pz      :     0.032629  p :     0.069614
      px      :     0.016714
      py      :     0.020270
 55 H s       :     0.804314  s :     0.804314
      pz      :     0.018497  p :     0.074768
      px      :     0.025840
      py      :     0.030432
 56 H s       :     0.800835  s :     0.800835
      pz      :     0.016555  p :     0.066882
      px      :     0.018895
      py      :     0.031432
 57 H s       :     0.798526  s :     0.798526
      pz      :     0.024037  p :     0.062270
      px      :     0.019162
      py      :     0.019071
 58 H s       :     0.799354  s :     0.799354
      pz      :     0.015782  p :     0.062248
      px      :     0.015205
      py      :     0.031261
 59 H s       :     0.792889  s :     0.792889
      pz      :     0.036913  p :     0.068722
      px      :     0.015933
      py      :     0.015876
 60 C s       :     2.780628  s :     2.780628
      pz      :     1.016911  p :     3.033182
      px      :     0.994632
      py      :     1.021639
      dz2     :     0.085159  d :     0.382570
      dxz     :     0.083694
      dyz     :     0.059077
      dx2y2   :     0.068389
      dxy     :     0.086251
      f0      :     0.004357  f :     0.042377
      f+1     :     0.007953
      f-1     :     0.005759
      f+2     :     0.005366
      f-2     :     0.007271
      f+3     :     0.007815
      f-3     :     0.003857
 61 C s       :     2.789902  s :     2.789902
      pz      :     1.006054  p :     3.036078
      px      :     1.004220
      py      :     1.025804
      dz2     :     0.072488  d :     0.377400
      dxz     :     0.085930
      dyz     :     0.083056
      dx2y2   :     0.060328
      dxy     :     0.075599
      f0      :     0.006831  f :     0.040552
      f+1     :     0.007266
      f-1     :     0.004955
      f+2     :     0.006100
      f-2     :     0.005386
      f+3     :     0.004066
      f-3     :     0.005948
 62 C s       :     2.776700  s :     2.776700
      pz      :     1.004795  p :     3.030706
      px      :     1.009464
      py      :     1.016448
      dz2     :     0.090202  d :     0.414253
      dxz     :     0.108498
      dyz     :     0.047503
      dx2y2   :     0.100632
      dxy     :     0.067418
      f0      :     0.005761  f :     0.045234
      f+1     :     0.007686
      f-1     :     0.006349
      f+2     :     0.005060
      f-2     :     0.006483
      f+3     :     0.007265
      f-3     :     0.006630
 63 C s       :     2.781446  s :     2.781446
      pz      :     1.005314  p :     3.025492
      px      :     1.008426
      py      :     1.011751
      dz2     :     0.090375  d :     0.422289
      dxz     :     0.063185
      dyz     :     0.092296
      dx2y2   :     0.073899
      dxy     :     0.102534
      f0      :     0.005660  f :     0.047136
      f+1     :     0.005458
      f-1     :     0.008000
      f+2     :     0.008318
      f-2     :     0.005877
      f+3     :     0.008185
      f-3     :     0.005638
 64 C s       :     2.774629  s :     2.774629
      pz      :     1.005856  p :     3.030847
      px      :     1.005224
      py      :     1.019767
      dz2     :     0.083061  d :     0.416488
      dxz     :     0.100586
      dyz     :     0.090105
      dx2y2   :     0.093126
      dxy     :     0.049610
      f0      :     0.010206  f :     0.046241
      f+1     :     0.005868
      f-1     :     0.005122
      f+2     :     0.006741
      f-2     :     0.008303
      f+3     :     0.004648
      f-3     :     0.005353
 65 H s       :     0.807749  s :     0.807749
      pz      :     0.034905  p :     0.075572
      px      :     0.018841
      py      :     0.021826
 66 H s       :     0.801864  s :     0.801864
      pz      :     0.015051  p :     0.067266
