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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  17.87  17.56  17.51  #1
| 14>   C  16.85  18.64  18.02  #2
| 15>   C  17.31  20.03  17.45  #3
| 16>   C  18.31  19.7  16.37  #4
| 17>   C  18.7  18.22  16.39  #5
| 18>   H  17.39  16.62  17.25  #6
| 19>   H  18.55  17.26  18.31  #7
| 20>   H  16.84  18.63  19.12  #8
| 21>   H  15.89  18.2  17.74  #9
| 22>   H  17.72  20.68  18.26  #10
| 23>   H  16.44  20.5  17.06  #11
| 24>   H  19.22  20.17  16.57  #12
| 25>   H  18.02  20.09  15.4  #13
| 26>   H  19.77  17.99  16.49  #14
| 27>   H  18.43  17.72  15.47  #15
| 28>   C  21.58  20.71  19.69  #16
| 29>   C  20.49  19.65  19.61  #17
| 30>   C  21.03  18.35  20.29  #18
| 31>   C  22.54  18.56  20.25  #19
| 32>   C  22.92  20.05  20.07  #20
| 33>   H  21.33  21.51  20.43  #21
| 34>   H  21.73  21.17  18.7  #22
| 35>   H  20.26  19.32  18.57  #23
| 36>   H  19.58  19.99  20.03  #24
| 37>   H  20.76  17.44  19.71  #25
| 38>   H  20.67  18.27  21.28  #26
| 39>   H  22.81  17.98  19.4  #27
| 40>   H  22.96  18.06  21.13  #28
| 41>   H  23.63  20.34  19.26  #29
| 42>   H  23.2  20.57  21  #30
| 43>   C  18.26  23.45  17.36  #31
| 44>   C  19.22  23.12  16.22  #32
| 45>   C  20.67  23.45  16.74  #33
| 46>   C  20.48  23.98  18.26  #34
| 47>   C  19.06  23.57  18.64  #35
| 48>   H  17.55  22.67  17.42  #36
| 49>   H  17.54  24.24  17.16  #37
| 50>   H  19.02  23.7  15.32  #38
| 51>   H  19.08  22.11  16  #39
| 52>   H  21.06  24.26  16.14  #40
| 53>   H  21.43  22.7  16.73  #41
| 54>   H  20.58  25.06  18.36  #42
| 55>   H  21.11  23.51  19.01  #43
| 56>   H  18.61  24.23  19.32  #44
| 57>   H  19.08  22.65  19.27  #45
| 58>   C  16.96  27.32  13.48  #46
| 59>   C  16.23  25.95  13.72  #47
| 60>   C  14.98  26.24  14.63  #48
| 61>   C  14.85  27.81  14.59  #49
| 62>   C  16.25  28.4  14.27  #50
| 63>   H  16.73  27.52  12.4  #51
| 64>   H  18.01  27.44  13.65  #52
| 65>   H  17  25.37  14.26  #53
| 66>   H  15.99  25.48  12.75  #54
| 67>   H  15.14  25.92  15.65  #55
| 68>   H  14.08  25.7  14.26  #56
| 69>   H  14.52  28.17  15.53  #57
| 70>   H  14.05  28.1  13.9  #58
| 71>   H  16.7  28.63  15.2  #59
| 72>   H  16.18  29.39  13.76  #60
| 73>   C  24.27  21.37  17.03  #61
| 74>   C  23.65  21.07  15.58  #62
| 75>   C  24.81  20.84  14.65  #63
| 76>   C  26.05  21.35  15.35  #64
| 77>   C  25.66  22.03  16.67  #65
| 78>   H  24.51  20.46  17.61  #66
| 79>   H  23.65  22.16  17.56  #67
| 80>   H  23.16  21.98  15.27  #68
| 81>   H  22.94  20.25  15.69  #69
| 82>   H  24.64  21.48  13.74  #70
| 83>   H  24.78  19.75  14.3  #71
| 84>   H  26.52  22.11  14.72  #72
| 85>   H  26.79  20.56  15.41  #73
| 86>   H  25.49  23.12  16.5  #74
| 87>   H  26.35  21.94  17.51  #75
| 88>   C  16.41  20.69  12.86  #76
| 89>   C  16.47  22.17  13.31  #77
| 90>   C  15.41  22.44  14.49  #78
| 91>   C  14.59  21.12  14.54  #79
| 92>   C  15.29  19.99  13.78  #80
| 93>   H  17.4  20.24  13.02  #81
| 94>   H  16.13  20.64  11.81  #82
| 95>   H  16.31  22.85  12.48  #83
| 96>   H  17.44  22.44  13.73  #84
| 97>   H  14.85  23.4  14.21  #85
| 98>   H  16.01  22.58  15.43  #86
| 99>   H  13.58  21.18  14.2  #87
|100>   H  14.53  20.79  15.6  #88
|101>   H  14.61  19.32  13.32  #89
|102>   H  15.72  19.39  14.53  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.870000   17.560000   17.510000
  C     16.850000   18.640000   18.020000
  C     17.310000   20.030000   17.450000
  C     18.310000   19.700000   16.370000
  C     18.700000   18.220000   16.390000
  H     17.390000   16.620000   17.250000
  H     18.550000   17.260000   18.310000
  H     16.840000   18.630000   19.120000
  H     15.890000   18.200000   17.740000
  H     17.720000   20.680000   18.260000
  H     16.440000   20.500000   17.060000
  H     19.220000   20.170000   16.570000
  H     18.020000   20.090000   15.400000
  H     19.770000   17.990000   16.490000
  H     18.430000   17.720000   15.470000
  C     21.580000   20.710000   19.690000
  C     20.490000   19.650000   19.610000
  C     21.030000   18.350000   20.290000
  C     22.540000   18.560000   20.250000
  C     22.920000   20.050000   20.070000
  H     21.330000   21.510000   20.430000
  H     21.730000   21.170000   18.700000
  H     20.260000   19.320000   18.570000
  H     19.580000   19.990000   20.030000
  H     20.760000   17.440000   19.710000
  H     20.670000   18.270000   21.280000
  H     22.810000   17.980000   19.400000
  H     22.960000   18.060000   21.130000
  H     23.630000   20.340000   19.260000
  H     23.200000   20.570000   21.000000
  C     18.260000   23.450000   17.360000
  C     19.220000   23.120000   16.220000
  C     20.670000   23.450000   16.740000
  C     20.480000   23.980000   18.260000
  C     19.060000   23.570000   18.640000
  H     17.550000   22.670000   17.420000
  H     17.540000   24.240000   17.160000
  H     19.020000   23.700000   15.320000
  H     19.080000   22.110000   16.000000
  H     21.060000   24.260000   16.140000
  H     21.430000   22.700000   16.730000
  H     20.580000   25.060000   18.360000
  H     21.110000   23.510000   19.010000
  H     18.610000   24.230000   19.320000
  H     19.080000   22.650000   19.270000
  C     16.960000   27.320000   13.480000
  C     16.230000   25.950000   13.720000
  C     14.980000   26.240000   14.630000
  C     14.850000   27.810000   14.590000
  C     16.250000   28.400000   14.270000
  H     16.730000   27.520000   12.400000
  H     18.010000   27.440000   13.650000
  H     17.000000   25.370000   14.260000
  H     15.990000   25.480000   12.750000
  H     15.140000   25.920000   15.650000
  H     14.080000   25.700000   14.260000
  H     14.520000   28.170000   15.530000
  H     14.050000   28.100000   13.900000
  H     16.700000   28.630000   15.200000
  H     16.180000   29.390000   13.760000
  C     24.270000   21.370000   17.030000
  C     23.650000   21.070000   15.580000
  C     24.810000   20.840000   14.650000
  C     26.050000   21.350000   15.350000
  C     25.660000   22.030000   16.670000
  H     24.510000   20.460000   17.610000
  H     23.650000   22.160000   17.560000
  H     23.160000   21.980000   15.270000
  H     22.940000   20.250000   15.690000
  H     24.640000   21.480000   13.740000
  H     24.780000   19.750000   14.300000
  H     26.520000   22.110000   14.720000
  H     26.790000   20.560000   15.410000
  H     25.490000   23.120000   16.500000
  H     26.350000   21.940000   17.510000
  C     16.410000   20.690000   12.860000
  C     16.470000   22.170000   13.310000
  C     15.410000   22.440000   14.490000
  C     14.590000   21.120000   14.540000
  C     15.290000   19.990000   13.780000
  H     17.400000   20.240000   13.020000
  H     16.130000   20.640000   11.810000
  H     16.310000   22.850000   12.480000
  H     17.440000   22.440000   13.730000
  H     14.850000   23.400000   14.210000
  H     16.010000   22.580000   15.430000
  H     13.580000   21.180000   14.200000
  H     14.530000   20.790000   15.600000
  H     14.610000   19.320000   13.320000
  H     15.720000   19.390000   14.530000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.769406   33.183591   33.089105
   1 C     6.0000    0    12.011   31.841885   35.224495   34.052865
   2 C     6.0000    0    12.011   32.711159   37.851214   32.975721
   3 C     6.0000    0    12.011   34.600886   37.227605   30.934817
   4 C     6.0000    0    12.011   35.337879   34.430810   30.972611
   5 H     1.0000    0     1.008   32.862337   31.407248   32.597776
   6 H     1.0000    0     1.008   35.054420   32.616673   34.600886
   7 H     1.0000    0     1.008   31.822988   35.205598   36.131564
   8 H     1.0000    0     1.008   30.027748   34.393016   33.523742
   9 H     1.0000    0     1.008   33.485947   39.079536   34.506399
  10 H     1.0000    0     1.008   31.067098   38.739386   32.238728
  11 H     1.0000    0     1.008   36.320536   38.115776   31.312762
  12 H     1.0000    0     1.008   34.052865   37.964598   29.101782
  13 H     1.0000    0     1.008   37.359886   33.996173   31.161584
  14 H     1.0000    0     1.008   34.827653   33.485947   29.234063
  15 C     6.0000    0    12.011   40.780290   39.136228   37.208708
  16 C     6.0000    0    12.011   38.720488   37.133119   37.057529
  17 C     6.0000    0    12.011   39.740941   34.676475   38.342543
  18 C     6.0000    0    12.011   42.594427   35.073317   38.266954
  19 C     6.0000    0    12.011   43.312523   37.889009   37.926804
  20 H     1.0000    0     1.008   40.307858   40.648009   38.607105
  21 H     1.0000    0     1.008   41.063749   40.005502   35.337879
  22 H     1.0000    0     1.008   38.285851   36.509509   35.092214
  23 H     1.0000    0     1.008   37.000838   37.775625   37.851214
  24 H     1.0000    0     1.008   39.230715   32.956824   37.246502
  25 H     1.0000    0     1.008   39.060639   34.525296   40.213372
  26 H     1.0000    0     1.008   43.104653   33.977276   36.660687
  27 H     1.0000    0     1.008   43.388112   34.128454   39.929913
  28 H     1.0000    0     1.008   44.654229   38.437030   36.396125
  29 H     1.0000    0     1.008   43.841646   38.871667   39.684249
  30 C     6.0000    0    12.011   34.506399   44.314078   32.805646
  31 C     6.0000    0    12.011   36.320536   43.690468   30.651358
  32 C     6.0000    0    12.011   39.060639   44.314078   31.634015
  33 C     6.0000    0    12.011   38.701591   45.315633   34.506399
  34 C     6.0000    0    12.011   36.018180   44.540845   35.224495
  35 H     1.0000    0     1.008   33.164694   42.840091   32.919029
  36 H     1.0000    0     1.008   33.145796   45.806961   32.427700
  37 H     1.0000    0     1.008   35.942591   44.786509   28.950604
  38 H     1.0000    0     1.008   36.055975   41.781845   30.235618
  39 H     1.0000    0     1.008   39.797632   45.844756   30.500180
  40 H     1.0000    0     1.008   40.496831   42.896783   31.615118
  41 H     1.0000    0     1.008   38.890564   47.356537   34.695372
  42 H     1.0000    0     1.008   39.892119   44.427461   35.923694
  43 H     1.0000    0     1.008   35.167803   45.788064   36.509509
  44 H     1.0000    0     1.008   36.055975   42.802297   36.415023
  45 C     6.0000    0    12.011   32.049755   51.627318   25.473508
  46 C     6.0000    0    12.011   30.670255   49.038393   25.927043
  47 C     6.0000    0    12.011   28.308097   49.586414   27.646693
  48 C     6.0000    0    12.011   28.062433   52.553284   27.571104
  49 C     6.0000    0    12.011   30.708050   53.668222   26.966392
  50 H     1.0000    0     1.008   31.615118   52.005263   23.432604
  51 H     1.0000    0     1.008   34.033968   51.854085   25.794762
  52 H     1.0000    0     1.008   32.125344   47.942352   26.947495
  53 H     1.0000    0     1.008   30.216721   48.150222   24.094008
  54 H     1.0000    0     1.008   28.610454   48.981701   29.574214
  55 H     1.0000    0     1.008   26.607344   48.565962   26.947495
  56 H     1.0000    0     1.008   27.438823   53.233585   29.347447
  57 H     1.0000    0     1.008   26.550652   53.101304   26.267193
  58 H     1.0000    0     1.008   31.558426   54.102859   28.723837
  59 H     1.0000    0     1.008   30.575769   55.539051   26.002632
  60 C     6.0000    0    12.011   45.863653   40.383447   32.182036
  61 C     6.0000    0    12.011   44.692023   39.816530   29.441933
  62 C     6.0000    0    12.011   46.884105   39.381893   27.684488
  63 C     6.0000    0    12.011   49.227366   40.345653   29.007296
  64 C     6.0000    0    12.011   48.490373   41.630667   31.501735
  65 H     1.0000    0     1.008   46.317188   38.663797   33.278077
  66 H     1.0000    0     1.008   44.692023   41.876331   33.183591
  67 H     1.0000    0     1.008   43.766057   41.536180   28.856118
  68 H     1.0000    0     1.008   43.350318   38.266954   29.649803
  69 H     1.0000    0     1.008   46.562852   40.591317   25.964837
  70 H     1.0000    0     1.008   46.827414   37.322091   27.023084
  71 H     1.0000    0     1.008   50.115537   41.781845   27.816769
  72 H     1.0000    0     1.008   50.625763   38.852769   29.120680
  73 H     1.0000    0     1.008   48.169119   43.690468   31.180481
  74 H     1.0000    0     1.008   49.794284   41.460591   33.089105
  75 C     6.0000    0    12.011   31.010406   39.098434   24.301878
  76 C     6.0000    0    12.011   31.123789   41.895228   25.152255
  77 C     6.0000    0    12.011   29.120680   42.405454   27.382132
  78 C     6.0000    0    12.011   27.571104   39.911016   27.476618
  79 C     6.0000    0    12.011   28.893913   37.775625   26.040426
  80 H     1.0000    0     1.008   32.881235   38.248057   24.604234
  81 H     1.0000    0     1.008   30.481283   39.003947   22.317666
  82 H     1.0000    0     1.008   30.821433   43.180242   23.583782
  83 H     1.0000    0     1.008   32.956824   42.405454   25.945940
  84 H     1.0000    0     1.008   28.062433   44.219592   26.853008
  85 H     1.0000    0     1.008   30.254515   42.670016   29.158474
  86 H     1.0000    0     1.008   25.662481   40.024400   26.834111
  87 H     1.0000    0     1.008   27.457721   39.287406   29.479728
  88 H     1.0000    0     1.008   27.608899   36.509509   25.171152
  89 H     1.0000    0     1.008   29.706495   36.641790   27.457721

