
                                 *****************
                                 * 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  15.72  18.28  20.9  #1
| 14>   C  15.1  19.58  20.37  #2
| 15>   C  13.56  19.53  20.58  #3
| 16>   C  13.19  18.05  20.89  #4
| 17>   C  14.59  17.3  21.19  #5
| 18>   H  16.28  18.49  21.72  #6
| 19>   H  16.59  17.84  20.27  #7
| 20>   H  15.38  19.72  19.34  #8
| 21>   H  15.49  20.43  20.93  #9
| 22>   H  13.01  19.85  19.69  #10
| 23>   H  13.22  19.98  21.47  #11
| 24>   H  12.67  17.53  20.07  #12
| 25>   H  12.61  18.07  21.79  #13
| 26>   H  14.57  16.27  20.63  #14
| 27>   H  14.51  17.14  22.24  #15
| 28>   C  20.15  22.45  23.22  #16
| 29>   C  19.73  21.92  21.9  #17
| 30>   C  18.79  20.72  22.16  #18
| 31>   C  19.16  20.17  23.57  #19
| 32>   C  20.07  21.24  24.18  #20
| 33>   H  19.5  23.23  23.57  #21
| 34>   H  21.14  22.77  23.13  #22
| 35>   H  20.56  21.51  21.35  #23
| 36>   H  19.22  22.64  21.25  #24
| 37>   H  18.81  19.95  21.35  #25
| 38>   H  17.76  21.1  22.15  #26
| 39>   H  19.72  19.27  23.53  #27
| 40>   H  18.24  20  24.16  #28
| 41>   H  21.03  20.69  24.33  #29
| 42>   H  19.89  21.48  25.15  #30
| 43>   C  17.22  17.26  24.24  #31
| 44>   C  16.67  15.84  23.84  #32
| 45>   C  15.35  15.68  24.55  #33
| 46>   C  14.98  17.08  25.15  #34
| 47>   C  16.16  18.04  24.97  #35
| 48>   H  17.61  17.73  23.34  #36
| 49>   H  18.09  17.07  24.93  #37
| 50>   H  17.45  15.11  24.14  #38
| 51>   H  16.55  15.73  22.75  #39
| 52>   H  15.47  14.86  25.32  #40
| 53>   H  14.61  15.27  23.9  #41
| 54>   H  14.85  16.93  26.22  #42
| 55>   H  14.14  17.61  24.74  #43
| 56>   H  16.49  18.51  25.93  #44
| 57>   H  15.75  18.86  24.35  #45
| 58>   C  12.86  20.94  24.81  #46
| 59>   C  11.74  20.05  25.29  #47
| 60>   C  11.9  20.02  26.89  #48
| 61>   C  13.33  20.49  27.17  #49
| 62>   C  13.96  21.02  25.9  #50
| 63>   H  12.38  21.9  24.65  #51
| 64>   H  13.35  20.49  23.95  #52
| 65>   H  11.81  19.01  24.82  #53
| 66>   H  10.74  20.44  25.02  #54
| 67>   H  11.77  18.98  27.25  #55
| 68>   H  11.19  20.56  27.57  #56
| 69>   H  13.98  19.69  27.5  #57
| 70>   H  13.22  21.3  27.93  #58
| 71>   H  14.91  20.5  25.65  #59
| 72>   H  14.25  22.11  26.05  #60
| 73>   C  9.47  23  21.49  #61
| 74>   C  10.85  22.8  22.16  #62
| 75>   C  11.82  22.73  20.93  #63
| 76>   C  11.02  22.38  19.73  #64
| 77>   C  9.56  22.59  20.02  #65
| 78>   H  9.18  24  21.58  #66
| 79>   H  8.76  22.35  21.99  #67
| 80>   H  11.01  21.87  22.65  #68
| 81>   H  11.19  23.67  22.73  #69
| 82>   H  12.54  21.93  21.17  #70
| 83>   H  12.43  23.59  20.77  #71
| 84>   H  11.33  21.29  19.58  #72
| 85>   H  11.35  22.96  18.89  #73
| 86>   H  8.99  21.76  19.72  #74
| 87>   H  9.38  23.52  19.43  #75
| 88>   C  16.59  24.59  22.16  #76
| 89>   C  16.38  23.31  23.07  #77
| 90>   C  15.07  23.52  23.72  #78
| 91>   C  14.51  24.9  23.34  #79
| 92>   C  15.52  25.56  22.51  #80
| 93>   H  16.52  24.24  21.1  #81
| 94>   H  17.5  25.02  22.42  #82
| 95>   H  17.19  23.12  23.76  #83
| 96>   H  16.4  22.37  22.63  #84
| 97>   H  15.05  23.51  24.78  #85
| 98>   H  14.35  22.75  23.45  #86
| 99>   H  14.29  25.48  24.29  #87
|100>   H  13.59  24.75  22.8  #88
|101>   H  15.88  26.43  23.12  #89
|102>   H  15.11  25.99  21.59  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.720000   18.280000   20.900000
  C     15.100000   19.580000   20.370000
  C     13.560000   19.530000   20.580000
  C     13.190000   18.050000   20.890000
  C     14.590000   17.300000   21.190000
  H     16.280000   18.490000   21.720000
  H     16.590000   17.840000   20.270000
  H     15.380000   19.720000   19.340000
  H     15.490000   20.430000   20.930000
  H     13.010000   19.850000   19.690000
  H     13.220000   19.980000   21.470000
  H     12.670000   17.530000   20.070000
  H     12.610000   18.070000   21.790000
  H     14.570000   16.270000   20.630000
  H     14.510000   17.140000   22.240000
  C     20.150000   22.450000   23.220000
  C     19.730000   21.920000   21.900000
  C     18.790000   20.720000   22.160000
  C     19.160000   20.170000   23.570000
  C     20.070000   21.240000   24.180000
  H     19.500000   23.230000   23.570000
  H     21.140000   22.770000   23.130000
  H     20.560000   21.510000   21.350000
  H     19.220000   22.640000   21.250000
  H     18.810000   19.950000   21.350000
  H     17.760000   21.100000   22.150000
  H     19.720000   19.270000   23.530000
  H     18.240000   20.000000   24.160000
  H     21.030000   20.690000   24.330000
  H     19.890000   21.480000   25.150000
  C     17.220000   17.260000   24.240000
  C     16.670000   15.840000   23.840000
  C     15.350000   15.680000   24.550000
  C     14.980000   17.080000   25.150000
  C     16.160000   18.040000   24.970000
  H     17.610000   17.730000   23.340000
  H     18.090000   17.070000   24.930000
  H     17.450000   15.110000   24.140000
  H     16.550000   15.730000   22.750000
  H     15.470000   14.860000   25.320000
  H     14.610000   15.270000   23.900000
  H     14.850000   16.930000   26.220000
  H     14.140000   17.610000   24.740000
  H     16.490000   18.510000   25.930000
  H     15.750000   18.860000   24.350000
  C     12.860000   20.940000   24.810000
  C     11.740000   20.050000   25.290000
  C     11.900000   20.020000   26.890000
  C     13.330000   20.490000   27.170000
  C     13.960000   21.020000   25.900000
  H     12.380000   21.900000   24.650000
  H     13.350000   20.490000   23.950000
  H     11.810000   19.010000   24.820000
  H     10.740000   20.440000   25.020000
  H     11.770000   18.980000   27.250000
  H     11.190000   20.560000   27.570000
  H     13.980000   19.690000   27.500000
  H     13.220000   21.300000   27.930000
  H     14.910000   20.500000   25.650000
  H     14.250000   22.110000   26.050000
  C      9.470000   23.000000   21.490000
  C     10.850000   22.800000   22.160000
  C     11.820000   22.730000   20.930000
  C     11.020000   22.380000   19.730000
  C      9.560000   22.590000   20.020000
  H      9.180000   24.000000   21.580000
  H      8.760000   22.350000   21.990000
  H     11.010000   21.870000   22.650000
  H     11.190000   23.670000   22.730000
  H     12.540000   21.930000   21.170000
  H     12.430000   23.590000   20.770000
  H     11.330000   21.290000   19.580000
  H     11.350000   22.960000   18.890000
  H      8.990000   21.760000   19.720000
  H      9.380000   23.520000   19.430000
  C     16.590000   24.590000   22.160000
  C     16.380000   23.310000   23.070000
  C     15.070000   23.520000   23.720000
  C     14.510000   24.900000   23.340000
  C     15.520000   25.560000   22.510000
  H     16.520000   24.240000   21.100000
  H     17.500000   25.020000   22.420000
  H     17.190000   23.120000   23.760000
  H     16.400000   22.370000   22.630000
  H     15.050000   23.510000   24.780000
  H     14.350000   22.750000   23.450000
  H     14.290000   25.480000   24.290000
  H     13.590000   24.750000   22.800000
  H     15.880000   26.430000   23.120000
  H     15.110000   25.990000   21.590000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.706495   34.544194   39.495276
   1 C     6.0000    0    12.011   28.534865   37.000838   38.493721
   2 C     6.0000    0    12.011   25.624686   36.906351   38.890564
   3 C     6.0000    0    12.011   24.925488   34.109557   39.476379
   4 C     6.0000    0    12.011   27.571104   32.692262   40.043297
   5 H     1.0000    0     1.008   30.764741   34.941036   41.044852
   6 H     1.0000    0     1.008   31.350557   33.712714   38.304749
   7 H     1.0000    0     1.008   29.063988   37.265399   36.547303
   8 H     1.0000    0     1.008   29.271858   38.607105   39.551968
   9 H     1.0000    0     1.008   24.585337   37.511064   37.208708
  10 H     1.0000    0     1.008   24.982179   37.756728   40.572420
  11 H     1.0000    0     1.008   23.942830   33.126899   37.926804
  12 H     1.0000    0     1.008   23.829447   34.147351   41.177132
  13 H     1.0000    0     1.008   27.533310   30.745844   38.985050
  14 H     1.0000    0     1.008   27.419926   32.389906   42.027509
  15 C     6.0000    0    12.011   38.077982   42.424352   43.879441
  16 C     6.0000    0    12.011   37.284297   41.422797   41.385002
  17 C     6.0000    0    12.011   35.507954   39.155125   41.876331
  18 C     6.0000    0    12.011   36.207153   38.115776   44.540845
  19 C     6.0000    0    12.011   37.926804   40.137783   45.693578
  20 H     1.0000    0     1.008   36.849660   43.898338   44.540845
  21 H     1.0000    0     1.008   39.948810   43.029064   43.709365
  22 H     1.0000    0     1.008   38.852769   40.648009   40.345653
  23 H     1.0000    0     1.008   36.320536   42.783400   40.156680
  24 H     1.0000    0     1.008   35.545749   37.700036   40.345653
  25 H     1.0000    0     1.008   33.561536   39.873221   41.857434
  26 H     1.0000    0     1.008   37.265399   36.415023   44.465256
  27 H     1.0000    0     1.008   34.468605   37.794523   45.655783
  28 H     1.0000    0     1.008   39.740941   39.098434   45.977037
  29 H     1.0000    0     1.008   37.586653   40.591317   47.526612
  30 C     6.0000    0    12.011   32.541084   32.616673   45.806961
  31 C     6.0000    0    12.011   31.501735   29.933262   45.051071
  32 C     6.0000    0    12.011   29.007296   29.630906   46.392777
  33 C     6.0000    0    12.011   28.308097   32.276522   47.526612
  34 C     6.0000    0    12.011   30.537974   34.090659   47.186462
  35 H     1.0000    0     1.008   33.278077   33.504844   44.106208
  36 H     1.0000    0     1.008   34.185146   32.257625   47.110873
  37 H     1.0000    0     1.008   32.975721   28.553762   45.617989
  38 H     1.0000    0     1.008   31.274968   29.725392   42.991270
  39 H     1.0000    0     1.008   29.234063   28.081330   47.847866
  40 H     1.0000    0     1.008   27.608899   28.856118   45.164455
  41 H     1.0000    0     1.008   28.062433   31.993063   49.548619
  42 H     1.0000    0     1.008   26.720728   33.278077   46.751825
  43 H     1.0000    0     1.008   31.161584   34.978831   49.000599
  44 H     1.0000    0     1.008   29.763187   35.640235   46.014831
  45 C     6.0000    0    12.011   24.301878   39.570865   46.884105
  46 C     6.0000    0    12.011   22.185385   37.889009   47.791174
  47 C     6.0000    0    12.011   22.487741   37.832317   50.814736
  48 C     6.0000    0    12.011   25.190049   38.720488   51.343859
  49 C     6.0000    0    12.011   26.380577   39.722043   48.943907
  50 H     1.0000    0     1.008   23.394810   41.385002   46.581749
  51 H     1.0000    0     1.008   25.227844   38.720488   45.258941
  52 H     1.0000    0     1.008   22.317666   35.923694   46.903003
  53 H     1.0000    0     1.008   20.295659   38.626002   47.280948
  54 H     1.0000    0     1.008   22.242077   35.867002   51.495037
  55 H     1.0000    0     1.008   21.146035   38.852769   52.099750
  56 H     1.0000    0     1.008   26.418371   37.208708   51.967469
  57 H     1.0000    0     1.008   24.982179   40.251167   52.780051
  58 H     1.0000    0     1.008   28.175817   38.739386   48.471475
  59 H     1.0000    0     1.008   26.928597   41.781845   49.227366
  60 C     6.0000    0    12.011   17.895706   43.463701   40.610215
  61 C     6.0000    0    12.011   20.503529   43.085756   41.876331
  62 C     6.0000    0    12.011   22.336563   42.953475   39.551968
  63 C     6.0000    0    12.011   20.824782   42.292071   37.284297
  64 C     6.0000    0    12.011   18.065782   42.688913   37.832317
  65 H     1.0000    0     1.008   17.347686   45.353427   40.780290
  66 H     1.0000    0     1.008   16.554001   42.235379   41.555078
  67 H     1.0000    0     1.008   20.805885   41.328311   42.802297
  68 H     1.0000    0     1.008   21.146035   44.729818   42.953475
  69 H     1.0000    0     1.008   23.697166   41.441694   40.005502
  70 H     1.0000    0     1.008   23.489296   44.578639   39.249612
  71 H     1.0000    0     1.008   21.410597   40.232269   37.000838
  72 H     1.0000    0     1.008   21.448392   43.388112   35.696927
  73 H     1.0000    0     1.008   16.988638   41.120441   37.265399
  74 H     1.0000    0     1.008   17.725631   44.446359   36.717379
  75 C     6.0000    0    12.011   31.350557   46.468366   41.876331
  76 C     6.0000    0    12.011   30.953714   44.049516   43.595982
  77 C     6.0000    0    12.011   28.478173   44.446359   44.824304
  78 C     6.0000    0    12.011   27.419926   47.054181   44.106208
  79 C     6.0000    0    12.011   29.328550   48.301400   42.537735
  80 H     1.0000    0     1.008   31.218276   45.806961   39.873221
  81 H     1.0000    0     1.008   33.070207   47.280948   42.367660
  82 H     1.0000    0     1.008   32.484392   43.690468   44.899893
  83 H     1.0000    0     1.008   30.991509   42.273174   42.764502
  84 H     1.0000    0     1.008   28.440378   44.427461   46.827414
  85 H     1.0000    0     1.008   27.117570   42.991270   44.314078
  86 H     1.0000    0     1.008   27.004186   48.150222   45.901448
  87 H     1.0000    0     1.008   25.681378   46.770722   43.085756
  88 H     1.0000    0     1.008   30.008851   49.945462   43.690468
  89 H     1.0000    0     1.008   28.553762   49.113982   40.799187

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.534698667491     0.00000000     0.00000000
 C      2   1   0     1.555056269078   109.03853995     0.00000000
 C      3   2   1     1.556727336434   107.02789448   345.13193802
 C      1   2   3     1.523614124377   108.11672764    10.87673512
 H      1   2   3     1.014938421777   109.06564409   247.81193838
 H      1   2   3     1.160775602776   115.87724438   141.00034371
 H      2   1   3     1.076522178127   109.60323952   235.81007359
 H      2   1   3     1.090045870594   109.79010133   118.21020736
 H      3   2   1     1.094074951729   112.24588443   225.95506948
 H      3   2   1     1.053660286810   114.82802054    94.24163451
 H      4   3   2     1.101453585041   114.38037688   252.54058711
 H      4   3   2     1.070887482418   106.16061906   128.18545237
 H      5   1   2     1.172561299037   119.12741377   120.46218333
 H      5   1   2     1.065129100156   109.87433803   248.22112185
 C      9   2   1     5.571364285343   142.48034302    39.64459935
 C     16   9   2     1.483138563992    42.92524605    51.81264208
 C     17  16   9     1.546350542406   107.44619476   320.47593127
 C     18  17  16     1.558043645088   106.36430370   335.21093964
 C     19  18  17     1.531371933921   104.77070931    11.76118785
 H     16   9   2     1.073964617667    83.74517672   184.38197274
 H     16   9   2     1.044317959244   150.29527585    59.07938959
 H     17  16   9     1.076800817236   111.86218130   205.73116401
 H     17  16   9     1.095901455424   115.14350487    82.19631907
 H     18  17  16     1.117765628385   113.69458277   208.79327497
 H     18  17  16     1.097907099895   107.46734030    93.78670573
 H     19  18  17     1.060754448494   113.00143074   255.50470645
 H     19  18  17     1.106074138564   109.84413974   133.29791403
 H     20  19  18     1.116512427159   102.72431749   241.95197349
 H     20  19  18     1.015332457868   116.12708004   136.21577098
 C     28  19  18     2.924790590794   116.65713088    98.23022850
 C     31  28  19     1.574452285717   163.69783314   303.08697833
 C     32  31  28     1.507348665704   106.37819582   236.89745921
 C     33  32  31     1.567450158697   106.99024127    10.30821203
 C     31  28  19     1.504958471188    76.90064718   185.38308816
 H     31  28  19     1.087658034494    56.46125341   318.53005800
 H     31  28  19     1.126543385760    84.57341174    73.86237167
 H     32  31  28     1.109639581125   106.20620648   114.24449420
 H     32  31  28     1.102088925632   112.29189244   358.62810702
 H     33  32  31     1.131238259608   107.73780728   246.94456324
 H     33  32  31     1.066864564975   111.17547543   135.84211882
 H     34  33  32     1.088255484709   106.34699061   236.97693329
 H     34  33  32     1.074523150053   118.62161250   111.85602895
 H     35  31  28     1.118659912574   115.22952697   295.29059705
 H     35  31  28     1.106752004742   111.91281557    56.73480836
 C     11   3   2     3.493823120881   163.35237262   313.80927777
 C     46  11   3     1.508940025316   102.62177747   260.33211501
 C     47  46  11     1.608259929240   104.69239424   158.83708888
 C     48  47  46     1.531078051570   105.61255080   341.67843334
 C     49  48  47     1.513505863880   110.04837495     9.55768890
 H     46  11   3     1.085172797300    98.49381371   153.92277617
 H     46  11   3     1.087290209650    23.61048757    11.60110313
 H     47  46  11     1.143415934820   111.11711930    36.90533079
 H     47  46  11     1.106797181059   112.65545496   278.13678684
 H     48  47  46     1.108196733437   109.20923793   223.69189941
 H     48  47  46     1.121650569473   122.08526945   107.32130244
 H     49  48  47     1.082312339392   112.94057612   252.14290214
 H     49  48  47     1.116154111223   104.78834417   128.94866907
 H     50  49  48     1.111485492483   112.37599206   236.21620574
 H     50  49  48     1.137848847607   109.32494723   119.96500249
 C     51  46  11     4.434377070119   127.93651694    35.34496936
 C     61  51  46     1.547029411485    22.16849469   270.66428987
 C     62  61  51     1.568024234507   102.58384718   158.96478414
 C     63  62  61     1.484082207966   108.13968986   339.43716687
 C     64  63  62     1.503263117355   109.54872728    15.59664547
 H     61  51  46     1.045083728703   110.98301133   180.28764654
 H     61  51  46     1.084711943329    87.27237012    69.23535788
 H     62  61  51     1.063296760082   116.54384453    46.98972395
 H     62  61  51     1.094257739292   113.57671749   271.23751834
 H     63  62  61     1.102723900167   105.40094524   220.76820862
 H     63  62  61     1.066442684817   115.81914751   106.26868897
 H     64  63  62     1.143109793502   100.64921603   254.10829034
 H     64  63  62     1.072800074571   109.86455300   139.00400227
 H     65  64  63     1.050618865241   111.19088928   227.93141499
 H     65  64  63     1.115974910112    99.85046320   106.30409186
 C     24  17  16     3.398161267509   125.33449381   309.52250164
 C     76  24  17     1.584487298782    78.04207563   329.81502554
 C     77  76  24     1.477396358463   104.79551912   187.12830826
 C     78  77  76     1.537010084547   109.99328355   355.96816590
 C     79  78  77     1.464445287472   107.06682665   357.07409373
 H     76  24  17     1.118481112938    67.36115964   216.11294361
 H     76  24  17     1.039519119593    68.08884714    84.83413625
 H     77  76  24     1.080879271704   114.16148042    61.55890105
 H     77  76  24     1.038075141789   119.04688609   309.79910366
 H     78  77  76     1.060235822824   117.08108719   237.06311015
 H     78  77  76     1.088209538646   112.14377603   118.00870633
 H     79  78  77     1.134592437838   108.82107864   235.58883602
 H     79  78  77     1.077265055592   108.06331248   117.38212372
 H     80  79  78     1.121873433147   105.22687296   246.49748149
 H     80  79  78     1.095171219490   113.25787648   131.39191592