      px      :     0.020285
      py      :     0.031931
 67 H s       :     0.806058  s :     0.806058
      pz      :     0.019730  p :     0.072947
      px      :     0.032805
      py      :     0.020413
 68 H s       :     0.807549  s :     0.807549
      pz      :     0.025525  p :     0.066796
      px      :     0.017287
      py      :     0.023984
 69 H s       :     0.804180  s :     0.804180
      pz      :     0.031255  p :     0.068981
      px      :     0.021234
      py      :     0.016492
 70 H s       :     0.800911  s :     0.800911
      pz      :     0.014556  p :     0.065982
      px      :     0.016049
      py      :     0.035377
 71 H s       :     0.804674  s :     0.804674
      pz      :     0.028315  p :     0.061271
      px      :     0.013299
      py      :     0.019657
 72 H s       :     0.801031  s :     0.801031
      pz      :     0.014094  p :     0.064146
      px      :     0.024976
      py      :     0.025075
 73 H s       :     0.800582  s :     0.800582
      pz      :     0.019071  p :     0.065746
      px      :     0.014773
      py      :     0.031902
 74 H s       :     0.802603  s :     0.802603
      pz      :     0.019476  p :     0.067079
      px      :     0.031290
      py      :     0.016313
 75 C s       :     2.773550  s :     2.773550
      pz      :     1.001085  p :     3.022168
      px      :     1.002825
      py      :     1.018258
      dz2     :     0.100095  d :     0.419642
      dxz     :     0.099830
      dyz     :     0.080747
      dx2y2   :     0.076892
      dxy     :     0.062078
      f0      :     0.010112  f :     0.048071
      f+1     :     0.006576
      f-1     :     0.005632
      f+2     :     0.006476
      f-2     :     0.009849
      f+3     :     0.003415
      f-3     :     0.006010
 76 C s       :     2.778441  s :     2.778441
      pz      :     1.001778  p :     3.026032
      px      :     1.002526
      py      :     1.021728
      dz2     :     0.085324  d :     0.416357
      dxz     :     0.095997
      dyz     :     0.073258
      dx2y2   :     0.082758
      dxy     :     0.079019
      f0      :     0.005889  f :     0.047152
      f+1     :     0.008992
      f-1     :     0.005723
      f+2     :     0.004983
      f-2     :     0.008419
      f+3     :     0.008377
      f-3     :     0.004770
 77 C s       :     2.775474  s :     2.775474
      pz      :     0.996778  p :     3.028966
      px      :     1.005957
      py      :     1.026231
      dz2     :     0.091698  d :     0.412398
      dxz     :     0.080139
      dyz     :     0.090031
      dx2y2   :     0.064071
      dxy     :     0.086459
      f0      :     0.008062  f :     0.045974
      f+1     :     0.010270
      f-1     :     0.004903
      f+2     :     0.006876
      f-2     :     0.004681
      f+3     :     0.004670
      f-3     :     0.006514
 78 C s       :     2.776348  s :     2.776348
      pz      :     0.999318  p :     3.023626
      px      :     0.997339
      py      :     1.026970
      dz2     :     0.086633  d :     0.413441
      dxz     :     0.113182
      dyz     :     0.055766
      dx2y2   :     0.092480
      dxy     :     0.065379
      f0      :     0.007972  f :     0.047026
      f+1     :     0.006916
      f-1     :     0.007284
      f+2     :     0.004299
      f-2     :     0.008152
      f+3     :     0.004508
      f-3     :     0.007896
 79 C s       :     2.771173  s :     2.771173
      pz      :     1.009204  p :     3.031550
      px      :     1.009075
      py      :     1.013270
      dz2     :     0.088191  d :     0.414262
      dxz     :     0.073182
      dyz     :     0.083208
      dx2y2   :     0.073598
      dxy     :     0.096083
      f0      :     0.006016  f :     0.048001
      f+1     :     0.006577