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.570636813525     0.00000000     0.00000000
 C      2   1   0     1.571177902085   107.48133616     0.00000000
 C      3   2   1     1.508409758653   105.08771823    14.48950280
 C      4   3   2     1.530653455228   111.78306684   349.70397053
 H      1   2   3     1.087014259336   112.67602359   218.18777961
 H      1   2   3     1.091970695577   110.82000710   104.26947285
 H      2   1   3     1.100090905335   108.92528935   238.54015096
 H      2   1   3     1.092520022700   102.15138423   128.76370952
 H      3   2   1     1.116557208566   111.05988709   251.02368132
 H      3   2   1     1.062967544189   106.53803128   133.63120448
 H      4   3   2     1.043551627856   110.02033367   236.92277114
 H      4   3   2     1.084942394784   112.59947736   121.37416988
 H      5   4   3     1.098999545041   116.84730653   236.39885209
 H      5   4   3     1.081341759112   111.86067180   118.15112232
 C     12   4   3     3.949126485693   137.23301828    45.05030142
 C     16  12   4     1.522530787866    55.62954002    17.85092734
 C     17  16  12     1.563329779669   107.98664353   141.06707467
 C     18  17  16     1.525057375970   102.47961156   339.53814776
 C     16  12   4     1.541298154154   130.97895132   104.81776908
 H     16  12   4     1.118078709215   119.15077429   280.04923887
 H     16  12   4     1.101907437129    55.15350446   186.20523720
 H     17  16  12     1.115078472575   113.74779917    26.98865171
 H     17  16  12     1.058347768930   111.78047429   266.02799410
 H     18  17  16     1.112384825499   111.69295764   222.01950745
 H     18  17  16     1.056456340792   110.66308984    98.95139553
 H     19  18  17     1.063860893162   101.37157995   260.93094505
 H     19  18  17     1.095810202544   107.19356016   148.73043303
 H     20  16  12     1.115481958617   105.24906699    63.03737778
 H     20  16  12     1.101680534456   103.11877658   177.44023814
 C     10   3   2     2.962178252570   113.01090922   188.08259550
 C     31  10   3     1.526466507985    98.01286952   302.60952992
 C     32  31  10     1.575372971712   106.68180757   256.37980993
 C     33  32  31     1.620925661466   105.67214650     0.46722436
 C     31  10   3     1.514199458460    85.04259807   194.65384179
 H     31  10   3     1.056456340792    33.88195445    52.71198326
 H     31  10   3     1.087428158547   127.91784432    74.51573830
 H     32  31  10     1.089219904335   112.73625096   136.42429435
 H     32  31  10     1.043120319043   106.40491459    17.65408124
 H     33  32  31     1.080833012079   107.81017807   244.56487910
 H     33  32  31     1.067801479677   120.32331340   123.92911061
 H     34  33  32     1.089219904335   113.54922490   255.92968656
 H     34  33  32     1.086416126537   115.97207564   129.68092311
 H     35  31  10     1.049047186737   111.78813499   248.08601111
 H     35  31  10     1.115212984142   114.93800438     0.20439469
 C     38  32  31     4.553416299879   147.17155458    16.51532143
 C     46  38  32     1.570795976567    56.98399171   275.99532056
 C     47  46  38     1.573117923107   107.27019486   122.82498433
 C     48  47  46     1.575880706145   103.56366508    13.11201255
 C     46  38  32     1.514793715329   124.61923171     7.22158492
 H     46  38  32     1.122185367932   128.55860889   197.64397717
 H     46  38  32     1.070420478130    65.23934500   101.75532102
 H     47  46  38     1.104943437466   102.04185198     5.42860798
 H     47  46  38     1.104264461078   109.75555892   247.72901904
 H     48  47  46     1.080925529350   111.94223687   255.44127608
 H     48  47  46     1.112879148875   111.15112452   136.04476195
 H     49  48  47     1.059292216530   109.98391353   215.54237817
 H     49  48  47     1.095536398300   109.87377606   101.67376869
 H     50  46  38     1.058442251613   114.44948079    35.51475082
 H     50  46  38     1.115840490393   115.06217016   155.39315952
 C     29  20  16     2.538385313541   154.67489051   352.21128224
 C     61  29  20     1.605272562526   128.33986272   306.42638018
 C     62  61  29     1.504460036026   106.80665249   228.64813419
 C     63  62  61     1.512514462741   107.12650575   344.80216830
 C     64  63  62     1.535219853962   109.81668645   354.49791791
 H     61  29  20     1.105486318323    42.25192137   222.43886970
 H     61  29  20     1.135517503168    74.60894595    49.89240334
 H     62  61  29     1.079027339783   106.09842120   114.13187655
 H     62  61  29     1.090229333673   107.51476805   354.64364810
 H     63  62  61     1.125433249909   107.24308694   229.25585001
 H     63  62  61     1.145207404796   108.31458926   114.24547164
 H     64  63  62     1.093343495888   108.67084935   237.45112964
 H     64  63  62     1.084112540284   109.84677328   124.06609193
 H     65  64  63     1.116198907005   109.89366895   268.79739076
 H     65  64  63     1.090779537762   117.70316229   145.88241879
 C     13   4   3     3.066545287453   162.02851099   304.99372953
 C     76  13   4     1.548063306199    85.75252082   117.87532201
 C     77  76  13     1.609005904278   110.36961429   282.53814001
 C     78  77  76     1.554766863552   103.21295851   351.37451420
 C     79  78  77     1.531176018621   111.68375524    15.08155963
 H     76  13   4     1.099181513673    47.65899761   237.47228309
 H     76  13   4     1.087841900278   157.76244118   252.67553675
 H     77  76  13     1.084850220076   111.78598686   158.44704678
 H     77  76  13     1.090962877462   112.51813224    39.68931772
 H     78  77  76     1.146123902552   106.45598720   227.08159793
 H     78  77  76     1.123921705458   106.41369518   108.44622210
 H     79  78  77     1.067379969833   116.17341858   250.03081704
 H     79  78  77     1.111800341788   108.12677391   131.56384437
 H     80  79  78     1.059669759878   112.87433677   213.04612578
 H     80  79  78     1.052330746486   104.70437140   102.70624659

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.968073433417     0.00000000     0.00000000
 C      2   1   0     2.969095942609   107.48133616     0.00000000
 C      3   2   1     2.850481341589   105.08771823    14.48950280
 C      4   3   2     2.892515836320   111.78306684   349.70397053
 H      1   2   3     2.054159253812   112.67602359   218.18777961
 H      1   2   3     2.063525560909   110.82000710   104.26947285
 H      2   1   3     2.078870533500   108.92528935   238.54015096
 H      2   1   3     2.064563638728   102.15138423   128.76370952
 H      3   2   1     2.109987337045   111.05988709   251.02368132
 H      3   2   1     2.008717547765   106.53803128   133.63120448
 H      4   3   2     1.972026783255   110.02033367   236.92277114
 H      4   3   2     2.050243997223   112.59947736   121.37416988
 H      5   4   3     2.076808161431   116.84730653   236.39885209
 H      5   4   3     2.043439781895   111.86067180   118.15112232
 C     12   4   3     7.462767526174   137.23301828    45.05030142
 C     16  12   4     2.877166219530    55.62954002    17.85092734
 C     17  16  12     2.954265140578   107.98664353   141.06707467
 C     18  17  16     2.881940779100   102.47961156   339.53814776
 C     16  12   4     2.912631402070   130.97895132   104.81776908
 H     16  12   4     2.112862556585   119.15077429   280.04923887
 H     16  12   4     2.082303281105    55.15350446   186.20523720
 H     17  16  12     2.107192930998   113.74779917    26.98865171
 H     17  16  12     1.999987437725   111.78047429   266.02799410
 H     18  17  16     2.102102675723   111.69295764   222.01950745
 H     18  17  16     1.996413156542   110.66308984    98.95139553
 H     19  18  17     2.010405732666   101.37157995   260.93094505
 H     19  18  17     2.070781177565   107.19356016   148.73043303
 H     20  16  12     2.107955409116   105.24906699    63.03737778
 H     20  16  12     2.081874497194   103.11877658   177.44023814
 C     10   3   2     5.597705657215   113.01090922   188.08259550
 C     31  10   3     2.884603652695    98.01286952   302.60952992
 C     32  31  10     2.977023475317   106.68180757   256.37980993
 C     33  32  31     3.063105583616   105.67214650     0.46722436
 C     31  10   3     2.861422288621    85.04259807   194.65384179
 H     31  10   3     1.996413156542    33.88195445    52.71198326
 H     31  10   3     2.054941409967   127.91784432    74.51573830
 H     32  31  10     2.058327318809   112.73625096   136.42429435
 H     32  31  10     1.971211727719   106.40491459    17.65408124
 H     33  32  31     2.042478389331   107.81017807   244.56487910
 H     33  32  31     2.017852361985   120.32331340   123.92911061
 H     34  33  32     2.058327318809   113.54922490   255.92968656
 H     34  33  32     2.053028946631   115.97207564   129.68092311
 H     35  31  10     1.982411884493   111.78813499   248.08601111
 H     35  31  10     2.107447121022   114.93800438     0.20439469
 C     38  32  31     8.604709780504   147.17155458    16.51532143
 C     46  38  32     2.968374207978    56.98399171   275.99532056
 C     47  46  38     2.972762051035   107.27019486   122.82498433
 C     48  47  46     2.977982954344   103.56366508    13.11201255
 C     46  38  32     2.862545271357   124.61923171     7.22158492
 H     46  38  32     2.120623016885   128.55860889   197.64397717
 H     46  38  32     2.022801551807    65.23934500   101.75532102
 H     47  46  38     2.088040490285   102.04185198     5.42860798
 H     47  46  38     2.086757410860   109.75555892   247.72901904
 H     48  47  46     2.042653221635   111.94223687   255.44127608
 H     48  47  46     2.103036811524   111.15112452   136.04476195
 H     49  48  47     2.001772185035   109.98391353   215.54237817
 H     49  48  47     2.070263762529   109.87377606   101.67376869
 H     50  46  38     2.000165984120   114.44948079    35.51475082
 H     50  46  38     2.108632935983   115.06217016   155.39315952
 C     29  20  16     4.796853064960   154.67489051   352.21128224
 C     61  29  20     3.033525513473   128.33986272   306.42638018
 C     62  61  29     2.843017447519   106.80665249   228.64813419
 C     63  62  61     2.858238108175   107.12650575   344.80216830
 C     64  63  62     2.901145079347   109.81668645   354.49791791
 H     61  29  20     2.089066386428    42.25192137   222.43886970
 H     61  29  20     2.145817101261    74.60894595    49.89240334
 H     62  61  29     2.039066163204   106.09842120   114.13187655
 H     62  61  29     2.060234863808   107.51476805   354.64364810
 H     63  62  61     2.126760624336   107.24308694   229.25585001
 H     63  62  61     2.164128361603   108.31458926   114.24547164
 H     64  63  62     2.066119777532   108.67084935   237.45112964
 H     64  63  62     2.048675799486   109.84677328   124.06609193
 H     65  64  63     2.109310245222   109.89366895   268.79739076
 H     65  64  63     2.061274598855   117.70316229   145.88241879
 C     13   4   3     5.794930770553   162.02851099   304.99372953
 C     76  13   4     2.925415686689    85.75252082   117.87532201
 C     77  76  13     3.040580506947   110.36961429   282.53814001
 C     78  77  76     2.938083574209   103.21295851   351.37451420
 C     79  78  77     2.893503338022   111.68375524    15.08155963
 H     76  13   4     2.077152032311    47.65899761   237.47228309
 H     76  13   4     2.055723268530   157.76244118   252.67553675
 H     77  76  13     2.050069812269   111.78598686   158.44704678
 H     77  76  13     2.061621060678   112.51813224    39.68931772
 H     78  77  76     2.165860291363   106.45598720   227.08159793
 H     78  77  76     2.123904219286   106.41369518   108.44622210
 H     79  78  77     2.017055823817   116.17341858   250.03081704
 H     79  78  77     2.100998161579   108.12677391   131.56384437
 H     80  79  78     2.002485638568   112.87433677   213.04612578
 H     80  79  78     1.988616913164   104.70437140   102.70624659

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     87015
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158459
          la=0 lb=0:  30276 shell pairs
          la=1 lb=0:  27363 shell pairs
          la=1 lb=1:   6239 shell pairs
          la=2 lb=0:  10182 shell pairs
          la=2 lb=1:   4541 shell pairs
          la=2 lb=2:    866 shell pairs
          la=3 lb=0:   4590 shell pairs
          la=3 lb=1:   2056 shell pairs
          la=3 lb=2:    738 shell pairs
          la=3 lb=3:    164 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=   3048.107149299136 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.3 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            ....   3048.1071492991 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.387e-05
Time for diagonalization                   ...    0.249 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.269 sec
Total time needed                          ...    0.530 sec

Time for model grid setup =    0.886 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 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                  ...    46597
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94793
Total number of batches                      ...     1519
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
UseSFitting                                  ... on

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

Total number of grid points                  ...   204195
Total number of batches                      ...     3239
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    4.467 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4802090963   0.000000000000 0.03369523  0.00042622  0.2203131 0.7000
  1  -1170.0990413158  -0.618832219524 0.02735290  0.00034182  0.1635627 0.7000
                               ***Turning on DIIS***
  2  -1170.4657919455  -0.366750629738 0.02000118  0.00022976  0.1209668 0.7000
  3  -1174.7900594875  -4.324267541978 0.04962462  0.00050794  0.0890537 0.0000
  4  -1171.0184633680   3.771596119454 0.00503478  0.00009027  0.0084585 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  -1171.24295933  -0.2244959630  0.000895  0.000895  0.002550  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21944048   0.0235188558  0.000405  0.000501  0.002931  0.000039
  7  -1171.21956720  -0.0001267217  0.000135  0.000268  0.001015  0.000015
  8  -1171.21958649  -0.0000192956  0.000055  0.000041  0.000341  0.000004
  9  -1171.21958782  -0.0000013311  0.000010  0.000012  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.482616574 Eh
New exchange energy                            =   -177.482764354 Eh
Exchange energy change after final integration =     -0.000147780 Eh
Total energy after final integration           =  -1171.219735565 Eh
Final COS-X integration done in                =    49.502 sec

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

Total Energy       :        -1171.21973557 Eh          -31870.50927 eV

Components:
Nuclear Repulsion  :         3048.10714930 Eh           82943.21228 eV
Electronic Energy  :        -4219.32688486 Eh         -114813.72155 eV
One Electron Energy:        -7649.18201574 Eh         -208144.82453 eV
Two Electron Energy:         3429.85513088 Eh           93331.10297 eV
Max COSX asymmetry :            0.00000644 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.49825682 Eh          -63715.40680 eV
Kinetic Energy     :         1170.27852125 Eh           31844.89753 eV
Virial Ratio       :            2.00080427