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.900160179653     0.00000000     0.00000000
 C      2   1   0     2.938630471396   109.03853995     0.00000000
 C      3   2   1     2.941788331048   107.02789448   345.13193802
 C      1   2   3     2.879213428846   108.11672764    10.87673512
 H      1   2   3     1.917955659954   109.06564409   247.81193838
 H      1   2   3     2.193547992184   115.87724438   141.00034371
 H      2   1   3     2.034332093753   109.60323952   235.81007359
 H      2   1   3     2.059888168835   109.79010133   118.21020736
 H      3   2   1     2.067502028750   112.24588443   225.95506948
 H      3   2   1     1.991129380259   114.82802054    94.24163451
 H      4   3   2     2.081445624954   114.38037688   252.54058711
 H      4   3   2     2.023684062015   106.16061906   128.18545237
 H      5   1   2     2.215819730415   119.12741377   120.46218333
 H      5   1   2     2.012802296566   109.87433803   248.22112185
 C      9   2   1    10.528352691609   142.48034302    39.64459935
 C     16   9   2     2.802725704602    42.92524605    51.81264208
 C     17  16   9     2.922179032188   107.44619476   320.47593127
 C     18  17  16     2.944275793913   106.36430370   335.21093964
 C     19  18  17     2.893873564283   104.77070931    11.76118785
 H     16   9   2     2.029499004912    83.74517672   184.38197274
 H     16   9   2     1.973474939707   150.29527585    59.07938959
 H     17  16   9     2.034858645359   111.86218130   205.73116401
 H     17  16   9     2.070953620517   115.14350487    82.19631907
 H     18  17  16     2.112270919559   113.69458277   208.79327497
 H     18  17  16     2.074743739289   107.46734030    93.78670573
 H     19  18  17     2.004535402993   113.00143074   255.50470645
 H     19  18  17     2.090177205699   109.84413974   133.29791403
 H     20  19  18     2.109902712450   102.72431749   241.95197349
 H     20  19  18     1.918700280251   116.12708004   136.21577098
 C     28  19  18     5.527053215671   116.65713088    98.23022850
 C     31  28  19     2.975283630932   163.69783314   303.08697833
 C     32  31  28     2.848476166512   106.37819582   236.89745921
 C     33  32  31     2.962051528509   106.99024127    10.30821203
 C     31  28  19     2.843959353470    76.90064718   185.38308816
 H     31  28  19     2.055375812553    56.46125341   318.53005800
 H     31  28  19     2.128858477067    84.57341174    73.86237167
 H     32  31  28     2.096914915686   106.20620648   114.24449420
 H     32  31  28     2.082646244671   112.29189244   358.62810702
 H     33  32  31     2.137730502872   107.73780728   246.94456324
 H     33  32  31     2.016081849788   111.17547543   135.84211882
 H     34  33  32     2.056504829838   106.34699061   236.97693329
 H     34  33  32     2.030554478159   118.62161250   111.85602895
 H     35  31  28     2.113960871761   115.22952697   295.29059705
 H     35  31  28     2.091458187130   111.91281557    56.73480836
 C     11   3   2     6.602368858826   163.35237262   313.80927777
 C     46  11   3     2.851483400359   102.62177747   260.33211501
 C     47  46  11     3.039170818424   104.69239424   158.83708888
 C     48  47  46     2.893318207125   105.61255080   341.67843334
 C     49  48  47     2.860111584818   110.04837495     9.55768890
 H     46  11   3     2.050679394878    98.49381371   153.92277617
 H     46  11   3     2.054680724332    23.61048757    11.60110313
 H     47  46  11     2.160742973971   111.11711930    36.90533079
 H     47  46  11     2.091543557997   112.65545496   278.13678684
 H     48  47  46     2.094188328702   109.20923793   223.69189941
 H     48  47  46     2.119612394262   122.08526945   107.32130244
 H     49  48  47     2.045273912814   112.94057612   252.14290214
 H     49  48  47     2.109225593462   104.78834417   128.94866907
 H     50  49  48     2.100403182619   112.37599206   236.21620574
 H     50  49  48     2.150222703775   109.32494723   119.96500249
 C     51  46  11     8.379758237066   127.93651694    35.34496936
 C     61  51  46     2.923461908828    22.16849469   270.66428987
 C     62  61  51     2.963136374569   102.58384718   158.96478414
 C     63  62  61     2.804508933280   108.13968986   339.43716687
 C     64  63  62     2.840755599026   109.54872728    15.59664547
 H     61  51  46     1.974922034266   110.98301133   180.28764654
 H     61  51  46     2.049808507085    87.27237012    69.23535788
 H     62  61  51     2.009339675640   116.54384453    46.98972395
 H     62  61  51     2.067847447185   113.57671749   271.23751834
 H     63  62  61     2.083846172646   105.40094524   220.76820862
 H     63  62  61     2.015284611828   115.81914751   106.26868897
 H     64  63  62     2.160164450722   100.64921603   254.10829034
 H     64  63  62     2.027298337390   109.86455300   139.00400227
 H     65  64  63     1.985381926436   111.19088928   227.93141499
 H     65  64  63     2.108886952440    99.85046320   106.30409186
 C     24  17  16     6.421594154491   125.33449381   309.52250164
 C     76  24  17     2.994247057374    78.04207563   329.81502554
 C     77  76  24     2.791874508748   104.79551912   187.12830826
 C     78  77  76     2.904528124869   109.99328355   355.96816590
 C     79  78  77     2.767400531434   107.06682665   357.07409373
 H     76  24  17     2.113622989417    67.36115964   216.11294361
 H     76  24  17     1.964406447006    68.08884714    84.83413625
 H     77  76  24     2.042565807353   114.16148042    61.55890105
 H     77  76  24     1.961677724412   119.04688609   309.79910366
 H     78  77  76     2.003555342511   117.08108719   237.06311015
 H     78  77  76     2.056418004362   112.14377603   118.00870633
 H     79  78  77     2.144068981133   108.82107864   235.58883602
 H     79  78  77     2.035735928713   108.06331248   117.38212372
 H     80  79  78     2.120033545569   105.22687296   246.49748149
 H     80  79  78     2.069573674589   113.25787648   131.39191592

---------------------
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 (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     96271
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    174235
          la=0 lb=0:  33574 shell pairs
          la=1 lb=0:  30247 shell pairs
          la=1 lb=1:   6878 shell pairs
          la=2 lb=0:  11273 shell pairs
          la=2 lb=1:   5047 shell pairs
          la=2 lb=2:    958 shell pairs
          la=3 lb=0:   5090 shell pairs
          la=3 lb=1:   2238 shell pairs
          la=3 lb=2:    800 shell pairs
          la=3 lb=3:    166 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3186.258687324981 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 132.4 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            ....   3186.2586873250 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.224e-05
Time for diagonalization                   ...    0.274 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.234 sec
Total time needed                          ...    0.519 sec

Time for model grid setup =    0.911 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 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 (   3.2 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                  ...    46429
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      516
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                  ...    94357
Total number of batches                      ...     1516
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1048
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                  ...   203033
Total number of batches                      ...     3218
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2256
UseSFitting                                  ... on

Time for X-Grid setup             =    4.669 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3736927891   0.000000000000 0.03712865  0.00044968  0.2250082 0.7000
  1  -1170.0204888939  -0.646796104839 0.02946629  0.00036002  0.1627110 0.7000
                               ***Turning on DIIS***
  2  -1170.4020464189  -0.381557524935 0.02150233  0.00024163  0.1207982 0.7000
  3  -1174.8318481621  -4.429801743217 0.05517377  0.00053670  0.0890573 0.0000
  4  -1170.9520023070   3.879845855131 0.00629645  0.00009802  0.0082173 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  -1171.20978710  -0.2577847896  0.000870  0.000870  0.003086  0.000045
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18287928   0.0269078120  0.000290  0.000395  0.002749  0.000045
  7  -1171.18301070  -0.0001314122  0.000129  0.000255  0.001109  0.000016
  8  -1171.18303081  -0.0000201136  0.000041  0.000041  0.000317  0.000005
  9  -1171.18303211  -0.0000012987  0.000010  0.000010  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.723242460 Eh
New exchange energy                            =   -177.723289716 Eh
Exchange energy change after final integration =     -0.000047255 Eh
Total energy after final integration           =  -1171.183079360 Eh
Final COS-X integration done in                =    49.780 sec

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

Total Energy       :        -1171.18307936 Eh          -31869.51180 eV

Components:
Nuclear Repulsion  :         3186.25868732 Eh           86702.50675 eV
Electronic Energy  :        -4357.44176668 Eh         -118572.01856 eV
One Electron Energy:        -7925.16515323 Eh         -215654.70749 eV
Two Electron Energy:         3567.72338654 Eh           97082.68894 eV
Max COSX asymmetry :            0.00000791 Eh               0.00022 eV

Virial components:
Potential Energy   :        -2342.53356587 Eh          -63743.57899 eV
Kinetic Energy     :         1171.35048651 Eh           31874.06718 eV
Virial Ratio       :            1.99985708


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

  Last Energy change         ...    4.4965e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0332e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8307e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.7319e-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     -11.224154      -305.4248 
   1   2.0000     -11.219250      -305.2913 
   2   2.0000     -11.218488      -305.2706 
   3   2.0000     -11.213992      -305.1482 
   4   2.0000     -11.212873      -305.1178 
   5   2.0000     -11.212713      -305.1134 
   6   2.0000     -11.211433      -305.0786 
   7   2.0000     -11.211119      -305.0701 
   8   2.0000     -11.210896      -305.0640 
   9   2.0000     -11.210860      -305.0630 
  10   2.0000     -11.209594      -305.0286 
  11   2.0000     -11.209584      -305.0283 
  12   2.0000     -11.209377      -305.0226 
  13   2.0000     -11.208486      -304.9984 
  14   2.0000     -11.208286      -304.9930 
  15   2.0000     -11.207112      -304.9610 
  16   2.0000     -11.206061      -304.9324 
  17   2.0000     -11.205773      -304.9246 
  18   2.0000     -11.204794      -304.8979 
  19   2.0000     -11.203159      -304.8535 
  20   2.0000     -11.202488      -304.8352 
  21   2.0000     -11.202096      -304.8245 
  22   2.0000     -11.201665      -304.8128 
  23   2.0000     -11.200315      -304.7761 
  24   2.0000     -11.199631      -304.7574 
  25   2.0000     -11.199012      -304.7406 
  26   2.0000     -11.198740      -304.7332 
  27   2.0000     -11.196433      -304.6704 
  28   2.0000     -11.193697      -304.5960 
  29   2.0000     -11.190523      -304.5096 
  30   2.0000      -1.122841       -30.5541 
  31   2.0000      -1.116318       -30.3766 
  32   2.0000      -1.113010       -30.2865 
  33   2.0000      -1.109197       -30.1828 
  34   2.0000      -1.106477       -30.1088 
  35   2.0000      -1.101056       -29.9613 
  36   2.0000      -0.978689       -26.6315 
  37   2.0000      -0.970936       -26.4205 
  38   2.0000      -0.969707       -26.3871 
  39   2.0000      -0.968809       -26.3626 
  40   2.0000      -0.968007       -26.3408 
  41   2.0000      -0.964741       -26.2519 
  42   2.0000      -0.962331       -26.1863 
  43   2.0000      -0.960209       -26.1286 
  44   2.0000      -0.955198       -25.9923 
  45   2.0000      -0.951970       -25.9044 
  46   2.0000      -0.951187       -25.8831 
  47   2.0000      -0.946166       -25.7465 
  48   2.0000      -0.788602       -21.4589 
  49   2.0000      -0.781033       -21.2530 
  50   2.0000      -0.779690       -21.2165 
  51   2.0000      -0.778830       -21.1931 
  52   2.0000      -0.772057       -21.0087 
  53   2.0000      -0.769432       -20.9373 
  54   2.0000      -0.768279       -20.9059 
  55   2.0000      -0.766268       -20.8512 
  56   2.0000      -0.761546       -20.7227 
  57   2.0000      -0.756699       -20.5908 
  58   2.0000      -0.753378       -20.5004 
  59   2.0000      -0.751843       -20.4587 
  60   2.0000      -0.668233       -18.1835 
  61   2.0000      -0.665974       -18.1221 
  62   2.0000      -0.662545       -18.0288 
  63   2.0000      -0.658551       -17.9201 
  64   2.0000      -0.655060       -17.8251 
  65   2.0000      -0.651015       -17.7150 
  66   2.0000      -0.647044       -17.6070 
  67   2.0000      -0.644286       -17.5319 
  68   2.0000      -0.637574       -17.3493 
  69   2.0000      -0.635857       -17.3025 
  70   2.0000      -0.630900       -17.1677 
  71   2.0000      -0.627556       -17.0767 
  72   2.0000      -0.588324       -16.0091 
  73   2.0000      -0.584733       -15.9114 
  74   2.0000      -0.582877       -15.8609 
  75   2.0000      -0.579725       -15.7751 
  76   2.0000      -0.578313       -15.7367 
  77   2.0000      -0.576669       -15.6920 
  78   2.0000      -0.575948       -15.6723 
  79   2.0000      -0.572032       -15.5658 
  80   2.0000      -0.570151       -15.5146 
  81   2.0000      -0.563411       -15.3312 
  82   2.0000      -0.559964       -15.2374 
  83   2.0000      -0.553329       -15.0569 
  84   2.0000      -0.499923       -13.6036 
  85   2.0000      -0.491564       -13.3761 
  86   2.0000      -0.489140       -13.3102 
  87   2.0000      -0.485808       -13.2195 
  88   2.0000      -0.483957       -13.1691 
  89   2.0000      -0.483429       -13.1548 
  90   2.0000      -0.482700       -13.1349 
  91   2.0000      -0.481187       -13.0938 
  92   2.0000      -0.479458       -13.0467 
  93   2.0000      -0.475313       -12.9339 
  94   2.0000      -0.474348       -12.9077 
  95   2.0000      -0.474244       -12.9048 
  96   2.0000      -0.468944       -12.7606 
  97   2.0000      -0.467612       -12.7244 
  98   2.0000      -0.466715       -12.7000 
  99   2.0000      -0.464589       -12.6421 
 100   2.0000      -0.462080       -12.5738 
 101   2.0000      -0.460097       -12.5199 
 102   2.0000      -0.458249       -12.4696 
 103   2.0000      -0.456684       -12.4270 
 104   2.0000      -0.454359       -12.3637 
 105   2.0000      -0.450664       -12.2632 
 106   2.0000      -0.449624       -12.2349 
 107   2.0000      -0.447761       -12.1842 
 108   2.0000      -0.446642       -12.1537 
 109   2.0000      -0.445676       -12.1275 
 110   2.0000      -0.444034       -12.0828 
 111   2.0000      -0.441761       -12.0209 
 112   2.0000      -0.440716       -11.9925 
 113   2.0000      -0.439451       -11.9581 
 114   2.0000      -0.438698       -11.9376 
 115   2.0000      -0.434019       -11.8103 
 116   2.0000      -0.430927       -11.7261 
 117   2.0000      -0.429018       -11.6742 
 118   2.0000      -0.423441       -11.5224 
 119   2.0000      -0.419020       -11.4021 
 120   0.0000       0.106627         2.9015 
 121   0.0000       0.122868         3.3434 
 122   0.0000       0.127837         3.4786 
 123   0.0000       0.131954         3.5907 
 124   0.0000       0.138394         3.7659 
 125   0.0000       0.141993         3.8638 
 126   0.0000       0.145924         3.9708 
 127   0.0000       0.151801         4.1307 
 128   0.0000       0.154158         4.1948 
 129   0.0000       0.160621         4.3707 
 130   0.0000       0.164097         4.4653 
 131   0.0000       0.167335         4.5534 
 132   0.0000       0.169803         4.6206 
 133   0.0000       0.172821         4.7027 
 134   0.0000       0.175621         4.7789 
 135   0.0000       0.180465         4.9107 
 136   0.0000       0.182378         4.9628 
 137   0.0000       0.183523         4.9939 
 138   0.0000       0.188285         5.1235 
 139   0.0000       0.190134         5.1738 
 140   0.0000       0.192329         5.2335 
 141   0.0000       0.193056         5.2533 
 142   0.0000       0.198089         5.3903 
 143   0.0000       0.203239         5.5304 
 144   0.0000       0.204613         5.5678 
 145   0.0000       0.208874         5.6838 
 146   0.0000       0.210822         5.7368 
 147   0.0000       0.212701         5.7879 
 148   0.0000       0.217872         5.9286 
 149   0.0000       0.220793         6.0081 
 150   0.0000       0.224946         6.1211 
 151   0.0000       0.230471         6.2714 
 152   0.0000       0.233922         6.3653 
 153   0.0000       0.237711         6.4684 
 154   0.0000       0.242535         6.5997 
 155   0.0000       0.243139         6.6161 
 156   0.0000       0.245165         6.6713 
 157   0.0000       0.246992         6.7210 
 158   0.0000       0.248993         6.7754 
 159   0.0000       0.251496         6.8436 
 160   0.0000       0.259811         7.0698 
 161   0.0000       0.260100         7.0777 
 162   0.0000       0.262837         7.1521 
 163   0.0000       0.266796         7.2599 
 164   0.0000       0.269066         7.3217 
 165   0.0000       0.270792         7.3686 
 166   0.0000       0.272309         7.4099 
 167   0.0000       0.275544         7.4979 
 168   0.0000       0.276373         7.5205 
 169   0.0000       0.279182         7.5969 
 170   0.0000       0.281441         7.6584 
 171   0.0000       0.283593         7.7170 
 172   0.0000       0.285530         7.7697 
 173   0.0000       0.287064         7.8114 
 174   0.0000       0.292042         7.9469 
 175   0.0000       0.293213         7.9787 
 176   0.0000       0.296085         8.0569 
 177   0.0000       0.298476         8.1219 
 178   0.0000       0.300032         8.1643 
 179   0.0000       0.303577         8.2607 
 180   0.0000       0.309300         8.4165 
 181   0.0000       0.309758         8.4289 
 182   0.0000       0.310950         8.4614 
 183   0.0000       0.314458         8.5568 
 184   0.0000       0.315356         8.5813 
 185   0.0000       0.318227         8.6594 
 186   0.0000       0.321298         8.7430 
 187   0.0000       0.325551         8.8587 
 188   0.0000       0.327450         8.9104 
 189   0.0000       0.330081         8.9820 
 190   0.0000       0.332344         9.0436 
 191   0.0000       0.338048         9.1988 
 192   0.0000       0.341747         9.2994 
 193   0.0000       0.344392         9.3714 
 194   0.0000       0.346180         9.4200 
 195   0.0000       0.350823         9.5464 
 196   0.0000       0.353034         9.6065 
 197   0.0000       0.354000         9.6328 
 198   0.0000       0.357593         9.7306 
 199   0.0000       0.360367         9.8061 
 200   0.0000       0.363439         9.8897 
 201   0.0000       0.364985         9.9317 
 202   0.0000       0.369058        10.0426 
 203   0.0000       0.371202        10.1009 
 204   0.0000       0.376096        10.2341 
 205   0.0000       0.382578        10.4105 
 206   0.0000       0.385045        10.4776 
 207   0.0000       0.386006        10.5038 
 208   0.0000       0.394028        10.7221 
 209   0.0000       0.397780        10.8242 
 210   0.0000       0.399497        10.8709 
 211   0.0000       0.403631        10.9834 
 212   0.0000       0.404611        11.0100 
 213   0.0000       0.408051        11.1036 
 214   0.0000       0.413637        11.2556 
 215   0.0000       0.415090        11.2952 
 216   0.0000       0.417579        11.3629 
 217   0.0000       0.421964        11.4822 
 218   0.0000       0.425984        11.5916 
 219   0.0000       0.429743        11.6939 
 220   0.0000       0.435019        11.8375 
 221   0.0000       0.438962        11.9448 
 222   0.0000       0.441668        12.0184 
 223   0.0000       0.444865        12.1054 
 224   0.0000       0.447504        12.1772 
 225   0.0000       0.450827        12.2676 
 226   0.0000       0.451263        12.2795 
 227   0.0000       0.456741        12.4285 
 228   0.0000       0.462159        12.5760 
 229   0.0000       0.463771        12.6198 
 230   0.0000       0.467915        12.7326 
 231   0.0000       0.469287        12.7699 
 232   0.0000       0.477851        13.0030 
 233   0.0000       0.480393        13.0722 
 234   0.0000       0.486857        13.2481 
 235   0.0000       0.492510        13.4019 
 236   0.0000       0.494531        13.4569 
 237   0.0000       0.498560        13.5665 
 238   0.0000       0.502226        13.6663 
 239   0.0000       0.508493        13.8368 
 240   0.0000       0.512635        13.9495 
 241   0.0000       0.514205        13.9922 
 242   0.0000       0.518446        14.1076 
 243   0.0000       0.521749        14.1975 
 244   0.0000       0.525385        14.2965 
 245   0.0000       0.525815        14.3082 
 246   0.0000       0.529095        14.3974 
 247   0.0000       0.529380        14.4052 
 248   0.0000       0.533957        14.5297 
 249   0.0000       0.537669        14.6307 
 250   0.0000       0.539492        14.6803 
 251   0.0000       0.540844        14.7171 
 252   0.0000       0.544907        14.8277 
 253   0.0000       0.546763        14.8782 
 254   0.0000       0.548554        14.9269 
 255   0.0000       0.554013        15.0754 
 256   0.0000       0.555339        15.1115 
 257   0.0000       0.557979        15.1834 
 258   0.0000       0.559195        15.2165 
 259   0.0000       0.562710        15.3121 
 260   0.0000       0.565378        15.3847 
 261   0.0000       0.568866        15.4796 
 262   0.0000       0.570629        15.5276 
 263   0.0000       0.572310        15.5733 
 264   0.0000       0.573376        15.6024 
 265   0.0000       0.576818        15.6960 
 266   0.0000       0.579821        15.7777 
 267   0.0000       0.581175        15.8146 
 268   0.0000       0.584524        15.9057 
 269   0.0000       0.586539        15.9605 
 270   0.0000       0.590938        16.0802 
 271   0.0000       0.593495        16.1498 
 272   0.0000       0.595866        16.2143 
 273   0.0000       0.599916        16.3245 
 274   0.0000       0.600831        16.3494 
 275   0.0000       0.603735        16.4285 
 276   0.0000       0.604956        16.4617 
 277   0.0000       0.607651        16.5350 
 278   0.0000       0.611672        16.6445 
 279   0.0000       0.612115        16.6565 
 280   0.0000       0.614760        16.7285 
 281   0.0000       0.616346        16.7716 
 282   0.0000       0.617154        16.7936 
 283   0.0000       0.622976        16.9520 
 284   0.0000       0.623692        16.9715 
 285   0.0000       0.624720        16.9995 
 286   0.0000       0.625897        17.0315 
 287   0.0000       0.628137        17.0925 
 288   0.0000       0.630218        17.1491 
 289   0.0000       0.631856        17.1937 
 290   0.0000       0.636247        17.3132 
 291   0.0000       0.637280        17.3413 
 292   0.0000       0.641622        17.4594 
 293   0.0000       0.644041        17.5252 
 294   0.0000       0.645913        17.5762 
 295   0.0000       0.648267        17.6402 
 296   0.0000       0.649954        17.6861 
 297   0.0000       0.654074        17.7983 
 298   0.0000       0.655783        17.8448 
 299   0.0000       0.657293        17.8859 
 300   0.0000       0.662446        18.0261 
 301   0.0000       0.662690        18.0327 
 302   0.0000       0.664153        18.0725 
 303   0.0000       0.666109        18.1258 
 304   0.0000       0.667461        18.1626 
 305   0.0000       0.668098        18.1799 
 306   0.0000       0.674350        18.3500 
 307   0.0000       0.675168        18.3722 
 308   0.0000       0.679072        18.4785 
 309   0.0000       0.681535        18.5455 
 310   0.0000       0.682828        18.5807 
 311   0.0000       0.686537        18.6816 
 312   0.0000       0.687219        18.7002 
 313   0.0000       0.688739        18.7415 
 314   0.0000       0.693668        18.8757 
 315   0.0000       0.698577        19.0092 
 316   0.0000       0.699486        19.0340 
 317   0.0000       0.702869        19.1260 
 318   0.0000       0.705591        19.2001 
 319   0.0000       0.706889        19.2354 
 320   0.0000       0.709672        19.3112 
 321   0.0000       0.710636        19.3374 
 322   0.0000       0.713589        19.4177 
 323   0.0000       0.715118        19.4593 
 324   0.0000       0.719408        19.5761 
 325   0.0000       0.723635        19.6911 
 326   0.0000       0.726432        19.7672 
 327   0.0000       0.728887        19.8340 
 328   0.0000       0.730357        19.8740 
 329   0.0000       0.732502        19.9324 
 330   0.0000       0.733755        19.9665 
 331   0.0000       0.738544        20.0968 
 332   0.0000       0.741645        20.1812 
 333   0.0000       0.743271        20.2254 
 334   0.0000       0.745229        20.2787 
 335   0.0000       0.750551        20.4235 
 336   0.0000       0.753250        20.4970 
 337   0.0000       0.755141        20.5484 
 338   0.0000       0.757023        20.5996 
 339   0.0000       0.763986        20.7891 
 340   0.0000       0.765211        20.8225 
 341   0.0000       0.766700        20.8630 
 342   0.0000       0.770673        20.9711 
 343   0.0000       0.774624        21.0786 
 344   0.0000       0.778807        21.1924 
 345   0.0000       0.780563        21.2402 
 346   0.0000       0.786817        21.4104 
 347   0.0000       0.789254        21.4767 
 348   0.0000       0.791231        21.5305 
 349   0.0000       0.798118        21.7179 
 350   0.0000       0.801295        21.8043 
 351   0.0000       0.806019        21.9329 
 352   0.0000       0.810433        22.0530 
 353   0.0000       0.817303        22.2399 
 354   0.0000       0.817970        22.2581 
 355   0.0000       0.823220        22.4010 
 356   0.0000       0.828087        22.5334 
 357   0.0000       0.829360        22.5680 
 358   0.0000       0.839519        22.8445 
 359   0.0000       0.842529        22.9264 
 360   0.0000       0.846253        23.0277 
 361   0.0000       0.848282        23.0829 
 362   0.0000       0.856204        23.2985 
 363   0.0000       0.858804        23.3692 
 364   0.0000       0.861651        23.4467 
 365   0.0000       0.861929        23.4543 
 366   0.0000       0.868082        23.6217 
 367   0.0000       0.873817        23.7778 
 368   0.0000       0.876554        23.8523 
 369   0.0000       0.878697        23.9106 
 370   0.0000       0.880167        23.9506 
 371   0.0000       0.890719        24.2377 
 372   0.0000       0.896804        24.4033 
 373   0.0000       0.899505        24.4768 
 374   0.0000       0.903913        24.5967 
 375   0.0000       0.907995        24.7078 
 376   0.0000       0.908894        24.7323 
 377   0.0000       0.919919        25.0323 
 378   0.0000       0.925038        25.1716 
 379   0.0000       0.928046        25.2534 
 380   0.0000       0.937744        25.5173 
 381   0.0000       0.939466        25.5642 
 382   0.0000       0.943349        25.6698 
 383   0.0000       0.952585        25.9212 
 384   0.0000       0.957098        26.0439 
 385   0.0000       0.963217        26.2105 
 386   0.0000       0.973008        26.4769 
 387   0.0000       0.976102        26.5611 
 388   0.0000       0.983691        26.7676 
 389   0.0000       0.986244        26.8371 
 390   0.0000       0.990483        26.9524 
 391   0.0000       1.005618        27.3643 
 392   0.0000       1.015570        27.6351 
 393   0.0000       1.022253        27.8169 
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 1084   0.0000       4.207086       114.4806 
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 1127   0.0000       4.404769       119.8599 
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 1207   0.0000       5.025986       136.7640 
 1208   0.0000       5.032426       136.9393 
 1209   0.0000       5.048223       137.3691 
 1210   0.0000       5.082287       138.2961 
 1211   0.0000       5.089436       138.4906 
 1212   0.0000       5.098307       138.7320 
 1213   0.0000       5.102328       138.8414 
 1214   0.0000       5.121316       139.3581 
 1215   0.0000       5.125247       139.4651 
 1216   0.0000       5.138205       139.8177 
 1217   0.0000       5.147088       140.0594 
 1218   0.0000       5.152049       140.1944 
 1219   0.0000       5.159092       140.3860 
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 1221   0.0000       5.183615       141.0533 
 1222   0.0000       5.188417       141.1840 
 1223   0.0000       5.204998       141.6352 
 1224   0.0000       5.213837       141.8757 
 1225   0.0000       5.224410       142.1634 
 1226   0.0000       5.236234       142.4852 
 1227   0.0000       5.244286       142.7043 
 1228   0.0000       5.249775       142.8536 
 1229   0.0000       5.255747       143.0161 
 1230   0.0000       5.268835       143.3723 
 1231   0.0000       5.271923       143.4563 
 1232   0.0000       5.276191       143.5725 
 1233   0.0000       5.281590       143.7194 
 1234   0.0000       5.298003       144.1660 
 1235   0.0000       5.300119       144.2236 
 1236   0.0000       5.302630       144.2919 
 1237   0.0000       5.314893       144.6256 
 1238   0.0000       5.319499       144.7509 
 1239   0.0000       5.328419       144.9937 
 1240   0.0000       5.338741       145.2745 
 1241   0.0000       5.359788       145.8473 
 1242   0.0000       5.364243       145.9685 
 1243   0.0000       5.375300       146.2694 
 1244   0.0000       5.384304       146.5144 
 1245   0.0000       5.393112       146.7540 
 1246   0.0000       5.403526       147.0374 
 1247   0.0000       5.406332       147.1138 
 1248   0.0000       5.408333       147.1682 
 1249   0.0000       5.415579       147.3654 
 1250   0.0000       5.422433       147.5519 
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 1253   0.0000       5.446479       148.2062 
 1254   0.0000       5.455224       148.4442 
 1255   0.0000       5.464416       148.6943 
 1256   0.0000       5.477571       149.0523 
 1257   0.0000       5.492590       149.4610 
 1258   0.0000       5.538725       150.7164 
 1259   0.0000       5.558571       151.2564 
 1260   0.0000      23.313296       634.3870 
 1261   0.0000      23.333332       634.9322 
 1262   0.0000      23.346167       635.2815 
 1263   0.0000      23.362443       635.7244 
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 1265   0.0000      23.443383       637.9269 
 1266   0.0000      23.532924       640.3634 
 1267   0.0000      23.584284       641.7610 
 1268   0.0000      23.596114       642.0829 
 1269   0.0000      23.613025       642.5431 
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 1273   0.0000      23.671737       644.1407 
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 1275   0.0000      23.685018       644.5021 
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 1280   0.0000      23.720009       645.4543 
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 1283   0.0000      23.752466       646.3375 
 1284   0.0000      23.768358       646.7699 
 1285   0.0000      23.779978       647.0861 
 1286   0.0000      23.792626       647.4303 
 1287   0.0000      23.798171       647.5812 
 1288   0.0000      23.806522       647.8084 
 1289   0.0000      23.947849       651.6541 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.222345
   1 C :   -0.107165
   2 C :   -0.164500
   3 C :   -0.179740
   4 C :   -0.093614
   5 H :    0.070963
   6 H :    0.086701
   7 H :    0.092996
   8 H :    0.059864
   9 H :    0.087534
  10 H :    0.072205
  11 H :    0.090336
  12 H :    0.078717
  13 H :    0.101842
  14 H :    0.022761
  15 C :   -0.119849
  16 C :   -0.120757
  17 C :   -0.177080
  18 C :   -0.165367
  19 C :   -0.196785
  20 H :    0.085338
  21 H :    0.080499
  22 H :    0.077171
  23 H :    0.084365
  24 H :    0.092099
  25 H :    0.042022
  26 H :    0.081376
  27 H :    0.073841
  28 H :    0.075167
  29 H :    0.090396
  30 C :   -0.168072
  31 C :   -0.154025
  32 C :   -0.168821
  33 C :   -0.137482
  34 C :   -0.237768
  35 H :    0.097634
  36 H :    0.082048
  37 H :    0.085019
  38 H :    0.092375
  39 H :    0.091928
  40 H :    0.093008
  41 H :    0.084840
  42 H :    0.081453
  43 H :    0.099846
  44 H :    0.064871
  45 C :   -0.148910
  46 C :   -0.174457
  47 C :   -0.215157
  48 C :   -0.097055
  49 C :   -0.205279
  50 H :    0.099938
  51 H :    0.057345
  52 H :    0.089648
  53 H :    0.094674
  54 H :    0.080556
  55 H :    0.100456
  56 H :    0.081525
  57 H :    0.079121
  58 H :    0.088253
  59 H :    0.067486
  60 C :   -0.140061
  61 C :   -0.152894
  62 C :   -0.179145
  63 C :   -0.117685
  64 C :   -0.151231
  65 H :    0.087739
  66 H :    0.075497
  67 H :    0.067599
  68 H :    0.083896
  69 H :    0.049795
  70 H :    0.075437
  71 H :    0.053559
  72 H :    0.080284
  73 H :    0.095808
  74 H :    0.066173
  75 C :   -0.120509
  76 C :   -0.214539
  77 C :   -0.074374
  78 C :   -0.145775
  79 C :   -0.149910
  80 H :    0.087906
  81 H :    0.076726
  82 H :    0.073779
  83 H :    0.047041
  84 H :    0.055257
  85 H :    0.064593
  86 H :    0.078728
  87 H :    0.066029
  88 H :    0.077674
  89 H :    0.078618
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.254066
   1 C :   -0.229669
   2 C :   -0.240703
   3 C :   -0.223551
   4 C :   -0.232130
   5 H :    0.105021
   6 H :    0.130213
   7 H :    0.120467
   8 H :    0.120844
   9 H :    0.122690
  10 H :    0.114139
  11 H :    0.114856
  12 H :    0.111310
  13 H :    0.128648
  14 H :    0.120796
  15 C :   -0.236785
  16 C :   -0.248646
  17 C :   -0.236533
  18 C :   -0.237860
  19 C :   -0.230959
  20 H :    0.120649
  21 H :    0.119586
  22 H :    0.123864
  23 H :    0.124564
  24 H :    0.118767
  25 H :    0.115591
  26 H :    0.115877
  27 H :    0.125804
  28 H :    0.127944
  29 H :    0.102046
  30 C :   -0.245826
  31 C :   -0.242511
  32 C :   -0.246236
  33 C :   -0.234370
  34 C :   -0.267485
  35 H :    0.119474
  36 H :    0.128233
  37 H :    0.121687
  38 H :    0.120613
  39 H :    0.127918
  40 H :    0.115691
  41 H :    0.124507
  42 H :    0.117040
  43 H :    0.124404
  44 H :    0.121555
  45 C :   -0.266121
  46 C :   -0.239758
  47 C :   -0.234972
  48 C :   -0.256435
  49 C :   -0.247815
  50 H :    0.130643
  51 H :    0.121803
  52 H :    0.122263
  53 H :    0.120444
  54 H :    0.120765
  55 H :    0.121196
  56 H :    0.122207
  57 H :    0.128518
  58 H :    0.122412
  59 H :    0.128128
  60 C :   -0.232916
  61 C :   -0.225505
  62 C :   -0.256851
  63 C :   -0.264664
  64 C :   -0.235606
  65 H :    0.115779
  66 H :    0.122492
  67 H :    0.118027
  68 H :    0.121804
  69 H :    0.123145
  70 H :    0.109562
  71 H :    0.132034
  72 H :    0.120319
  73 H :    0.115213
  74 H :    0.138080
  75 C :   -0.219052
  76 C :   -0.239096
  77 C :   -0.247624
  78 C :   -0.245696
  79 C :   -0.269126
  80 H :    0.130351
  81 H :    0.116873
  82 H :    0.119812
  83 H :    0.108100
  84 H :    0.117608
  85 H :    0.127706
  86 H :    0.127729
  87 H :    0.119983
  88 H :    0.133039
  89 H :    0.127734