      f-1     :     0.007781
      f+2     :     0.009781
      f-2     :     0.004473
      f+3     :     0.008647
      f-3     :     0.004728
 80 H s       :     0.803961  s :     0.803961
      pz      :     0.016985  p :     0.072684
      px      :     0.018186
      py      :     0.037513
 81 H s       :     0.794694  s :     0.794694
      pz      :     0.016549  p :     0.057137
      px      :     0.024491
      py      :     0.016096
 82 H s       :     0.801521  s :     0.801521
      pz      :     0.028026  p :     0.062138
      px      :     0.015130
      py      :     0.018982
 83 H s       :     0.803466  s :     0.803466
      pz      :     0.016092  p :     0.067246
      px      :     0.018050
      py      :     0.033104
 84 H s       :     0.808514  s :     0.808514
      pz      :     0.021813  p :     0.064424
      px      :     0.016057
      py      :     0.026555
 85 H s       :     0.806019  s :     0.806019
      pz      :     0.018174  p :     0.073802
      px      :     0.032155
      py      :     0.023473
 86 H s       :     0.806926  s :     0.806926
      pz      :     0.018639  p :     0.076571
      px      :     0.017286
      py      :     0.040646
 87 H s       :     0.801035  s :     0.801035
      pz      :     0.020519  p :     0.060512
      px      :     0.023153
      py      :     0.016840
 88 H s       :     0.802125  s :     0.802125
      pz      :     0.014406  p :     0.064693
      px      :     0.020288
      py      :     0.029999
 89 H s       :     0.798927  s :     0.798927
      pz      :     0.030141  p :     0.067618
      px      :     0.015600
      py      :     0.021877


                      *****************************
                      * 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      6.2375     6.0000    -0.2375     4.0017     3.6859     0.3158
  1 C      6.1885     6.0000    -0.1885     3.9720     3.6577     0.3143
  2 C      6.2448     6.0000    -0.2448     3.9763     3.6440     0.3323
  3 C      6.2234     6.0000    -0.2234     3.9865     3.6604     0.3261
  4 C      6.2138     6.0000    -0.2138     4.0020     3.6810     0.3210
  5 H      0.8817     1.0000     0.1183     0.9780     0.9298     0.0481
  6 H      0.8926     1.0000     0.1074     0.9782     0.9273     0.0509
  7 H      0.8889     1.0000     0.1111     0.9771     0.9257     0.0514
  8 H      0.8869     1.0000     0.1131     0.9773     0.9258     0.0515
  9 H      0.8987     1.0000     0.1013     0.9902     0.9379     0.0523
 10 H      0.8927     1.0000     0.1073     0.9786     0.9251     0.0535
 11 H      0.9095     1.0000     0.0905     0.9943     0.9383     0.0561
 12 H      0.8751     1.0000     0.1249     0.9747     0.9254     0.0493
 13 H      0.8813     1.0000     0.1187     0.9751     0.9243     0.0508
 14 H      0.8920     1.0000     0.1080     0.9831     0.9337     0.0495
 15 C      6.1908     6.0000    -0.1908     4.0070     3.6920     0.3149
 16 C      6.2423     6.0000    -0.2423     3.9986     3.6702     0.3284
 17 C      6.2456     6.0000    -0.2456     3.9637     3.6324     0.3313
 18 C      6.2289     6.0000    -0.2289     3.9653     3.6343     0.3310
 19 C      6.2511     6.0000    -0.2511     4.0095     3.6854     0.3242
 20 H      0.8777     1.0000     0.1223     0.9769     0.9257     0.0513
 21 H      0.8875     1.0000     0.1125     0.9821     0.9332     0.0489
 22 H      0.8920     1.0000     0.1080     0.9836     0.9307     0.0529
 23 H      0.8736     1.0000     0.1264     0.9688     0.9199     0.0489
 24 H      0.8897     1.0000     0.1103     0.9812     0.9281     0.0531
 25 H      0.8891     1.0000     0.1109     0.9763     0.9238     0.0525
 26 H      0.8832     1.0000     0.1168     0.9751     0.9234     0.0517