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

  Last Energy change         ...    3.8328e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5848e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4002e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.9415e-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     -11.224319      -305.4293 
   1   2.0000     -11.224187      -305.4257 
   2   2.0000     -11.218877      -305.2812 
   3   2.0000     -11.218365      -305.2672 
   4   2.0000     -11.217559      -305.2453 
   5   2.0000     -11.217320      -305.2388 
   6   2.0000     -11.216656      -305.2207 
   7   2.0000     -11.213142      -305.1251 
   8   2.0000     -11.212751      -305.1145 
   9   2.0000     -11.212239      -305.1005 
  10   2.0000     -11.211940      -305.0924 
  11   2.0000     -11.211105      -305.0697 
  12   2.0000     -11.209661      -305.0304 
  13   2.0000     -11.209620      -305.0293 
  14   2.0000     -11.208655      -305.0030 
  15   2.0000     -11.208240      -304.9917 
  16   2.0000     -11.208201      -304.9907 
  17   2.0000     -11.208052      -304.9866 
  18   2.0000     -11.207650      -304.9757 
  19   2.0000     -11.207537      -304.9726 
  20   2.0000     -11.207066      -304.9598 
  21   2.0000     -11.206610      -304.9474 
  22   2.0000     -11.205962      -304.9297 
  23   2.0000     -11.205856      -304.9268 
  24   2.0000     -11.205605      -304.9200 
  25   2.0000     -11.203938      -304.8746 
  26   2.0000     -11.203480      -304.8622 
  27   2.0000     -11.200814      -304.7896 
  28   2.0000     -11.200576      -304.7832 
  29   2.0000     -11.196810      -304.6807 
  30   2.0000      -1.109530       -30.1919 
  31   2.0000      -1.108052       -30.1516 
  32   2.0000      -1.105459       -30.0811 
  33   2.0000      -1.100810       -29.9546 
  34   2.0000      -1.099987       -29.9322 
  35   2.0000      -1.090229       -29.6666 
  36   2.0000      -0.968554       -26.3557 
  37   2.0000      -0.966713       -26.3056 
  38   2.0000      -0.962926       -26.2026 
  39   2.0000      -0.961078       -26.1523 
  40   2.0000      -0.960760       -26.1436 
  41   2.0000      -0.958145       -26.0724 
  42   2.0000      -0.957187       -26.0464 
  43   2.0000      -0.953574       -25.9481 
  44   2.0000      -0.952112       -25.9083 
  45   2.0000      -0.951964       -25.9043 
  46   2.0000      -0.949970       -25.8500 
  47   2.0000      -0.942775       -25.6542 
  48   2.0000      -0.787519       -21.4295 
  49   2.0000      -0.777957       -21.1693 
  50   2.0000      -0.777198       -21.1486 
  51   2.0000      -0.776162       -21.1204 
  52   2.0000      -0.775535       -21.1034 
  53   2.0000      -0.770712       -20.9721 
  54   2.0000      -0.769488       -20.9388 
  55   2.0000      -0.768905       -20.9230 
  56   2.0000      -0.765038       -20.8177 
  57   2.0000      -0.760865       -20.7042 
  58   2.0000      -0.759697       -20.6724 
  59   2.0000      -0.758142       -20.6301 
  60   2.0000      -0.661657       -18.0046 
  61   2.0000      -0.657346       -17.8873 
  62   2.0000      -0.656314       -17.8592 
  63   2.0000      -0.652990       -17.7688 
  64   2.0000      -0.648973       -17.6595 
  65   2.0000      -0.643573       -17.5125 
  66   2.0000      -0.642108       -17.4726 
  67   2.0000      -0.638232       -17.3672 
  68   2.0000      -0.633544       -17.2396 
  69   2.0000      -0.632376       -17.2078 
  70   2.0000      -0.629612       -17.1326 
  71   2.0000      -0.622521       -16.9397 
  72   2.0000      -0.583312       -15.8727 
  73   2.0000      -0.576917       -15.6987 
  74   2.0000      -0.575164       -15.6510 
  75   2.0000      -0.574572       -15.6349 
  76   2.0000      -0.573294       -15.6001 
  77   2.0000      -0.571068       -15.5396 
  78   2.0000      -0.569939       -15.5088 
  79   2.0000      -0.568219       -15.4620 
  80   2.0000      -0.566040       -15.4027 
  81   2.0000      -0.561749       -15.2860 
  82   2.0000      -0.557191       -15.1619 
  83   2.0000      -0.554440       -15.0871 
  84   2.0000      -0.495219       -13.4756 
  85   2.0000      -0.491127       -13.3642 
  86   2.0000      -0.486944       -13.2504 
  87   2.0000      -0.485447       -13.2097 
  88   2.0000      -0.480930       -13.0868 
  89   2.0000      -0.480435       -13.0733 
  90   2.0000      -0.478263       -13.0142 
  91   2.0000      -0.476538       -12.9673 
  92   2.0000      -0.475626       -12.9424 
  93   2.0000      -0.473816       -12.8932 
  94   2.0000      -0.472721       -12.8634 
  95   2.0000      -0.470404       -12.8003 
  96   2.0000      -0.469655       -12.7800 
  97   2.0000      -0.468104       -12.7378 
  98   2.0000      -0.464285       -12.6338 
  99   2.0000      -0.463099       -12.6016 
 100   2.0000      -0.461058       -12.5460 
 101   2.0000      -0.459723       -12.5097 
 102   2.0000      -0.458377       -12.4731 
 103   2.0000      -0.455924       -12.4063 
 104   2.0000      -0.454279       -12.3616 
 105   2.0000      -0.454001       -12.3540 
 106   2.0000      -0.450817       -12.2673 
 107   2.0000      -0.449213       -12.2237 
 108   2.0000      -0.448788       -12.2121 
 109   2.0000      -0.447495       -12.1769 
 110   2.0000      -0.446104       -12.1391 
 111   2.0000      -0.443787       -12.0761 
 112   2.0000      -0.439805       -11.9677 
 113   2.0000      -0.437480       -11.9044 
 114   2.0000      -0.436043       -11.8653 
 115   2.0000      -0.435341       -11.8462 
 116   2.0000      -0.434266       -11.8170 
 117   2.0000      -0.432347       -11.7647 
 118   2.0000      -0.428862       -11.6699 
 119   2.0000      -0.428293       -11.6544 
 120   0.0000       0.110506         3.0070 
 121   0.0000       0.121030         3.2934 
 122   0.0000       0.128573         3.4986 
 123   0.0000       0.135422         3.6850 
 124   0.0000       0.142058         3.8656 
 125   0.0000       0.146588         3.9889 
 126   0.0000       0.150815         4.1039 
 127   0.0000       0.155565         4.2331 
 128   0.0000       0.160347         4.3633 
 129   0.0000       0.163945         4.4612 
 130   0.0000       0.166121         4.5204 
 131   0.0000       0.169330         4.6077 
 132   0.0000       0.171973         4.6796 
 133   0.0000       0.176316         4.7978 
 134   0.0000       0.177760         4.8371 
 135   0.0000       0.180961         4.9242 
 136   0.0000       0.185009         5.0343 
 137   0.0000       0.185656         5.0519 
 138   0.0000       0.186274         5.0688 
 139   0.0000       0.190023         5.1708 
 140   0.0000       0.193964         5.2780 
 141   0.0000       0.194520         5.2931 
 142   0.0000       0.198008         5.3881 
 143   0.0000       0.201824         5.4919 
 144   0.0000       0.203509         5.5378 
 145   0.0000       0.204589         5.5672 
 146   0.0000       0.206694         5.6244 
 147   0.0000       0.210399         5.7252 
 148   0.0000       0.215140         5.8543 
 149   0.0000       0.217161         5.9093 
 150   0.0000       0.219177         5.9641 
 151   0.0000       0.222119         6.0442 
 152   0.0000       0.225468         6.1353 
 153   0.0000       0.227681         6.1955 
 154   0.0000       0.232732         6.3330 
 155   0.0000       0.234997         6.3946 
 156   0.0000       0.241489         6.5712 
 157   0.0000       0.246726         6.7138 
 158   0.0000       0.250218         6.8088 
 159   0.0000       0.255013         6.9393 
 160   0.0000       0.258065         7.0223 
 161   0.0000       0.259178         7.0526 
 162   0.0000       0.259633         7.0650 
 163   0.0000       0.262297         7.1375 
 164   0.0000       0.265898         7.2355 
 165   0.0000       0.267308         7.2738 
 166   0.0000       0.270504         7.3608 
 167   0.0000       0.272409         7.4126 
 168   0.0000       0.275990         7.5101 
 169   0.0000       0.278057         7.5663 
 170   0.0000       0.278871         7.5885 
 171   0.0000       0.281733         7.6663 
 172   0.0000       0.283005         7.7010 
 173   0.0000       0.285116         7.7584 
 174   0.0000       0.289633         7.8813 
 175   0.0000       0.291632         7.9357 
 176   0.0000       0.292617         7.9625 
 177   0.0000       0.293837         7.9957 
 178   0.0000       0.295195         8.0327 
 179   0.0000       0.300285         8.1712 
 180   0.0000       0.301109         8.1936 
 181   0.0000       0.302102         8.2206 
 182   0.0000       0.308408         8.3922 
 183   0.0000       0.309990         8.4352 
 184   0.0000       0.311189         8.4679 
 185   0.0000       0.315098         8.5742 
 186   0.0000       0.317103         8.6288 
 187   0.0000       0.321166         8.7394 
 188   0.0000       0.323128         8.7928 
 189   0.0000       0.324319         8.8252 
 190   0.0000       0.326871         8.8946 
 191   0.0000       0.329471         8.9654 
 192   0.0000       0.332116         9.0373 
 193   0.0000       0.336333         9.1521 
 194   0.0000       0.336405         9.1541 
 195   0.0000       0.343526         9.3478 
 196   0.0000       0.343875         9.3573 
 197   0.0000       0.347913         9.4672 
 198   0.0000       0.349759         9.5174 
 199   0.0000       0.352428         9.5900 
 200   0.0000       0.360822         9.8185 
 201   0.0000       0.361750         9.8437 
 202   0.0000       0.364873         9.9287 
 203   0.0000       0.365777         9.9533 
 204   0.0000       0.372603        10.1390 
 205   0.0000       0.374822        10.1994 
 206   0.0000       0.376533        10.2460 
 207   0.0000       0.379343        10.3224 
 208   0.0000       0.382657        10.4126 
 209   0.0000       0.384564        10.4645 
 210   0.0000       0.387172        10.5355 
 211   0.0000       0.390358        10.6222 
 212   0.0000       0.395683        10.7671 
 213   0.0000       0.398474        10.8430 
 214   0.0000       0.402739        10.9591 
 215   0.0000       0.403806        10.9881 
 216   0.0000       0.411201        11.1893 
 217   0.0000       0.412691        11.2299 
 218   0.0000       0.417402        11.3581 
 219   0.0000       0.418897        11.3988 
 220   0.0000       0.421025        11.4567 
 221   0.0000       0.428215        11.6523 
 222   0.0000       0.431714        11.7475 
 223   0.0000       0.435143        11.8409 
 224   0.0000       0.436146        11.8681 
 225   0.0000       0.437159        11.8957 
 226   0.0000       0.447339        12.1727 
 227   0.0000       0.449766        12.2388 
 228   0.0000       0.455473        12.3940 
 229   0.0000       0.456314        12.4169 
 230   0.0000       0.460000        12.5172 
 231   0.0000       0.463566        12.6143 
 232   0.0000       0.466880        12.7045 
 233   0.0000       0.469416        12.7735 
 234   0.0000       0.476313        12.9611 
 235   0.0000       0.483162        13.1475 
 236   0.0000       0.483767        13.1640 
 237   0.0000       0.492337        13.3972 
 238   0.0000       0.497950        13.5499 
 239   0.0000       0.500942        13.6313 
 240   0.0000       0.503361        13.6972 
 241   0.0000       0.510272        13.8852 
 242   0.0000       0.511790        13.9265 
 243   0.0000       0.513441        13.9714 
 244   0.0000       0.516131        14.0446 
 245   0.0000       0.520220        14.1559 
 246   0.0000       0.522803        14.2262 
 247   0.0000       0.527371        14.3505 
 248   0.0000       0.530078        14.4241 
 249   0.0000       0.532901        14.5010 
 250   0.0000       0.534978        14.5575 
 251   0.0000       0.538250        14.6465 
 252   0.0000       0.540067        14.6960 
 253   0.0000       0.547262        14.8917 
 254   0.0000       0.549565        14.9544 
 255   0.0000       0.550169        14.9708 
 256   0.0000       0.554691        15.0939 
 257   0.0000       0.559602        15.2275 
 258   0.0000       0.561993        15.2926 
 259   0.0000       0.563563        15.3353 
 260   0.0000       0.564503        15.3609 
 261   0.0000       0.568239        15.4626 
 262   0.0000       0.570245        15.5172 
 263   0.0000       0.573335        15.6012 
 264   0.0000       0.574002        15.6194 
 265   0.0000       0.577136        15.7047 
 266   0.0000       0.579037        15.7564 
 267   0.0000       0.581228        15.8160 
 268   0.0000       0.582284        15.8447 
 269   0.0000       0.584578        15.9072 
 270   0.0000       0.585646        15.9362 
 271   0.0000       0.587972        15.9995 
 272   0.0000       0.589495        16.0410 
 273   0.0000       0.591585        16.0978 
 274   0.0000       0.593950        16.1622 
 275   0.0000       0.594504        16.1773 
 276   0.0000       0.597418        16.2566 
 277   0.0000       0.599472        16.3125 
 278   0.0000       0.601042        16.3552 
 279   0.0000       0.602165        16.3857 
 280   0.0000       0.603872        16.4322 
 281   0.0000       0.605725        16.4826 
 282   0.0000       0.609374        16.5819 
 283   0.0000       0.610551        16.6139 
 284   0.0000       0.613316        16.6892 
 285   0.0000       0.614485        16.7210 
 286   0.0000       0.618602        16.8330 
 287   0.0000       0.619053        16.8453 
 288   0.0000       0.620311        16.8795 
 289   0.0000       0.622277        16.9330 
 290   0.0000       0.623731        16.9726 
 291   0.0000       0.625453        17.0194 
 292   0.0000       0.630106        17.1460 
 293   0.0000       0.632617        17.2144 
 294   0.0000       0.634933        17.2774 
 295   0.0000       0.636819        17.3287 
 296   0.0000       0.637192        17.3389 
 297   0.0000       0.639508        17.4019 
 298   0.0000       0.639773        17.4091 
 299   0.0000       0.645235        17.5577 
 300   0.0000       0.645891        17.5756 
 301   0.0000       0.647537        17.6204 
 302   0.0000       0.649649        17.6778 
 303   0.0000       0.651849        17.7377 
 304   0.0000       0.656498        17.8642 
 305   0.0000       0.659221        17.9383 
 306   0.0000       0.659547        17.9472 
 307   0.0000       0.664651        18.0861 
 308   0.0000       0.666144        18.1267 
 309   0.0000       0.670142        18.2355 
 310   0.0000       0.672014        18.2864 
 311   0.0000       0.676118        18.3981 
 312   0.0000       0.678227        18.4555 
 313   0.0000       0.681030        18.5318 
 314   0.0000       0.684065        18.6143 
 315   0.0000       0.685342        18.6491 
 316   0.0000       0.687221        18.7002 
 317   0.0000       0.688620        18.7383 
 318   0.0000       0.691100        18.8058 
 319   0.0000       0.697204        18.9719 
 320   0.0000       0.699156        19.0250 
 321   0.0000       0.700466        19.0606 
 322   0.0000       0.703785        19.1510 
 323   0.0000       0.706084        19.2135 
 324   0.0000       0.710343        19.3294 
 325   0.0000       0.712688        19.3932 
 326   0.0000       0.713695        19.4206 
 327   0.0000       0.715779        19.4773 
 328   0.0000       0.717910        19.5353 
 329   0.0000       0.719055        19.5665 
 330   0.0000       0.725112        19.7313 
 331   0.0000       0.726119        19.7587 
 332   0.0000       0.728667        19.8280 
 333   0.0000       0.732479        19.9318 
 334   0.0000       0.732808        19.9407 
 335   0.0000       0.735748        20.0207 
 336   0.0000       0.740065        20.1382 
 337   0.0000       0.741868        20.1873 
 338   0.0000       0.744165        20.2498 
 339   0.0000       0.750219        20.4145 
 340   0.0000       0.756331        20.5808 
 341   0.0000       0.759459        20.6659 
 342   0.0000       0.760948        20.7065 
 343   0.0000       0.763276        20.7698 
 344   0.0000       0.767901        20.8956 
 345   0.0000       0.772288        21.0150 
 346   0.0000       0.776893        21.1403 
 347   0.0000       0.778245        21.1771 
 348   0.0000       0.782649        21.2970 
 349   0.0000       0.787131        21.4189 
 350   0.0000       0.788505        21.4563 
 351   0.0000       0.790613        21.5137 
 352   0.0000       0.798399        21.7255 
 353   0.0000       0.803034        21.8517 
 354   0.0000       0.805923        21.9303 
 355   0.0000       0.809735        22.0340 
 356   0.0000       0.813493        22.1363 
 357   0.0000       0.815696        22.1962 
 358   0.0000       0.822096        22.3704 
 359   0.0000       0.824551        22.4372 
 360   0.0000       0.833493        22.6805 
 361   0.0000       0.838059        22.8047 
 362   0.0000       0.840370        22.8676 
 363   0.0000       0.842517        22.9260 
 364   0.0000       0.855286        23.2735 
 365   0.0000       0.860422        23.4133 
 366   0.0000       0.860774        23.4228 
 367   0.0000       0.862390        23.4668 
 368   0.0000       0.866257        23.5721 
 369   0.0000       0.873242        23.7621 
 370   0.0000       0.875761        23.8307 
 371   0.0000       0.881145        23.9772 
 372   0.0000       0.883329        24.0366 
 373   0.0000       0.888005        24.1638 
 374   0.0000       0.892898        24.2970 
 375   0.0000       0.895379        24.3645 
 376   0.0000       0.898565        24.4512 
 377   0.0000       0.901252        24.5243 
 378   0.0000       0.908961        24.7341 
 379   0.0000       0.913730        24.8639 
 380   0.0000       0.919354        25.0169 
 381   0.0000       0.921721        25.0813 
 382   0.0000       0.925293        25.1785 
 383   0.0000       0.932707        25.3802 
 384   0.0000       0.943687        25.6790 
 385   0.0000       0.947020        25.7697 
 386   0.0000       0.956435        26.0259 
 387   0.0000       0.960705        26.1421 
 388   0.0000       0.967837        26.3362 
 389   0.0000       0.979778        26.6611 
 390   0.0000       0.987236        26.8640 
 391   0.0000       0.991704        26.9856 
 392   0.0000       0.999358        27.1939 
 393   0.0000       1.007002        27.4019 
 394   0.0000       1.012083        27.5402 
 395   0.0000       1.034768        28.1575 
 396   0.0000       1.052285        28.6341 
 397   0.0000       1.054748        28.7012 
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 1129   0.0000       4.396635       119.6385 
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 1135   0.0000       4.442340       120.8822 
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 1207   0.0000       4.956923       134.8847 
 1208   0.0000       4.984809       135.6436 
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 1210   0.0000       5.007979       136.2740 
 1211   0.0000       5.019045       136.5752 
 1212   0.0000       5.037301       137.0719 
 1213   0.0000       5.044154       137.2584 
 1214   0.0000       5.045356       137.2911 
 1215   0.0000       5.057585       137.6239 
 1216   0.0000       5.092692       138.5792 
 1217   0.0000       5.112091       139.1071 
 1218   0.0000       5.121344       139.3588 
 1219   0.0000       5.124310       139.4396 
 1220   0.0000       5.136958       139.7837 
 1221   0.0000       5.152728       140.2129 
 1222   0.0000       5.154298       140.2556 
 1223   0.0000       5.183459       141.0491 
 1224   0.0000       5.199487       141.4852 
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 1226   0.0000       5.211209       141.8042 
 1227   0.0000       5.223717       142.1446 
 1228   0.0000       5.226399       142.2175 
 1229   0.0000       5.244812       142.7186 
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 1232   0.0000       5.261726       143.1788 
 1233   0.0000       5.265887       143.2921 
 1234   0.0000       5.268903       143.3741 
 1235   0.0000       5.281251       143.7101 
 1236   0.0000       5.282959       143.7566 
 1237   0.0000       5.291474       143.9883 
 1238   0.0000       5.298445       144.1780 
 1239   0.0000       5.303356       144.3117 
 1240   0.0000       5.317178       144.6878 
 1241   0.0000       5.324638       144.8908 
 1242   0.0000       5.332931       145.1164 
 1243   0.0000       5.342399       145.3741 
 1244   0.0000       5.343530       145.4049 
 1245   0.0000       5.345564       145.4602 
 1246   0.0000       5.352828       145.6579 
 1247   0.0000       5.369288       146.1058 
 1248   0.0000       5.383049       146.4802 
 1249   0.0000       5.386492       146.5739 
 1250   0.0000       5.393020       146.7515 
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 1254   0.0000       5.419848       147.4816 
 1255   0.0000       5.430561       147.7731 
 1256   0.0000       5.442609       148.1009 
 1257   0.0000       5.479924       149.1163 
 1258   0.0000       5.491677       149.4361 
 1259   0.0000       5.505982       149.8254 
 1260   0.0000      23.319025       634.5429 
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 1262   0.0000      23.360754       635.6784 
 1263   0.0000      23.375155       636.0703 
 1264   0.0000      23.401170       636.7782 
 1265   0.0000      23.420109       637.2936 
 1266   0.0000      23.507752       639.6784 
 1267   0.0000      23.518200       639.9628 
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 1275   0.0000      23.651763       643.5972 
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 1286   0.0000      23.748895       646.2403 
 1287   0.0000      23.812004       647.9576 
 1288   0.0000      23.823314       648.2653 
 1289   0.0000      23.855357       649.1373 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.181209
   1 C :   -0.164940
   2 C :   -0.189742
   3 C :   -0.160418
   4 C :   -0.156822
   5 H :    0.091557
   6 H :    0.068559
   7 H :    0.082599
   8 H :    0.091716
   9 H :    0.098472
  10 H :    0.084115
  11 H :    0.085482
  12 H :    0.080961
  13 H :    0.092483
  14 H :    0.085452
  15 C :   -0.169060
  16 C :   -0.137125
  17 C :   -0.140612
  18 C :   -0.157366
  19 C :   -0.120625
  20 H :    0.082431
  21 H :    0.063956
  22 H :    0.014841
  23 H :    0.087150
  24 H :    0.081829
  25 H :    0.078295
  26 H :    0.075027
  27 H :    0.085939
  28 H :    0.058129
  29 H :    0.082037
  30 C :   -0.182040
  31 C :   -0.154251
  32 C :   -0.162544
  33 C :   -0.154825
  34 C :   -0.133505
  35 H :    0.070496
  36 H :    0.085858
  37 H :    0.087540
  38 H :    0.062988
  39 H :    0.087151
  40 H :    0.068231
  41 H :    0.086956
  42 H :    0.086020
  43 H :    0.078708
  44 H :    0.067562
  45 C :   -0.143774
  46 C :   -0.169771
  47 C :   -0.211322
  48 C :   -0.137486
  49 C :   -0.164547
  50 H :    0.067076
  51 H :    0.099338
  52 H :    0.065989
  53 H :    0.093037
  54 H :    0.090233
  55 H :    0.092237
  56 H :    0.076696
  57 H :    0.082510
  58 H :    0.074728
  59 H :    0.085703
  60 C :   -0.196872
  61 C :   -0.168161
  62 C :   -0.166036
  63 C :   -0.161495
  64 C :   -0.169630
  65 H :    0.084590
  66 H :    0.099180
  67 H :    0.081534
  68 H :    0.091686
  69 H :    0.078476
  70 H :    0.091631
  71 H :    0.077941
  72 H :    0.093158
  73 H :    0.079100
  74 H :    0.097438
  75 C :   -0.131508
  76 C :   -0.209205
  77 C :   -0.152153
  78 C :   -0.142597
  79 C :   -0.183722
  80 H :    0.091044
  81 H :    0.094838
  82 H :    0.084274
  83 H :    0.075642
  84 H :    0.088038
  85 H :    0.055766
  86 H :    0.090958
  87 H :    0.073836
  88 H :    0.092774
  89 H :    0.071373
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240128
   1 C :   -0.227184
   2 C :   -0.238197
   3 C :   -0.257052
   4 C :   -0.241335
   5 H :    0.113584
   6 H :    0.115148
   7 H :    0.118746
   8 H :    0.119583
   9 H :    0.128786
  10 H :    0.117038
  11 H :    0.119555
  12 H :    0.123166
  13 H :    0.118283
  14 H :    0.119676
  15 C :   -0.251774
  16 C :   -0.242932
  17 C :   -0.234346
  18 C :   -0.244769
  19 C :   -0.235272
  20 H :    0.122661
  21 H :    0.124226
  22 H :    0.132746
  23 H :    0.112164
  24 H :    0.121929
  25 H :    0.110069
  26 H :    0.123147
  27 H :    0.122032
  28 H :    0.126426
  29 H :    0.124059
  30 C :   -0.252660
  31 C :   -0.227577
  32 C :   -0.210943
  33 C :   -0.224502
  34 C :   -0.250079
  35 H :    0.117067
  36 H :    0.118844
  37 H :    0.118645
  38 H :    0.113820
  39 H :    0.116459
  40 H :    0.108199
  41 H :    0.115793
  42 H :    0.116563
  43 H :    0.113315
  44 H :    0.122500
  45 C :   -0.244891
  46 C :   -0.235458
  47 C :   -0.233608
  48 C :   -0.232864
  49 C :   -0.249129
  50 H :    0.131115
  51 H :    0.115475
  52 H :    0.124212
  53 H :    0.120088
  54 H :    0.116626
  55 H :    0.118696
  56 H :    0.111495
  57 H :    0.117451
  58 H :    0.114285
  59 H :    0.123854
  60 C :   -0.235959
  61 C :   -0.246933
  62 C :   -0.257710
  63 C :   -0.251980
  64 C :   -0.238825
  65 H :    0.120038
  66 H :    0.124958
  67 H :    0.122841
  68 H :    0.118333
  69 H :    0.130544
  70 H :    0.129399
  71 H :    0.125755
  72 H :    0.121501
  73 H :    0.124092
  74 H :    0.117329
  75 C :   -0.225880
  76 C :   -0.242299
  77 C :   -0.228131
  78 C :   -0.251717
  79 C :   -0.228286
  80 H :    0.118625
  81 H :    0.117744
  82 H :    0.112466
  83 H :    0.116579
  84 H :    0.130380
  85 H :    0.123906
  86 H :    0.114396
  87 H :    0.123245
  88 H :    0.110284
  89 H :    0.112479