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763536  s :     2.763536
      pz      :     1.036351  p :     3.040459
      px      :     0.991431
      py      :     1.012676
      dz2     :     0.045985  d :     0.408480
      dxz     :     0.101135
      dyz     :     0.064295
      dx2y2   :     0.091898
      dxy     :     0.105167
      f0      :     0.003180  f :     0.041591
      f+1     :     0.004650
      f-1     :     0.006145
      f+2     :     0.004310
      f-2     :     0.005914
      f+3     :     0.007519
      f-3     :     0.009873
  1 C s       :     2.772265  s :     2.772265
      pz      :     1.023790  p :     3.024373
      px      :     0.998119
      py      :     1.002463
      dz2     :     0.075629  d :     0.393339
      dxz     :     0.064345
      dyz     :     0.059894
      dx2y2   :     0.096069
      dxy     :     0.097402
      f0      :     0.004910  f :     0.039693
      f+1     :     0.003977
      f-1     :     0.002876
      f+2     :     0.006683
      f-2     :     0.005866
      f+3     :     0.006596
      f-3     :     0.008785
  2 C s       :     2.775855  s :     2.775855
      pz      :     1.020841  p :     3.041281
      px      :     1.000761
      py      :     1.019680
      dz2     :     0.049903  d :     0.383820
      dxz     :     0.081589
      dyz     :     0.073625
      dx2y2   :     0.091224
      dxy     :     0.087479
      f0      :     0.004011  f :     0.039747
      f+1     :     0.005051
      f-1     :     0.004579
      f+2     :     0.004649
      f-2     :     0.004306
      f+3     :     0.007785
      f-3     :     0.009365
  3 C s       :     2.794689  s :     2.794689
      pz      :     1.025921  p :     3.021013
      px      :     0.992969
      py      :     1.002123
      dz2     :     0.043712  d :     0.370998
      dxz     :     0.088711
      dyz     :     0.069360
      dx2y2   :     0.080335
      dxy     :     0.088881
      f0      :     0.003257  f :     0.036851
      f+1     :     0.004877
      f-1     :     0.004895
      f+2     :     0.004175
      f-2     :     0.004036
      f+3     :     0.008407
      f-3     :     0.007203
  4 C s       :     2.793443  s :     2.793443
      pz      :     1.026756  p :     3.026412
      px      :     1.000434
      py      :     0.999221
      dz2     :     0.075398  d :     0.374999
      dxz     :     0.054504
      dyz     :     0.055541
      dx2y2   :     0.105277
      dxy     :     0.084279
      f0      :     0.006914  f :     0.037276
      f+1     :     0.003050
      f-1     :     0.001450
      f+2     :     0.005156
      f-2     :     0.005457
      f+3     :     0.008135
      f-3     :     0.007115
  5 H s       :     0.820690  s :     0.820690
      pz      :     0.032197  p :     0.074289
      px      :     0.023895
      py      :     0.018197
  6 H s       :     0.821130  s :     0.821130
      pz      :     0.016777  p :     0.048656
      px      :     0.020162
      py      :     0.011718
  7 H s       :     0.818523  s :     0.818523
      pz      :     0.033241  p :     0.061010
      px      :     0.014225
      py      :     0.013545
  8 H s       :     0.820423  s :     0.820423
      pz      :     0.018588  p :     0.058732
      px      :     0.015107
      py      :     0.025038
  9 H s       :     0.818174  s :     0.818174
      pz      :     0.026943  p :     0.059136
      px      :     0.017576
      py      :     0.014617
 10 H s       :     0.819099  s :     0.819099
      pz      :     0.030473  p :     0.066762
      px      :     0.016301
      py      :     0.019988
 11 H s       :     0.827259  s :     0.827259
      pz      :     0.024355  p :     0.057885
      px      :     0.016604
      py      :     0.016925
 12 H s       :     0.825983  s :     0.825983
      pz      :     0.029136  p :     0.062707
      px      :     0.019683
      py      :     0.013888
 13 H s       :     0.823682  s :     0.823682
      pz      :     0.013851  p :     0.047670
      px      :     0.008508
      py      :     0.025312
 14 H s       :     0.814076  s :     0.814076
      pz      :     0.035741  p :     0.065129
      px      :     0.015212
      py      :     0.014176
 15 C s       :     2.750634  s :     2.750634
      pz      :     1.013197  p :     3.030182
      px      :     1.016690
      py      :     1.000295
      dz2     :     0.105622  d :     0.411832
      dxz     :     0.063642
      dyz     :     0.105796
      dx2y2   :     0.050415
      dxy     :     0.086356
      f0      :     0.008200  f :     0.044137
      f+1     :     0.006789
      f-1     :     0.008267
      f+2     :     0.006063
      f-2     :     0.007386
      f+3     :     0.004223
      f-3     :     0.003210
 16 C s       :     2.758979  s :     2.758979
      pz      :     1.009640  p :     3.019649
      px      :     1.009428
      py      :     1.000582
      dz2     :     0.072143  d :     0.425926
      dxz     :     0.099146
      dyz     :     0.108282
      dx2y2   :     0.062165
      dxy     :     0.084190
      f0      :     0.010595  f :     0.044092
      f+1     :     0.004881
      f-1     :     0.005873
      f+2     :     0.004857
      f-2     :     0.007164
      f+3     :     0.004280
      f-3     :     0.006443
 17 C s       :     2.781834  s :     2.781834
      pz      :     0.999353  p :     3.022036
      px      :     1.016017
      py      :     1.006666
      dz2     :     0.084903  d :     0.393815
      dxz     :     0.049443
      dyz     :     0.110967
      dx2y2   :     0.085081
      dxy     :     0.063421
      f0      :     0.006207  f :     0.038848
      f+1     :     0.007448
      f-1     :     0.005204
      f+2     :     0.004648
      f-2     :     0.004941
      f+3     :     0.003816
      f-3     :     0.006585
 18 C s       :     2.771404  s :     2.771404
      pz      :     1.003075  p :     3.032275
      px      :     1.014441
      py      :     1.014760
      dz2     :     0.086390  d :     0.393478
      dxz     :     0.088123
      dyz     :     0.068545
      dx2y2   :     0.071439
      dxy     :     0.078981
      f0      :     0.006230  f :     0.040703
      f+1     :     0.004174
      f-1     :     0.009042
      f+2     :     0.007046
      f-2     :     0.004262
      f+3     :     0.006419
      f-3     :     0.003530
 19 C s       :     2.759716  s :     2.759716
      pz      :     1.009192  p :     3.025674
      px      :     1.013469
      py      :     1.003012
      dz2     :     0.110616  d :     0.404618
      dxz     :     0.040396
      dyz     :     0.083806
      dx2y2   :     0.075388
      dxy     :     0.094412
      f0      :     0.005208  f :     0.040951
      f+1     :     0.004288
      f-1     :     0.008029
      f+2     :     0.005019
      f-2     :     0.006375
      f+3     :     0.003860
      f-3     :     0.008171
 20 H s       :     0.818776  s :     0.818776
      pz      :     0.015160  p :     0.060575
      px      :     0.021501
      py      :     0.023914
 21 H s       :     0.814886  s :     0.814886
      pz      :     0.015613  p :     0.065528
      px      :     0.033882
      py      :     0.016033
 22 H s       :     0.815919  s :     0.815919
      pz      :     0.017801  p :     0.060216
      px      :     0.025365
      py      :     0.017050
 23 H s       :     0.818328  s :     0.818328
      pz      :     0.018796  p :     0.057108
      px      :     0.017284
      py      :     0.021029
 24 H s       :     0.826327  s :     0.826327
      pz      :     0.022194  p :     0.054906
      px      :     0.011466
      py      :     0.021246
 25 H s       :     0.824701  s :     0.824701
      pz      :     0.012050  p :     0.059708
      px      :     0.031782
      py      :     0.015876
 26 H s       :     0.820481  s :     0.820481
      pz      :     0.014038  p :     0.063641
      px      :     0.020520
      py      :     0.029084
 27 H s       :     0.817624  s :     0.817624
      pz      :     0.017755  p :     0.056572
      px      :     0.027125
      py      :     0.011692
 28 H s       :     0.817222  s :     0.817222
      pz      :     0.012432  p :     0.054834
      px      :     0.025905
      py      :     0.016497
 29 H s       :     0.824717  s :     0.824717
      pz      :     0.035898  p :     0.073238
      px      :     0.019530
      py      :     0.017809
 30 C s       :     2.776614  s :     2.776614
      pz      :     1.016016  p :     3.026464
      px      :     1.004490
      py      :     1.005958
      dz2     :     0.050244  d :     0.402102
      dxz     :     0.095366
      dyz     :     0.079601
      dx2y2   :     0.095144
      dxy     :     0.081747
      f0      :     0.003147  f :     0.040646
      f+1     :     0.004831
      f-1     :     0.007489
      f+2     :     0.005752
      f-2     :     0.004296
      f+3     :     0.008321
      f-3     :     0.006809
 31 C s       :     2.778304  s :     2.778304
      pz      :     1.017023  p :     3.023655
      px      :     1.013636
      py      :     0.992996
      dz2     :     0.105618  d :     0.399760
      dxz     :     0.058749
      dyz     :     0.046470
      dx2y2   :     0.075703
      dxy     :     0.113221
      f0      :     0.004915  f :     0.040792
      f+1     :     0.005059
      f-1     :     0.002550
      f+2     :     0.006883
      f-2     :     0.007368
      f+3     :     0.005952
      f-3     :     0.008065
 32 C s       :     2.772935  s :     2.772935
      pz      :     1.024008  p :     3.032847
      px      :     1.023350
      py      :     0.985489
      dz2     :     0.044561  d :     0.399606
      dxz     :     0.079936
      dyz     :     0.100569
      dx2y2   :     0.090664
      dxy     :     0.083875
      f0      :     0.003738  f :     0.040849
      f+1     :     0.006801
      f-1     :     0.005079
      f+2     :     0.005232
      f-2     :     0.004805
      f+3     :     0.005890
      f-3     :     0.009303
 33 C s       :     2.773423  s :     2.773423
      pz      :     1.022668  p :     3.030625
      px      :     1.011567
      py      :     0.996390
      dz2     :     0.081649  d :     0.390116
      dxz     :     0.047947
      dyz     :     0.063403
      dx2y2   :     0.090988
      dxy     :     0.106129
      f0      :     0.006485  f :     0.040205
      f+1     :     0.001730
      f-1     :     0.004028
      f+2     :     0.004499
      f-2     :     0.007699
      f+3     :     0.007881
      f-3     :     0.007883
 34 C s       :     2.771403  s :     2.771403
      pz      :     1.011234  p :     3.036315
      px      :     1.020909
      py      :     1.004172
      dz2     :     0.056753  d :     0.415971
      dxz     :     0.076880
      dyz     :     0.095050
      dx2y2   :     0.085412
      dxy     :     0.101876
      f0      :     0.003476  f :     0.043795
      f+1     :     0.007131
      f-1     :     0.004271
      f+2     :     0.004347
      f-2     :     0.007361
      f+3     :     0.010628
      f-3     :     0.006582
 35 H s       :     0.820363  s :     0.820363
      pz      :     0.028335  p :     0.060163
      px      :     0.015195
      py      :     0.016633
 36 H s       :     0.818949  s :     0.818949
      pz      :     0.018557  p :     0.052818
      px      :     0.022676
      py      :     0.011585
 37 H s       :     0.822731  s :     0.822731
      pz      :     0.013201  p :     0.055581
      px      :     0.021826
      py      :     0.020555
 38 H s       :     0.821886  s :     0.821886
      pz      :     0.033512  p :     0.057501
      px      :     0.011970
      py      :     0.012019
 39 H s       :     0.819610  s :     0.819610
      pz      :     0.020237  p :     0.052472
      px      :     0.011283
      py      :     0.020952
 40 H s       :     0.821037  s :     0.821037
      pz      :     0.022977  p :     0.063272
      px      :     0.023713
      py      :     0.016582
 41 H s       :     0.816265  s :     0.816265
      pz      :     0.033143  p :     0.059229
      px      :     0.013089
      py      :     0.012996
 42 H s       :     0.821047  s :     0.821047
      pz      :     0.016448  p :     0.061913
      px      :     0.026706
      py      :     0.018760
 43 H s       :     0.821390  s :     0.821390
      pz      :     0.027329  p :     0.054206
      px      :     0.012565
      py      :     0.014312
 44 H s       :     0.822572  s :     0.822572
      pz      :     0.018604  p :     0.055873
      px      :     0.015068
      py      :     0.022201
 45 C s       :     2.768812  s :     2.768812
      pz      :     1.006904  p :     3.044230
      px      :     1.012694
      py      :     1.024633
      dz2     :     0.080501  d :     0.410418
      dxz     :     0.103249
      dyz     :     0.051623
      dx2y2   :     0.081462
      dxy     :     0.093583
      f0      :     0.004644  f :     0.042661
      f+1     :     0.008224
      f-1     :     0.005144
      f+2     :     0.003928
      f-2     :     0.008002
      f+3     :     0.008854
      f-3     :     0.003865
 46 C s       :     2.792867  s :     2.792867
      pz      :     0.985136  p :     3.020188
      px      :     1.017834
      py      :     1.017218
      dz2     :     0.094492  d :     0.388254
      dxz     :     0.071415
      dyz     :     0.075277
      dx2y2   :     0.097453
      dxy     :     0.049618
      f0      :     0.005979  f :     0.038448
      f+1     :     0.008252
      f-1     :     0.005318
      f+2     :     0.005513
      f-2     :     0.004103
      f+3     :     0.003736
      f-3     :     0.005547
 47 C s       :     2.794451  s :     2.794451
      pz      :     0.981782  p :     3.026337
      px      :     1.015129
      py      :     1.029425
      dz2     :     0.080238  d :     0.377156
      dxz     :     0.097612
      dyz     :     0.066747
      dx2y2   :     0.070163
      dxy     :     0.062397
      f0      :     0.007038  f :     0.037028
      f+1     :     0.006465
      f-1     :     0.004709
      f+2     :     0.004290
      f-2     :     0.005296
      f+3     :     0.003757
      f-3     :     0.005472
 48 C s       :     2.769565  s :     2.769565
      pz      :     1.006305  p :     3.027693
      px      :     1.009277
      py      :     1.012111
      dz2     :     0.075649  d :     0.415522
      dxz     :     0.088989
      dyz     :     0.092521
      dx2y2   :     0.069575
      dxy     :     0.088788
      f0      :     0.008479  f :     0.043655
      f+1     :     0.007428
      f-1     :     0.004090
      f+2     :     0.007616
      f-2     :     0.004109
      f+3     :     0.008051
      f-3     :     0.003882
 49 C s       :     2.779722  s :     2.779722
      pz      :     1.016045  p :     3.023817
      px      :     0.998603
      py      :     1.009168
      dz2     :     0.106054  d :     0.402645
      dxz     :     0.096284
      dyz     :     0.061430
      dx2y2   :     0.068291
      dxy     :     0.070585
      f0      :     0.007869  f :     0.041632
      f+1     :     0.007052
      f-1     :     0.006388
      f+2     :     0.006757
      f-2     :     0.006795
      f+3     :     0.002069
      f-3     :     0.004702
 50 H s       :     0.809270  s :     0.809270
      pz      :     0.012664  p :     0.060087
      px      :     0.017396
      py      :     0.030026
 51 H s       :     0.819209  s :     0.819209
      pz      :     0.025635  p :     0.058988
      px      :     0.017318
      py      :     0.016035
 52 H s       :     0.826583  s :     0.826583
      pz      :     0.013133  p :     0.051154
      px      :     0.010063
      py      :     0.027957
 53 H s       :     0.822683  s :     0.822683
      pz      :     0.012851  p :     0.056874
      px      :     0.029572
      py      :     0.014450
 54 H s       :     0.822160  s :     0.822160
      pz      :     0.013735  p :     0.057075
      px      :     0.012085
      py      :     0.031255
 55 H s       :     0.823239  s :     0.823239
      pz      :     0.019182  p :     0.055565
      px      :     0.019076
      py      :     0.017307
 56 H s       :     0.817961  s :     0.817961
      pz      :     0.014744  p :     0.059832
      px      :     0.020538
      py      :     0.024550
 57 H s       :     0.817477  s :     0.817477
      pz      :     0.020324  p :     0.054005
      px      :     0.011404
      py      :     0.022277
 58 H s       :     0.820823  s :     0.820823
      pz      :     0.011934  p :     0.056765
      px      :     0.027668
      py      :     0.017163
 59 H s       :     0.819465  s :     0.819465
      pz      :     0.010753  p :     0.052407
      px      :     0.011186
      py      :     0.030468
 60 C s       :     2.763726  s :     2.763726
      pz      :     1.004235  p :     3.026709
      px      :     0.998983
      py      :     1.023491
      dz2     :     0.097474  d :     0.400732
      dxz     :     0.107694
      dyz     :     0.064849
      dx2y2   :     0.064689
      dxy     :     0.066026
      f0      :     0.006568  f :     0.041748
      f+1     :     0.009096
      f-1     :     0.006693
      f+2     :     0.004208
      f-2     :     0.006838
      f+3     :     0.004083
      f-3     :     0.004263
 61 C s       :     2.777673  s :     2.777673
      pz      :     1.009061  p :     3.031507
      px      :     1.002123
      py      :     1.020323
      dz2     :     0.049931  d :     0.376723
      dxz     :     0.095174
      dyz     :     0.089592
      dx2y2   :     0.081628
      dxy     :     0.060397
      f0      :     0.007585  f :     0.039602
      f+1     :     0.010077
      f-1     :     0.001009
      f+2     :     0.005429
      f-2     :     0.005874
      f+3     :     0.003433
      f-3     :     0.006196
 62 C s       :     2.762990  s :     2.762990
      pz      :     1.008892  p :     3.023828
      px      :     0.994465
      py      :     1.020471
      dz2     :     0.113842  d :     0.425801
      dxz     :     0.100475
      dyz     :     0.068853
      dx2y2   :     0.034134
      dxy     :     0.108497
      f0      :     0.008585  f :     0.044231
      f+1     :     0.007064
      f-1     :     0.007169
      f+2     :     0.008950
      f-2     :     0.005772
      f+3     :     0.004993
      f-3     :     0.001698
 63 C s       :     2.758139  s :     2.758139
      pz      :     1.009973  p :     3.016094
      px      :     1.011609
      py      :     0.994511
      dz2     :     0.092373  d :     0.442606
      dxz     :     0.110601
      dyz     :     0.063949
      dx2y2   :     0.095281
      dxy     :     0.080402
      f0      :     0.007761  f :     0.047825
      f+1     :     0.008578
      f-1     :     0.005454
      f+2     :     0.006670
      f-2     :     0.006969
      f+3     :     0.004492
      f-3     :     0.007901
 64 C s       :     2.762770  s :     2.762770
      pz      :     0.998580  p :     3.023136
      px      :     1.017611
      py      :     1.006945
      dz2     :     0.084105  d :     0.405127
      dxz     :     0.092704
      dyz     :     0.085976
      dx2y2   :     0.062849
      dxy     :     0.079494
      f0      :     0.007797  f :     0.044574
      f+1     :     0.009297
      f-1     :     0.004459
      f+2     :     0.008733
      f-2     :     0.003409
      f+3     :     0.005973
      f-3     :     0.004907
 65 H s       :     0.818288  s :     0.818288
      pz      :     0.014605  p :     0.065933
      px      :     0.016807
      py      :     0.034521
 66 H s       :     0.818413  s :     0.818413
      pz      :     0.017213  p :     0.059095
      px      :     0.021437
      py      :     0.020445
 67 H s       :     0.817568  s :     0.817568
      pz      :     0.018666  p :     0.064404
      px      :     0.014481
      py      :     0.031257
 68 H s       :     0.819106  s :     0.819106
      pz      :     0.017933  p :     0.059091
      px      :     0.015028
      py      :     0.026130
 69 H s       :     0.818794  s :     0.818794
      pz      :     0.013013  p :     0.058061
      px      :     0.020424
      py      :     0.024624
 70 H s       :     0.827619  s :     0.827619
      pz      :     0.013946  p :     0.062818
      px      :     0.020874
      py      :     0.027998
 71 H s       :     0.817207  s :     0.817207
      pz      :     0.010785  p :     0.050759
      px      :     0.011790
      py      :     0.028183
 72 H s       :     0.819301  s :     0.819301
      pz      :     0.025769  p :     0.060381
      px      :     0.014917
      py      :     0.019694
 73 H s       :     0.819947  s :     0.819947
      pz      :     0.015533  p :     0.064840
      px      :     0.020659
      py      :     0.028648
 74 H s       :     0.807558  s :     0.807558
      pz      :     0.016558  p :     0.054362
      px      :     0.012695
      py      :     0.025108
 75 C s       :     2.765484  s :     2.765484
      pz      :     0.997674  p :     3.015913
      px      :     1.025955
      py      :     0.992285
      dz2     :     0.090866  d :     0.395594
      dxz     :     0.037754
      dyz     :     0.083154
      dx2y2   :     0.093098
      dxy     :     0.090722
      f0      :     0.004111  f :     0.042062
      f+1     :     0.002830
      f-1     :     0.006032
      f+2     :     0.006275
      f-2     :     0.008985
      f+3     :     0.005884
      f-3     :     0.007944
 76 C s       :     2.752577  s :     2.752577
      pz      :     1.024836  p :     3.039191
      px      :     1.023497
      py      :     0.990857
      dz2     :     0.052121  d :     0.404533
      dxz     :     0.096528
      dyz     :     0.078539
      dx2y2   :     0.111615
      dxy     :     0.065730
      f0      :     0.005348  f :     0.042795
      f+1     :     0.007280
      f-1     :     0.003639
      f+2     :     0.006302
      f-2     :     0.004532
      f+3     :     0.005829
      f-3     :     0.009866
 77 C s       :     2.748653  s :     2.748653
      pz      :     1.015648  p :     3.023485
      px      :     1.015050
      py      :     0.992787
      dz2     :     0.109527  d :     0.429473
      dxz     :     0.062400
      dyz     :     0.048525
      dx2y2   :     0.084693
      dxy     :     0.124329
      f0      :     0.006553  f :     0.046013
      f+1     :     0.004900
      f-1     :     0.002773
      f+2     :     0.007566
      f-2     :     0.008149
      f+3     :     0.007437
      f-3     :     0.008634
 78 C s       :     2.759521  s :     2.759521
      pz      :     1.000727  p :     3.008271
      px      :     1.010160
      py      :     0.997384
      dz2     :     0.066782  d :     0.431110
      dxz     :     0.083036
      dyz     :     0.098239
      dx2y2   :     0.103401
      dxy     :     0.079651
      f0      :     0.003948  f :     0.046793
      f+1     :     0.005033
      f-1     :     0.009221
      f+2     :     0.007457
      f-2     :     0.004809
      f+3     :     0.009056
      f-3     :     0.007270
 79 C s       :     2.750577  s :     2.750577
      pz      :     1.002623  p :     3.016256
      px      :     1.022164
      py      :     0.991469
      dz2     :     0.065641  d :     0.452609
      dxz     :     0.087477
      dyz     :     0.104936
      dx2y2   :     0.094837
      dxy     :     0.099719
      f0      :     0.004165  f :     0.049684
      f+1     :     0.009387
      f-1     :     0.005270
      f+2     :     0.005891
      f-2     :     0.007443
      f+3     :     0.010893
      f-3     :     0.006634
 80 H s       :     0.815681  s :     0.815681
      pz      :     0.030062  p :     0.053968
      px      :     0.010703
      py      :     0.013202
 81 H s       :     0.815789  s :     0.815789
      pz      :     0.016694  p :     0.067338
      px      :     0.031445
      py      :     0.019199
 82 H s       :     0.818742  s :     0.818742
      pz      :     0.022819  p :     0.061446
      px      :     0.023936
      py      :     0.014692
 83 H s       :     0.821440  s :     0.821440
      pz      :     0.020320  p :     0.070460
      px      :     0.017120
      py      :     0.033020
 84 H s       :     0.818030  s :     0.818030
      pz      :     0.035010  p :     0.064362
      px      :     0.014003
      py      :     0.015350
 85 H s       :     0.812971  s :     0.812971
      pz      :     0.014644  p :     0.059322
      px      :     0.021681
      py      :     0.022997
 86 H s       :     0.821968  s :     0.821968
      pz      :     0.024466  p :     0.050303
      px      :     0.010495
      py      :     0.015341
 87 H s       :     0.819882  s :     0.819882
      pz      :     0.018536  p :     0.060135
      px      :     0.027671
      py      :     0.013927
 88 H s       :     0.814692  s :     0.814692
      pz      :     0.017404  p :     0.052269
      px      :     0.012674
      py      :     0.022191
 89 H s       :     0.815835  s :     0.815835
      pz      :     0.026649  p :     0.056431
      px      :     0.015044
      py      :     0.014739