 27 H      0.8807     1.0000     0.1193     0.9764     0.9274     0.0490
 28 H      0.8974     1.0000     0.1026     0.9889     0.9341     0.0548
 29 H      0.8691     1.0000     0.1309     0.9732     0.9249     0.0483
 30 C      6.2349     6.0000    -0.2349     3.9754     3.6485     0.3269
 31 C      6.2123     6.0000    -0.2123     3.9967     3.6874     0.3092
 32 C      6.2351     6.0000    -0.2351     3.9729     3.6522     0.3207
 33 C      6.2259     6.0000    -0.2259     3.9826     3.6659     0.3166
 34 C      6.1988     6.0000    -0.1988     3.9875     3.6710     0.3165
 35 H      0.8808     1.0000     0.1192     0.9810     0.9312     0.0498
 36 H      0.8897     1.0000     0.1103     0.9763     0.9237     0.0526
 37 H      0.8914     1.0000     0.1086     0.9778     0.9283     0.0495
 38 H      0.8867     1.0000     0.1133     0.9825     0.9343     0.0483
 39 H      0.8923     1.0000     0.1077     0.9709     0.9168     0.0541
 40 H      0.8837     1.0000     0.1163     0.9727     0.9190     0.0537
 41 H      0.9117     1.0000     0.0883     0.9883     0.9353     0.0530
 42 H      0.8843     1.0000     0.1157     0.9788     0.9284     0.0504
 43 H      0.8971     1.0000     0.1029     0.9879     0.9368     0.0511
 44 H      0.8853     1.0000     0.1147     0.9854     0.9372     0.0482
 45 C      6.2736     6.0000    -0.2736     3.9749     3.6497     0.3252
 46 C      6.2140     6.0000    -0.2140     3.9450     3.6233     0.3216
 47 C      6.2055     6.0000    -0.2055     4.0033     3.6939     0.3095
 48 C      6.2147     6.0000    -0.2147     4.0221     3.7094     0.3128
 49 C      6.1642     6.0000    -0.1642     3.9733     3.6630     0.3102
 50 H      0.8841     1.0000     0.1159     0.9734     0.9229     0.0505
 51 H      0.8909     1.0000     0.1091     0.9810     0.9270     0.0539
 52 H      0.9189     1.0000     0.0811     1.0108     0.9572     0.0536
 53 H      0.8867     1.0000     0.1133     0.9730     0.9190     0.0540
 54 H      0.8944     1.0000     0.1056     0.9800     0.9299     0.0500
 55 H      0.8833     1.0000     0.1167     0.9803     0.9338     0.0465
 56 H      0.8906     1.0000     0.1094     0.9826     0.9331     0.0496
 57 H      0.8935     1.0000     0.1065     0.9776     0.9259     0.0517
 58 H      0.8862     1.0000     0.1138     0.9789     0.9280     0.0508
 59 H      0.8978     1.0000     0.1022     0.9822     0.9316     0.0506
 60 C      6.1900     6.0000    -0.1900     3.9972     3.6839     0.3133
 61 C      6.2709     6.0000    -0.2709     4.0099     3.6844     0.3254
 62 C      6.1980     6.0000    -0.1980     3.9417     3.6245     0.3172
 63 C      6.2049     6.0000    -0.2049     3.9467     3.6257     0.3211
 64 C      6.2295     6.0000    -0.2295     3.9992     3.6823     0.3169
 65 H      0.8848     1.0000     0.1152     0.9814     0.9342     0.0472
 66 H      0.8855     1.0000     0.1145     0.9753     0.9256     0.0497
 67 H      0.8794     1.0000     0.1206     0.9727     0.9239     0.0488
 68 H      0.8876     1.0000     0.1124     0.9773     0.9260     0.0513
 69 H      0.8846     1.0000     0.1154     0.9726     0.9233     0.0493
 70 H      0.8951     1.0000     0.1049     0.9787     0.9261     0.0525
 71 H      0.8934     1.0000     0.1066     0.9724     0.9195     0.0529
 72 H      0.9217     1.0000     0.0783     1.0009     0.9455     0.0554
 73 H      0.8840     1.0000     0.1160     0.9740     0.9240     0.0501
 74 H      0.8865     1.0000     0.1135     0.9763     0.9257     0.0506
 75 C      6.2239     6.0000    -0.2239     3.9990     3.6848     0.3143
 76 C      6.2244     6.0000    -0.2244     3.9825     3.6631     0.3194
 77 C      6.1893     6.0000    -0.1893     3.9081     3.5900     0.3181
 78 C      6.2244     6.0000    -0.2244     3.9768     3.6580     0.3188