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778818  s :     2.778818
      pz      :     1.017111  p :     3.029213
      px      :     1.014831
      py      :     0.997272
      dz2     :     0.072235  d :     0.392971
      dxz     :     0.091028
      dyz     :     0.067773
      dx2y2   :     0.070722
      dxy     :     0.091213
      f0      :     0.005324  f :     0.039126
      f+1     :     0.005804
      f-1     :     0.005514
      f+2     :     0.005815
      f-2     :     0.005037
      f+3     :     0.007218
      f-3     :     0.004415
  1 C s       :     2.786998  s :     2.786998
      pz      :     1.015674  p :     3.026609
      px      :     1.017446
      py      :     0.993490
      dz2     :     0.097080  d :     0.376612
      dxz     :     0.033766
      dyz     :     0.061547
      dx2y2   :     0.086764
      dxy     :     0.097455
      f0      :     0.005491  f :     0.036964
      f+1     :     0.002165
      f-1     :     0.003754
      f+2     :     0.005010
      f-2     :     0.007672
      f+3     :     0.005402
      f-3     :     0.007471
  2 C s       :     2.769031  s :     2.769031
      pz      :     1.017403  p :     3.035450
      px      :     1.018024
      py      :     1.000023
      dz2     :     0.068174  d :     0.392840
      dxz     :     0.072653
      dyz     :     0.098308
      dx2y2   :     0.065486
      dxy     :     0.088220
      f0      :     0.006132  f :     0.040875
      f+1     :     0.004640
      f-1     :     0.006409
      f+2     :     0.005196
      f-2     :     0.006058
      f+3     :     0.005387
      f-3     :     0.007053
  3 C s       :     2.751243  s :     2.751243
      pz      :     1.014450  p :     3.045094
      px      :     1.019570
      py      :     1.011074
      dz2     :     0.093833  d :     0.417054
      dxz     :     0.056499
      dyz     :     0.087529
      dx2y2   :     0.079433
      dxy     :     0.099761
      f0      :     0.005031  f :     0.043661
      f+1     :     0.005727
      f-1     :     0.006162
      f+2     :     0.007126
      f-2     :     0.005689
      f+3     :     0.005025
      f-3     :     0.008901
  4 C s       :     2.769353  s :     2.769353
      pz      :     1.020704  p :     3.028926
      px      :     1.007770
      py      :     1.000452
      dz2     :     0.086372  d :     0.401802
      dxz     :     0.040725
      dyz     :     0.096462
      dx2y2   :     0.102353
      dxy     :     0.075890
      f0      :     0.004112  f :     0.041254
      f+1     :     0.005408
      f-1     :     0.007084
      f+2     :     0.005851
      f-2     :     0.006090
      f+3     :     0.007949
      f-3     :     0.004761
  5 H s       :     0.826450  s :     0.826450
      pz      :     0.014228  p :     0.059966
      px      :     0.017002
      py      :     0.028736
  6 H s       :     0.825708  s :     0.825708
      pz      :     0.023974  p :     0.059144
      px      :     0.021169
      py      :     0.014002
  7 H s       :     0.823266  s :     0.823266
      pz      :     0.033758  p :     0.057987
      px      :     0.012512
      py      :     0.011717
  8 H s       :     0.820067  s :     0.820067
      pz      :     0.014510  p :     0.060350
      px      :     0.029233
      py      :     0.016608
  9 H s       :     0.815914  s :     0.815914
      pz      :     0.022906  p :     0.055300
      px      :     0.014024
      py      :     0.018369
 10 H s       :     0.819250  s :     0.819250
      pz      :     0.016941  p :     0.063712
      px      :     0.029017
      py      :     0.017754
 11 H s       :     0.812911  s :     0.812911
      pz      :     0.016553  p :     0.067533
      px      :     0.030899
      py      :     0.020082
 12 H s       :     0.817095  s :     0.817095
      pz      :     0.029786  p :     0.059739
      px      :     0.014741
      py      :     0.015211
 13 H s       :     0.824152  s :     0.824152
      pz      :     0.012968  p :     0.057565
      px      :     0.032330
      py      :     0.012266
 14 H s       :     0.819903  s :     0.819903
      pz      :     0.027916  p :     0.060421
      px      :     0.015118
      py      :     0.017387
 15 C s       :     2.774907  s :     2.774907
      pz      :     1.008906  p :     3.022580
      px      :     1.012247
      py      :     1.001428
      dz2     :     0.054191  d :     0.411949
      dxz     :     0.063174
      dyz     :     0.095920
      dx2y2   :     0.100227
      dxy     :     0.098437
      f0      :     0.004614  f :     0.042338
      f+1     :     0.005086
      f-1     :     0.003907
      f+2     :     0.005051
      f-2     :     0.005660
      f+3     :     0.010668
      f-3     :     0.007353
 16 C s       :     2.771395  s :     2.771395
      pz      :     1.013383  p :     3.030704
      px      :     1.009645
      py      :     1.007676
      dz2     :     0.076873  d :     0.400433
      dxz     :     0.052903
      dyz     :     0.072262
      dx2y2   :     0.099101
      dxy     :     0.099294
      f0      :     0.004503  f :     0.040400
      f+1     :     0.002080
      f-1     :     0.005914
      f+2     :     0.004547
      f-2     :     0.007221
      f+3     :     0.006921
      f-3     :     0.009214
 17 C s       :     2.774793  s :     2.774793
      pz      :     1.021601  p :     3.021230
      px      :     1.008308
      py      :     0.991321
      dz2     :     0.074078  d :     0.397281
      dxz     :     0.082295
      dyz     :     0.061153
      dx2y2   :     0.099120
      dxy     :     0.080635
      f0      :     0.004965  f :     0.041042
      f+1     :     0.004760
      f-1     :     0.003460
      f+2     :     0.007779
      f-2     :     0.003683
      f+3     :     0.006426
      f-3     :     0.009970
 18 C s       :     2.767808  s :     2.767808
      pz      :     1.019034  p :     3.026444
      px      :     1.012052
      py      :     0.995359
      dz2     :     0.044682  d :     0.409319
      dxz     :     0.070877
      dyz     :     0.088680
      dx2y2   :     0.098333
      dxy     :     0.106748
      f0      :     0.003987  f :     0.041197
      f+1     :     0.003706
      f-1     :     0.005256
      f+2     :     0.005787
      f-2     :     0.004665
      f+3     :     0.008132
      f-3     :     0.009665
 19 C s       :     2.781943  s :     2.781943
      pz      :     1.018610  p :     3.030717
      px      :     1.011671
      py      :     1.000436
      dz2     :     0.044454  d :     0.382496
      dxz     :     0.082154
      dyz     :     0.078330
      dx2y2   :     0.089112
      dxy     :     0.088447
      f0      :     0.003556  f :     0.040117
      f+1     :     0.004042
      f-1     :     0.005363
      f+2     :     0.004221
      f-2     :     0.005197
      f+3     :     0.010279
      f-3     :     0.007460
 20 H s       :     0.823288  s :     0.823288
      pz      :     0.020622  p :     0.054051
      px      :     0.011890
      py      :     0.021539
 21 H s       :     0.818359  s :     0.818359
      pz      :     0.029751  p :     0.057415
      px      :     0.012726
      py      :     0.014937
 22 H s       :     0.811777  s :     0.811777
      pz      :     0.029761  p :     0.055477
      px      :     0.012007
      py      :     0.013708
 23 H s       :     0.823428  s :     0.823428
      pz      :     0.018313  p :     0.064408
      px      :     0.029919
      py      :     0.016176
 24 H s       :     0.823225  s :     0.823225
      pz      :     0.017297  p :     0.054846
      px      :     0.012351
      py      :     0.025198
 25 H s       :     0.825519  s :     0.825519
      pz      :     0.033505  p :     0.064412
      px      :     0.016745
      py      :     0.014162
 26 H s       :     0.813387  s :     0.813387
      pz      :     0.027259  p :     0.063465
      px      :     0.016516
      py      :     0.019691
 27 H s       :     0.820217  s :     0.820217
      pz      :     0.026157  p :     0.057751
      px      :     0.015538
      py      :     0.016056
 28 H s       :     0.813835  s :     0.813835
      pz      :     0.026405  p :     0.059739
      px      :     0.020837
      py      :     0.012497
 29 H s       :     0.818436  s :     0.818436
      pz      :     0.027333  p :     0.057505
      px      :     0.013692
      py      :     0.016480
 30 C s       :     2.753085  s :     2.753085
      pz      :     1.012220  p :     3.036564
      px      :     0.992170
      py      :     1.032175
      dz2     :     0.112825  d :     0.420125
      dxz     :     0.098081
      dyz     :     0.062487
      dx2y2   :     0.028349
      dxy     :     0.118383
      f0      :     0.007429  f :     0.042885
      f+1     :     0.007250
      f-1     :     0.007366
      f+2     :     0.008072
      f-2     :     0.005571
      f+3     :     0.004589
      f-3     :     0.002607
 31 C s       :     2.765646  s :     2.765646
      pz      :     1.005900  p :     3.035022
      px      :     0.994495
      py      :     1.034627
      dz2     :     0.082108  d :     0.386851
      dxz     :     0.087752
      dyz     :     0.065809
      dx2y2   :     0.092468
      dxy     :     0.058714
      f0      :     0.005537  f :     0.040059
      f+1     :     0.007650
      f-1     :     0.004824
      f+2     :     0.005362
      f-2     :     0.006232
      f+3     :     0.003420
      f-3     :     0.007034
 32 C s       :     2.789230  s :     2.789230
      pz      :     0.989849  p :     3.035616
      px      :     1.005905
      py      :     1.039862
      dz2     :     0.080858  d :     0.351843
      dxz     :     0.076060
      dyz     :     0.063206
      dx2y2   :     0.044154
      dxy     :     0.087566
      f0      :     0.005251  f :     0.034254
      f+1     :     0.008142
      f-1     :     0.003418
      f+2     :     0.006098
      f-2     :     0.003439
      f+3     :     0.004678
      f-3     :     0.003228
 33 C s       :     2.785011  s :     2.785011
      pz      :     0.985927  p :     3.029511
      px      :     1.018783
      py      :     1.024800
      dz2     :     0.082502  d :     0.372621
      dxz     :     0.099129
      dyz     :     0.052477
      dx2y2   :     0.086175
      dxy     :     0.052337
      f0      :     0.005414  f :     0.037360
      f+1     :     0.006491
      f-1     :     0.005448
      f+2     :     0.003793
      f-2     :     0.006323
      f+3     :     0.003679
      f-3     :     0.006213
 34 C s       :     2.757815  s :     2.757815
      pz      :     0.995768  p :     3.025543
      px      :     1.010367
      py      :     1.019407
      dz2     :     0.065642  d :     0.423828
      dxz     :     0.107555
      dyz     :     0.105367
      dx2y2   :     0.079768
      dxy     :     0.065497
      f0      :     0.008939  f :     0.042893
      f+1     :     0.007779
      f-1     :     0.003208
      f+2     :     0.006127
      f-2     :     0.006388
      f+3     :     0.005391
      f-3     :     0.005060
 35 H s       :     0.816603  s :     0.816603
      pz      :     0.014650  p :     0.066330
      px      :     0.023325
      py      :     0.028355
 36 H s       :     0.820854  s :     0.820854
      pz      :     0.012385  p :     0.060302
      px      :     0.022176
      py      :     0.025741
 37 H s       :     0.822667  s :     0.822667
      pz      :     0.026563  p :     0.058688
      px      :     0.012841
      py      :     0.019284
 38 H s       :     0.816387  s :     0.816387
      pz      :     0.016152  p :     0.069793
      px      :     0.015582
      py      :     0.038058
 39 H s       :     0.822211  s :     0.822211
      pz      :     0.019523  p :     0.061330
      px      :     0.015682
      py      :     0.026124
 40 H s       :     0.826617  s :     0.826617
      pz      :     0.014115  p :     0.065184
      px      :     0.025600
      py      :     0.025468
 41 H s       :     0.824575  s :     0.824575
      pz      :     0.012346  p :     0.059632
      px      :     0.013174
      py      :     0.034111
 42 H s       :     0.822385  s :     0.822385
      pz      :     0.023661  p :     0.061052
      px      :     0.020057
      py      :     0.017334
 43 H s       :     0.820834  s :     0.820834
      pz      :     0.022831  p :     0.065851
      px      :     0.018637
      py      :     0.024382
 44 H s       :     0.822688  s :     0.822688
      pz      :     0.017464  p :     0.054812
      px      :     0.011115
      py      :     0.026233
 45 C s       :     2.778085  s :     2.778085
      pz      :     1.009663  p :     3.027167
      px      :     1.011938
      py      :     1.005566
      dz2     :     0.102843  d :     0.399145
      dxz     :     0.028412
      dyz     :     0.072066
      dx2y2   :     0.117071
      dxy     :     0.078753
      f0      :     0.004564  f :     0.040494
      f+1     :     0.004088
      f-1     :     0.005394
      f+2     :     0.005480
      f-2     :     0.007072
      f+3     :     0.006870
      f-3     :     0.007026
 46 C s       :     2.793383  s :     2.793383
      pz      :     1.019051  p :     3.030905
      px      :     1.004871
      py      :     1.006984
      dz2     :     0.062244  d :     0.374171
      dxz     :     0.067945
      dyz     :     0.080450
      dx2y2   :     0.064190
      dxy     :     0.099342
      f0      :     0.003795  f :     0.036998
      f+1     :     0.005339
      f-1     :     0.004656
      f+2     :     0.003685
      f-2     :     0.006175
      f+3     :     0.005692
      f-3     :     0.007656
 47 C s       :     2.792139  s :     2.792139
      pz      :     1.023828  p :     3.036186
      px      :     1.005998
      py      :     1.006360
      dz2     :     0.082872  d :     0.369006
      dxz     :     0.051831
      dyz     :     0.067235
      dx2y2   :     0.078377
      dxy     :     0.088691
      f0      :     0.004365  f :     0.036278
      f+1     :     0.004090
      f-1     :     0.004020
      f+2     :     0.006518
      f-2     :     0.004483
      f+3     :     0.005843
      f-3     :     0.006959
 48 C s       :     2.779364  s :     2.779364
      pz      :     1.030636  p :     3.027264
      px      :     1.003958
      py      :     0.992670
      dz2     :     0.047161  d :     0.388762
      dxz     :     0.088761
      dyz     :     0.064951
      dx2y2   :     0.099886
      dxy     :     0.088002
      f0      :     0.004268  f :     0.037474
      f+1     :     0.003249
      f-1     :     0.004104
      f+2     :     0.005811
      f-2     :     0.004493
      f+3     :     0.009247
      f-3     :     0.006303
 49 C s       :     2.770970  s :     2.770970
      pz      :     1.022879  p :     3.028662
      px      :     1.007861
      py      :     0.997922
      dz2     :     0.073562  d :     0.408402
      dxz     :     0.083286
      dyz     :     0.073345
      dx2y2   :     0.104408
      dxy     :     0.073801
      f0      :     0.004166  f :     0.041096
      f+1     :     0.007071
      f-1     :     0.004147
      f+2     :     0.006114
      f-2     :     0.004114
      f+3     :     0.006858
      f-3     :     0.008625
 50 H s       :     0.815185  s :     0.815185
      pz      :     0.029386  p :     0.053700
      px      :     0.011958
      py      :     0.012356
 51 H s       :     0.821797  s :     0.821797
      pz      :     0.014370  p :     0.062728
      px      :     0.034898
      py      :     0.013460
 52 H s       :     0.817903  s :     0.817903
      pz      :     0.016836  p :     0.057885
      px      :     0.023002
      py      :     0.018047
 53 H s       :     0.822676  s :     0.822676
      pz      :     0.029509  p :     0.057236
      px      :     0.012068
      py      :     0.015659
 54 H s       :     0.822066  s :     0.822066
      pz      :     0.032972  p :     0.061308
      px      :     0.013406
      py      :     0.014930
 55 H s       :     0.825294  s :     0.825294
      pz      :     0.013938  p :     0.056010
      px      :     0.025753
      py      :     0.016319
 56 H s       :     0.824127  s :     0.824127
      pz      :     0.031539  p :     0.064378
      px      :     0.016284
      py      :     0.016555
 57 H s       :     0.824051  s :     0.824051
      pz      :     0.021452  p :     0.058498
      px      :     0.023566
      py      :     0.013480
 58 H s       :     0.821535  s :     0.821535
      pz      :     0.031160  p :     0.064181
      px      :     0.017903
      py      :     0.015118
 59 H s       :     0.821429  s :     0.821429
      pz      :     0.015950  p :     0.054717
      px      :     0.011330
      py      :     0.027437
 60 C s       :     2.810551  s :     2.810551
      pz      :     1.003899  p :     3.028234
      px      :     1.006823
      py      :     1.017512
      dz2     :     0.055978  d :     0.362381
      dxz     :     0.085849
      dyz     :     0.088421
      dx2y2   :     0.061712
      dxy     :     0.070420
      f0      :     0.007828  f :     0.034794
      f+1     :     0.005917
      f-1     :     0.002861
      f+2     :     0.004263
      f-2     :     0.004452
      f+3     :     0.006460
      f-3     :     0.003014
 61 C s       :     2.779955  s :     2.779955
      pz      :     0.996248  p :     3.031028
      px      :     1.014172
      py      :     1.020608
      dz2     :     0.110640  d :     0.396210
      dxz     :     0.088137
      dyz     :     0.056897
      dx2y2   :     0.036565
      dxy     :     0.103971
      f0      :     0.006229  f :     0.039740
      f+1     :     0.009003
      f-1     :     0.005135
      f+2     :     0.006811
      f-2     :     0.005170
      f+3     :     0.005360
      f-3     :     0.002030
 62 C s       :     2.775119  s :     2.775119
      pz      :     0.997892  p :     3.017121
      px      :     1.021281
      py      :     0.997948
      dz2     :     0.082376  d :     0.421151
      dxz     :     0.094033
      dyz     :     0.077105
      dx2y2   :     0.099677
      dxy     :     0.067960
      f0      :     0.004649  f :     0.044320
      f+1     :     0.010252
      f-1     :     0.004320
      f+2     :     0.005455
      f-2     :     0.007442
      f+3     :     0.004221
      f-3     :     0.007981
 63 C s       :     2.766423  s :     2.766423
      pz      :     1.007730  p :     3.028314
      px      :     1.002016
      py      :     1.018568
      dz2     :     0.086415  d :     0.415079
      dxz     :     0.096717
      dyz     :     0.080101
      dx2y2   :     0.046549
      dxy     :     0.105296
      f0      :     0.006037  f :     0.042164
      f+1     :     0.009483
      f-1     :     0.003830
      f+2     :     0.007721
      f-2     :     0.005433
      f+3     :     0.006084
      f-3     :     0.003576
 64 C s       :     2.787220  s :     2.787220
      pz      :     1.008095  p :     3.024136
      px      :     1.004693
      py      :     1.011348
      dz2     :     0.084862  d :     0.389116
      dxz     :     0.109389
      dyz     :     0.049941
      dx2y2   :     0.096400
      dxy     :     0.048525
      f0      :     0.006158  f :     0.038353
      f+1     :     0.006512
      f-1     :     0.006182
      f+2     :     0.004597
      f-2     :     0.005096
      f+3     :     0.004559
      f-3     :     0.005249
 65 H s       :     0.820558  s :     0.820558
      pz      :     0.018205  p :     0.059405
      px      :     0.013746
      py      :     0.027453
 66 H s       :     0.821200  s :     0.821200
      pz      :     0.014538  p :     0.053843
      px      :     0.017398
      py      :     0.021907
 67 H s       :     0.816172  s :     0.816172
      pz      :     0.015057  p :     0.060988
      px      :     0.017030
      py      :     0.028900
 68 H s       :     0.822578  s :     0.822578
      pz      :     0.012929  p :     0.059089
      px      :     0.021259
      py      :     0.024902
 69 H s       :     0.816889  s :     0.816889
      pz      :     0.023446  p :     0.052567
      px      :     0.011291
      py      :     0.017830
 70 H s       :     0.820226  s :     0.820226
      pz      :     0.011539  p :     0.050375
      px      :     0.009435
      py      :     0.029401
 71 H s       :     0.816679  s :     0.816679
      pz      :     0.019125  p :     0.057566
      px      :     0.015731
      py      :     0.022710
 72 H s       :     0.818695  s :     0.818695
      pz      :     0.012555  p :     0.059804
      px      :     0.022561
      py      :     0.024688
 73 H s       :     0.821080  s :     0.821080
      pz      :     0.011337  p :     0.054828
      px      :     0.012173
      py      :     0.031319
 74 H s       :     0.823057  s :     0.823057
      pz      :     0.025755  p :     0.059614
      px      :     0.021540
      py      :     0.012319
 75 C s       :     2.791530  s :     2.791530
      pz      :     1.017703  p :     3.034119
      px      :     1.005150
      py      :     1.011266
      dz2     :     0.093590  d :     0.364156
      dxz     :     0.039461
      dyz     :     0.062031
      dx2y2   :     0.081094
      dxy     :     0.087980
      f0      :     0.003800  f :     0.036076
      f+1     :     0.004277
      f-1     :     0.004097
      f+2     :     0.007585
      f-2     :     0.004944
      f+3     :     0.005226
      f-3     :     0.006146
 76 C s       :     2.789628  s :     2.789628
      pz      :     1.012059  p :     3.037873
      px      :     1.012772
      py      :     1.013043
      dz2     :     0.062582  d :     0.378088
      dxz     :     0.059790
      dyz     :     0.103147
      dx2y2   :     0.086649
      dxy     :     0.065920
      f0      :     0.004815  f :     0.036711
      f+1     :     0.003620
      f-1     :     0.007077
      f+2     :     0.005547
      f-2     :     0.004383
      f+3     :     0.006420
      f-3     :     0.004848
 77 C s       :     2.806844  s :     2.806844
      pz      :     1.008293  p :     3.026478
      px      :     1.010167
      py      :     1.008017
      dz2     :     0.074870  d :     0.359424
      dxz     :     0.084324
      dyz     :     0.048038
      dx2y2   :     0.067047
      dxy     :     0.085144
      f0      :     0.003800  f :     0.035386
      f+1     :     0.005777
      f-1     :     0.004143
      f+2     :     0.005313
      f-2     :     0.005604
      f+3     :     0.005704
      f-3     :     0.005044
 78 C s       :     2.774225  s :     2.774225
      pz      :     1.007214  p :     3.031086
      px      :     1.016442
      py      :     1.007430
      dz2     :     0.089126  d :     0.405981
      dxz     :     0.044308
      dyz     :     0.079348
      dx2y2   :     0.108331
      dxy     :     0.084869
      f0      :     0.004869  f :     0.040425
      f+1     :     0.002509
      f-1     :     0.006625
      f+2     :     0.005587
      f-2     :     0.006775
      f+3     :     0.006984
      f-3     :     0.007075
 79 C s       :     2.773723  s :     2.773723
      pz      :     1.018558  p :     3.039970
      px      :     1.014963
      py      :     1.006449
      dz2     :     0.050784  d :     0.376699
      dxz     :     0.076083
      dyz     :     0.097847
      dx2y2   :     0.052453
      dxy     :     0.099531
      f0      :     0.004860  f :     0.037894
      f+1     :     0.004810
      f-1     :     0.006264
      f+2     :     0.004213
      f-2     :     0.005767
      f+3     :     0.005680
      f-3     :     0.006299
 80 H s       :     0.823133  s :     0.823133
      pz      :     0.012398  p :     0.058242
      px      :     0.030243
      py      :     0.015600
 81 H s       :     0.822406  s :     0.822406
      pz      :     0.033280  p :     0.059850
      px      :     0.014067
      py      :     0.012502
 82 H s       :     0.826945  s :     0.826945
      pz      :     0.025504  p :     0.060589
      px      :     0.013990
      py      :     0.021096
 83 H s       :     0.823436  s :     0.823436
      pz      :     0.016556  p :     0.059985
      px      :     0.029924
      py      :     0.013505
 84 H s       :     0.816974  s :     0.816974
      pz      :     0.011596  p :     0.052647
      px      :     0.015071
      py      :     0.025980
 85 H s       :     0.820923  s :     0.820923
      pz      :     0.026627  p :     0.055171
      px      :     0.018018
      py      :     0.010526
 86 H s       :     0.822688  s :     0.822688
      pz      :     0.016638  p :     0.062915
      px      :     0.032994
      py      :     0.013283
 87 H s       :     0.821663  s :     0.821663
      pz      :     0.030115  p :     0.055091
      px      :     0.011652
      py      :     0.013323
 88 H s       :     0.824879  s :     0.824879
      pz      :     0.018335  p :     0.064837
      px      :     0.023533
      py      :     0.022969
 89 H s       :     0.821361  s :     0.821361
      pz      :     0.026364  p :     0.066160
      px      :     0.018527
      py      :     0.021269