                      *****************************
                      * 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      6.2223     6.0000    -0.2223     3.8965     3.8965    -0.0000
  1 C      6.1072     6.0000    -0.1072     3.9204     3.9204     0.0000
  2 C      6.1645     6.0000    -0.1645     3.8752     3.8752     0.0000
  3 C      6.1797     6.0000    -0.1797     3.9040     3.9040     0.0000
  4 C      6.0936     6.0000    -0.0936     3.8570     3.8570    -0.0000
  5 H      0.9290     1.0000     0.0710     0.9734     0.9734    -0.0000
  6 H      0.9133     1.0000     0.0867     0.9766     0.9766     0.0000
  7 H      0.9070     1.0000     0.0930     0.9783     0.9783     0.0000
  8 H      0.9401     1.0000     0.0599     0.9854     0.9854     0.0000
  9 H      0.9125     1.0000     0.0875     0.9814     0.9814     0.0000
 10 H      0.9278     1.0000     0.0722     0.9756     0.9756    -0.0000
 11 H      0.9097     1.0000     0.0903     0.9739     0.9739     0.0000
 12 H      0.9213     1.0000     0.0787     0.9776     0.9776     0.0000
 13 H      0.8982     1.0000     0.1018     0.9724     0.9724     0.0000
 14 H      0.9772     1.0000     0.0228     1.0262     1.0262    -0.0000
 15 C      6.1198     6.0000    -0.1198     3.9381     3.9381    -0.0000
 16 C      6.1208     6.0000    -0.1208     3.8868     3.8868    -0.0000
 17 C      6.1771     6.0000    -0.1771     3.8945     3.8945    -0.0000
 18 C      6.1654     6.0000    -0.1654     3.8708     3.8708    -0.0000
 19 C      6.1968     6.0000    -0.1968     3.9129     3.9129    -0.0000
 20 H      0.9147     1.0000     0.0853     0.9726     0.9726    -0.0000
 21 H      0.9195     1.0000     0.0805     0.9829     0.9829    -0.0000
 22 H      0.9228     1.0000     0.0772     0.9756     0.9756    -0.0000
 23 H      0.9156     1.0000     0.0844     0.9797     0.9797    -0.0000
 24 H      0.9079     1.0000     0.0921     0.9732     0.9732    -0.0000
 25 H      0.9580     1.0000     0.0420     0.9747     0.9747     0.0000
 26 H      0.9186     1.0000     0.0814     0.9790     0.9790    -0.0000
 27 H      0.9262     1.0000     0.0738     0.9761     0.9761    -0.0000
 28 H      0.9248     1.0000     0.0752     0.9717     0.9717     0.0000
 29 H      0.9096     1.0000     0.0904     0.9798     0.9798    -0.0000
 30 C      6.1681     6.0000    -0.1681     3.8844     3.8844    -0.0000
 31 C      6.1540     6.0000    -0.1540     3.8937     3.8937    -0.0000
 32 C      6.1688     6.0000    -0.1688     3.9086     3.9086     0.0000
 33 C      6.1375     6.0000    -0.1375     3.8797     3.8797    -0.0000
 34 C      6.2378     6.0000    -0.2378     3.8672     3.8672    -0.0000
 35 H      0.9024     1.0000     0.0976     0.9648     0.9648    -0.0000
 36 H      0.9180     1.0000     0.0820     0.9728     0.9728     0.0000
 37 H      0.9150     1.0000     0.0850     0.9742     0.9742     0.0000
 38 H      0.9076     1.0000     0.0924     0.9683     0.9683    -0.0000
 39 H      0.9081     1.0000     0.0919     0.9683     0.9683    -0.0000
 40 H      0.9070     1.0000     0.0930     0.9791     0.9791     0.0000
 41 H      0.9152     1.0000     0.0848     0.9769     0.9769    -0.0000
 42 H      0.9185     1.0000     0.0815     0.9783     0.9783    -0.0000
 43 H      0.9002     1.0000     0.0998     0.9676     0.9676    -0.0000
 44 H      0.9351     1.0000     0.0649     0.9678     0.9678     0.0000
 45 C      6.1489     6.0000    -0.1489     3.8480     3.8480    -0.0000
 46 C      6.1745     6.0000    -0.1745     3.8872     3.8872     0.0000
 47 C      6.2152     6.0000    -0.2152     3.9228     3.9228    -0.0000
 48 C      6.0971     6.0000    -0.0971     3.8491     3.8491    -0.0000
 49 C      6.2053     6.0000    -0.2053     3.9265     3.9265    -0.0000
 50 H      0.9001     1.0000     0.0999     0.9760     0.9760     0.0000
 51 H      0.9427     1.0000     0.0573     0.9787     0.9787     0.0000
 52 H      0.9104     1.0000     0.0896     0.9697     0.9697     0.0000
 53 H      0.9053     1.0000     0.0947     0.9776     0.9776     0.0000
 54 H      0.9194     1.0000     0.0806     0.9780     0.9780    -0.0000
 55 H      0.8995     1.0000     0.1005     0.9699     0.9699    -0.0000
 56 H      0.9185     1.0000     0.0815     0.9756     0.9756     0.0000
 57 H      0.9209     1.0000     0.0791     0.9739     0.9739     0.0000
 58 H      0.9117     1.0000     0.0883     0.9793     0.9793     0.0000
 59 H      0.9325     1.0000     0.0675     0.9805     0.9805     0.0000
 60 C      6.1401     6.0000    -0.1401     3.9327     3.9327    -0.0000
 61 C      6.1529     6.0000    -0.1529     3.8918     3.8918     0.0000
 62 C      6.1791     6.0000    -0.1791     3.8697     3.8697     0.0000
 63 C      6.1177     6.0000    -0.1177     3.8706     3.8706     0.0000
 64 C      6.1512     6.0000    -0.1512     3.9473     3.9473    -0.0000
 65 H      0.9123     1.0000     0.0877     0.9770     0.9770    -0.0000
 66 H      0.9245     1.0000     0.0755     0.9797     0.9797    -0.0000
 67 H      0.9324     1.0000     0.0676     0.9881     0.9881     0.0000
 68 H      0.9161     1.0000     0.0839     0.9794     0.9794     0.0000
 69 H      0.9502     1.0000     0.0498     0.9768     0.9768     0.0000
 70 H      0.9246     1.0000     0.0754     0.9757     0.9757     0.0000
 71 H      0.9464     1.0000     0.0536     0.9789     0.9789     0.0000
 72 H      0.9197     1.0000     0.0803     0.9772     0.9772     0.0000
 73 H      0.9042     1.0000     0.0958     0.9737     0.9737    -0.0000
 74 H      0.9338     1.0000     0.0662     0.9799     0.9799    -0.0000
 75 C      6.1205     6.0000    -0.1205     3.9174     3.9174    -0.0000
 76 C      6.2145     6.0000    -0.2145     3.9194     3.9194     0.0000
 77 C      6.0744     6.0000    -0.0744     3.8268     3.8268    -0.0000
 78 C      6.1458     6.0000    -0.1458     3.9257     3.9257    -0.0000
 79 C      6.1499     6.0000    -0.1499     3.9350     3.9350     0.0000
 80 H      0.9121     1.0000     0.0879     0.9730     0.9730    -0.0000
 81 H      0.9233     1.0000     0.0767     0.9854     0.9854    -0.0000
 82 H      0.9262     1.0000     0.0738     0.9761     0.9761     0.0000
 83 H      0.9530     1.0000     0.0470     0.9756     0.9756     0.0000
 84 H      0.9447     1.0000     0.0553     0.9848     0.9848    -0.0000
 85 H      0.9354     1.0000     0.0646     0.9786     0.9786     0.0000
 86 H      0.9213     1.0000     0.0787     0.9729     0.9729    -0.0000
 87 H      0.9340     1.0000     0.0660     0.9773     0.9773    -0.0000
 88 H      0.9223     1.0000     0.0777     0.9718     0.9718    -0.0000
 89 H      0.9214     1.0000     0.0786     0.9756     0.9756     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9766 B(  0-C ,  4-C ) :   0.9557 B(  0-C ,  5-H ) :   0.9973 
B(  0-C ,  6-H ) :   0.9800 B(  1-C ,  2-C ) :   0.9780 B(  1-C ,  7-H ) :   0.9931 
B(  1-C ,  8-H ) :   0.9993 B(  2-C ,  3-C ) :   0.9572 B(  2-C ,  9-H ) :   0.9903 
B(  2-C , 10-H ) :   0.9951 B(  3-C ,  4-C ) :   0.9718 B(  3-C , 11-H ) :   0.9865 
B(  3-C , 12-H ) :   1.0045 B(  4-C , 13-H ) :   0.9752 B(  4-C , 14-H ) :   1.0133 
B( 15-C , 16-C ) :   0.9901 B( 15-C , 19-C ) :   0.9851 B( 15-C , 20-H ) :   0.9865 
B( 15-C , 21-H ) :   0.9918 B( 16-C , 17-C ) :   0.9563 B( 16-C , 22-H ) :   0.9938 
B( 16-C , 23-H ) :   0.9896 B( 17-C , 18-C ) :   0.9725 B( 17-C , 24-H ) :   0.9856 
B( 17-C , 25-H ) :   1.0030 B( 18-C , 19-C ) :   0.9542 B( 18-C , 26-H ) :   0.9930 
B( 18-C , 27-H ) :   0.9945 B( 19-C , 28-H ) :   1.0048 B( 19-C , 29-H ) :   1.0004 
B( 30-C , 31-C ) :   0.9711 B( 30-C , 34-C ) :   0.9677 B( 30-C , 35-H ) :   0.9869 
B( 30-C , 36-H ) :   0.9922 B( 31-C , 32-C ) :   0.9777 B( 31-C , 37-H ) :   0.9943 
B( 31-C , 38-H ) :   0.9882 B( 32-C , 33-C ) :   0.9780 B( 32-C , 39-H ) :   0.9896 
B( 32-C , 40-H ) :   0.9953 B( 33-C , 34-C ) :   0.9574 B( 33-C , 41-H ) :   0.9934 
B( 33-C , 42-H ) :   0.9960 B( 34-C , 43-H ) :   0.9868 B( 34-C , 44-H ) :   0.9941 
B( 45-C , 46-C ) :   0.9504 B( 45-C , 49-C ) :   0.9778 B( 45-C , 50-H ) :   0.9886 
B( 45-C , 51-H ) :   0.9894 B( 46-C , 47-C ) :   0.9830 B( 46-C , 52-H ) :   0.9919 
B( 46-C , 53-H ) :   0.9913 B( 47-C , 48-C ) :   0.9734 B( 47-C , 54-H ) :   0.9973 
B( 47-C , 55-H ) :   0.9876 B( 48-C , 49-C ) :   0.9596 B( 48-C , 56-H ) :   0.9950 
B( 48-C , 57-H ) :   0.9921 B( 49-C , 58-H ) :   0.9973 B( 49-C , 59-H ) :   0.9966 
B( 60-C , 61-C ) :   0.9777 B( 60-C , 64-C ) :   0.9953 B( 60-C , 65-H ) :   0.9925 
B( 60-C , 66-H ) :   0.9918 B( 61-C , 62-C ) :   0.9712 B( 61-C , 67-H ) :   0.9942 
B( 61-C , 68-H ) :   0.9818 B( 62-C , 63-C ) :   0.9483 B( 62-C , 69-H ) :   1.0035 
B( 62-C , 70-H ) :   0.9889 B( 63-C , 64-C ) :   0.9804 B( 63-C , 71-H ) :   0.9958 
B( 63-C , 72-H ) :   0.9934 B( 64-C , 73-H ) :   0.9826 B( 64-C , 74-H ) :   0.9959 
B( 75-C , 76-C ) :   0.9755 B( 75-C , 79-C ) :   0.9913 B( 75-C , 80-H ) :   0.9840 
B( 75-C , 81-H ) :   0.9946 B( 76-C , 77-C ) :   0.9386 B( 76-C , 82-H ) :   1.0024 
B( 76-C , 83-H ) :   1.0010 B( 77-C , 78-C ) :   0.9598 B( 77-C , 84-H ) :   1.0067 
B( 77-C , 85-H ) :   0.9988 B( 78-C , 79-C ) :   0.9923 B( 78-C , 86-H ) :   0.9952 
B( 78-C , 87-H ) :   0.9944 B( 79-C , 88-H ) :   0.9970 B( 79-C , 89-H ) :   0.9918 