 79 C      6.2168     6.0000    -0.2168     3.9913     3.6780     0.3133
 80 H      0.8794     1.0000     0.1206     0.9801     0.9331     0.0470
 81 H      0.8994     1.0000     0.1006     0.9767     0.9207     0.0559
 82 H      0.8810     1.0000     0.1190     0.9723     0.9207     0.0516
 83 H      0.8891     1.0000     0.1109     0.9767     0.9270     0.0497
 84 H      0.9158     1.0000     0.0842     0.9942     0.9389     0.0553
 85 H      0.8877     1.0000     0.1123     0.9747     0.9263     0.0484
 86 H      0.8918     1.0000     0.1082     0.9795     0.9304     0.0491
 87 H      0.8927     1.0000     0.1073     0.9782     0.9260     0.0522
 88 H      0.8832     1.0000     0.1168     0.9754     0.9254     0.0500
 89 H      0.8901     1.0000     0.1099     0.9812     0.9316     0.0496

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9371 B(  0-C ,  4-C ) :   0.9052 B(  0-C ,  5-H ) :   0.9419 
B(  0-C ,  6-H ) :   0.9411 B(  1-C ,  2-C ) :   0.8954 B(  1-C ,  7-H ) :   0.9362 
B(  1-C ,  8-H ) :   0.9339 B(  2-C ,  3-C ) :   0.9048 B(  2-C ,  9-H ) :   0.9397 
B(  2-C , 10-H ) :   0.9327 B(  3-C ,  4-C ) :   0.9292 B(  3-C , 11-H ) :   0.9328 
B(  3-C , 12-H ) :   0.9315 B(  4-C , 13-H ) :   0.9336 B(  4-C , 14-H ) :   0.9457 
B( 15-C , 16-C ) :   0.9245 B( 15-C , 19-C ) :   0.9359 B( 15-C , 20-H ) :   0.9312 
B( 15-C , 21-H ) :   0.9389 B( 16-C , 17-C ) :   0.9076 B( 16-C , 22-H ) :   0.9335 
B( 16-C , 23-H ) :   0.9352 B( 17-C , 18-C ) :   0.8933 B( 17-C , 24-H ) :   0.9250 
B( 17-C , 25-H ) :   0.9473 B( 18-C , 19-C ) :   0.9051 B( 18-C , 26-H ) :   0.9276 
B( 18-C , 27-H ) :   0.9368 B( 19-C , 28-H ) :   0.9256 B( 19-C , 29-H ) :   0.9374 
B( 30-C , 31-C ) :   0.9078 B( 30-C , 34-C ) :   0.8982 B( 30-C , 35-H ) :   0.9385 
B( 30-C , 36-H ) :   0.9455 B( 31-C , 32-C ) :   0.9249 B( 31-C , 37-H ) :   0.9457 
B( 31-C , 38-H ) :   0.9426 B( 32-C , 33-C ) :   0.9037 B( 32-C , 39-H ) :   0.9369 
B( 32-C , 40-H ) :   0.9354 B( 33-C , 34-C ) :   0.9229 B( 33-C , 41-H ) :   0.9314 
B( 33-C , 42-H ) :   0.9445 B( 34-C , 43-H ) :   0.9381 B( 34-C , 44-H ) :   0.9394 
B( 45-C , 46-C ) :   0.8932 B( 45-C , 49-C ) :   0.9119 B( 45-C , 50-H ) :   0.9363 
B( 45-C , 51-H ) :   0.9337 B( 46-C , 47-C ) :   0.9133 B( 46-C , 52-H ) :   0.9485 
B( 46-C , 53-H ) :   0.9303 B( 47-C , 48-C ) :   0.9192 B( 47-C , 54-H ) :   0.9428 
B( 47-C , 55-H ) :   0.9487 B( 48-C , 49-C ) :   0.9449 B( 48-C , 56-H ) :   0.9360 
B( 48-C , 57-H ) :   0.9362 B( 49-C , 58-H ) :   0.9268 B( 49-C , 59-H ) :   0.9399 
B( 60-C , 61-C ) :   0.9128 B( 60-C , 64-C ) :   0.9275 B( 60-C , 65-H ) :   0.9443 
B( 60-C , 66-H ) :   0.9353 B( 61-C , 62-C ) :   0.9067 B( 61-C , 67-H ) :   0.9394 
B( 61-C , 68-H ) :   0.9389 B( 62-C , 63-C ) :   0.8892 B( 62-C , 69-H ) :   0.9389 
B( 62-C , 70-H ) :   0.9459 B( 63-C , 64-C ) :   0.9092 B( 63-C , 71-H ) :   0.9382 
B( 63-C , 72-H ) :   0.9421 B( 64-C , 73-H ) :   0.9376 B( 64-C , 74-H ) :   0.9422 
B( 75-C , 76-C ) :   0.9274 B( 75-C , 79-C ) :   0.9211 B( 75-C , 80-H ) :   0.9395 
B( 75-C , 81-H ) :   0.9330 B( 76-C , 77-C ) :   0.8828 B( 76-C , 82-H ) :   0.9372 
B( 76-C , 83-H ) :   0.9352 B( 77-C , 78-C ) :   0.8884 B( 77-C , 84-H ) :   0.9393 
B( 77-C , 85-H ) :   0.9443 B( 78-C , 79-C ) :   0.9184 B( 78-C , 86-H ) :   0.9500 
B( 78-C , 87-H ) :   0.9330 B( 79-C , 88-H ) :   0.9345 B( 79-C , 89-H ) :   0.9374 



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

Total time                : 1789.650 sec
Integral trafo            :   18.598 sec (  1.0%)
FC preparation            :   42.273 sec (  2.4%)
I/O of integrals          :    0.630 sec (  0.0%)
K(i,j) Operators          :  102.069 sec (  5.7%)
T(i,j) pair energies      :    9.401 sec (  0.5%)
V-calculation             :    0.132 sec (  0.0%)
V**(-1/2)                 :    0.920 sec (  0.1%)