                      *****************************
                      * 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      6.1812     6.0000    -0.1812     3.8939     3.8939    -0.0000
  1 C      6.1649     6.0000    -0.1649     3.8841     3.8841     0.0000
  2 C      6.1897     6.0000    -0.1897     3.9236     3.9236    -0.0000
  3 C      6.1604     6.0000    -0.1604     3.8501     3.8501    -0.0000
  4 C      6.1568     6.0000    -0.1568     3.8810     3.8810    -0.0000
  5 H      0.9084     1.0000     0.0916     0.9746     0.9746     0.0000
  6 H      0.9314     1.0000     0.0686     0.9781     0.9781     0.0000
  7 H      0.9174     1.0000     0.0826     0.9761     0.9761    -0.0000
  8 H      0.9083     1.0000     0.0917     0.9722     0.9722    -0.0000
  9 H      0.9015     1.0000     0.0985     0.9699     0.9699    -0.0000
 10 H      0.9159     1.0000     0.0841     0.9766     0.9766     0.0000
 11 H      0.9145     1.0000     0.0855     0.9702     0.9702    -0.0000
 12 H      0.9190     1.0000     0.0810     0.9764     0.9764    -0.0000
 13 H      0.9075     1.0000     0.0925     0.9696     0.9696    -0.0000
 14 H      0.9145     1.0000     0.0855     0.9724     0.9724    -0.0000
 15 C      6.1691     6.0000    -0.1691     3.8816     3.8816     0.0000
 16 C      6.1371     6.0000    -0.1371     3.8962     3.8962    -0.0000
 17 C      6.1406     6.0000    -0.1406     3.8841     3.8841     0.0000
 18 C      6.1574     6.0000    -0.1574     3.9315     3.9315    -0.0000
 19 C      6.1206     6.0000    -0.1206     3.9067     3.9067    -0.0000
 20 H      0.9176     1.0000     0.0824     0.9719     0.9719    -0.0000
 21 H      0.9360     1.0000     0.0640     0.9679     0.9679     0.0000
 22 H      0.9852     1.0000     0.0148     1.0110     1.0110    -0.0000
 23 H      0.9129     1.0000     0.0871     0.9773     0.9773    -0.0000
 24 H      0.9182     1.0000     0.0818     0.9786     0.9786     0.0000
 25 H      0.9217     1.0000     0.0783     0.9774     0.9774     0.0000
 26 H      0.9250     1.0000     0.0750     0.9778     0.9778     0.0000
 27 H      0.9141     1.0000     0.0859     0.9778     0.9778    -0.0000
 28 H      0.9419     1.0000     0.0581     0.9960     0.9960    -0.0000
 29 H      0.9180     1.0000     0.0820     0.9810     0.9810     0.0000
 30 C      6.1820     6.0000    -0.1820     3.8727     3.8727    -0.0000
 31 C      6.1543     6.0000    -0.1543     3.8832     3.8832     0.0000
 32 C      6.1625     6.0000    -0.1625     3.9029     3.9029     0.0000
 33 C      6.1548     6.0000    -0.1548     3.9070     3.9070    -0.0000
 34 C      6.1335     6.0000    -0.1335     3.8961     3.8961    -0.0000
 35 H      0.9295     1.0000     0.0705     0.9724     0.9724     0.0000
 36 H      0.9141     1.0000     0.0859     0.9739     0.9739    -0.0000
 37 H      0.9125     1.0000     0.0875     0.9789     0.9789     0.0000
 38 H      0.9370     1.0000     0.0630     1.0029     1.0029     0.0000
 39 H      0.9128     1.0000     0.0872     0.9744     0.9744     0.0000
 40 H      0.9318     1.0000     0.0682     0.9871     0.9871     0.0000
 41 H      0.9130     1.0000     0.0870     0.9728     0.9728     0.0000
 42 H      0.9140     1.0000     0.0860     0.9775     0.9775     0.0000
 43 H      0.9213     1.0000     0.0787     0.9822     0.9822    -0.0000
 44 H      0.9324     1.0000     0.0676     0.9747     0.9747    -0.0000
 45 C      6.1438     6.0000    -0.1438     3.8923     3.8923     0.0000
 46 C      6.1698     6.0000    -0.1698     3.8736     3.8736     0.0000
 47 C      6.2113     6.0000    -0.2113     3.9082     3.9082    -0.0000
 48 C      6.1375     6.0000    -0.1375     3.8840     3.8840    -0.0000
 49 C      6.1645     6.0000    -0.1645     3.9145     3.9145     0.0000
 50 H      0.9329     1.0000     0.0671     0.9764     0.9764     0.0000
 51 H      0.9007     1.0000     0.0993     0.9697     0.9697     0.0000
 52 H      0.9340     1.0000     0.0660     0.9866     0.9866     0.0000
 53 H      0.9070     1.0000     0.0930     0.9737     0.9737     0.0000
 54 H      0.9098     1.0000     0.0902     0.9745     0.9745     0.0000
 55 H      0.9078     1.0000     0.0922     0.9772     0.9772    -0.0000
 56 H      0.9233     1.0000     0.0767     0.9803     0.9803    -0.0000
 57 H      0.9175     1.0000     0.0825     0.9748     0.9748    -0.0000
 58 H      0.9253     1.0000     0.0747     0.9768     0.9768     0.0000
 59 H      0.9143     1.0000     0.0857     0.9759     0.9759    -0.0000
 60 C      6.1969     6.0000    -0.1969     3.8403     3.8403    -0.0000
 61 C      6.1682     6.0000    -0.1682     3.8967     3.8967    -0.0000
 62 C      6.1660     6.0000    -0.1660     3.8999     3.8999    -0.0000
 63 C      6.1615     6.0000    -0.1615     3.9028     3.9028     0.0000
 64 C      6.1696     6.0000    -0.1696     3.9198     3.9198     0.0000
 65 H      0.9154     1.0000     0.0846     0.9765     0.9765    -0.0000
 66 H      0.9008     1.0000     0.0992     0.9683     0.9683    -0.0000
 67 H      0.9185     1.0000     0.0815     0.9780     0.9780    -0.0000
 68 H      0.9083     1.0000     0.0917     0.9771     0.9771    -0.0000
 69 H      0.9215     1.0000     0.0785     0.9721     0.9721     0.0000
 70 H      0.9084     1.0000     0.0916     0.9744     0.9744    -0.0000
 71 H      0.9221     1.0000     0.0779     0.9754     0.9754     0.0000
 72 H      0.9068     1.0000     0.0932     0.9758     0.9758     0.0000
 73 H      0.9209     1.0000     0.0791     0.9761     0.9761     0.0000
 74 H      0.9026     1.0000     0.0974     0.9799     0.9799     0.0000
 75 C      6.1315     6.0000    -0.1315     3.8782     3.8782    -0.0000
 76 C      6.2092     6.0000    -0.2092     3.8772     3.8772    -0.0000
 77 C      6.1522     6.0000    -0.1522     3.8779     3.8779     0.0000
 78 C      6.1426     6.0000    -0.1426     3.8686     3.8686     0.0000
 79 C      6.1837     6.0000    -0.1837     3.9112     3.9112     0.0000
 80 H      0.9090     1.0000     0.0910     0.9729     0.9729    -0.0000
 81 H      0.9052     1.0000     0.0948     0.9720     0.9720    -0.0000
 82 H      0.9157     1.0000     0.0843     0.9744     0.9744     0.0000
 83 H      0.9244     1.0000     0.0756     0.9817     0.9817     0.0000
 84 H      0.9120     1.0000     0.0880     0.9791     0.9791     0.0000
 85 H      0.9442     1.0000     0.0558     0.9975     0.9975     0.0000
 86 H      0.9090     1.0000     0.0910     0.9718     0.9718     0.0000
 87 H      0.9262     1.0000     0.0738     0.9728     0.9728     0.0000
 88 H      0.9072     1.0000     0.0928     0.9793     0.9793     0.0000
 89 H      0.9286     1.0000     0.0714     0.9804     0.9804     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9650 B(  0-C ,  4-C ) :   0.9755 B(  0-C ,  5-H ) :   0.9960 
B(  0-C ,  6-H ) :   1.0007 B(  1-C ,  2-C ) :   0.9808 B(  1-C ,  7-H ) :   0.9921 
B(  1-C ,  8-H ) :   0.9928 B(  2-C ,  3-C ) :   0.9553 B(  2-C ,  9-H ) :   0.9908 
B(  2-C , 10-H ) :   0.9953 B(  3-C ,  4-C ) :   0.9499 B(  3-C , 11-H ) :   1.0044 
B(  3-C , 12-H ) :   0.9912 B(  4-C , 13-H ) :   0.9942 B(  4-C , 14-H ) :   0.9930 
B( 15-C , 16-C ) :   0.9721 B( 15-C , 19-C ) :   0.9529 B( 15-C , 20-H ) :   0.9966 
B( 15-C , 21-H ) :   0.9928 B( 16-C , 17-C ) :   0.9664 B( 16-C , 22-H ) :   0.9957 
B( 16-C , 23-H ) :   0.9858 B( 17-C , 18-C ) :   0.9707 B( 17-C , 24-H ) :   0.9974 
B( 17-C , 25-H ) :   0.9899 B( 18-C , 19-C ) :   0.9934 B( 18-C , 26-H ) :   0.9983 
B( 18-C , 27-H ) :   0.9902 B( 19-C , 28-H ) :   1.0019 B( 19-C , 29-H ) :   0.9920 
B( 30-C , 31-C ) :   0.9506 B( 30-C , 34-C ) :   0.9739 B( 30-C , 35-H ) :   1.0045 
B( 30-C , 36-H ) :   0.9857 B( 31-C , 32-C ) :   0.9716 B( 31-C , 37-H ) :   0.9962 
B( 31-C , 38-H ) :   1.0095 B( 32-C , 33-C ) :   0.9816 B( 32-C , 39-H ) :   0.9958 
B( 32-C , 40-H ) :   0.9858 B( 33-C , 34-C ) :   0.9741 B( 33-C , 41-H ) :   0.9884 
B( 33-C , 42-H ) :   0.9969 B( 34-C , 43-H ) :   0.9964 B( 34-C , 44-H ) :   0.9955 
B( 45-C , 46-C ) :   0.9621 B( 45-C , 49-C ) :   0.9821 B( 45-C , 50-H ) :   0.9976 
B( 45-C , 51-H ) :   0.9853 B( 46-C , 47-C ) :   0.9723 B( 46-C , 52-H ) :   0.9929 
B( 46-C , 53-H ) :   0.9863 B( 47-C , 48-C ) :   0.9696 B( 47-C , 54-H ) :   0.9926 
B( 47-C , 55-H ) :   0.9885 B( 48-C , 49-C ) :   0.9736 B( 48-C , 56-H ) :   0.9996 
B( 48-C , 57-H ) :   0.9887 B( 49-C , 58-H ) :   0.9943 B( 49-C , 59-H ) :   0.9866 
B( 60-C , 61-C ) :   0.9630 B( 60-C , 64-C ) :   0.9681 B( 60-C , 65-H ) :   0.9803 
B( 60-C , 66-H ) :   0.9816 B( 61-C , 62-C ) :   0.9769 B( 61-C , 67-H ) :   0.9964 
B( 61-C , 68-H ) :   0.9828 B( 62-C , 63-C ) :   0.9708 B( 62-C , 69-H ) :   0.9988 
B( 62-C , 70-H ) :   0.9872 B( 63-C , 64-C ) :   0.9846 B( 63-C , 71-H ) :   0.9966 
B( 63-C , 72-H ) :   0.9876 B( 64-C , 73-H ) :   0.9940 B( 64-C , 74-H ) :   0.9856 
B( 75-C , 76-C ) :   0.9598 B( 75-C , 79-C ) :   0.9731 B( 75-C , 80-H ) :   0.9916 
B( 75-C , 81-H ) :   0.9840 B( 76-C , 77-C ) :   0.9622 B( 76-C , 82-H ) :   0.9918 
B( 76-C , 83-H ) :   1.0008 B( 77-C , 78-C ) :   0.9707 B( 77-C , 84-H ) :   0.9811 
B( 77-C , 85-H ) :   0.9985 B( 78-C , 79-C ) :   0.9566 B( 78-C , 86-H ) :   0.9861 
B( 78-C , 87-H ) :   1.0029 B( 79-C , 88-H ) :   0.9924 B( 79-C , 89-H ) :   1.0016 