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

Total SCF time: 0 days 0 hours 4 min 31 sec 

Total time                  ....     271.502 sec
Sum of individual times     ....     267.214 sec  ( 98.4%)

Fock matrix formation       ....     252.589 sec  ( 93.0%)
  Split-RI-J                ....      23.545 sec  (  9.3% of F)
  Chain of spheres X        ....     228.142 sec  ( 90.3% of F)
Diagonalization             ....       2.195 sec  (  0.8%)
Density matrix formation    ....       0.354 sec  (  0.1%)
Population analysis         ....       0.558 sec  (  0.2%)
Initial guess               ....       2.271 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.742 sec  (  0.6%)
SOSCF solution              ....       1.927 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 319.3 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 (    1.049 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 (    1.934 sec)
  Aux angular momentum 1               ... done (    3.016 sec)
  Aux angular momentum 2               ... done (    3.195 sec)
  Aux angular momentum 3               ... done (    2.071 sec)
  Aux angular momentum 4               ... done (    0.856 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.399 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4221 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     0.785 sec

IA-Transformation
Memory available                       ... 4221 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     7.160 sec

  Phase 2 completed in     8.663 sec
RI-Integral transformation completed in    20.071 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 =  1257.459 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.081518551 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                  ...    23917
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4091.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6442e-01 (  10.4 sec)
     CP-SCF ITERATION   1:   3.4902e-02 (  10.5 sec)
     CP-SCF ITERATION   2:   7.8107e-03 (  10.6 sec)
     CP-SCF ITERATION   3:   1.5898e-03 (  10.7 sec)
     CP-SCF ITERATION   4:   4.7543e-04 (  10.8 sec)
     CP-SCF ITERATION   5:   9.8333e-05 (  10.6 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                  ...   398675
Total number of batches                      ...     6277
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4430
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 :   -0.228809
   1 C :   -0.114998
   2 C :   -0.171446
   3 C :   -0.188309
   4 C :   -0.101166
   5 H :    0.074113
   6 H :    0.090544
   7 H :    0.096797
   8 H :    0.063762
   9 H :    0.091592
  10 H :    0.075821
  11 H :    0.094194
  12 H :    0.082723
  13 H :    0.105660
  14 H :    0.026410
  15 C :   -0.128181
  16 C :   -0.128630
  17 C :   -0.185449
  18 C :   -0.173039
  19 C :   -0.205010
  20 H :    0.089253
  21 H :    0.084773
  22 H :    0.081317
  23 H :    0.088375
  24 H :    0.096427
  25 H :    0.045304
  26 H :    0.085399
  27 H :    0.078331
  28 H :    0.079031
  29 H :    0.094336
  30 C :   -0.176979
  31 C :   -0.162474
  32 C :   -0.177350
  33 C :   -0.144768
  34 C :   -0.245304
  35 H :    0.101773
  36 H :    0.086322
  37 H :    0.089088
  38 H :    0.096211
  39 H :    0.095958
  40 H :    0.096978
  41 H :    0.088941
  42 H :    0.085365
  43 H :    0.104040
  44 H :    0.068778
  45 C :   -0.157588
  46 C :   -0.182262
  47 C :   -0.222755
  48 C :   -0.104705
  49 C :   -0.214193
  50 H :    0.104252
  51 H :    0.061928
  52 H :    0.093447
  53 H :    0.098538
  54 H :    0.084315
  55 H :    0.104060
  56 H :    0.085370
  57 H :    0.083135
  58 H :    0.092178
  59 H :    0.072026
  60 C :   -0.148449
  61 C :   -0.160254
  62 C :   -0.187019
  63 C :   -0.126316
  64 C :   -0.158784
  65 H :    0.091761
  66 H :    0.079314
  67 H :    0.071746
  68 H :    0.087967
  69 H :    0.053313
  70 H :    0.079676
  71 H :    0.057519
  72 H :    0.084408
  73 H :    0.099837
  74 H :    0.070087
  75 C :   -0.128077
  76 C :   -0.220954
  77 C :   -0.081968
  78 C :   -0.154453
  79 C :   -0.157885
  80 H :    0.091710
  81 H :    0.080607
  82 H :    0.077900
  83 H :    0.050403
  84 H :    0.059260
  85 H :    0.068513
  86 H :    0.082780
  87 H :    0.069723
  88 H :    0.081622
  89 H :    0.082563
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257026
   1 C :   -0.232941
   2 C :   -0.243942
   3 C :   -0.227508
   4 C :   -0.235896
   5 H :    0.106569
   6 H :    0.131961
   7 H :    0.122226
   8 H :    0.122461
   9 H :    0.124526
  10 H :    0.115686
  11 H :    0.116720
  12 H :    0.113052
  13 H :    0.130590
  14 H :    0.122546
  15 C :   -0.239716
  16 C :   -0.251709
  17 C :   -0.240514
  18 C :   -0.241282
  19 C :   -0.234478
  20 H :    0.122259
  21 H :    0.121257
  22 H :    0.125486
  23 H :    0.126303
  24 H :    0.120645
  25 H :    0.117133
  26 H :    0.117618
  27 H :    0.127611
  28 H :    0.129466
  29 H :    0.103815
  30 C :   -0.249420
  31 C :   -0.246092
  32 C :   -0.249683
  33 C :   -0.237848
  34 C :   -0.270880
  35 H :    0.121250
  36 H :    0.129949
  37 H :    0.123436
  38 H :    0.122370
  39 H :    0.129624
  40 H :    0.117460
  41 H :    0.126214
  42 H :    0.118730
  43 H :    0.126224
  44 H :    0.123096
  45 C :   -0.269193
  46 C :   -0.243672
  47 C :   -0.239015
  48 C :   -0.259276
  49 C :   -0.251521
  50 H :    0.132378
  51 H :    0.123456
  52 H :    0.124044
  53 H :    0.122308
  54 H :    0.122531
  55 H :    0.123039
  56 H :    0.123864
  57 H :    0.130190
  58 H :    0.124158
  59 H :    0.129828
  60 C :   -0.236024
  61 C :   -0.229332
  62 C :   -0.260137
  63 C :   -0.267607
  64 C :   -0.238814
  65 H :    0.117494
  66 H :    0.124159
  67 H :    0.119763
  68 H :    0.123572
  69 H :    0.124631
  70 H :    0.111265
  71 H :    0.133476
  72 H :    0.121986
  73 H :    0.117007
  74 H :    0.139535
  75 C :   -0.222644
  76 C :   -0.242286
  77 C :   -0.250422
  78 C :   -0.249064
  79 C :   -0.271826
  80 H :    0.132044
  81 H :    0.118553
  82 H :    0.121464
  83 H :    0.109588
  84 H :    0.119147
  85 H :    0.129253
  86 H :    0.129360
  87 H :    0.121504
  88 H :    0.134548
  89 H :    0.129340

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761798  s :     2.761798
      pz      :     1.028158  p :     3.013500
      px      :     0.982678
      py      :     1.002664
      dz2     :     0.051810  d :     0.434246
      dxz     :     0.106064
      dyz     :     0.069465
      dx2y2   :     0.096448
      dxy     :     0.110459
      f0      :     0.003948  f :     0.047482
      f+1     :     0.005492
      f-1     :     0.006826
      f+2     :     0.005093
      f-2     :     0.006880
      f+3     :     0.008468
      f-3     :     0.010774
  1 C s       :     2.770544  s :     2.770544
      pz      :     1.016115  p :     2.997928
      px      :     0.988290
      py      :     0.993522
      dz2     :     0.081061  d :     0.418970
      dxz     :     0.069430
      dyz     :     0.065414
      dx2y2   :     0.101208
      dxy     :     0.101858
      f0      :     0.005797  f :     0.045499
      f+1     :     0.004814
      f-1     :     0.003632
      f+2     :     0.007459
      f-2     :     0.006587
      f+3     :     0.007678
      f-3     :     0.009533
  2 C s       :     2.774167  s :     2.774167
      pz      :     1.013160  p :     3.014197
      px      :     0.991105
      py      :     1.009932
      dz2     :     0.055957  d :     0.410052
      dxz     :     0.086555
      dyz     :     0.078679
      dx2y2   :     0.096955
      dxy     :     0.091906
      f0      :     0.004754  f :     0.045525
      f+1     :     0.005988
      f-1     :     0.005417
      f+2     :     0.005477
      f-2     :     0.005013
      f+3     :     0.008727
      f-3     :     0.010150
  3 C s       :     2.792972  s :     2.792972
      pz      :     1.018544  p :     2.995087
      px      :     0.984148
      py      :     0.992394
      dz2     :     0.049654  d :     0.396969
      dxz     :     0.093604
      dyz     :     0.074321
      dx2y2   :     0.085635
      dxy     :     0.093754
      f0      :     0.003978  f :     0.042480
      f+1     :     0.005776
      f-1     :     0.005655
      f+2     :     0.004951
      f-2     :     0.004833
      f+3     :     0.009165
      f-3     :     0.008122
  4 C s       :     2.791760  s :     2.791760
      pz      :     1.018732  p :     2.999925
      px      :     0.990327
      py      :     0.990866
      dz2     :     0.081105  d :     0.401247
      dxz     :     0.059661
      dyz     :     0.061025
      dx2y2   :     0.109428
      dxy     :     0.090029
      f0      :     0.007806  f :     0.042964
      f+1     :     0.003830
      f-1     :     0.002230
      f+2     :     0.005818
      f-2     :     0.006182
      f+3     :     0.008923
      f-3     :     0.008175
  5 H s       :     0.813297  s :     0.813297
      pz      :     0.034605  p :     0.080134
      px      :     0.025846
      py      :     0.019683
  6 H s       :     0.813819  s :     0.813819
      pz      :     0.018506  p :     0.054220
      px      :     0.022409
      py      :     0.013304
  7 H s       :     0.811186  s :     0.811186
      pz      :     0.035956  p :     0.066589
      px      :     0.015702
      py      :     0.014930
  8 H s       :     0.813054  s :     0.813054
      pz      :     0.020323  p :     0.064484
      px      :     0.016743
      py      :     0.027418
  9 H s       :     0.810728  s :     0.810728
      pz      :     0.029222  p :     0.064746
      px      :     0.019382
      py      :     0.016142
 10 H s       :     0.811699  s :     0.811699
      pz      :     0.032969  p :     0.072615
      px      :     0.017910
      py      :     0.021736
 11 H s       :     0.819825  s :     0.819825
      pz      :     0.026495  p :     0.063454
      px      :     0.018332
      py      :     0.018627
 12 H s       :     0.818489  s :     0.818489
      pz      :     0.031605  p :     0.068460
      px      :     0.021578
      py      :     0.015277
 13 H s       :     0.816316  s :     0.816316
      pz      :     0.015449  p :     0.053094
      px      :     0.009863
      py      :     0.027782
 14 H s       :     0.806417  s :     0.806417
      pz      :     0.038717  p :     0.071036
      px      :     0.016658
      py      :     0.015662
 15 C s       :     2.748914  s :     2.748914
      pz      :     1.003180  p :     3.003715
      px      :     1.009037
      py      :     0.991498
      dz2     :     0.110126  d :     0.437016
      dxz     :     0.068645
      dyz     :     0.110782
      dx2y2   :     0.056215
      dxy     :     0.091249
      f0      :     0.009058  f :     0.050071
      f+1     :     0.007601
      f-1     :     0.009256
      f+2     :     0.006932
      f-2     :     0.008185
      f+3     :     0.005009
      f-3     :     0.004030
 16 C s       :     2.757218  s :     2.757218
      pz      :     1.000599  p :     2.993552
      px      :     1.001214
      py      :     0.991739
      dz2     :     0.077525  d :     0.450897
      dxz     :     0.103870
      dyz     :     0.112826
      dx2y2   :     0.067112
      dxy     :     0.089564
      f0      :     0.011389  f :     0.050042
      f+1     :     0.005750
      f-1     :     0.006834
      f+2     :     0.005589
      f-2     :     0.008152
      f+3     :     0.005147
      f-3     :     0.007181
 17 C s       :     2.780135  s :     2.780135
      pz      :     0.990464  p :     2.995934
      px      :     1.007611
      py      :     0.997858
      dz2     :     0.090315  d :     0.419788
      dxz     :     0.054838
      dyz     :     0.115416
      dx2y2   :     0.089861
      dxy     :     0.069357
      f0      :     0.007033  f :     0.044657
      f+1     :     0.008204
      f-1     :     0.006260
      f+2     :     0.005385
      f-2     :     0.005689
      f+3     :     0.004696
      f-3     :     0.007391
 18 C s       :     2.769704  s :     2.769704
      pz      :     0.993515  p :     3.005762
      px      :     1.006216
      py      :     1.006031
      dz2     :     0.091503  d :     0.419307
      dxz     :     0.092931
      dyz     :     0.073864
      dx2y2   :     0.076388
      dxy     :     0.084621
      f0      :     0.007110  f :     0.046510
      f+1     :     0.005010
      f-1     :     0.009860
      f+2     :     0.007759
      f-2     :     0.005163
      f+3     :     0.007312
      f-3     :     0.004296
 19 C s       :     2.757935  s :     2.757935
      pz      :     1.000740  p :     2.999606
      px      :     1.005452
      py      :     0.993414
      dz2     :     0.115224  d :     0.430134
      dxz     :     0.046008
      dyz     :     0.089250
      dx2y2   :     0.080235
      dxy     :     0.099416
      f0      :     0.006143  f :     0.046803
      f+1     :     0.004991
      f-1     :     0.008910
      f+2     :     0.005853
      f-2     :     0.007232
      f+3     :     0.004677
      f-3     :     0.008997
 20 H s       :     0.811538  s :     0.811538
      pz      :     0.016699  p :     0.066203
      px      :     0.023393
      py      :     0.026111
 21 H s       :     0.807654  s :     0.807654
      pz      :     0.016976  p :     0.071090
      px      :     0.036549
      py      :     0.017564
 22 H s       :     0.808589  s :     0.808589
      pz      :     0.019627  p :     0.065925
      px      :     0.027672
      py      :     0.018626
 23 H s       :     0.810994  s :     0.810994
      pz      :     0.020739  p :     0.062703
      px      :     0.018928
      py      :     0.023037
 24 H s       :     0.818828  s :     0.818828
      pz      :     0.024378  p :     0.060527
      px      :     0.012821
      py      :     0.023328
 25 H s       :     0.817164  s :     0.817164
      pz      :     0.013491  p :     0.065703
      px      :     0.034703
      py      :     0.017509
 26 H s       :     0.813066  s :     0.813066
      pz      :     0.015417  p :     0.069316
      px      :     0.022280
      py      :     0.031620
 27 H s       :     0.810116  s :     0.810116
      pz      :     0.019588  p :     0.062273
      px      :     0.029534
      py      :     0.013151
 28 H s       :     0.809924  s :     0.809924
      pz      :     0.013858  p :     0.060610
      px      :     0.028491
      py      :     0.018262
 29 H s       :     0.817380  s :     0.817380
      pz      :     0.038710  p :     0.078806
      px      :     0.020853
      py      :     0.019242
 30 C s       :     2.774916  s :     2.774916
      pz      :     1.007920  p :     3.000116
      px      :     0.995945
      py      :     0.996251
      dz2     :     0.055852  d :     0.427886
      dxz     :     0.100588
      dyz     :     0.084654
      dx2y2   :     0.099716
      dxy     :     0.087078
      f0      :     0.003935  f :     0.046502
      f+1     :     0.005634
      f-1     :     0.008239
      f+2     :     0.006608
      f-2     :     0.005325
      f+3     :     0.009126
      f-3     :     0.007635
 31 C s       :     2.776609  s :     2.776609
      pz      :     1.009110  p :     2.997540
      px      :     1.004384
      py      :     0.984046
      dz2     :     0.110314  d :     0.425333
      dxz     :     0.064416
      dyz     :     0.052004
      dx2y2   :     0.081127
      dxy     :     0.117471
      f0      :     0.005909  f :     0.046610
      f+1     :     0.005845
      f-1     :     0.003304
      f+2     :     0.007683
      f-2     :     0.008052
      f+3     :     0.006929
      f-3     :     0.008887
 32 C s       :     2.771238  s :     2.771238
      pz      :     1.015900  p :     3.006562
      px      :     1.013928
      py      :     0.976733
      dz2     :     0.049955  d :     0.425210
      dxz     :     0.085296
      dyz     :     0.105486
      dx2y2   :     0.095981
      dxy     :     0.088491
      f0      :     0.004503  f :     0.046674
      f+1     :     0.007477
      f-1     :     0.005814
      f+2     :     0.006396
      f-2     :     0.005668
      f+3     :     0.006750
      f-3     :     0.010065
 33 C s       :     2.771716  s :     2.771716
      pz      :     1.014857  p :     3.004079
      px      :     1.002634
      py      :     0.986587
      dz2     :     0.087203  d :     0.416053
      dxz     :     0.053398
      dyz     :     0.068724
      dx2y2   :     0.095546
      dxy     :     0.111182
      f0      :     0.007404  f :     0.046000
      f+1     :     0.002488
      f-1     :     0.004827
      f+2     :     0.005205
      f-2     :     0.008451
      f+3     :     0.008722
      f-3     :     0.008904
 34 C s       :     2.769691  s :     2.769691
      pz      :     1.003444  p :     3.009731
      px      :     1.010939
      py      :     0.995348
      dz2     :     0.062329  d :     0.441750
      dxz     :     0.082017
      dyz     :     0.100063
      dx2y2   :     0.089859
      dxy     :     0.107483
      f0      :     0.004285  f :     0.049708
      f+1     :     0.007892
      f-1     :     0.005115
      f+2     :     0.005083
      f-2     :     0.008400
      f+3     :     0.011399
      f-3     :     0.007534
 35 H s       :     0.812835  s :     0.812835
      pz      :     0.030738  p :     0.065915
      px      :     0.016833
      py      :     0.018344
 36 H s       :     0.811486  s :     0.811486
      pz      :     0.020481  p :     0.058564
      px      :     0.025050
      py      :     0.013034
 37 H s       :     0.815342  s :     0.815342
      pz      :     0.014634  p :     0.061223
      px      :     0.023963
      py      :     0.022625
 38 H s       :     0.814452  s :     0.814452
      pz      :     0.036372  p :     0.063178
      px      :     0.013373
      py      :     0.013433
 39 H s       :     0.812304  s :     0.812304
      pz      :     0.022269  p :     0.058072
      px      :     0.012653
      py      :     0.023150
 40 H s       :     0.813659  s :     0.813659
      pz      :     0.024844  p :     0.068881
      px      :     0.025824
      py      :     0.018213
 41 H s       :     0.808855  s :     0.808855
      pz      :     0.036023  p :     0.064931
      px      :     0.014492
      py      :     0.014416
 42 H s       :     0.813643  s :     0.813643
      pz      :     0.018021  p :     0.067627
      px      :     0.029075
      py      :     0.020531
 43 H s       :     0.813975  s :     0.813975
      pz      :     0.029734  p :     0.059802
      px      :     0.014076
      py      :     0.015991
 44 H s       :     0.815046  s :     0.815046
      pz      :     0.020509  p :     0.061858
      px      :     0.016741
      py      :     0.024608
 45 C s       :     2.767116  s :     2.767116
      pz      :     0.998010  p :     3.017154
      px      :     1.002991
      py      :     1.016152
      dz2     :     0.085472  d :     0.436334
      dxz     :     0.108559
      dyz     :     0.057208
      dx2y2   :     0.086264
      dxy     :     0.098831
      f0      :     0.005392  f :     0.048590
      f+1     :     0.009162
      f-1     :     0.005864
      f+2     :     0.004807
      f-2     :     0.008913
      f+3     :     0.009699
      f-3     :     0.004752
 46 C s       :     2.791174  s :     2.791174
      pz      :     0.975816  p :     2.994393
      px      :     1.009243
      py      :     1.009334
      dz2     :     0.099826  d :     0.413933
      dxz     :     0.076332
      dyz     :     0.080136
      dx2y2   :     0.101982
      dxy     :     0.055658
      f0      :     0.007078  f :     0.044172
      f+1     :     0.008978
      f-1     :     0.006053
      f+2     :     0.006205
      f-2     :     0.004849
      f+3     :     0.004517
      f-3     :     0.006491
 47 C s       :     2.792738  s :     2.792738
      pz      :     0.972534  p :     3.000419
      px      :     1.005951
      py      :     1.021934
      dz2     :     0.086031  d :     0.403138
      dxz     :     0.101883
      dyz     :     0.071891
      dx2y2   :     0.075709
      dxy     :     0.067624
      f0      :     0.008088  f :     0.042720
      f+1     :     0.007314
      f-1     :     0.005439
      f+2     :     0.005030
      f-2     :     0.005987
      f+3     :     0.004531
      f-3     :     0.006332
 48 C s       :     2.767809  s :     2.767809
      pz      :     0.997347  p :     3.001204
      px      :     0.999557
      py      :     1.004300
      dz2     :     0.080894  d :     0.440719
      dxz     :     0.093769
      dyz     :     0.097503
      dx2y2   :     0.074862
      dxy     :     0.093691
      f0      :     0.009207  f :     0.049544
      f+1     :     0.008326
      f-1     :     0.004983
      f+2     :     0.008413
      f-2     :     0.005004
      f+3     :     0.008841
      f-3     :     0.004769
 49 C s       :     2.778030  s :     2.778030
      pz      :     1.005923  p :     2.997466
      px      :     0.989954
      py      :     1.001590
      dz2     :     0.110412  d :     0.428539
      dxz     :     0.101681
      dyz     :     0.066686
      dx2y2   :     0.073893
      dxy     :     0.075866
      f0      :     0.008632  f :     0.047486
      f+1     :     0.008133
      f-1     :     0.007163
      f+2     :     0.007612
      f-2     :     0.007590
      f+3     :     0.002844
      f-3     :     0.005513
 50 H s       :     0.801861  s :     0.801861
      pz      :     0.014117  p :     0.065761
      px      :     0.019071
      py      :     0.032573
 51 H s       :     0.811708  s :     0.811708
      pz      :     0.028107  p :     0.064836
      px      :     0.019045
      py      :     0.017684
 52 H s       :     0.819173  s :     0.819173
      pz      :     0.014789  p :     0.056783
      px      :     0.011434
      py      :     0.030560
 53 H s       :     0.815232  s :     0.815232
      pz      :     0.014336  p :     0.062460
      px      :     0.032177
      py      :     0.015947
 54 H s       :     0.814711  s :     0.814711
      pz      :     0.015314  p :     0.062757
      px      :     0.013483
      py      :     0.033961
 55 H s       :     0.815918  s :     0.815918
      pz      :     0.021084  p :     0.061043
      px      :     0.021047
      py      :     0.018912
 56 H s       :     0.810652  s :     0.810652
      pz      :     0.016285  p :     0.065484
      px      :     0.022483
      py      :     0.026716
 57 H s       :     0.810161  s :     0.810161
      pz      :     0.022463  p :     0.059649
      px      :     0.012790
      py      :     0.024396
 58 H s       :     0.813371  s :     0.813371
      pz      :     0.013438  p :     0.062472
      px      :     0.030181
      py      :     0.018853
 59 H s       :     0.811953  s :     0.811953
      pz      :     0.012227  p :     0.058219
      px      :     0.012729
      py      :     0.033263
 60 C s       :     2.761974  s :     2.761974
      pz      :     0.994595  p :     3.000563
      px      :     0.990044
      py      :     1.015924
      dz2     :     0.102451  d :     0.425926
      dxz     :     0.111998
      dyz     :     0.069916
      dx2y2   :     0.070310
      dxy     :     0.071252
      f0      :     0.007608  f :     0.047561
      f+1     :     0.009838
      f-1     :     0.007541
      f+2     :     0.005039
      f-2     :     0.007557
      f+3     :     0.004925
      f-3     :     0.005053
 61 C s       :     2.775990  s :     2.775990
      pz      :     0.999979  p :     3.005061
      px      :     0.992260
      py      :     1.012821
      dz2     :     0.055440  d :     0.402946
      dxz     :     0.100704
      dyz     :     0.094458
      dx2y2   :     0.086904
      dxy     :     0.065439
      f0      :     0.008296  f :     0.045335
      f+1     :     0.010898
      f-1     :     0.001706
      f+2     :     0.006580
      f-2     :     0.006663
      f+3     :     0.004282
      f-3     :     0.006910
 62 C s       :     2.761213  s :     2.761213
      pz      :     0.998752  p :     2.997468
      px      :     0.985757
      py      :     1.012959
      dz2     :     0.118092  d :     0.451289
      dxz     :     0.106056
      dyz     :     0.073736
      dx2y2   :     0.040076
      dxy     :     0.113329
      f0      :     0.009350  f :     0.050167
      f+1     :     0.008296
      f-1     :     0.007888
      f+2     :     0.009695
      f-2     :     0.006667
      f+3     :     0.005815
      f-3     :     0.002457
 63 C s       :     2.756339  s :     2.756339
      pz      :     1.001116  p :     2.990068
      px      :     1.001547
      py      :     0.987405
      dz2     :     0.097316  d :     0.467376
      dxz     :     0.115180
      dyz     :     0.069316
      dx2y2   :     0.100449
      dxy     :     0.085115
      f0      :     0.008495  f :     0.053824
      f+1     :     0.009618
      f-1     :     0.006291
      f+2     :     0.007551
      f-2     :     0.007729
      f+3     :     0.005476
      f-3     :     0.008664
 64 C s       :     2.761018  s :     2.761018
      pz      :     0.989278  p :     2.996950
      px      :     1.008106
      py      :     0.999566
      dz2     :     0.089568  d :     0.430405
      dxz     :     0.096882
      dyz     :     0.090896
      dx2y2   :     0.068728
      dxy     :     0.084332
      f0      :     0.008806  f :     0.050442
      f+1     :     0.010060
      f-1     :     0.005352
      f+2     :     0.009488
      f-2     :     0.004127
      f+3     :     0.006896
      f-3     :     0.005713
 65 H s       :     0.811003  s :     0.811003
      pz      :     0.015985  p :     0.071503
      px      :     0.018289
      py      :     0.037229
 66 H s       :     0.811119  s :     0.811119
      pz      :     0.018928  p :     0.064723
      px      :     0.023505
      py      :     0.022289
 67 H s       :     0.810164  s :     0.810164
      pz      :     0.020409  p :     0.070073
      px      :     0.015918
      py      :     0.033746
 68 H s       :     0.811746  s :     0.811746
      pz      :     0.019749  p :     0.064682
      px      :     0.016555
      py      :     0.028378
 69 H s       :     0.811332  s :     0.811332
      pz      :     0.014574  p :     0.064037
      px      :     0.022622
      py      :     0.026841
 70 H s       :     0.820129  s :     0.820129
      pz      :     0.015390  p :     0.068606
      px      :     0.022829
      py      :     0.030387
 71 H s       :     0.809930  s :     0.809930
      pz      :     0.012245  p :     0.056594
      px      :     0.013349
      py      :     0.031000
 72 H s       :     0.811963  s :     0.811963
      pz      :     0.028131  p :     0.066051
      px      :     0.016467
      py      :     0.021453
 73 H s       :     0.812728  s :     0.812728
      pz      :     0.017007  p :     0.070265
      px      :     0.022445
      py      :     0.030813
 74 H s       :     0.800406  s :     0.800406
      pz      :     0.018413  p :     0.060059
      px      :     0.014130
      py      :     0.027517
 75 C s       :     2.763760  s :     2.763760
      pz      :     0.989886  p :     2.989995
      px      :     1.017218
      py      :     0.982891
      dz2     :     0.095747  d :     0.421021
      dxz     :     0.043410
      dyz     :     0.088369
      dx2y2   :     0.097583
      dxy     :     0.095912
      f0      :     0.005009  f :     0.047868
      f+1     :     0.003556
      f-1     :     0.006922
      f+2     :     0.007036
      f-2     :     0.009728
      f+3     :     0.006722
      f-3     :     0.008895
 76 C s       :     2.750841  s :     2.750841
      pz      :     1.015930  p :     3.011967
      px      :     1.014090
      py      :     0.981947
      dz2     :     0.057355  d :     0.430763
      dxz     :     0.101592
      dyz     :     0.084116
      dx2y2   :     0.116955
      dxy     :     0.070745
      f0      :     0.006111  f :     0.048715
      f+1     :     0.007990
      f-1     :     0.004369
      f+2     :     0.007574
      f-2     :     0.005340
      f+3     :     0.006669
      f-3     :     0.010663
 77 C s       :     2.746867  s :     2.746867
      pz      :     1.007463  p :     2.996556
      px      :     1.005437
      py      :     0.983656
      dz2     :     0.114449  d :     0.454984
      dxz     :     0.067969
      dyz     :     0.054066
      dx2y2   :     0.090032
      dxy     :     0.128469
      f0      :     0.007571  f :     0.052016
      f+1     :     0.005708
      f-1     :     0.003551
      f+2     :     0.008354
      f-2     :     0.008848
      f+3     :     0.008490
      f-3     :     0.009494
 78 C s       :     2.757764  s :     2.757764
      pz      :     0.992941  p :     2.982532
      px      :     1.001594
      py      :     0.987998
      dz2     :     0.071882  d :     0.456032
      dxz     :     0.088449
      dyz     :     0.102833
      dx2y2   :     0.107964
      dxy     :     0.084903
      f0      :     0.004769  f :     0.052737
      f+1     :     0.005811
      f-1     :     0.010009
      f+2     :     0.008371
      f-2     :     0.005796
      f+3     :     0.009891
      f-3     :     0.008091
 79 C s       :     2.748751  s :     2.748751
      pz      :     0.994682  p :     2.990232
      px      :     1.012467
      py      :     0.983083
      dz2     :     0.070808  d :     0.477096
      dxz     :     0.092578
      dyz     :     0.109715
      dx2y2   :     0.099029
      dxy     :     0.104965
      f0      :     0.004988  f :     0.055747
      f+1     :     0.010179
      f-1     :     0.006098
      f+2     :     0.006700
      f-2     :     0.008561
      f+3     :     0.011661
      f-3     :     0.007560
 80 H s       :     0.808444  s :     0.808444
      pz      :     0.032749  p :     0.059512
      px      :     0.012057
      py      :     0.014705
 81 H s       :     0.808508  s :     0.808508
      pz      :     0.018105  p :     0.072939
      px      :     0.034018
      py      :     0.020815
 82 H s       :     0.811267  s :     0.811267
      pz      :     0.024820  p :     0.067269
      px      :     0.026297
      py      :     0.016152
 83 H s       :     0.814056  s :     0.814056
      pz      :     0.021975  p :     0.076356
      px      :     0.018553
      py      :     0.035828
 84 H s       :     0.810599  s :     0.810599
      pz      :     0.038044  p :     0.070254
      px      :     0.015429
      py      :     0.016781
 85 H s       :     0.805549  s :     0.805549
      pz      :     0.016142  p :     0.065198
      px      :     0.023815
      py      :     0.025240
 86 H s       :     0.814663  s :     0.814663
      pz      :     0.026883  p :     0.055978
      px      :     0.011958
      py      :     0.017137
 87 H s       :     0.812579  s :     0.812579
      pz      :     0.020285  p :     0.065917
      px      :     0.030281
      py      :     0.015351
 88 H s       :     0.807492  s :     0.807492
      pz      :     0.019182  p :     0.057960
      px      :     0.014226
      py      :     0.024552
 89 H s       :     0.808594  s :     0.808594
      pz      :     0.029055  p :     0.062066
      px      :     0.016626
      py      :     0.016385