Gamma(ia|P)               :   93.441 sec (  5.2%)
Gamma-Trafo               :    6.711 sec (  0.4%)
D(virtual)                :    2.820 sec (  0.2%)
D(internal)               :  235.422 sec ( 13.2%)
W(virtual)                :    5.623 sec (  0.3%)
W(internal)               :  517.134 sec ( 28.9%)
L(virtual)                :   94.279 sec (  5.3%)
L(internal)               :    3.350 sec (  0.2%)
G(D)                      :   23.334 sec (  1.3%)
G(Z)                      :   24.252 sec (  1.4%)
Z-Vector Solution         :   58.850 sec (  3.3%)
3-Index Derivative        :  126.355 sec (  7.1%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   25.025 sec (  1.4%)
Separable Gradient (COSX) :  187.840 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.277069341 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.04425528   0.03645683   0.02148358
  1:  -0.00784557  -0.03637111   0.01259365
  2:   0.04057429   0.01009143   0.01783051
  3:  -0.04610668  -0.03139689  -0.02077876
  4:   0.01081685  -0.02173458  -0.03168924
  5:   0.03069275   0.00083915   0.00312540
  6:  -0.00394747  -0.00168040  -0.01374828
  7:   0.01250913   0.00970208  -0.01234098
  8:  -0.01490577   0.00061376   0.00096774
  9:  -0.00695988   0.00810417   0.00074323
 10:  -0.00813950   0.01054907   0.00187498
 11:   0.02839224   0.00727076   0.00068942
 12:  -0.00150075  -0.00326347   0.00047806
 13:   0.00317737  -0.00844357   0.01343047
 14:   0.00820223   0.01971392   0.00558743
 15:  -0.01672249   0.03329580  -0.03143241
 16:  -0.02539105  -0.03126340   0.00416882
 17:   0.02193949   0.00829988  -0.00499443
 18:  -0.04297082   0.00684966   0.00692826
 19:   0.02978700  -0.04172433   0.00933057
 20:  -0.00414908  -0.01734647   0.00298421
 21:  -0.02276502  -0.00160775   0.01845451
 22:   0.02219453   0.00941806   0.00903559
 23:   0.00758789   0.00877846  -0.00632904
 24:   0.01107115   0.00647354   0.01411273
 25:  -0.00824164   0.00701913  -0.00853353
 26:   0.01397522   0.00255025   0.00810084
 27:   0.00604679  -0.00626539  -0.00044677
 28:  -0.00750128   0.01212898  -0.02194258
 29:   0.01383317   0.00250416   0.00092015
 30:  -0.00948647  -0.00089897  -0.02678475
 31:   0.01723940  -0.03191194   0.00171301
 32:  -0.00508540   0.04393371  -0.04677220
 33:   0.01157513   0.00042980  -0.02356478
 34:  -0.05325917   0.03329078   0.01429541
 35:   0.00968651   0.00545506   0.00942431
 36:   0.01524808  -0.00966774   0.00350739
 37:  -0.01188826   0.00055798  -0.01234404
 38:   0.00166658   0.02368483   0.02119565
 39:   0.00099007   0.00161879   0.02000098
 40:  -0.01130291  -0.02520187   0.00459281
 41:  -0.00420761   0.00416330   0.01235755
 42:   0.00910582  -0.00725379   0.00908984
 43:   0.01023928  -0.01174171  -0.00564242
 44:   0.01821747  -0.02303862   0.02090256
 45:   0.00992638  -0.00053393  -0.02964451
 46:   0.01464326  -0.05210283   0.02827341
 47:   0.02133124   0.04206303   0.00436016
 48:  -0.00301755  -0.02227398  -0.00477133
 49:   0.02560076   0.00229314   0.01477144
 50:  -0.00895531   0.00247776   0.00082386
 51:  -0.01966965   0.00060530   0.00984856
 52:  -0.00089733   0.00154762  -0.02000374
 53:   0.00092751   0.02515771  -0.01096470
 54:  -0.00332451   0.01027954  -0.01754837
 55:  -0.02243817  -0.03505466   0.00599714
 56:  -0.01210084   0.00027157  -0.00141678
 57:   0.00396470   0.01458434  -0.00242423
 58:  -0.00477249  -0.00868820   0.00611201
 59:  -0.00202646   0.01929230   0.01578201
 60:   0.03926205  -0.00010968   0.05966155
 61:  -0.03747185   0.00487299   0.00235743
 62:  -0.00580406   0.02340413  -0.00754333
 63:  -0.00155930  -0.00654347   0.01926683
 64:  -0.01296512   0.00262741  -0.00164227
 65:  -0.01430825   0.01502438  -0.03509989
 66:  -0.00438074  -0.00830954  -0.00313418