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

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

Total time                  ....     255.580 sec
Sum of individual times     ....     251.483 sec  ( 98.4%)

Fock matrix formation       ....     237.411 sec  ( 92.9%)
  Split-RI-J                ....      21.863 sec  (  9.2% of F)
  Chain of spheres X        ....     214.593 sec  ( 90.4% of F)
Diagonalization             ....       2.100 sec  (  0.8%)
Density matrix formation    ....       0.322 sec  (  0.1%)
Population analysis         ....       0.552 sec  (  0.2%)
Initial guess               ....       2.061 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.699 sec  (  0.7%)
SOSCF solution              ....       1.985 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 302.4 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.913 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 (    1.859 sec)
  Aux angular momentum 1               ... done (    2.897 sec)
  Aux angular momentum 2               ... done (    3.071 sec)
  Aux angular momentum 3               ... done (    2.004 sec)
  Aux angular momentum 4               ... done (    0.837 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.960 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.793 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.758 sec

  Phase 2 completed in     8.214 sec
RI-Integral transformation completed in    19.184 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 =  1247.201 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078201301 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                  ...    24019
Total number of batches                      ...      414
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4101.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6363e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4693e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.8832e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5418e-03 (  10.1 sec)
     CP-SCF ITERATION   4:   4.4425e-04 (  10.1 sec)
     CP-SCF ITERATION   5:   9.2720e-05 (  10.0 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   401371
Total number of batches                      ...     6318
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4460
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 :   -0.188773
   1 C :   -0.172912
   2 C :   -0.197410
   3 C :   -0.168877
   4 C :   -0.165464
   5 H :    0.095502
   6 H :    0.072119
   7 H :    0.086526
   8 H :    0.095516
   9 H :    0.102379
  10 H :    0.088014
  11 H :    0.089771
  12 H :    0.085494
  13 H :    0.096529
  14 H :    0.089499
  15 C :   -0.177537
  16 C :   -0.144192
  17 C :   -0.148797
  18 C :   -0.164655
  19 C :   -0.128528
  20 H :    0.086589
  21 H :    0.067707
  22 H :    0.019101
  23 H :    0.091396
  24 H :    0.085717
  25 H :    0.082210
  26 H :    0.078889
  27 H :    0.089848
  28 H :    0.061471
  29 H :    0.085967
  30 C :   -0.191006
  31 C :   -0.160871
  32 C :   -0.169777
  33 C :   -0.163230
  34 C :   -0.141114
  35 H :    0.074511
  36 H :    0.090192
  37 H :    0.091603
  38 H :    0.066198
  39 H :    0.091311
  40 H :    0.071086
  41 H :    0.091038
  42 H :    0.089855
  43 H :    0.082849
  44 H :    0.071194
  45 C :   -0.151838
  46 C :   -0.177343
  47 C :   -0.218887
  48 C :   -0.145395
  49 C :   -0.172013
  50 H :    0.070969
  51 H :    0.103305
  52 H :    0.069611
  53 H :    0.096929
  54 H :    0.094088
  55 H :    0.096017
  56 H :    0.080618
  57 H :    0.086272
  58 H :    0.078521
  59 H :    0.089523
  60 C :   -0.205310
  61 C :   -0.175880
  62 C :   -0.173976
  63 C :   -0.169232
  64 C :   -0.177211
  65 H :    0.088812
  66 H :    0.103565
  67 H :    0.085707
  68 H :    0.095728
  69 H :    0.082417
  70 H :    0.095329
  71 H :    0.081913
  72 H :    0.096876
  73 H :    0.083051
  74 H :    0.101286
  75 C :   -0.140569
  76 C :   -0.216676
  77 C :   -0.158888
  78 C :   -0.151674
  79 C :   -0.190459
  80 H :    0.095108
  81 H :    0.098870
  82 H :    0.088254
  83 H :    0.079340
  84 H :    0.091881
  85 H :    0.059691
  86 H :    0.094985
  87 H :    0.077974
  88 H :    0.096723
  89 H :    0.075050
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243717
   1 C :   -0.231119
   2 C :   -0.241628
   3 C :   -0.259861
   4 C :   -0.244915
   5 H :    0.115410
   6 H :    0.116778
   7 H :    0.120550
   8 H :    0.121348
   9 H :    0.130500
  10 H :    0.118733
  11 H :    0.121042
  12 H :    0.124872
  13 H :    0.120029
  14 H :    0.121332
  15 C :   -0.255187
  16 C :   -0.246128
  17 C :   -0.237907
  18 C :   -0.247822
  19 C :   -0.238848
  20 H :    0.124441
  21 H :    0.125846
  22 H :    0.134454
  23 H :    0.113981
  24 H :    0.123668
  25 H :    0.111810
  26 H :    0.124725
  27 H :    0.123801
  28 H :    0.128068
  29 H :    0.125786
  30 C :   -0.255748
  31 C :   -0.230843
  32 C :   -0.214983
  33 C :   -0.228391
  34 C :   -0.252995
  35 H :    0.118565
  36 H :    0.120494
  37 H :    0.120359
  38 H :    0.115432
  39 H :    0.118268
  40 H :    0.109972
  41 H :    0.117623
  42 H :    0.118299
  43 H :    0.115029
  44 H :    0.124089
  45 C :   -0.248225
  46 C :   -0.239256
  47 C :   -0.237493
  48 C :   -0.236447
  49 C :   -0.252302
  50 H :    0.132687
  51 H :    0.117321
  52 H :    0.125931
  53 H :    0.121977
  54 H :    0.118435
  55 H :    0.120587
  56 H :    0.113255
  57 H :    0.119222
  58 H :    0.115952
  59 H :    0.125646
  60 C :   -0.240467
  61 C :   -0.250183
  62 C :   -0.261080
  63 C :   -0.254992
  64 C :   -0.242395
  65 H :    0.122001
  66 H :    0.126927
  67 H :    0.124542
  68 H :    0.120181
  69 H :    0.132178
  70 H :    0.131148
  71 H :    0.127375
  72 H :    0.123229
  73 H :    0.125839
  74 H :    0.119255
  75 C :   -0.229641
  76 C :   -0.245883
  77 C :   -0.232230
  78 C :   -0.254712
  79 C :   -0.231618
  80 H :    0.120441
  81 H :    0.119610
  82 H :    0.114295
  83 H :    0.118302
  84 H :    0.132344
  85 H :    0.125726
  86 H :    0.116177
  87 H :    0.124891
  88 H :    0.112142
  89 H :    0.114098