                      *****************************
                      * 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      6.2288     6.0000    -0.2288     4.0075     3.6842     0.3233
  1 C      6.1150     6.0000    -0.1150     4.0251     3.7075     0.3176
  2 C      6.1714     6.0000    -0.1714     3.9855     3.6625     0.3230
  3 C      6.1883     6.0000    -0.1883     4.0164     3.6846     0.3318
  4 C      6.1012     6.0000    -0.1012     3.9652     3.6345     0.3307
  5 H      0.9259     1.0000     0.0741     0.9848     0.9334     0.0514
  6 H      0.9095     1.0000     0.0905     0.9859     0.9296     0.0564
  7 H      0.9032     1.0000     0.0968     0.9872     0.9369     0.0504
  8 H      0.9362     1.0000     0.0638     0.9954     0.9416     0.0538
  9 H      0.9084     1.0000     0.0916     0.9907     0.9389     0.0518
 10 H      0.9242     1.0000     0.0758     0.9863     0.9341     0.0522
 11 H      0.9058     1.0000     0.0942     0.9832     0.9314     0.0518
 12 H      0.9173     1.0000     0.0827     0.9869     0.9357     0.0512
 13 H      0.8943     1.0000     0.1057     0.9812     0.9257     0.0555
 14 H      0.9736     1.0000     0.0264     1.0373     0.9818     0.0556
 15 C      6.1282     6.0000    -0.1282     4.0433     3.7341     0.3092
 16 C      6.1286     6.0000    -0.1286     3.9935     3.6800     0.3136
 17 C      6.1854     6.0000    -0.1854     4.0072     3.6765     0.3307
 18 C      6.1730     6.0000    -0.1730     3.9815     3.6599     0.3217
 19 C      6.2050     6.0000    -0.2050     4.0247     3.7041     0.3207
 20 H      0.9107     1.0000     0.0893     0.9820     0.9318     0.0501
 21 H      0.9152     1.0000     0.0848     0.9918     0.9436     0.0482
 22 H      0.9187     1.0000     0.0813     0.9852     0.9343     0.0509
 23 H      0.9116     1.0000     0.0884     0.9889     0.9372     0.0517
 24 H      0.9036     1.0000     0.0964     0.9820     0.9296     0.0524
 25 H      0.9547     1.0000     0.0453     0.9870     0.9296     0.0573
 26 H      0.9146     1.0000     0.0854     0.9882     0.9383     0.0499
 27 H      0.9217     1.0000     0.0783     0.9853     0.9330     0.0523
 28 H      0.9210     1.0000     0.0790     0.9816     0.9269     0.0547
 29 H      0.9057     1.0000     0.0943     0.9885     0.9413     0.0473
 30 C      6.1770     6.0000    -0.1770     3.9993     3.6707     0.3285
 31 C      6.1625     6.0000    -0.1625     4.0036     3.6797     0.3239
 32 C      6.1773     6.0000    -0.1773     4.0196     3.6969     0.3227
 33 C      6.1448     6.0000    -0.1448     3.9877     3.6667     0.3210
 34 C      6.2453     6.0000    -0.2453     3.9830     3.6544     0.3286
 35 H      0.8982     1.0000     0.1018     0.9736     0.9221     0.0515
 36 H      0.9137     1.0000     0.0863     0.9822     0.9282     0.0540
 37 H      0.9109     1.0000     0.0891     0.9834     0.9308     0.0526
 38 H      0.9038     1.0000     0.0962     0.9775     0.9251     0.0523
 39 H      0.9040     1.0000     0.0960     0.9773     0.9237     0.0536
 40 H      0.9030     1.0000     0.0970     0.9878     0.9378     0.0500
 41 H      0.9111     1.0000     0.0889     0.9861     0.9343     0.0519
 42 H      0.9146     1.0000     0.0854     0.9880     0.9362     0.0518
 43 H      0.8960     1.0000     0.1040     0.9761     0.9239     0.0521
 44 H      0.9312     1.0000     0.0688     0.9783     0.9226     0.0556
 45 C      6.1576     6.0000    -0.1576     3.9630     3.6371     0.3259
 46 C      6.1823     6.0000    -0.1823     3.9999     3.6698     0.3301
 47 C      6.2228     6.0000    -0.2228     4.0353     3.7033     0.3320
 48 C      6.1047     6.0000    -0.1047     3.9548     3.6395     0.3153
 49 C      6.2142     6.0000    -0.2142     4.0412     3.7091     0.3321
 50 H      0.8957     1.0000     0.1043     0.9844     0.9341     0.0503
 51 H      0.9381     1.0000     0.0619     0.9886     0.9352     0.0534
 52 H      0.9066     1.0000     0.0934     0.9792     0.9241     0.0551
 53 H      0.9015     1.0000     0.0985     0.9866     0.9342     0.0524
 54 H      0.9157     1.0000     0.0843     0.9875     0.9335     0.0540
 55 H      0.8959     1.0000     0.1041     0.9789     0.9257     0.0532
 56 H      0.9146     1.0000     0.0854     0.9851     0.9333     0.0518
 57 H      0.9169     1.0000     0.0831     0.9834     0.9300     0.0534
 58 H      0.9078     1.0000     0.0922     0.9880     0.9351     0.0529
 59 H      0.9280     1.0000     0.0720     0.9897     0.9344     0.0553
 60 C      6.1484     6.0000    -0.1484     4.0391     3.7253     0.3138
 61 C      6.1603     6.0000    -0.1603     4.0008     3.6769     0.3239
 62 C      6.1870     6.0000    -0.1870     3.9807     3.6556     0.3251
 63 C      6.1263     6.0000    -0.1263     3.9777     3.6612     0.3165
 64 C      6.1588     6.0000    -0.1588     4.0515     3.7383     0.3132
 65 H      0.9082     1.0000     0.0918     0.9860     0.9378     0.0482
 66 H      0.9207     1.0000     0.0793     0.9894     0.9376     0.0518
 67 H      0.9283     1.0000     0.0717     0.9976     0.9470     0.0506
 68 H      0.9120     1.0000     0.0880     0.9887     0.9368     0.0519
 69 H      0.9467     1.0000     0.0533     0.9881     0.9313     0.0567
 70 H      0.9203     1.0000     0.0797     0.9850     0.9342     0.0508
 71 H      0.9425     1.0000     0.0575     0.9894     0.9321     0.0574
 72 H      0.9156     1.0000     0.0844     0.9863     0.9359     0.0505
 73 H      0.9002     1.0000     0.0998     0.9823     0.9347     0.0476
 74 H      0.9299     1.0000     0.0701     0.9898     0.9355     0.0543
 75 C      6.1281     6.0000    -0.1281     4.0213     3.7070     0.3143
 76 C      6.2210     6.0000    -0.2210     4.0291     3.7077     0.3214
 77 C      6.0820     6.0000    -0.0820     3.9333     3.6200     0.3133
 78 C      6.1545     6.0000    -0.1545     4.0324     3.7146     0.3177
 79 C      6.1579     6.0000    -0.1579     4.0400     3.7288     0.3112
 80 H      0.9083     1.0000     0.0917     0.9823     0.9296     0.0527
 81 H      0.9194     1.0000     0.0806     0.9947     0.9454     0.0493
 82 H      0.9221     1.0000     0.0779     0.9855     0.9328     0.0527
 83 H      0.9496     1.0000     0.0504     0.9872     0.9337     0.0536
 84 H      0.9407     1.0000     0.0593     0.9953     0.9428     0.0525
 85 H      0.9315     1.0000     0.0685     0.9892     0.9355     0.0537
 86 H      0.9172     1.0000     0.0828     0.9822     0.9283     0.0539
 87 H      0.9303     1.0000     0.0697     0.9876     0.9348     0.0528
 88 H      0.9184     1.0000     0.0816     0.9813     0.9276     0.0537
 89 H      0.9174     1.0000     0.0826     0.9849     0.9327     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9140 B(  0-C ,  4-C ) :   0.8944 B(  0-C ,  5-H ) :   0.9579 
B(  0-C ,  6-H ) :   0.9347 B(  1-C ,  2-C ) :   0.9145 B(  1-C ,  7-H ) :   0.9530 
B(  1-C ,  8-H ) :   0.9565 B(  2-C ,  3-C ) :   0.8924 B(  2-C ,  9-H ) :   0.9493 
B(  2-C , 10-H ) :   0.9543 B(  3-C ,  4-C ) :   0.9021 B(  3-C , 11-H ) :   0.9456 
B(  3-C , 12-H ) :   0.9635 B(  4-C , 13-H ) :   0.9301 B(  4-C , 14-H ) :   0.9698 
B( 15-C , 16-C ) :   0.9308 B( 15-C , 19-C ) :   0.9223 B( 15-C , 20-H ) :   0.9471 
B( 15-C , 21-H ) :   0.9539 B( 16-C , 17-C ) :   0.8929 B( 16-C , 22-H ) :   0.9537 
B( 16-C , 23-H ) :   0.9486 B( 17-C , 18-C ) :   0.9083 B( 17-C , 24-H ) :   0.9435 
B( 17-C , 25-H ) :   0.9585 B( 18-C , 19-C ) :   0.8923 B( 18-C , 26-H ) :   0.9533 
B( 18-C , 27-H ) :   0.9521 B( 19-C , 28-H ) :   0.9610 B( 19-C , 29-H ) :   0.9631 
B( 30-C , 31-C ) :   0.9057 B( 30-C , 34-C ) :   0.9074 B( 30-C , 35-H ) :   0.9451 
B( 30-C , 36-H ) :   0.9488 B( 31-C , 32-C ) :   0.9165 B( 31-C , 37-H ) :   0.9521 
B( 31-C , 38-H ) :   0.9461 B( 32-C , 33-C ) :   0.9140 B( 32-C , 39-H ) :   0.9463 
B( 32-C , 40-H ) :   0.9552 B( 33-C , 34-C ) :   0.8940 B( 33-C , 41-H ) :   0.9519 
B( 33-C , 42-H ) :   0.9549 B( 34-C , 43-H ) :   0.9445 B( 34-C , 44-H ) :   0.9499 
B( 45-C , 46-C ) :   0.8898 B( 45-C , 49-C ) :   0.9137 B( 45-C , 50-H ) :   0.9477 
B( 45-C , 51-H ) :   0.9469 B( 46-C , 47-C ) :   0.9159 B( 46-C , 52-H ) :   0.9477 
B( 46-C , 53-H ) :   0.9493 B( 47-C , 48-C ) :   0.9106 B( 47-C , 54-H ) :   0.9539 
B( 47-C , 55-H ) :   0.9449 B( 48-C , 49-C ) :   0.8983 B( 48-C , 56-H ) :   0.9541 
B( 48-C , 57-H ) :   0.9495 B( 49-C , 58-H ) :   0.9542 B( 49-C , 59-H ) :   0.9515 
B( 60-C , 61-C ) :   0.9146 B( 60-C , 64-C ) :   0.9330 B( 60-C , 65-H ) :   0.9546 
B( 60-C , 66-H ) :   0.9510 B( 61-C , 62-C ) :   0.9044 B( 61-C , 67-H ) :   0.9540 
B( 61-C , 68-H ) :   0.9406 B( 62-C , 63-C ) :   0.8887 B( 62-C , 69-H ) :   0.9586 
B( 62-C , 70-H ) :   0.9487 B( 63-C , 64-C ) :   0.9188 B( 63-C , 71-H ) :   0.9503 
B( 63-C , 72-H ) :   0.9534 B( 64-C , 73-H ) :   0.9452 B( 64-C , 74-H ) :   0.9528 
B( 75-C , 76-C ) :   0.9095 B( 75-C , 79-C ) :   0.9314 B( 75-C , 80-H ) :   0.9420 
B( 75-C , 81-H ) :   0.9558 B( 76-C , 77-C ) :   0.8808 B( 76-C , 82-H ) :   0.9599 
B( 76-C , 83-H ) :   0.9595 B( 77-C , 78-C ) :   0.8964 B( 77-C , 84-H ) :   0.9652 
B( 77-C , 85-H ) :   0.9562 B( 78-C , 79-C ) :   0.9329 B( 78-C , 86-H ) :   0.9517 
B( 78-C , 87-H ) :   0.9532 B( 79-C , 88-H ) :   0.9540 B( 79-C , 89-H ) :   0.9504 



                *******************************************
                * 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 :   -0.266020
   1 C :   -0.173989
   2 C :   -0.221763
   3 C :   -0.236769
   4 C :   -0.164116
   5 H :    0.098636
   6 H :    0.114592
   7 H :    0.119054
   8 H :    0.096886
   9 H :    0.114538
  10 H :    0.099053
  11 H :    0.115409
  12 H :    0.110529
  13 H :    0.124277
  14 H :    0.064360
  15 C :   -0.186162
  16 C :   -0.179321
  17 C :   -0.230981
  18 C :   -0.228069
  19 C :   -0.248806
  20 H :    0.112510
  21 H :    0.108153
  22 H :    0.105617
  23 H :    0.113689
  24 H :    0.115538
  25 H :    0.076027
  26 H :    0.110179
  27 H :    0.111219
  28 H :    0.104998
  29 H :    0.119970
  30 C :   -0.222923
  31 C :   -0.214643
  32 C :   -0.226983
  33 C :   -0.197527
  34 C :   -0.291922
  35 H :    0.127156
  36 H :    0.109399
  37 H :    0.111682
  38 H :    0.121957
  39 H :    0.116988
  40 H :    0.123229
  41 H :    0.111179
  42 H :    0.110628
  43 H :    0.127317
  44 H :    0.099703
  45 C :   -0.226206
  46 C :   -0.221607
  47 C :   -0.263162
  48 C :   -0.159242
  49 C :   -0.253646
  50 H :    0.129407
  51 H :    0.091698
  52 H :    0.115097
  53 H :    0.120590
  54 H :    0.109786
  55 H :    0.125006
  56 H :    0.108067
  57 H :    0.106615
  58 H :    0.118381
  59 H :    0.096908
  60 C :   -0.202109
  61 C :   -0.212293
  62 C :   -0.242887
  63 C :   -0.176682
  64 C :   -0.202194
  65 H :    0.114327
  66 H :    0.104511
  67 H :    0.100414
  68 H :    0.112221
  69 H :    0.090542
  70 H :    0.105203
  71 H :    0.084038
  72 H :    0.109600
  73 H :    0.118257
  74 H :    0.094400
  75 C :   -0.180897
  76 C :   -0.271408
  77 C :   -0.150768
  78 C :   -0.206189
  79 C :   -0.208044
  80 H :    0.114031
  81 H :    0.105993
  82 H :    0.107358
  83 H :    0.080232
  84 H :    0.087854
  85 H :    0.103303
  86 H :    0.106716
  87 H :    0.096835
  88 H :    0.106448
  89 H :    0.109015
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.277142
   1 C :   -0.252552
   2 C :   -0.262741
   3 C :   -0.246051
   4 C :   -0.255236
   5 H :    0.114073
   6 H :    0.144839
   7 H :    0.131573
   8 H :    0.132599
   9 H :    0.134209
  10 H :    0.123601
  11 H :    0.126780
  12 H :    0.122421
  13 H :    0.142655
  14 H :    0.131831
  15 C :   -0.258507
  16 C :   -0.271110
  17 C :   -0.260099
  18 C :   -0.260945
  19 C :   -0.253751
  20 H :    0.131149
  21 H :    0.130150
  22 H :    0.134926
  23 H :    0.136829
  24 H :    0.131272
  25 H :    0.126066
  26 H :    0.126050
  27 H :    0.138149
  28 H :    0.141066
  29 H :    0.111906
  30 C :   -0.269633
  31 C :   -0.266084
  32 C :   -0.269853
  33 C :   -0.257449
  34 C :   -0.291513
  35 H :    0.130367
  36 H :    0.140973
  37 H :    0.133702
  38 H :    0.132010
  39 H :    0.140768
  40 H :    0.126663
  41 H :    0.136073
  42 H :    0.127684
  43 H :    0.136525
  44 H :    0.133587
  45 C :   -0.289865
  46 C :   -0.264217
  47 C :   -0.258896
  48 C :   -0.279162
  49 C :   -0.271779
  50 H :    0.141359
  51 H :    0.133020
  52 H :    0.134713
  53 H :    0.132437
  54 H :    0.133339
  55 H :    0.133056
  56 H :    0.133283
  57 H :    0.140950
  58 H :    0.133265
  59 H :    0.140639
  60 C :   -0.255144
  61 C :   -0.248315
  62 C :   -0.280067
  63 C :   -0.287685
  64 C :   -0.257946
  65 H :    0.125794
  66 H :    0.134791
  67 H :    0.128077
  68 H :    0.133467
  69 H :    0.134778
  70 H :    0.120493
  71 H :    0.144879
  72 H :    0.131496
  73 H :    0.125137
  74 H :    0.150731
  75 C :   -0.242072
  76 C :   -0.260923
  77 C :   -0.269467
  78 C :   -0.269031
  79 C :   -0.291864
  80 H :    0.142621
  81 H :    0.126794
  82 H :    0.131707
  83 H :    0.117448
  84 H :    0.127787
  85 H :    0.139261
  86 H :    0.140809
  87 H :    0.130731
  88 H :    0.145725
  89 H :    0.140014