 67:   0.01551548  -0.02797357   0.00506457
 68:  -0.00996832   0.01224175   0.00415206
 69:   0.01565535  -0.00678696   0.00497069
 70:   0.00479188   0.00035812  -0.00929691
 71:   0.00837139   0.00955470  -0.01056380
 72:   0.00387295  -0.01084346  -0.01432244
 73:   0.00513246  -0.00617862  -0.00868096
 74:  -0.00582857  -0.00111387  -0.00514383
 75:  -0.03377910   0.05673493   0.04274807
 76:   0.02195442   0.01643625   0.01243305
 77:  -0.01689054   0.01930674  -0.00127649
 78:   0.02261212  -0.03282326   0.00907665
 79:   0.02258467  -0.00562615  -0.00053648
 80:  -0.01230980  -0.02564974  -0.01307646
 81:   0.01077162  -0.02502060  -0.01852331
 82:   0.00156947  -0.01215304  -0.01364851
 83:  -0.00365272  -0.00826667   0.00410441
 84:  -0.01225183   0.00078399  -0.00593211
 85:   0.02175225  -0.02800158   0.00229858
 86:   0.00956293   0.03403269  -0.01384311
 87:  -0.01773851   0.01631521   0.00110874
 88:  -0.00763163  -0.00789573   0.00560196
 89:  -0.00415916  -0.00175209  -0.01174043

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.295192
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.277069340537
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.889007, 42.008834 27.780506)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12671       0.03616      -0.02143
Nuclear contribution   :     -0.21690      -0.07230       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.09020      -0.03614       0.02677
                        -----------------------------------------
Magnitude (a.u.)       :      0.10079
Magnitude (Debye)      :      0.25618



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003181     0.002461     0.002098 
Rotational constants in MHz :    95.369431    73.786060    62.895919 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.073351     0.068804    -0.006610 
x,y,z [Debye]:     0.186443     0.174887    -0.016802 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.889007, 42.008834 27.780506)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12649       0.03402      -0.02143
Nuclear contribution   :     -0.21690      -0.07230       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.09041      -0.03828       0.02677
                        -----------------------------------------
Magnitude (a.u.)       :      0.10177
Magnitude (Debye)      :      0.25867



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003181     0.002461     0.002098 
Rotational constants in MHz :    95.369431    73.786060    62.895919 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.074056     0.069637    -0.004755 
x,y,z [Debye]:     0.188235     0.177004    -0.012086 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.889007, 42.008834 27.780506)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.13986       0.01783      -0.02878
Nuclear contribution   :     -0.21690      -0.07230       0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.07704      -0.05447       0.01942
                        -----------------------------------------
Magnitude (a.u.)       :      0.09633
Magnitude (Debye)      :      0.24486



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003181     0.002461     0.002098 
Rotational constants in MHz :    95.369431    73.786060    62.895919 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.069968     0.064149     0.016416 
x,y,z [Debye]:     0.177844     0.163053     0.041726 

 

Timings for individual modules:

Sum of individual times         ...     2050.839 sec (=  34.181 min)
GTO integral calculation        ...        5.644 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      251.924 sec (=   4.199 min)  12.3 %
MP2 module                      ...     1793.271 sec (=  29.888 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 17 seconds 291 msec