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.777091  s :     2.777091
      pz      :     1.008325  p :     3.003014
      px      :     1.005916
      py      :     0.988774
      dz2     :     0.077226  d :     0.418711
      dxz     :     0.096173
      dyz     :     0.073132
      dx2y2   :     0.075582
      dxy     :     0.096598
      f0      :     0.006042  f :     0.044901
      f+1     :     0.006668
      f-1     :     0.006278
      f+2     :     0.006535
      f-2     :     0.006117
      f+3     :     0.008050
      f-3     :     0.005211
  1 C s       :     2.785301  s :     2.785301
      pz      :     1.007927  p :     3.000489
      px      :     1.009094
      py      :     0.983467
      dz2     :     0.102107  d :     0.402663
      dxz     :     0.039623
      dyz     :     0.066889
      dx2y2   :     0.091452
      dxy     :     0.102592
      f0      :     0.006476  f :     0.042667
      f+1     :     0.002872
      f-1     :     0.004521
      f+2     :     0.005688
      f-2     :     0.008414
      f+3     :     0.006312
      f-3     :     0.008384
  2 C s       :     2.767382  s :     2.767382
      pz      :     1.008427  p :     3.008542
      px      :     1.009228
      py      :     0.990887
      dz2     :     0.073231  d :     0.418996
      dxz     :     0.078326
      dyz     :     0.103156
      dx2y2   :     0.071128
      dxy     :     0.093155
      f0      :     0.006868  f :     0.046708
      f+1     :     0.005512
      f-1     :     0.007172
      f+2     :     0.006151
      f-2     :     0.007025
      f+3     :     0.006149
      f-3     :     0.007831
  3 C s       :     2.749514  s :     2.749514
      pz      :     1.005695  p :     3.017570
      px      :     1.010650
      py      :     1.001226
      dz2     :     0.098886  d :     0.443127
      dxz     :     0.062567
      dyz     :     0.092161
      dx2y2   :     0.085029
      dxy     :     0.104484
      f0      :     0.005841  f :     0.049650
      f+1     :     0.006671
      f-1     :     0.007064
      f+2     :     0.007920
      f-2     :     0.006464
      f+3     :     0.005899
      f-3     :     0.009792
  4 C s       :     2.767662  s :     2.767662
      pz      :     1.012129  p :     3.002661
      px      :     0.999872
      py      :     0.990660
      dz2     :     0.091455  d :     0.427505
      dxz     :     0.046821
      dyz     :     0.101134
      dx2y2   :     0.107175
      dxy     :     0.080921
      f0      :     0.004867  f :     0.047087
      f+1     :     0.006234
      f-1     :     0.008017
      f+2     :     0.006601
      f-2     :     0.006871
      f+3     :     0.008815
      f-3     :     0.005681
  5 H s       :     0.819035  s :     0.819035
      pz      :     0.015635  p :     0.065555
      px      :     0.018626
      py      :     0.031294
  6 H s       :     0.818250  s :     0.818250
      pz      :     0.026230  p :     0.064973
      px      :     0.023188
      py      :     0.015555
  7 H s       :     0.815818  s :     0.815818
      pz      :     0.036672  p :     0.063632
      px      :     0.013860
      py      :     0.013101
  8 H s       :     0.812716  s :     0.812716
      pz      :     0.015921  p :     0.065936
      px      :     0.031811
      py      :     0.018204
  9 H s       :     0.808554  s :     0.808554
      pz      :     0.025049  p :     0.060946
      px      :     0.015581
      py      :     0.020316
 10 H s       :     0.811782  s :     0.811782
      pz      :     0.018532  p :     0.069484
      px      :     0.031431
      py      :     0.019521
 11 H s       :     0.805447  s :     0.805447
      pz      :     0.018024  p :     0.073510
      px      :     0.033559
      py      :     0.021928
 12 H s       :     0.809643  s :     0.809643
      pz      :     0.032396  p :     0.065485
      px      :     0.016225
      py      :     0.016863
 13 H s       :     0.816784  s :     0.816784
      pz      :     0.014330  p :     0.063187
      px      :     0.035130
      py      :     0.013726
 14 H s       :     0.812521  s :     0.812521
      pz      :     0.030464  p :     0.066147
      px      :     0.016551
      py      :     0.019131
 15 C s       :     2.773181  s :     2.773181
      pz      :     1.001376  p :     2.996137
      px      :     1.002097
      py      :     0.992665
      dz2     :     0.060187  d :     0.437654
      dxz     :     0.068224
      dyz     :     0.100804
      dx2y2   :     0.104525
      dxy     :     0.103915
      f0      :     0.005389  f :     0.048215
      f+1     :     0.005850
      f-1     :     0.004839
      f+2     :     0.005770
      f-2     :     0.006496
      f+3     :     0.011482
      f-3     :     0.008388
 16 C s       :     2.769645  s :     2.769645
      pz      :     1.005364  p :     3.003856
      px      :     1.000744
      py      :     0.997747
      dz2     :     0.082241  d :     0.426365
      dxz     :     0.058459
      dyz     :     0.077500
      dx2y2   :     0.103531
      dxy     :     0.104633
      f0      :     0.005353  f :     0.046261
      f+1     :     0.002866
      f-1     :     0.006731
      f+2     :     0.005288
      f-2     :     0.008023
      f+3     :     0.007879
      f-3     :     0.010121
 17 C s       :     2.773079  s :     2.773079
      pz      :     1.014030  p :     2.995276
      px      :     0.998506
      py      :     0.982740
      dz2     :     0.079401  d :     0.422717
      dxz     :     0.086827
      dyz     :     0.066747
      dx2y2   :     0.104349
      dxy     :     0.085393
      f0      :     0.005824  f :     0.046835
      f+1     :     0.005633
      f-1     :     0.004195
      f+2     :     0.008612
      f-2     :     0.004435
      f+3     :     0.007413
      f-3     :     0.010722
 18 C s       :     2.766039  s :     2.766039
      pz      :     1.011651  p :     3.000149
      px      :     1.002317
      py      :     0.986181
      dz2     :     0.050753  d :     0.434564
      dxz     :     0.075690
      dyz     :     0.093701
      dx2y2   :     0.103714
      dxy     :     0.110706
      f0      :     0.004694  f :     0.047069
      f+1     :     0.004538
      f-1     :     0.006206
      f+2     :     0.006574
      f-2     :     0.005381
      f+3     :     0.009146
      f-3     :     0.010531
 19 C s       :     2.780291  s :     2.780291
      pz      :     1.010997  p :     3.004051
      px      :     1.002384
      py      :     0.990670
      dz2     :     0.050448  d :     0.408604
      dxz     :     0.087155
      dyz     :     0.083283
      dx2y2   :     0.094275
      dxy     :     0.093443
      f0      :     0.004287  f :     0.045902
      f+1     :     0.004877
      f-1     :     0.006235
      f+2     :     0.005044
      f-2     :     0.005978
      f+3     :     0.011055
      f-3     :     0.008428
 20 H s       :     0.815766  s :     0.815766
      pz      :     0.022623  p :     0.059793
      px      :     0.013382
      py      :     0.023788
 21 H s       :     0.810845  s :     0.810845
      pz      :     0.032394  p :     0.063309
      px      :     0.014207
      py      :     0.016708
 22 H s       :     0.804164  s :     0.804164
      pz      :     0.032547  p :     0.061382
      px      :     0.013542
      py      :     0.015292
 23 H s       :     0.815914  s :     0.815914
      pz      :     0.019869  p :     0.070106
      px      :     0.032505
      py      :     0.017732
 24 H s       :     0.815871  s :     0.815871
      pz      :     0.019014  p :     0.060460
      px      :     0.013839
      py      :     0.027607
 25 H s       :     0.818133  s :     0.818133
      pz      :     0.036219  p :     0.070057
      px      :     0.018303
      py      :     0.015535
 26 H s       :     0.806070  s :     0.806070
      pz      :     0.029610  p :     0.069205
      px      :     0.018003
      py      :     0.021593
 27 H s       :     0.812883  s :     0.812883
      pz      :     0.028408  p :     0.063316
      px      :     0.017132
      py      :     0.017776
 28 H s       :     0.806611  s :     0.806611
      pz      :     0.028478  p :     0.065321
      px      :     0.022853
      py      :     0.013990
 29 H s       :     0.811083  s :     0.811083
      pz      :     0.029755  p :     0.063131
      px      :     0.015169
      py      :     0.018207
 30 C s       :     2.751363  s :     2.751363
      pz      :     1.001939  p :     3.009555
      px      :     0.983367
      py      :     1.024248
      dz2     :     0.117186  d :     0.445969
      dxz     :     0.103664
      dyz     :     0.067476
      dx2y2   :     0.034385
      dxy     :     0.123257
      f0      :     0.008227  f :     0.048861
      f+1     :     0.008515
      f-1     :     0.008068
      f+2     :     0.008816
      f-2     :     0.006445
      f+3     :     0.005377
      f-3     :     0.003413
 31 C s       :     2.763978  s :     2.763978
      pz      :     0.997038  p :     3.008059
      px      :     0.984573
      py      :     1.026448
      dz2     :     0.087115  d :     0.412955
      dxz     :     0.093140
      dyz     :     0.071215
      dx2y2   :     0.097612
      dxy     :     0.063873
      f0      :     0.006281  f :     0.045851
      f+1     :     0.008552
      f-1     :     0.005645
      f+2     :     0.006336
      f-2     :     0.006973
      f+3     :     0.004236
      f-3     :     0.007827
 32 C s       :     2.787571  s :     2.787571
      pz      :     0.980701  p :     3.009129
      px      :     0.996572
      py      :     1.031856
      dz2     :     0.086134  d :     0.378433
      dxz     :     0.080971
      dyz     :     0.068591
      dx2y2   :     0.050127
      dxy     :     0.092610
      f0      :     0.006143  f :     0.039851
      f+1     :     0.008862
      f-1     :     0.004267
      f+2     :     0.006808
      f-2     :     0.004196
      f+3     :     0.005515
      f-3     :     0.004058
 33 C s       :     2.783342  s :     2.783342
      pz      :     0.976713  p :     3.003249
      px      :     1.009347
      py      :     1.017189
      dz2     :     0.087950  d :     0.398748
      dxz     :     0.103499
      dyz     :     0.058081
      dx2y2   :     0.091491
      dxy     :     0.057727
      f0      :     0.006296  f :     0.043052
      f+1     :     0.007316
      f-1     :     0.006334
      f+2     :     0.004559
      f-2     :     0.007007
      f+3     :     0.004467
      f-3     :     0.007073
 34 C s       :     2.756062  s :     2.756062
      pz      :     0.986876  p :     2.998986
      px      :     1.000314
      py      :     1.011795
      dz2     :     0.071068  d :     0.449101
      dxz     :     0.112364
      dyz     :     0.110116
      dx2y2   :     0.084953
      dxy     :     0.070600
      f0      :     0.009685  f :     0.048846
      f+1     :     0.008799
      f-1     :     0.004003
      f+2     :     0.007127
      f-2     :     0.007224
      f+3     :     0.006157
      f-3     :     0.005851
 35 H s       :     0.809148  s :     0.809148
      pz      :     0.016121  p :     0.072286
      px      :     0.025576
      py      :     0.030590
 36 H s       :     0.813546  s :     0.813546
      pz      :     0.013844  p :     0.065960
      px      :     0.024270
      py      :     0.027846
 37 H s       :     0.815275  s :     0.815275
      pz      :     0.029037  p :     0.064366
      px      :     0.014307
      py      :     0.021022
 38 H s       :     0.808985  s :     0.808985
      pz      :     0.017659  p :     0.075583
      px      :     0.017056
      py      :     0.040869
 39 H s       :     0.814713  s :     0.814713
      pz      :     0.021400  p :     0.067019
      px      :     0.017300
      py      :     0.028319
 40 H s       :     0.819194  s :     0.819194
      pz      :     0.015508  p :     0.070834
      px      :     0.027792
      py      :     0.027534
 41 H s       :     0.817148  s :     0.817148
      pz      :     0.013726  p :     0.065229
      px      :     0.014539
      py      :     0.036964
 42 H s       :     0.814987  s :     0.814987
      pz      :     0.025786  p :     0.066713
      px      :     0.021975
      py      :     0.018953
 43 H s       :     0.813448  s :     0.813448
      pz      :     0.024930  p :     0.071523
      px      :     0.020312
      py      :     0.026281
 44 H s       :     0.815301  s :     0.815301
      pz      :     0.019408  p :     0.060611
      px      :     0.012543
      py      :     0.028660
 45 C s       :     2.776322  s :     2.776322
      pz      :     1.001869  p :     3.001014
      px      :     1.003833
      py      :     0.995311
      dz2     :     0.107659  d :     0.424578
      dxz     :     0.034400
      dyz     :     0.077182
      dx2y2   :     0.121172
      dxy     :     0.084164
      f0      :     0.005451  f :     0.046312
      f+1     :     0.004850
      f-1     :     0.006214
      f+2     :     0.006176
      f-2     :     0.007848
      f+3     :     0.007965
      f-3     :     0.007809
 46 C s       :     2.791686  s :     2.791686
      pz      :     1.010984  p :     3.004721
      px      :     0.995737
      py      :     0.998000
      dz2     :     0.067598  d :     0.400162
      dxz     :     0.073564
      dyz     :     0.085287
      dx2y2   :     0.069583
      dxy     :     0.104131
      f0      :     0.004588  f :     0.042687
      f+1     :     0.006110
      f-1     :     0.005458
      f+2     :     0.004534
      f-2     :     0.007029
      f+3     :     0.006565
      f-3     :     0.008402
 47 C s       :     2.790458  s :     2.790458
      pz      :     1.015796  p :     3.010076
      px      :     0.997440
      py      :     0.996839
      dz2     :     0.087979  d :     0.395010
      dxz     :     0.057686
      dyz     :     0.072122
      dx2y2   :     0.084042
      dxy     :     0.093181
      f0      :     0.005219  f :     0.041950
      f+1     :     0.004855
      f-1     :     0.004853
      f+2     :     0.007329
      f-2     :     0.005189
      f+3     :     0.006597
      f-3     :     0.007909
 48 C s       :     2.777593  s :     2.777593
      pz      :     1.023234  p :     3.001344
      px      :     0.995030
      py      :     0.983080
      dz2     :     0.053071  d :     0.414274
      dxz     :     0.093675
      dyz     :     0.069868
      dx2y2   :     0.105035
      dxy     :     0.092624
      f0      :     0.005013  f :     0.043236
      f+1     :     0.004096
      f-1     :     0.004922
      f+2     :     0.006596
      f-2     :     0.005215
      f+3     :     0.010007
      f-3     :     0.007387
 49 C s       :     2.769199  s :     2.769199
      pz      :     1.014934  p :     3.002625
      px      :     0.998281
      py      :     0.989409
      dz2     :     0.078597  d :     0.433521
      dxz     :     0.088035
      dyz     :     0.078797
      dx2y2   :     0.108897
      dxy     :     0.079195
      f0      :     0.004991  f :     0.046957
      f+1     :     0.007859
      f-1     :     0.004921
      f+2     :     0.006973
      f-2     :     0.005039
      f+3     :     0.007674
      f-3     :     0.009500
 50 H s       :     0.807851  s :     0.807851
      pz      :     0.032265  p :     0.059462
      px      :     0.013389
      py      :     0.013808
 51 H s       :     0.814487  s :     0.814487
      pz      :     0.015699  p :     0.068192
      px      :     0.037670
      py      :     0.014823
 52 H s       :     0.810467  s :     0.810467
      pz      :     0.018546  p :     0.063602
      px      :     0.025141
      py      :     0.019915
 53 H s       :     0.815242  s :     0.815242
      pz      :     0.031968  p :     0.062781
      px      :     0.013486
      py      :     0.017328
 54 H s       :     0.814661  s :     0.814661
      pz      :     0.035676  p :     0.066904
      px      :     0.014779
      py      :     0.016449
 55 H s       :     0.817869  s :     0.817869
      pz      :     0.015397  p :     0.061544
      px      :     0.028076
      py      :     0.018071
 56 H s       :     0.816707  s :     0.816707
      pz      :     0.034084  p :     0.070038
      px      :     0.017828
      py      :     0.018126
 57 H s       :     0.816687  s :     0.816687
      pz      :     0.023348  p :     0.064091
      px      :     0.025779
      py      :     0.014964
 58 H s       :     0.814200  s :     0.814200
      pz      :     0.033711  p :     0.069848
      px      :     0.019566
      py      :     0.016571
 59 H s       :     0.814135  s :     0.814135
      pz      :     0.017538  p :     0.060218
      px      :     0.012681
      py      :     0.030000
 60 C s       :     2.808869  s :     2.808869
      pz      :     0.994757  p :     3.002085
      px      :     0.997574
      py      :     1.009754
      dz2     :     0.061976  d :     0.389069
      dxz     :     0.090825
      dyz     :     0.093367
      dx2y2   :     0.067089
      dxy     :     0.075813
      f0      :     0.008626  f :     0.040443
      f+1     :     0.006767
      f-1     :     0.003625
      f+2     :     0.005054
      f-2     :     0.005328
      f+3     :     0.007170
      f-3     :     0.003873
 61 C s       :     2.778204  s :     2.778204
      pz      :     0.986379  p :     3.004660
      px      :     1.005204
      py      :     1.013078
      dz2     :     0.114891  d :     0.421774
      dxz     :     0.093665
      dyz     :     0.062028
      dx2y2   :     0.042495
      dxy     :     0.108695
      f0      :     0.007088  f :     0.045545
      f+1     :     0.009972
      f-1     :     0.005870
      f+2     :     0.007602
      f-2     :     0.005991
      f+3     :     0.006217
      f-3     :     0.002805
 62 C s       :     2.773368  s :     2.773368
      pz      :     0.989542  p :     2.991388
      px      :     1.010908
      py      :     0.990938
      dz2     :     0.086957  d :     0.446109
      dxz     :     0.099451
      dyz     :     0.082321
      dx2y2   :     0.104425
      dxy     :     0.072956
      f0      :     0.005431  f :     0.050215
      f+1     :     0.011041
      f-1     :     0.005082
      f+2     :     0.006594
      f-2     :     0.008257
      f+3     :     0.005006
      f-3     :     0.008803
 63 C s       :     2.764637  s :     2.764637
      pz      :     0.998266  p :     3.002097
      px      :     0.993245
      py      :     1.010586
      dz2     :     0.091181  d :     0.440175
      dxz     :     0.101441
      dyz     :     0.085334
      dx2y2   :     0.052087
      dxy     :     0.110133
      f0      :     0.006879  f :     0.048083
      f+1     :     0.010248
      f-1     :     0.004782
      f+2     :     0.008476
      f-2     :     0.006419
      f+3     :     0.006871
      f-3     :     0.004409
 64 C s       :     2.785503  s :     2.785503
      pz      :     0.999147  p :     2.998092
      px      :     0.995464
      py      :     1.003481
      dz2     :     0.090026  d :     0.414683
      dxz     :     0.113709
      dyz     :     0.055597
      dx2y2   :     0.101151
      dxy     :     0.054199
      f0      :     0.006939  f :     0.044117
      f+1     :     0.007444
      f-1     :     0.007054
      f+2     :     0.005438
      f-2     :     0.005830
      f+3     :     0.005280
      f-3     :     0.006132
 65 H s       :     0.812875  s :     0.812875
      pz      :     0.020107  p :     0.065124
      px      :     0.015190
      py      :     0.029827
 66 H s       :     0.813583  s :     0.813583
      pz      :     0.016293  p :     0.059490
      px      :     0.019265
      py      :     0.023932
 67 H s       :     0.808728  s :     0.808728
      pz      :     0.016587  p :     0.066730
      px      :     0.018794
      py      :     0.031348
 68 H s       :     0.815165  s :     0.815165
      pz      :     0.014307  p :     0.064655
      px      :     0.023309
      py      :     0.027039
 69 H s       :     0.809577  s :     0.809577
      pz      :     0.025891  p :     0.058245
      px      :     0.012722
      py      :     0.019632
 70 H s       :     0.813010  s :     0.813010
      pz      :     0.013039  p :     0.055842
      px      :     0.010787
      py      :     0.032016
 71 H s       :     0.809360  s :     0.809360
      pz      :     0.021040  p :     0.063266
      px      :     0.017450
      py      :     0.024776
 72 H s       :     0.811424  s :     0.811424
      pz      :     0.013908  p :     0.065347
      px      :     0.024663
      py      :     0.026776
 73 H s       :     0.813666  s :     0.813666
      pz      :     0.012743  p :     0.060496
      px      :     0.013574
      py      :     0.034179
 74 H s       :     0.815669  s :     0.815669
      pz      :     0.027970  p :     0.065075
      px      :     0.023472
      py      :     0.013634
 75 C s       :     2.789869  s :     2.789869
      pz      :     1.009636  p :     3.007909
      px      :     0.996920
      py      :     1.001354
      dz2     :     0.098496  d :     0.390152
      dxz     :     0.045489
      dyz     :     0.067233
      dx2y2   :     0.086365
      dxy     :     0.092570
      f0      :     0.004712  f :     0.041710
      f+1     :     0.005068
      f-1     :     0.004852
      f+2     :     0.008308
      f-2     :     0.005679
      f+3     :     0.005967
      f-3     :     0.007124
 76 C s       :     2.787898  s :     2.787898
      pz      :     1.003412  p :     3.011366
      px      :     1.004300
      py      :     1.003655
      dz2     :     0.067814  d :     0.404194
      dxz     :     0.065755
      dyz     :     0.107733
      dx2y2   :     0.092094
      dxy     :     0.070798
      f0      :     0.005545  f :     0.042425
      f+1     :     0.004421
      f-1     :     0.007884
      f+2     :     0.006610
      f-2     :     0.005121
      f+3     :     0.007125
      f-3     :     0.005720
 77 C s       :     2.805224  s :     2.805224
      pz      :     0.999814  p :     3.000166
      px      :     1.001273
      py      :     0.999080
      dz2     :     0.080023  d :     0.385834
      dxz     :     0.089682
      dyz     :     0.053454
      dx2y2   :     0.072250
      dxy     :     0.090424
      f0      :     0.004529  f :     0.041006
      f+1     :     0.006748
      f-1     :     0.004871
      f+2     :     0.006051
      f-2     :     0.006368
      f+3     :     0.006669
      f-3     :     0.005770
 78 C s       :     2.772474  s :     2.772474
      pz      :     0.999363  p :     3.004627
      px      :     1.008045
      py      :     0.997218
      dz2     :     0.094157  d :     0.431352
      dxz     :     0.049981
      dyz     :     0.084316
      dx2y2   :     0.112671
      dxy     :     0.090227
      f0      :     0.005745  f :     0.046259
      f+1     :     0.003229
      f-1     :     0.007483
      f+2     :     0.006320
      f-2     :     0.007552
      f+3     :     0.008079
      f-3     :     0.007850
 79 C s       :     2.772005  s :     2.772005
      pz      :     1.009838  p :     3.013352
      px      :     1.006056
      py      :     0.997458
      dz2     :     0.055926  d :     0.402643
      dxz     :     0.081386
      dyz     :     0.103036
      dx2y2   :     0.057642
      dxy     :     0.104654
      f0      :     0.005592  f :     0.043618
      f+1     :     0.005512
      f-1     :     0.007011
      f+2     :     0.005020
      f-2     :     0.006979
      f+3     :     0.006473
      f-3     :     0.007031
 80 H s       :     0.815727  s :     0.815727
      pz      :     0.013783  p :     0.063832
      px      :     0.032814
      py      :     0.017236
 81 H s       :     0.815015  s :     0.815015
      pz      :     0.036046  p :     0.065375
      px      :     0.015478
      py      :     0.013851
 82 H s       :     0.819443  s :     0.819443
      pz      :     0.027781  p :     0.066262
      px      :     0.015354
      py      :     0.023128
 83 H s       :     0.815927  s :     0.815927
      pz      :     0.018154  p :     0.065770
      px      :     0.032581
      py      :     0.015035
 84 H s       :     0.809514  s :     0.809514
      pz      :     0.013003  p :     0.058142
      px      :     0.016767
      py      :     0.028373
 85 H s       :     0.813394  s :     0.813394
      pz      :     0.029087  p :     0.060879
      px      :     0.019821
      py      :     0.011971
 86 H s       :     0.815305  s :     0.815305
      pz      :     0.018090  p :     0.068518
      px      :     0.035771
      py      :     0.014657
 87 H s       :     0.814197  s :     0.814197
      pz      :     0.032955  p :     0.060913
      px      :     0.013068
      py      :     0.014890
 88 H s       :     0.817527  s :     0.817527
      pz      :     0.019916  p :     0.070330
      px      :     0.025463
      py      :     0.024951
 89 H s       :     0.813915  s :     0.813915
      pz      :     0.028556  p :     0.071986
      px      :     0.020184
      py      :     0.023246