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767628  s :     2.767628
      pz      :     1.042076  p :     3.038207
      px      :     0.989733
      py      :     1.006399
      dz2     :     0.050149  d :     0.424113
      dxz     :     0.102112
      dyz     :     0.068635
      dx2y2   :     0.096565
      dxy     :     0.106651
      f0      :     0.003946  f :     0.047193
      f+1     :     0.005302
      f-1     :     0.006799
      f+2     :     0.005070
      f-2     :     0.006819
      f+3     :     0.008468
      f-3     :     0.010788
  1 C s       :     2.776657  s :     2.776657
      pz      :     1.029349  p :     3.021521
      px      :     0.991071
      py      :     1.001101
      dz2     :     0.077204  d :     0.409149
      dxz     :     0.069451
      dyz     :     0.063239
      dx2y2   :     0.098375
      dxy     :     0.100880
      f0      :     0.005624  f :     0.045225
      f+1     :     0.004738
      f-1     :     0.003666
      f+2     :     0.007505
      f-2     :     0.006505
      f+3     :     0.007524
      f-3     :     0.009664
  2 C s       :     2.780444  s :     2.780444
      pz      :     1.025312  p :     3.037303
      px      :     0.995158
      py      :     1.016834
      dz2     :     0.052114  d :     0.399781
      dxz     :     0.084948
      dyz     :     0.076968
      dx2y2   :     0.093860
      dxy     :     0.091891
      f0      :     0.004786  f :     0.045213
      f+1     :     0.005775
      f-1     :     0.005254
      f+2     :     0.005542
      f-2     :     0.004923
      f+3     :     0.008666
      f-3     :     0.010267
  3 C s       :     2.799375  s :     2.799375
      pz      :     1.032472  p :     3.017576
      px      :     0.991299
      py      :     0.993805
      dz2     :     0.046835  d :     0.386936
      dxz     :     0.089984
      dyz     :     0.073750
      dx2y2   :     0.084156
      dxy     :     0.092211
      f0      :     0.003981  f :     0.042164
      f+1     :     0.005520
      f-1     :     0.005629
      f+2     :     0.004906
      f-2     :     0.004759
      f+3     :     0.009304
      f-3     :     0.008064
  4 C s       :     2.798514  s :     2.798514
      pz      :     1.031689  p :     3.022969
      px      :     0.991090
      py      :     1.000189
      dz2     :     0.075945  d :     0.391081
      dxz     :     0.060908
      dyz     :     0.058984
      dx2y2   :     0.107553
      dxy     :     0.087691
      f0      :     0.007549  f :     0.042672
      f+1     :     0.003854
      f-1     :     0.002211
      f+2     :     0.005704
      f-2     :     0.006255
      f+3     :     0.009059
      f-3     :     0.008039
  5 H s       :     0.804404  s :     0.804404
      pz      :     0.034900  p :     0.081524
      px      :     0.026183
      py      :     0.020440
  6 H s       :     0.799637  s :     0.799637
      pz      :     0.019023  p :     0.055524
      px      :     0.022636
      py      :     0.013866
  7 H s       :     0.800553  s :     0.800553
      pz      :     0.036012  p :     0.067874
      px      :     0.016277
      py      :     0.015584
  8 H s       :     0.801560  s :     0.801560
      pz      :     0.020761  p :     0.065840
      px      :     0.017312
      py      :     0.027767
  9 H s       :     0.799778  s :     0.799778
      pz      :     0.029304  p :     0.066013
      px      :     0.019886
      py      :     0.016823
 10 H s       :     0.802446  s :     0.802446
      pz      :     0.033001  p :     0.073952
      px      :     0.018569
      py      :     0.022382
 11 H s       :     0.808584  s :     0.808584
      pz      :     0.026706  p :     0.064636
      px      :     0.018875
      py      :     0.019054
 12 H s       :     0.807845  s :     0.807845
      pz      :     0.031692  p :     0.069734
      px      :     0.022172
      py      :     0.015870
 13 H s       :     0.803274  s :     0.803274
      pz      :     0.015828  p :     0.054071
      px      :     0.010363
      py      :     0.027880
 14 H s       :     0.796020  s :     0.796020
      pz      :     0.038540  p :     0.072148
      px      :     0.017200
      py      :     0.016408
 15 C s       :     2.754377  s :     2.754377
      pz      :     1.006983  p :     3.027000
      px      :     1.020630
      py      :     0.999387
      dz2     :     0.107751  d :     0.427267
      dxz     :     0.069634
      dyz     :     0.107692
      dx2y2   :     0.053981
      dxy     :     0.088208
      f0      :     0.009068  f :     0.049864
      f+1     :     0.007529
      f-1     :     0.009241
      f+2     :     0.007024
      f-2     :     0.008169
      f+3     :     0.004883
      f-3     :     0.003950
 16 C s       :     2.762872  s :     2.762872
      pz      :     1.006138  p :     3.017197
      px      :     1.011855
      py      :     0.999204
      dz2     :     0.076230  d :     0.441282
      dxz     :     0.102171
      dyz     :     0.109844
      dx2y2   :     0.067968
      dxy     :     0.085069
      f0      :     0.011416  f :     0.049758
      f+1     :     0.005791
      f-1     :     0.006756
      f+2     :     0.005574
      f-2     :     0.008000
      f+3     :     0.005047
      f-3     :     0.007174
 17 C s       :     2.786650  s :     2.786650
      pz      :     0.996493  p :     3.018977
      px      :     1.017794
      py      :     1.004689
      dz2     :     0.088072  d :     0.410071
      dxz     :     0.055671
      dyz     :     0.111401
      dx2y2   :     0.088571
      dxy     :     0.066356
      f0      :     0.007097  f :     0.044401
      f+1     :     0.008192
      f-1     :     0.006106
      f+2     :     0.005306
      f-2     :     0.005686
      f+3     :     0.004627
      f-3     :     0.007388
 18 C s       :     2.775731  s :     2.775731
      pz      :     0.999320  p :     3.030070
      px      :     1.016865
      py      :     1.013884
      dz2     :     0.089686  d :     0.408910
      dxz     :     0.090013
      dyz     :     0.072973
      dx2y2   :     0.075433
      dxy     :     0.080805
      f0      :     0.007072  f :     0.046234
      f+1     :     0.005039
      f-1     :     0.009842
      f+2     :     0.007714
      f-2     :     0.005116
      f+3     :     0.007096
      f-3     :     0.004356
 19 C s       :     2.763306  s :     2.763306
      pz      :     1.007467  p :     3.022921
      px      :     1.019105
      py      :     0.996350
      dz2     :     0.112366  d :     0.420997
      dxz     :     0.045790
      dyz     :     0.087020
      dx2y2   :     0.079650
      dxy     :     0.096171
      f0      :     0.005988  f :     0.046526
      f+1     :     0.004908
      f-1     :     0.008934
      f+2     :     0.005887
      f-2     :     0.007271
      f+3     :     0.004690
      f-3     :     0.008848
 20 H s       :     0.801322  s :     0.801322
      pz      :     0.017285  p :     0.067529
      px      :     0.023818
      py      :     0.026426
 21 H s       :     0.797264  s :     0.797264
      pz      :     0.017683  p :     0.072587
      px      :     0.036561
      py      :     0.018343
 22 H s       :     0.797792  s :     0.797792
      pz      :     0.020127  p :     0.067282
      px      :     0.028027
      py      :     0.019128
 23 H s       :     0.799082  s :     0.799082
      pz      :     0.021224  p :     0.064088
      px      :     0.019384
      py      :     0.023480
 24 H s       :     0.806911  s :     0.806911
      pz      :     0.024679  p :     0.061818
      px      :     0.013447
      py      :     0.023691
 25 H s       :     0.806831  s :     0.806831
      pz      :     0.014159  p :     0.067103
      px      :     0.034879
      py      :     0.018064
 26 H s       :     0.803298  s :     0.803298
      pz      :     0.016131  p :     0.070652
      px      :     0.022702
      py      :     0.031819
 27 H s       :     0.798290  s :     0.798290
      pz      :     0.020055  p :     0.063561
      px      :     0.029723
      py      :     0.013783
 28 H s       :     0.796908  s :     0.796908
      pz      :     0.014413  p :     0.062026
      px      :     0.028895
      py      :     0.018718
 29 H s       :     0.807834  s :     0.807834
      pz      :     0.038743  p :     0.080260
      px      :     0.021561
      py      :     0.019956
 30 C s       :     2.781325  s :     2.781325
      pz      :     1.018968  p :     3.023986
      px      :     1.005361
      py      :     0.999656
      dz2     :     0.055443  d :     0.418135
      dxz     :     0.095948
      dyz     :     0.082329
      dx2y2   :     0.098924
      dxy     :     0.085491
      f0      :     0.003904  f :     0.046186
      f+1     :     0.005637
      f-1     :     0.008151
      f+2     :     0.006512
      f-2     :     0.005195
      f+3     :     0.009090
      f-3     :     0.007698
 31 C s       :     2.782733  s :     2.782733
      pz      :     1.021562  p :     3.021678
      px      :     1.009486
      py      :     0.990629
      dz2     :     0.106073  d :     0.415333
      dxz     :     0.062966
      dyz     :     0.051885
      dx2y2   :     0.079871
      dxy     :     0.114538
      f0      :     0.005646  f :     0.046341
      f+1     :     0.005926
      f-1     :     0.003304
      f+2     :     0.007720
      f-2     :     0.007978
      f+3     :     0.006845
      f-3     :     0.008921
 32 C s       :     2.777081  s :     2.777081
      pz      :     1.028345  p :     3.031094
      px      :     1.019757
      py      :     0.982992
      dz2     :     0.050450  d :     0.415267
      dxz     :     0.081740
      dyz     :     0.101790
      dx2y2   :     0.093156
      dxy     :     0.088131
      f0      :     0.004461  f :     0.046412
      f+1     :     0.007492
      f-1     :     0.005759
      f+2     :     0.006206
      f-2     :     0.005644
      f+3     :     0.006739
      f-3     :     0.010111
 33 C s       :     2.777976  s :     2.777976
      pz      :     1.028087  p :     3.027364
      px      :     1.010497
      py      :     0.988781
      dz2     :     0.082602  d :     0.406391
      dxz     :     0.052674
      dyz     :     0.068295
      dx2y2   :     0.094944
      dxy     :     0.107875
      f0      :     0.007166  f :     0.045718
      f+1     :     0.002472
      f-1     :     0.004889
      f+2     :     0.005161
      f-2     :     0.008466
      f+3     :     0.008802
      f-3     :     0.008761
 34 C s       :     2.775835  s :     2.775835
      pz      :     1.016591  p :     3.034482
      px      :     1.014663
      py      :     1.003228
      dz2     :     0.060940  d :     0.431753
      dxz     :     0.080453
      dyz     :     0.095953
      dx2y2   :     0.090544
      dxy     :     0.103863
      f0      :     0.004246  f :     0.049444
      f+1     :     0.007847
      f-1     :     0.005046
      f+2     :     0.005042
      f-2     :     0.008283
      f+3     :     0.011506
      f-3     :     0.007473
 35 H s       :     0.802417  s :     0.802417
      pz      :     0.030817  p :     0.067216
      px      :     0.017483
      py      :     0.018916
 36 H s       :     0.799144  s :     0.799144
      pz      :     0.020873  p :     0.059883
      px      :     0.025385
      py      :     0.013625
 37 H s       :     0.803798  s :     0.803798
      pz      :     0.015207  p :     0.062500
      px      :     0.024244
      py      :     0.023049
 38 H s       :     0.803581  s :     0.803581
      pz      :     0.036350  p :     0.064409
      px      :     0.013994
      py      :     0.014065
 39 H s       :     0.799949  s :     0.799949
      pz      :     0.022716  p :     0.059283
      px      :     0.013222
      py      :     0.023346
 40 H s       :     0.803142  s :     0.803142
      pz      :     0.025237  p :     0.070195
      px      :     0.026215
      py      :     0.018743
 41 H s       :     0.797654  s :     0.797654
      pz      :     0.036043  p :     0.066273
      px      :     0.015195
      py      :     0.015036
 42 H s       :     0.803414  s :     0.803414
      pz      :     0.018618  p :     0.068901
      px      :     0.029390
      py      :     0.020893
 43 H s       :     0.802437  s :     0.802437
      pz      :     0.029810  p :     0.061038
      px      :     0.014709
      py      :     0.016519
 44 H s       :     0.803162  s :     0.803162
      pz      :     0.020969  p :     0.063251
      px      :     0.017262
      py      :     0.025020
 45 C s       :     2.773583  s :     2.773583
      pz      :     1.006842  p :     3.041668
      px      :     1.007302
      py      :     1.027524
      dz2     :     0.083941  d :     0.426347
      dxz     :     0.105044
      dyz     :     0.056452
      dx2y2   :     0.085883
      dxy     :     0.095027
      f0      :     0.005394  f :     0.048267
      f+1     :     0.009071
      f-1     :     0.005760
      f+2     :     0.004833
      f-2     :     0.008886
      f+3     :     0.009595
      f-3     :     0.004727
 46 C s       :     2.797611  s :     2.797611
      pz      :     0.980869  p :     3.019057
      px      :     1.016580
      py      :     1.021608
      dz2     :     0.095765  d :     0.403647
      dxz     :     0.076403
      dyz     :     0.079622
      dx2y2   :     0.099040
      dxy     :     0.052817
      f0      :     0.006910  f :     0.043902
      f+1     :     0.009061
      f-1     :     0.006159
      f+2     :     0.006097
      f-2     :     0.004855
      f+3     :     0.004561
      f-3     :     0.006259
 47 C s       :     2.799042  s :     2.799042
      pz      :     0.975548  p :     3.024160
      px      :     1.011559
      py      :     1.037054
      dz2     :     0.082617  d :     0.393220
      dxz     :     0.101371
      dyz     :     0.070941
      dx2y2   :     0.072066
      dxy     :     0.066225
      f0      :     0.008018  f :     0.042474
      f+1     :     0.007351
      f-1     :     0.005481
      f+2     :     0.004975
      f-2     :     0.005879
      f+3     :     0.004560
      f-3     :     0.006211
 48 C s       :     2.773430  s :     2.773430
      pz      :     1.005204  p :     3.025938
      px      :     1.003746
      py      :     1.016988
      dz2     :     0.079476  d :     0.430552
      dxz     :     0.092806
      dyz     :     0.093918
      dx2y2   :     0.073120
      dxy     :     0.091232
      f0      :     0.009239  f :     0.049242
      f+1     :     0.008270
      f-1     :     0.004896
      f+2     :     0.008367
      f-2     :     0.004945
      f+3     :     0.008782
      f-3     :     0.004743
 49 C s       :     2.784659  s :     2.784659
      pz      :     1.007550  p :     3.021143
      px      :     0.997293
      py      :     1.016299
      dz2     :     0.108922  d :     0.418739
      dxz     :     0.098552
      dyz     :     0.067206
      dx2y2   :     0.070661
      dxy     :     0.073398
      f0      :     0.008692  f :     0.047238
      f+1     :     0.008055
      f-1     :     0.007082
      f+2     :     0.007639
      f-2     :     0.007628
      f+3     :     0.002821
      f-3     :     0.005323
 50 H s       :     0.791612  s :     0.791612
      pz      :     0.014868  p :     0.067029
      px      :     0.019493
      py      :     0.032667
 51 H s       :     0.800714  s :     0.800714
      pz      :     0.028590  p :     0.066267
      px      :     0.019503
      py      :     0.018174
 52 H s       :     0.807415  s :     0.807415
      pz      :     0.015229  p :     0.057872
      px      :     0.011987
      py      :     0.030656
 53 H s       :     0.803957  s :     0.803957
      pz      :     0.014921  p :     0.063606
      px      :     0.032232
      py      :     0.016453
 54 H s       :     0.802656  s :     0.802656
      pz      :     0.015850  p :     0.064005
      px      :     0.014113
      py      :     0.034043
 55 H s       :     0.804900  s :     0.804900
      pz      :     0.021269  p :     0.062044
      px      :     0.021431
      py      :     0.019344
 56 H s       :     0.799928  s :     0.799928
      pz      :     0.016942  p :     0.066789
      px      :     0.022875
      py      :     0.026972
 57 H s       :     0.798125  s :     0.798125
      pz      :     0.022934  p :     0.060925
      px      :     0.013370
      py      :     0.024622
 58 H s       :     0.803061  s :     0.803061
      pz      :     0.014082  p :     0.063674
      px      :     0.030216
      py      :     0.019375
 59 H s       :     0.799825  s :     0.799825
      pz      :     0.012838  p :     0.059535
      px      :     0.013360
      py      :     0.033337
 60 C s       :     2.767513  s :     2.767513
      pz      :     0.998586  p :     3.024415
      px      :     0.997634
      py      :     1.028195
      dz2     :     0.100005  d :     0.415936
      dxz     :     0.109944
      dyz     :     0.069313
      dx2y2   :     0.067279
      dxy     :     0.069394
      f0      :     0.007534  f :     0.047281
      f+1     :     0.009992
      f-1     :     0.007459
      f+2     :     0.005018
      f-2     :     0.007458
      f+3     :     0.004792
      f-3     :     0.005028
 61 C s       :     2.782308  s :     2.782308
      pz      :     1.007479  p :     3.027702
      px      :     0.994683
      py      :     1.025541
      dz2     :     0.055631  d :     0.393199
      dxz     :     0.097527
      dyz     :     0.090937
      dx2y2   :     0.082634
      dxy     :     0.066468
      f0      :     0.008252  f :     0.045106
      f+1     :     0.010968
      f-1     :     0.001748
      f+2     :     0.006361
      f-2     :     0.006694
      f+3     :     0.004216
      f-3     :     0.006866
 62 C s       :     2.767264  s :     2.767264
      pz      :     0.999428  p :     3.020757
      px      :     0.992880
      py      :     1.028449
      dz2     :     0.116332  d :     0.442200
      dxz     :     0.103058
      dyz     :     0.074838
      dx2y2   :     0.039558
      dxy     :     0.108413
      f0      :     0.009425  f :     0.049845
      f+1     :     0.008145
      f-1     :     0.007806
      f+2     :     0.009729
      f-2     :     0.006720
      f+3     :     0.005589
      f-3     :     0.002431
 63 C s       :     2.761886  s :     2.761886
      pz      :     1.008554  p :     3.014288
      px      :     1.002473
      py      :     1.003262
      dz2     :     0.095199  d :     0.457955
      dxz     :     0.113855
      dyz     :     0.067180
      dx2y2   :     0.096085
      dxy     :     0.085636
      f0      :     0.008550  f :     0.053557
      f+1     :     0.009533
      f-1     :     0.006172
      f+2     :     0.007589
      f-2     :     0.007696
      f+3     :     0.005379
      f-3     :     0.008637
 64 C s       :     2.766545  s :     2.766545
      pz      :     0.994558  p :     3.020487
      px      :     1.013742
      py      :     1.012187
      dz2     :     0.086736  d :     0.420652
      dxz     :     0.097366
      dyz     :     0.088169
      dx2y2   :     0.065433
      dxy     :     0.082948
      f0      :     0.008739  f :     0.050262
      f+1     :     0.010143
      f-1     :     0.005355
      f+2     :     0.009379
      f-2     :     0.004104
      f+3     :     0.006739
      f-3     :     0.005802
 65 H s       :     0.801364  s :     0.801364
      pz      :     0.016706  p :     0.072841
      px      :     0.018944
      py      :     0.037190
 66 H s       :     0.799118  s :     0.799118
      pz      :     0.019446  p :     0.066091
      px      :     0.023989
      py      :     0.022657
 67 H s       :     0.800669  s :     0.800669
      pz      :     0.020999  p :     0.071255
      px      :     0.016533
      py      :     0.033723
 68 H s       :     0.800647  s :     0.800647
      pz      :     0.020372  p :     0.065886
      px      :     0.017037
      py      :     0.028477
 69 H s       :     0.799613  s :     0.799613
      pz      :     0.015230  p :     0.065609
      px      :     0.023179
      py      :     0.027200
 70 H s       :     0.809378  s :     0.809378
      pz      :     0.016072  p :     0.070129
      px      :     0.023289
      py      :     0.030768
 71 H s       :     0.797170  s :     0.797170
      pz      :     0.012858  p :     0.057951
      px      :     0.013882
      py      :     0.031212
 72 H s       :     0.801003  s :     0.801003
      pz      :     0.028516  p :     0.067500
      px      :     0.017105
      py      :     0.021880
 73 H s       :     0.803317  s :     0.803317
      pz      :     0.017671  p :     0.071546
      px      :     0.022984
      py      :     0.030891
 74 H s       :     0.787939  s :     0.787939
      pz      :     0.018933  p :     0.061330
      px      :     0.014745
      py      :     0.027652
 75 C s       :     2.769629  s :     2.769629
      pz      :     1.001999  p :     3.013166
      px      :     1.024971
      py      :     0.986197
      dz2     :     0.092526  d :     0.411614
      dxz     :     0.043416
      dyz     :     0.085846
      dx2y2   :     0.096967
      dxy     :     0.092859
      f0      :     0.004850  f :     0.047663
      f+1     :     0.003573
      f-1     :     0.006911
      f+2     :     0.006975
      f-2     :     0.009788
      f+3     :     0.006806
      f-3     :     0.008761
 76 C s       :     2.756616  s :     2.756616
      pz      :     1.026186  p :     3.034372
      px      :     1.020805
      py      :     0.987381
      dz2     :     0.058563  d :     0.421453
      dxz     :     0.097661
      dyz     :     0.080639
      dx2y2   :     0.112729
      dxy     :     0.071861
      f0      :     0.006056  f :     0.048481
      f+1     :     0.007995
      f-1     :     0.004392
      f+2     :     0.007293
      f-2     :     0.005416
      f+3     :     0.006672
      f-3     :     0.010657
 77 C s       :     2.752626  s :     2.752626
      pz      :     1.018452  p :     3.019400
      px      :     1.010458
      py      :     0.990490
      dz2     :     0.109777  d :     0.445750
      dxz     :     0.067215
      dyz     :     0.054299
      dx2y2   :     0.089112
      dxy     :     0.125346
      f0      :     0.007251  f :     0.051690
      f+1     :     0.005799
      f-1     :     0.003582
      f+2     :     0.008404
      f-2     :     0.008772
      f+3     :     0.008333
      f-3     :     0.009549
 78 C s       :     2.763589  s :     2.763589
      pz      :     1.004322  p :     3.005943
      px      :     1.009922
      py      :     0.991700
      dz2     :     0.071344  d :     0.446982
      dxz     :     0.084935
      dyz     :     0.100137
      dx2y2   :     0.106625
      dxy     :     0.083941
      f0      :     0.004761  f :     0.052517
      f+1     :     0.005892
      f-1     :     0.009837
      f+2     :     0.008252
      f-2     :     0.005736
      f+3     :     0.009883
      f-3     :     0.008155
 79 C s       :     2.753821  s :     2.753821
      pz      :     1.005511  p :     3.015057
      px      :     1.017678
      py      :     0.991869
      dz2     :     0.070374  d :     0.467477
      dxz     :     0.089842
      dyz     :     0.105825
      dx2y2   :     0.099343
      dxy     :     0.102093
      f0      :     0.004978  f :     0.055509
      f+1     :     0.010131
      f-1     :     0.006064
      f+2     :     0.006680
      f-2     :     0.008407
      f+3     :     0.011703
      f-3     :     0.007546
 80 H s       :     0.796712  s :     0.796712
      pz      :     0.032826  p :     0.060667
      px      :     0.012695
      py      :     0.015146
 81 H s       :     0.798926  s :     0.798926
      pz      :     0.018732  p :     0.074280
      px      :     0.034243
      py      :     0.021304
 82 H s       :     0.799537  s :     0.799537
      pz      :     0.025331  p :     0.068756
      px      :     0.026763
      py      :     0.016662
 83 H s       :     0.804610  s :     0.804610
      pz      :     0.022706  p :     0.077942
      px      :     0.019296
      py      :     0.035941
 84 H s       :     0.800384  s :     0.800384
      pz      :     0.038122  p :     0.071829
      px      :     0.016197
      py      :     0.017509
 85 H s       :     0.794027  s :     0.794027
      pz      :     0.016744  p :     0.066712
      px      :     0.024249
      py      :     0.025719
 86 H s       :     0.801894  s :     0.801894
      pz      :     0.027064  p :     0.057297
      px      :     0.012611
      py      :     0.017622
 87 H s       :     0.801966  s :     0.801966
      pz      :     0.020761  p :     0.067303
      px      :     0.030572
      py      :     0.015970
 88 H s       :     0.794981  s :     0.794981
      pz      :     0.019561  p :     0.059294
      px      :     0.014881
      py      :     0.024851
 89 H s       :     0.796504  s :     0.796504
      pz      :     0.029260  p :     0.063482
      px      :     0.017227
      py      :     0.016995


                      *****************************
                      * 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      6.2660     6.0000    -0.2660     3.9931     3.6750     0.3181
  1 C      6.1740     6.0000    -0.1740     4.0018     3.6882     0.3136
  2 C      6.2218     6.0000    -0.2218     3.9731     3.6547     0.3184
  3 C      6.2368     6.0000    -0.2368     3.9860     3.6582     0.3278
  4 C      6.1641     6.0000    -0.1641     3.9610     3.6349     0.3261
  5 H      0.9014     1.0000     0.0986     0.9841     0.9340     0.0501
  6 H      0.8854     1.0000     0.1146     0.9759     0.9206     0.0553
  7 H      0.8809     1.0000     0.1191     0.9783     0.9289     0.0494
  8 H      0.9031     1.0000     0.0969     0.9878     0.9354     0.0524
  9 H      0.8855     1.0000     0.1145     0.9836     0.9330     0.0506
 10 H      0.9009     1.0000     0.0991     0.9845     0.9336     0.0509
 11 H      0.8846     1.0000     0.1154     0.9762     0.9253     0.0509
 12 H      0.8895     1.0000     0.1105     0.9810     0.9310     0.0500
 13 H      0.8757     1.0000     0.1243     0.9741     0.9195     0.0546
 14 H      0.9356     1.0000     0.0644     1.0242     0.9701     0.0540
 15 C      6.1862     6.0000    -0.1862     4.0282     3.7229     0.3054
 16 C      6.1793     6.0000    -0.1793     3.9766     3.6671     0.3095
 17 C      6.2310     6.0000    -0.2310     3.9928     3.6668     0.3260
 18 C      6.2281     6.0000    -0.2281     3.9725     3.6550     0.3175
 19 C      6.2488     6.0000    -0.2488     4.0000     3.6834     0.3165
 20 H      0.8875     1.0000     0.1125     0.9794     0.9303     0.0491
 21 H      0.8918     1.0000     0.1082     0.9833     0.9361     0.0472
 22 H      0.8944     1.0000     0.1056     0.9766     0.9267     0.0499
 23 H      0.8863     1.0000     0.1137     0.9807     0.9301     0.0506
 24 H      0.8845     1.0000     0.1155     0.9744     0.9230     0.0514
 25 H      0.9240     1.0000     0.0760     0.9880     0.9322     0.0558
 26 H      0.8898     1.0000     0.1102     0.9797     0.9308     0.0488
 27 H      0.8888     1.0000     0.1112     0.9753     0.9244     0.0509
 28 H      0.8950     1.0000     0.1050     0.9725     0.9189     0.0536
 29 H      0.8800     1.0000     0.1200     0.9796     0.9335     0.0461
 30 C      6.2229     6.0000    -0.2229     3.9773     3.6534     0.3239
 31 C      6.2146     6.0000    -0.2146     3.9820     3.6621     0.3198
 32 C      6.2270     6.0000    -0.2270     4.0026     3.6841     0.3184
 33 C      6.1975     6.0000    -0.1975     3.9749     3.6581     0.3168
 34 C      6.2919     6.0000    -0.2919     3.9806     3.6571     0.3236
 35 H      0.8728     1.0000     0.1272     0.9685     0.9183     0.0501
 36 H      0.8906     1.0000     0.1094     0.9742     0.9213     0.0529
 37 H      0.8883     1.0000     0.1117     0.9751     0.9236     0.0515
 38 H      0.8780     1.0000     0.1220     0.9729     0.9218     0.0511
 39 H      0.8830     1.0000     0.1170     0.9703     0.9176     0.0527
 40 H      0.8768     1.0000     0.1232     0.9788     0.9300     0.0488
 41 H      0.8888     1.0000     0.1112     0.9779     0.9271     0.0508
 42 H      0.8894     1.0000     0.1106     0.9848     0.9343     0.0505
 43 H      0.8727     1.0000     0.1273     0.9681     0.9171     0.0511
 44 H      0.9003     1.0000     0.0997     0.9733     0.9191     0.0542
 45 C      6.2262     6.0000    -0.2262     3.9766     3.6554     0.3212
 46 C      6.2216     6.0000    -0.2216     3.9891     3.6638     0.3253
 47 C      6.2632     6.0000    -0.2632     4.0172     3.6896     0.3276
 48 C      6.1592     6.0000    -0.1592     3.9492     3.6383     0.3110
 49 C      6.2536     6.0000    -0.2536     4.0069     3.6796     0.3272
 50 H      0.8706     1.0000     0.1294     0.9744     0.9253     0.0491
 51 H      0.9083     1.0000     0.0917     0.9813     0.9294     0.0519
 52 H      0.8849     1.0000     0.1151     0.9751     0.9211     0.0540
 53 H      0.8794     1.0000     0.1206     0.9781     0.9268     0.0513
 54 H      0.8902     1.0000     0.1098     0.9768     0.9239     0.0529
 55 H      0.8750     1.0000     0.1250     0.9722     0.9200     0.0523
 56 H      0.8919     1.0000     0.1081     0.9794     0.9287     0.0507
 57 H      0.8934     1.0000     0.1066     0.9765     0.9242     0.0523
 58 H      0.8816     1.0000     0.1184     0.9831     0.9315     0.0516
 59 H      0.9031     1.0000     0.0969     0.9832     0.9291     0.0540
 60 C      6.2021     6.0000    -0.2021     4.0244     3.7145     0.3099
 61 C      6.2123     6.0000    -0.2123     3.9834     3.6638     0.3196
 62 C      6.2429     6.0000    -0.2429     3.9596     3.6388     0.3208
 63 C      6.1767     6.0000    -0.1767     3.9590     3.6470     0.3120
 64 C      6.2022     6.0000    -0.2022     4.0298     3.7209     0.3089
 65 H      0.8857     1.0000     0.1143     0.9790     0.9317     0.0472
 66 H      0.8955     1.0000     0.1045     0.9804     0.9297     0.0507
 67 H      0.8996     1.0000     0.1004     0.9885     0.9392     0.0493
 68 H      0.8878     1.0000     0.1122     0.9817     0.9310     0.0507
 69 H      0.9095     1.0000     0.0905     0.9806     0.9256     0.0550
 70 H      0.8948     1.0000     0.1052     0.9780     0.9283     0.0497
 71 H      0.9160     1.0000     0.0840     0.9858     0.9297     0.0561
 72 H      0.8904     1.0000     0.1096     0.9790     0.9296     0.0493
 73 H      0.8817     1.0000     0.1183     0.9784     0.9317     0.0467
 74 H      0.9056     1.0000     0.0944     0.9807     0.9273     0.0533
 75 C      6.1809     6.0000    -0.1809     4.0070     3.6967     0.3103
 76 C      6.2714     6.0000    -0.2714     4.0078     3.6909     0.3169
 77 C      6.1508     6.0000    -0.1508     3.9256     3.6165     0.3091
 78 C      6.2062     6.0000    -0.2062     3.9982     3.6846     0.3136
 79 C      6.2080     6.0000    -0.2080     4.0188     3.7121     0.3067
 80 H      0.8860     1.0000     0.1140     0.9764     0.9247     0.0517
 81 H      0.8940     1.0000     0.1060     0.9864     0.9383     0.0482
 82 H      0.8926     1.0000     0.1074     0.9767     0.9252     0.0514
 83 H      0.9198     1.0000     0.0802     0.9879     0.9359     0.0521
 84 H      0.9121     1.0000     0.0879     0.9881     0.9368     0.0512
 85 H      0.8967     1.0000     0.1033     0.9784     0.9262     0.0522
 86 H      0.8933     1.0000     0.1067     0.9754     0.9225     0.0529
 87 H      0.9032     1.0000     0.0968     0.9835     0.9319     0.0515
 88 H      0.8936     1.0000     0.1064     0.9742     0.9215     0.0527
 89 H      0.8910     1.0000     0.1090     0.9775     0.9265     0.0510

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9219 B(  0-C ,  4-C ) :   0.9108 B(  0-C ,  5-H ) :   0.9484 
B(  0-C ,  6-H ) :   0.9158 B(  1-C ,  2-C ) :   0.9199 B(  1-C ,  7-H ) :   0.9367 
B(  1-C ,  8-H ) :   0.9438 B(  2-C ,  3-C ) :   0.8963 B(  2-C ,  9-H ) :   0.9346 
B(  2-C , 10-H ) :   0.9447 B(  3-C ,  4-C ) :   0.9048 B(  3-C , 11-H ) :   0.9283 
B(  3-C , 12-H ) :   0.9548 B(  4-C , 13-H ) :   0.9157 B(  4-C , 14-H ) :   0.9598 
B( 15-C , 16-C ) :   0.9406 B( 15-C , 19-C ) :   0.9265 B( 15-C , 20-H ) :   0.9359 
B( 15-C , 21-H ) :   0.9405 B( 16-C , 17-C ) :   0.9046 B( 16-C , 22-H ) :   0.9403 
B( 16-C , 23-H ) :   0.9328 B( 17-C , 18-C ) :   0.9146 B( 17-C , 24-H ) :   0.9265 
B( 17-C , 25-H ) :   0.9458 B( 18-C , 19-C ) :   0.9012 B( 18-C , 26-H ) :   0.9433 
B( 18-C , 27-H ) :   0.9381 B( 19-C , 28-H ) :   0.9432 B( 19-C , 29-H ) :   0.9509 
B( 30-C , 31-C ) :   0.9096 B( 30-C , 34-C ) :   0.9180 B( 30-C , 35-H ) :   0.9322 
B( 30-C , 36-H ) :   0.9334 B( 31-C , 32-C ) :   0.9243 B( 31-C , 37-H ) :   0.9353 
B( 31-C , 38-H ) :   0.9344 B( 32-C , 33-C ) :   0.9245 B( 32-C , 39-H ) :   0.9301 
B( 32-C , 40-H ) :   0.9418 B( 33-C , 34-C ) :   0.9015 B( 33-C , 41-H ) :   0.9363 
B( 33-C , 42-H ) :   0.9430 B( 34-C , 43-H ) :   0.9291 B( 34-C , 44-H ) :   0.9387 
B( 45-C , 46-C ) :   0.9102 B( 45-C , 49-C ) :   0.9190 B( 45-C , 50-H ) :   0.9343 
B( 45-C , 51-H ) :   0.9366 B( 46-C , 47-C ) :   0.9204 B( 46-C , 52-H ) :   0.9310 
B( 46-C , 53-H ) :   0.9349 B( 47-C , 48-C ) :   0.9255 B( 47-C , 54-H ) :   0.9369 
B( 47-C , 55-H ) :   0.9313 B( 48-C , 49-C ) :   0.9086 B( 48-C , 56-H ) :   0.9392 
B( 48-C , 57-H ) :   0.9358 B( 49-C , 58-H ) :   0.9381 B( 49-C , 59-H ) :   0.9309 
B( 60-C , 61-C ) :   0.9250 B( 60-C , 64-C ) :   0.9423 B( 60-C , 65-H ) :   0.9430 
B( 60-C , 66-H ) :   0.9360 B( 61-C , 62-C ) :   0.9030 B( 61-C , 67-H ) :   0.9429 
B( 61-C , 68-H ) :   0.9290 B( 62-C , 63-C ) :   0.9025 B( 62-C , 69-H ) :   0.9441 
B( 62-C , 70-H ) :   0.9359 B( 63-C , 64-C ) :   0.9280 B( 63-C , 71-H ) :   0.9288 
B( 63-C , 72-H ) :   0.9423 B( 64-C , 73-H ) :   0.9361 B( 64-C , 74-H ) :   0.9340 
B( 75-C , 76-C ) :   0.9150 B( 75-C , 79-C ) :   0.9450 B( 75-C , 80-H ) :   0.9285 
B( 75-C , 81-H ) :   0.9449 B( 76-C , 77-C ) :   0.8931 B( 76-C , 82-H ) :   0.9422 
B( 76-C , 83-H ) :   0.9452 B( 77-C , 78-C ) :   0.9003 B( 77-C , 84-H ) :   0.9513 
B( 77-C , 85-H ) :   0.9427 B( 78-C , 79-C ) :   0.9382 B( 78-C , 86-H ) :   0.9364 
B( 78-C , 87-H ) :   0.9390 B( 79-C , 88-H ) :   0.9368 B( 79-C , 89-H ) :   0.9364 



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

Total time                : 1862.564 sec
Integral trafo            :   20.079 sec (  1.1%)
FC preparation            :   38.977 sec (  2.1%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :  100.226 sec (  5.4%)
T(i,j) pair energies      :    8.648 sec (  0.5%)
V-calculation             :    0.132 sec (  0.0%)
V**(-1/2)                 :    1.049 sec (  0.1%)
Gamma(ia|P)               :   92.225 sec (  5.0%)
Gamma-Trafo               :    6.729 sec (  0.4%)
D(virtual)                :    2.741 sec (  0.1%)
D(internal)               :  277.193 sec ( 14.9%)
W(virtual)                :    5.475 sec (  0.3%)
W(internal)               :  551.118 sec ( 29.6%)
L(virtual)                :  105.892 sec (  5.7%)
L(internal)               :    3.348 sec (  0.2%)
G(D)                      :   25.648 sec (  1.4%)
G(Z)                      :   26.557 sec (  1.4%)
Z-Vector Solution         :   65.507 sec (  3.5%)
3-Index Derivative        :  145.533 sec (  7.8%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   27.951 sec (  1.5%)
Separable Gradient (COSX) :  206.733 sec ( 11.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.264597911 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00563375   0.02645939   0.06056015
  1:   0.00701527  -0.00506986  -0.00817631
  2:  -0.01046676   0.04140323   0.02370539
  3:  -0.03719153   0.01018616   0.02091408
  4:   0.03834455   0.01848401   0.02623366
  5:  -0.02297574  -0.01287781  -0.06094090
  6:   0.03517082  -0.01249869  -0.00364480
  7:   0.00356242  -0.00350734   0.01079298
  8:  -0.00404590  -0.00256553   0.00187311
  9:  -0.00153752  -0.00742994  -0.00664518
 10:   0.00067415  -0.03009735  -0.01405137
 11:   0.00016543  -0.00613471  -0.00696577
 12:   0.01290325   0.00954493  -0.00685213
 13:  -0.00876960  -0.03857323  -0.02119607
 14:  -0.00837849   0.01384179  -0.01741940
 15:   0.01344611   0.02576431  -0.01904907
 16:   0.02302326   0.02190396   0.02632287
 17:   0.01119340   0.00564278   0.00365516
 18:   0.02689647  -0.02436608   0.00495390
 19:  -0.03765351   0.02816695   0.04066658
 20:   0.00417521  -0.01039907  -0.00305248
 21:  -0.03053636  -0.02032040  -0.00476894
 22:  -0.01352891  -0.00237525   0.00487350
 23:  -0.00450492  -0.00125140  -0.00176876
 24:  -0.00427480  -0.01012040  -0.01147676
 25:  -0.00314537   0.00503370  -0.00412254
 26:  -0.00384319   0.02079020   0.00435553
 27:  -0.00884935   0.00027446   0.00412902
 28:   0.00038881  -0.01657255   0.01275360
 29:   0.02554823  -0.02102579  -0.05656230
 30:  -0.03371725   0.02596408  -0.00387746
 31:  -0.02359103  -0.01051409   0.00790681
 32:  -0.00267818   0.00995105  -0.02637397
 33:  -0.01176403   0.01779962  -0.02224759
 34:   0.01117973  -0.01740909   0.00554187
 35:  -0.00205508  -0.00637434  -0.00278766
 36:   0.01242511  -0.00733642   0.01373538
 37:   0.01304708  -0.00240033   0.00308423
 38:  -0.00160876  -0.00511347  -0.00577096
 39:   0.00539894  -0.02381751   0.00540223
 40:   0.01505364  -0.00005571   0.01243252
 41:   0.01104155  -0.00193184  -0.00210435
 42:   0.01751658   0.01011572   0.00403215
 43:   0.00185082   0.01014653   0.01487364
 44:  -0.01181104   0.00187043  -0.00286909
 45:  -0.01227415   0.00527928  -0.00267462
 46:   0.01719974   0.02538481  -0.02368241
 47:   0.00725330   0.02717048   0.00391882
 48:   0.00448507  -0.01294661  -0.01846351
 49:  -0.00506637  -0.03843852   0.00341111
 50:  -0.01213637  -0.00724021   0.01005285
 51:   0.00709813  -0.01080843   0.01371513
 52:   0.00125683  -0.02276143  -0.01923748
 53:  -0.00922601   0.00309297   0.00030467
 54:  -0.00235184  -0.00543185   0.00620798
 55:  -0.00430390  -0.00143086   0.02670227
 56:   0.00246049   0.00377344  -0.01405233
 57:  -0.01362820   0.01447969   0.00575092
 58:   0.01536249  -0.00328431   0.00109402
 59:   0.00486814   0.02625058   0.00494249
 60:  -0.00806776   0.04441584  -0.01705684
 61:  -0.01670717  -0.02809091   0.04511776
 62:  -0.01761923   0.01301654  -0.03550961
 63:  -0.02707549   0.05526470   0.00912007
 64:  -0.02259152  -0.05335763   0.00566940
 65:   0.01270460  -0.02979857  -0.00439870
 66:   0.00903181  -0.00416545  -0.00505945
 67:   0.00903595   0.01140552  -0.01805802
 68:   0.00820956   0.00754732  -0.01066353
 69:   0.00082077  -0.00771126   0.00554170
 70:  -0.00420044  -0.02146342  -0.00291906
 71:   0.01983108  -0.02385889   0.01065221
 72:  -0.00355914   0.00004967   0.01350458
 73:   0.02198470   0.01541404   0.00665785
 74:   0.01850284   0.01849979  -0.00285880
 75:   0.00981835   0.05703485   0.01148524
 76:  -0.01780577  -0.03282266  -0.00681610
 77:   0.03771283  -0.00177716  -0.00943187
 78:   0.03049534   0.01126116  -0.03547003
 79:  -0.00609378  -0.05358003   0.00666294
 80:  -0.00774691  -0.01236320  -0.01395069
 81:  -0.04032203  -0.01027823   0.00519761
 82:  -0.00771803  -0.01607495  -0.01339960
 83:   0.00570270   0.02804668   0.03787490
 84:  -0.01152003   0.00659518  -0.02220196
 85:   0.00065636   0.00183980   0.00445606
 86:  -0.00026003   0.01085697   0.02385056
 87:   0.01167580  -0.00268030   0.00173415
 88:  -0.00558214   0.01246367   0.01586368
 89:   0.00209774  -0.00209202  -0.00372074

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.302608
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1575.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.264597911308
-------------------------   --------------------


                            ***************************************
                            *     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  = (28.035864, 39.115958 43.523924)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.56691       0.69520      -0.53271
Nuclear contribution   :      0.65070      -0.69087       0.62660
                        -----------------------------------------
Total Dipole Moment    :      0.08379       0.00433       0.09390
                        -----------------------------------------
Magnitude (a.u.)       :      0.12592
Magnitude (Debye)      :      0.32007



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003875     0.003043     0.002481 
Rotational constants in MHz :   116.157099    91.234312    74.374333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.092531     0.026752     0.081110 
x,y,z [Debye]:    -0.235194     0.067999     0.206165 

 

                         *** 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  = (28.035864, 39.115958 43.523924)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.56572       0.69447      -0.53250
Nuclear contribution   :      0.65070      -0.69087       0.62660
                        -----------------------------------------
Total Dipole Moment    :      0.08498       0.00360       0.09410
                        -----------------------------------------
Magnitude (a.u.)       :      0.12685
Magnitude (Debye)      :      0.32241



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003875     0.003043     0.002481 
Rotational constants in MHz :   116.157099    91.234312    74.374333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.093934     0.026680     0.080959 
x,y,z [Debye]:    -0.238761     0.067814     0.205781 

 

                           *** 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  = (28.035864, 39.115958 43.523924)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.54489       0.65753      -0.53940
Nuclear contribution   :      0.65070      -0.69087       0.62660
                        -----------------------------------------
Total Dipole Moment    :      0.10581      -0.03334       0.08720
                        -----------------------------------------
Magnitude (a.u.)       :      0.14111
Magnitude (Debye)      :      0.35867



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003875     0.003043     0.002481 
Rotational constants in MHz :   116.157099    91.234312    74.374333 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.126828     0.007102     0.061446 
x,y,z [Debye]:    -0.322372     0.018052     0.156183 

 

Timings for individual modules:

Sum of individual times         ...     2148.627 sec (=  35.810 min)
GTO integral calculation        ...        7.437 sec (=   0.124 min)   0.3 %
SCF iterations                  ...      275.104 sec (=   4.585 min)  12.8 %
MP2 module                      ...     1866.086 sec (=  31.101 min)  86.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 55 seconds 577 msec