                      *****************************
                      * 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      6.1888     6.0000    -0.1888     4.0041     3.6787     0.3254
  1 C      6.1729     6.0000    -0.1729     3.9962     3.6683     0.3279
  2 C      6.1974     6.0000    -0.1974     4.0359     3.7108     0.3251
  3 C      6.1689     6.0000    -0.1689     3.9651     3.6438     0.3213
  4 C      6.1655     6.0000    -0.1655     3.9932     3.6705     0.3226
  5 H      0.9045     1.0000     0.0955     0.9835     0.9325     0.0510
  6 H      0.9279     1.0000     0.0721     0.9886     0.9344     0.0543
  7 H      0.9135     1.0000     0.0865     0.9855     0.9326     0.0529
  8 H      0.9045     1.0000     0.0955     0.9815     0.9294     0.0522
  9 H      0.8976     1.0000     0.1024     0.9790     0.9262     0.0528
 10 H      0.9120     1.0000     0.0880     0.9862     0.9351     0.0512
 11 H      0.9102     1.0000     0.0898     0.9794     0.9291     0.0503
 12 H      0.9145     1.0000     0.0855     0.9858     0.9343     0.0515
 13 H      0.9035     1.0000     0.0965     0.9785     0.9269     0.0516
 14 H      0.9105     1.0000     0.0895     0.9818     0.9303     0.0515
 15 C      6.1775     6.0000    -0.1775     3.9935     3.6650     0.3285
 16 C      6.1442     6.0000    -0.1442     4.0043     3.6810     0.3233
 17 C      6.1488     6.0000    -0.1488     3.9922     3.6721     0.3202
 18 C      6.1647     6.0000    -0.1647     4.0382     3.7212     0.3170
 19 C      6.1285     6.0000    -0.1285     4.0129     3.6900     0.3229
 20 H      0.9134     1.0000     0.0866     0.9813     0.9278     0.0535
 21 H      0.9323     1.0000     0.0677     0.9786     0.9230     0.0556
 22 H      0.9809     1.0000     0.0191     1.0225     0.9649     0.0577
 23 H      0.9086     1.0000     0.0914     0.9864     0.9365     0.0499
 24 H      0.9143     1.0000     0.0857     0.9879     0.9351     0.0529
 25 H      0.9178     1.0000     0.0822     0.9870     0.9373     0.0497
 26 H      0.9211     1.0000     0.0789     0.9875     0.9360     0.0515
 27 H      0.9102     1.0000     0.0898     0.9872     0.9352     0.0519
 28 H      0.9385     1.0000     0.0615     1.0063     0.9509     0.0554
 29 H      0.9140     1.0000     0.0860     0.9903     0.9379     0.0524
 30 C      6.1910     6.0000    -0.1910     3.9885     3.6642     0.3242
 31 C      6.1609     6.0000    -0.1609     3.9905     3.6721     0.3184
 32 C      6.1698     6.0000    -0.1698     4.0132     3.6848     0.3284
 33 C      6.1632     6.0000    -0.1632     4.0180     3.6906     0.3274
 34 C      6.1411     6.0000    -0.1411     4.0040     3.6877     0.3163
 35 H      0.9255     1.0000     0.0745     0.9822     0.9299     0.0523
 36 H      0.9098     1.0000     0.0902     0.9827     0.9314     0.0513
 37 H      0.9084     1.0000     0.0916     0.9881     0.9367     0.0514
 38 H      0.9338     1.0000     0.0662     1.0132     0.9612     0.0520
 39 H      0.9087     1.0000     0.0913     0.9835     0.9324     0.0511
 40 H      0.9289     1.0000     0.0711     0.9990     0.9448     0.0542
 41 H      0.9090     1.0000     0.0910     0.9820     0.9309     0.0511
 42 H      0.9101     1.0000     0.0899     0.9867     0.9346     0.0521
 43 H      0.9172     1.0000     0.0828     0.9915     0.9417     0.0498
 44 H      0.9288     1.0000     0.0712     0.9851     0.9294     0.0557
 45 C      6.1518     6.0000    -0.1518     4.0014     3.6800     0.3214
 46 C      6.1773     6.0000    -0.1773     3.9853     3.6559     0.3294
 47 C      6.2189     6.0000    -0.2189     4.0213     3.6929     0.3284
 48 C      6.1454     6.0000    -0.1454     3.9931     3.6725     0.3206
 49 C      6.1720     6.0000    -0.1720     4.0218     3.7047     0.3171
 50 H      0.9290     1.0000     0.0710     0.9866     0.9314     0.0551
 51 H      0.8967     1.0000     0.1033     0.9784     0.9291     0.0494
 52 H      0.9304     1.0000     0.0696     0.9971     0.9419     0.0551
 53 H      0.9031     1.0000     0.0969     0.9828     0.9309     0.0519
 54 H      0.9059     1.0000     0.0941     0.9836     0.9327     0.0509
 55 H      0.9040     1.0000     0.0960     0.9863     0.9338     0.0526
 56 H      0.9194     1.0000     0.0806     0.9898     0.9392     0.0505
 57 H      0.9137     1.0000     0.0863     0.9844     0.9323     0.0521
 58 H      0.9215     1.0000     0.0785     0.9866     0.9362     0.0504
 59 H      0.9105     1.0000     0.0895     0.9852     0.9323     0.0529
 60 C      6.2053     6.0000    -0.2053     3.9603     3.6169     0.3434
 61 C      6.1759     6.0000    -0.1759     4.0068     3.6830     0.3238
 62 C      6.1740     6.0000    -0.1740     4.0082     3.6875     0.3207
 63 C      6.1692     6.0000    -0.1692     4.0112     3.6944     0.3167
 64 C      6.1772     6.0000    -0.1772     4.0293     3.7046     0.3247
 65 H      0.9112     1.0000     0.0888     0.9859     0.9333     0.0526
 66 H      0.8964     1.0000     0.1036     0.9770     0.9232     0.0538
 67 H      0.9143     1.0000     0.0857     0.9871     0.9360     0.0511
 68 H      0.9043     1.0000     0.0957     0.9860     0.9350     0.0510
 69 H      0.9176     1.0000     0.0824     0.9814     0.9272     0.0542
 70 H      0.9047     1.0000     0.0953     0.9835     0.9293     0.0542
 71 H      0.9181     1.0000     0.0819     0.9848     0.9324     0.0524
 72 H      0.9031     1.0000     0.0969     0.9849     0.9340     0.0509
 73 H      0.9169     1.0000     0.0831     0.9855     0.9321     0.0534
 74 H      0.8987     1.0000     0.1013     0.9887     0.9380     0.0507
 75 C      6.1406     6.0000    -0.1406     3.9902     3.6640     0.3262
 76 C      6.2167     6.0000    -0.2167     3.9913     3.6595     0.3319
 77 C      6.1589     6.0000    -0.1589     3.9879     3.6538     0.3341
 78 C      6.1517     6.0000    -0.1517     3.9812     3.6579     0.3233
 79 C      6.1905     6.0000    -0.1905     4.0194     3.6988     0.3206
 80 H      0.9049     1.0000     0.0951     0.9818     0.9302     0.0516
 81 H      0.9011     1.0000     0.0989     0.9810     0.9307     0.0504
 82 H      0.9117     1.0000     0.0883     0.9839     0.9321     0.0518
 83 H      0.9207     1.0000     0.0793     0.9916     0.9379     0.0537
 84 H      0.9081     1.0000     0.0919     0.9886     0.9332     0.0554
 85 H      0.9403     1.0000     0.0597     1.0077     0.9517     0.0559
 86 H      0.9050     1.0000     0.0950     0.9810     0.9310     0.0499
 87 H      0.9220     1.0000     0.0780     0.9824     0.9281     0.0543
 88 H      0.9033     1.0000     0.0967     0.9882     0.9391     0.0491
 89 H      0.9249     1.0000     0.0751     0.9905     0.9388     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8996 B(  0-C ,  4-C ) :   0.9119 B(  0-C ,  5-H ) :   0.9552 
B(  0-C ,  6-H ) :   0.9580 B(  1-C ,  2-C ) :   0.9163 B(  1-C ,  7-H ) :   0.9498 
B(  1-C ,  8-H ) :   0.9515 B(  2-C ,  3-C ) :   0.8949 B(  2-C ,  9-H ) :   0.9480 
B(  2-C , 10-H ) :   0.9546 B(  3-C ,  4-C ) :   0.8886 B(  3-C , 11-H ) :   0.9636 
B(  3-C , 12-H ) :   0.9503 B(  4-C , 13-H ) :   0.9526 B(  4-C , 14-H ) :   0.9520 
B( 15-C , 16-C ) :   0.9101 B( 15-C , 19-C ) :   0.8885 B( 15-C , 20-H ) :   0.9536 
B( 15-C , 21-H ) :   0.9484 B( 16-C , 17-C ) :   0.9013 B( 16-C , 22-H ) :   0.9507 
B( 16-C , 23-H ) :   0.9460 B( 17-C , 18-C ) :   0.9081 B( 17-C , 24-H ) :   0.9550 
B( 17-C , 25-H ) :   0.9512 B( 18-C , 19-C ) :   0.9307 B( 18-C , 26-H ) :   0.9576 
B( 18-C , 27-H ) :   0.9493 B( 19-C , 28-H ) :   0.9580 B( 19-C , 29-H ) :   0.9502 
B( 30-C , 31-C ) :   0.8889 B( 30-C , 34-C ) :   0.9136 B( 30-C , 35-H ) :   0.9625 
B( 30-C , 36-H ) :   0.9448 B( 31-C , 32-C ) :   0.9068 B( 31-C , 37-H ) :   0.9553 
B( 31-C , 38-H ) :   0.9688 B( 32-C , 33-C ) :   0.9133 B( 32-C , 39-H ) :   0.9547 
B( 32-C , 40-H ) :   0.9450 B( 33-C , 34-C ) :   0.9117 B( 33-C , 41-H ) :   0.9480 
B( 33-C , 42-H ) :   0.9551 B( 34-C , 43-H ) :   0.9574 B( 34-C , 44-H ) :   0.9514 
B( 45-C , 46-C ) :   0.8973 B( 45-C , 49-C ) :   0.9207 B( 45-C , 50-H ) :   0.9538 
B( 45-C , 51-H ) :   0.9462 B( 46-C , 47-C ) :   0.9077 B( 46-C , 52-H ) :   0.9494 
B( 46-C , 53-H ) :   0.9448 B( 47-C , 48-C ) :   0.9053 B( 47-C , 54-H ) :   0.9519 
B( 47-C , 55-H ) :   0.9465 B( 48-C , 49-C ) :   0.9103 B( 48-C , 56-H ) :   0.9598 
B( 48-C , 57-H ) :   0.9475 B( 49-C , 58-H ) :   0.9550 B( 49-C , 59-H ) :   0.9447 
B( 60-C , 61-C ) :   0.8954 B( 60-C , 64-C ) :   0.9016 B( 60-C , 65-H ) :   0.9383 
B( 60-C , 66-H ) :   0.9378 B( 61-C , 62-C ) :   0.9159 B( 61-C , 67-H ) :   0.9554 
B( 61-C , 68-H ) :   0.9422 B( 62-C , 63-C ) :   0.9100 B( 62-C , 69-H ) :   0.9550 
B( 62-C , 70-H ) :   0.9438 B( 63-C , 64-C ) :   0.9225 B( 63-C , 71-H ) :   0.9548 
B( 63-C , 72-H ) :   0.9475 B( 64-C , 73-H ) :   0.9513 B( 64-C , 74-H ) :   0.9454 
B( 75-C , 76-C ) :   0.8971 B( 75-C , 79-C ) :   0.9067 B( 75-C , 80-H ) :   0.9501 
B( 75-C , 81-H ) :   0.9439 B( 76-C , 77-C ) :   0.8936 B( 76-C , 82-H ) :   0.9508 
B( 76-C , 83-H ) :   0.9578 B( 77-C , 78-C ) :   0.9078 B( 77-C , 84-H ) :   0.9366 
B( 77-C , 85-H ) :   0.9539 B( 78-C , 79-C ) :   0.8944 B( 78-C , 86-H ) :   0.9468 
B( 78-C , 87-H ) :   0.9593 B( 79-C , 88-H ) :   0.9537 B( 79-C , 89-H ) :   0.9609 



                *******************************************
                * 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 :   -0.236828
   1 C :   -0.217985
   2 C :   -0.246248
   3 C :   -0.236272
   4 C :   -0.218250
   5 H :    0.119161
   6 H :    0.101328
   7 H :    0.112565
   8 H :    0.117881
   9 H :    0.124873
  10 H :    0.112668
  11 H :    0.121736
  12 H :    0.113503
  13 H :    0.121444
  14 H :    0.113430
  15 C :   -0.231880
  16 C :   -0.201031
  17 C :   -0.202713
  18 C :   -0.213369
  19 C :   -0.177214
  20 H :    0.110432
  21 H :    0.099034
  22 H :    0.056671
  23 H :    0.114973
  24 H :    0.110093
  25 H :    0.106646
  26 H :    0.104206
  27 H :    0.114356
  28 H :    0.091592
  29 H :    0.106985
  30 C :   -0.248308
  31 C :   -0.210424
  32 C :   -0.217056
  33 C :   -0.212217
  34 C :   -0.190332
  35 H :    0.106172
  36 H :    0.114423
  37 H :    0.112212
  38 H :    0.096941
  39 H :    0.113728
  40 H :    0.095799
  41 H :    0.111302
  42 H :    0.114588
  43 H :    0.110004
  44 H :    0.098044
  45 C :   -0.196783
  46 C :   -0.232649
  47 C :   -0.256350
  48 C :   -0.205659
  49 C :   -0.219318
  50 H :    0.095605
  51 H :    0.123784
  52 H :    0.100227
  53 H :    0.118514
  54 H :    0.118282
  55 H :    0.118096
  56 H :    0.107974
  57 H :    0.110081
  58 H :    0.104388
  59 H :    0.114198
  60 C :   -0.250822
  61 C :   -0.226249
  62 C :   -0.213912
  63 C :   -0.221215
  64 C :   -0.223673
  65 H :    0.106990
  66 H :    0.126777
  67 H :    0.112199
  68 H :    0.118987
  69 H :    0.107602
  70 H :    0.115189
  71 H :    0.108092
  72 H :    0.118491
  73 H :    0.107372
  74 H :    0.124043
  75 C :   -0.193555
  76 C :   -0.263264
  77 C :   -0.204962
  78 C :   -0.209055
  79 C :   -0.240510
  80 H :    0.118281
  81 H :    0.118537
  82 H :    0.112665
  83 H :    0.110352
  84 H :    0.113454
  85 H :    0.092699
  86 H :    0.117127
  87 H :    0.106838
  88 H :    0.119204
  89 H :    0.105264
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262911
   1 C :   -0.250138
   2 C :   -0.261422
   3 C :   -0.279525
   4 C :   -0.264730
   5 H :    0.125288
   6 H :    0.126812
   7 H :    0.131224
   8 H :    0.131082
   9 H :    0.139990
  10 H :    0.127528
  11 H :    0.130031
  12 H :    0.134571
  13 H :    0.129929
  14 H :    0.131545
  15 C :   -0.275148
  16 C :   -0.265212
  17 C :   -0.257149
  18 C :   -0.266968
  19 C :   -0.258272
  20 H :    0.134988
  21 H :    0.135958
  22 H :    0.145281
  23 H :    0.122938
  24 H :    0.133978
  25 H :    0.120566
  26 H :    0.134033
  27 H :    0.134552
  28 H :    0.136739
  29 H :    0.135894
  30 C :   -0.275060
  31 C :   -0.250098
  32 C :   -0.233812
  33 C :   -0.246872
  34 C :   -0.272333
  35 H :    0.127662
  36 H :    0.130284
  37 H :    0.130050
  38 H :    0.123096
  39 H :    0.128155
  40 H :    0.118213
  41 H :    0.127185
  42 H :    0.127438
  43 H :    0.124683
  44 H :    0.134464
  45 C :   -0.267754
  46 C :   -0.259199
  47 C :   -0.257156
  48 C :   -0.255934
  49 C :   -0.271579
  50 H :    0.144012
  51 H :    0.126274
  52 H :    0.136142
  53 H :    0.131057
  54 H :    0.127385
  55 H :    0.130812
  56 H :    0.122759
  57 H :    0.129099
  58 H :    0.124832
  59 H :    0.136735
  60 C :   -0.259553
  61 C :   -0.270281
  62 C :   -0.281704
  63 C :   -0.275250
  64 C :   -0.261727
  65 H :    0.130901
  66 H :    0.137343
  67 H :    0.133503
  68 H :    0.129996
  69 H :    0.143172
  70 H :    0.142338
  71 H :    0.137725
  72 H :    0.132804
  73 H :    0.136194
  74 H :    0.129184
  75 C :   -0.248737
  76 C :   -0.265646
  77 C :   -0.252116
  78 C :   -0.274275
  79 C :   -0.250562
  80 H :    0.130203
  81 H :    0.129134
  82 H :    0.123684
  83 H :    0.127965
  84 H :    0.142917
  85 H :    0.135330
  86 H :    0.125256
  87 H :    0.136061
  88 H :    0.121143
  89 H :    0.123007

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782977  s :     2.782977
      pz      :     1.017264  p :     3.026595
      px      :     1.013511
      py      :     0.995821
      dz2     :     0.076866  d :     0.408736
      dxz     :     0.091941
      dyz     :     0.071793
      dx2y2   :     0.075365
      dxy     :     0.092771
      f0      :     0.006027  f :     0.044604
      f+1     :     0.006558
      f-1     :     0.006318
      f+2     :     0.006544
      f-2     :     0.005991
      f+3     :     0.007959
      f-3     :     0.005206
  1 C s       :     2.791354  s :     2.791354
      pz      :     1.020729  p :     3.023652
      px      :     1.019775
      py      :     0.983148
      dz2     :     0.096845  d :     0.392757
      dxz     :     0.038659
      dyz     :     0.067284
      dx2y2   :     0.090256
      dxy     :     0.099714
      f0      :     0.006178  f :     0.042376
      f+1     :     0.002861
      f-1     :     0.004611
      f+2     :     0.005695
      f-2     :     0.008412
      f+3     :     0.006292
      f-3     :     0.008328
  2 C s       :     2.773735  s :     2.773735
      pz      :     1.016483  p :     3.032484
      px      :     1.017471
      py      :     0.998529
      dz2     :     0.073484  d :     0.408769
      dxz     :     0.074114
      dyz     :     0.100726
      dx2y2   :     0.069936
      dxy     :     0.090509
      f0      :     0.006827  f :     0.046434
      f+1     :     0.005467
      f-1     :     0.007185
      f+2     :     0.006106
      f-2     :     0.006909
      f+3     :     0.006111
      f-3     :     0.007829
  3 C s       :     2.755606  s :     2.755606
      pz      :     1.015149  p :     3.040844
      px      :     1.019433
      py      :     1.006263
      dz2     :     0.096231  d :     0.433760
      dxz     :     0.059521
      dyz     :     0.092095
      dx2y2   :     0.083202
      dxy     :     0.102710
      f0      :     0.005876  f :     0.049315
      f+1     :     0.006534
      f-1     :     0.006911
      f+2     :     0.007950
      f-2     :     0.006457
      f+3     :     0.005955
      f-3     :     0.009631
  4 C s       :     2.773616  s :     2.773616
      pz      :     1.022520  p :     3.026510
      px      :     1.011303
      py      :     0.992687
      dz2     :     0.088971  d :     0.417798
      dxz     :     0.045006
      dyz     :     0.099754
      dx2y2   :     0.103636
      dxy     :     0.080431
      f0      :     0.004938  f :     0.046805
      f+1     :     0.006172
      f-1     :     0.007832
      f+2     :     0.006679
      f-2     :     0.006818
      f+3     :     0.008686
      f-3     :     0.005681
  5 H s       :     0.807847  s :     0.807847
      pz      :     0.016264  p :     0.066865
      px      :     0.019159
      py      :     0.031442
  6 H s       :     0.806869  s :     0.806869
      pz      :     0.026579  p :     0.066319
      px      :     0.023600
      py      :     0.016140
  7 H s       :     0.803860  s :     0.803860
      pz      :     0.036729  p :     0.064916
      px      :     0.014496
      py      :     0.013691
  8 H s       :     0.801885  s :     0.801885
      pz      :     0.016518  p :     0.067032
      px      :     0.031973
      py      :     0.018541
  9 H s       :     0.797964  s :     0.797964
      pz      :     0.025271  p :     0.062045
      px      :     0.016112
      py      :     0.020663
 10 H s       :     0.801667  s :     0.801667
      pz      :     0.019122  p :     0.070806
      px      :     0.031521
      py      :     0.020163
 11 H s       :     0.794798  s :     0.794798
      pz      :     0.018797  p :     0.075171
      px      :     0.033769
      py      :     0.022605
 12 H s       :     0.798545  s :     0.798545
      pz      :     0.032546  p :     0.066883
      px      :     0.016858
      py      :     0.017479
 13 H s       :     0.805614  s :     0.805614
      pz      :     0.014956  p :     0.064457
      px      :     0.035170
      py      :     0.014331
 14 H s       :     0.800928  s :     0.800928
      pz      :     0.030771  p :     0.067528
      px      :     0.017136
      py      :     0.019621
 15 C s       :     2.779513  s :     2.779513
      pz      :     1.015665  p :     3.019914
      px      :     1.003499
      py      :     1.000750
      dz2     :     0.056495  d :     0.427822
      dxz     :     0.069113
      dyz     :     0.096686
      dx2y2   :     0.104420
      dxy     :     0.101109
      f0      :     0.005361  f :     0.047898
      f+1     :     0.005831
      f-1     :     0.004599
      f+2     :     0.005674
      f-2     :     0.006546
      f+3     :     0.011528
      f-3     :     0.008360
 16 C s       :     2.775957  s :     2.775957
      pz      :     1.018972  p :     3.026748
      px      :     1.007511
      py      :     1.000265
      dz2     :     0.078442  d :     0.416560
      dxz     :     0.057296
      dyz     :     0.076130
      dx2y2   :     0.102864
      dxy     :     0.101828
      f0      :     0.005208  f :     0.045947
      f+1     :     0.002831
      f-1     :     0.006679
      f+2     :     0.005211
      f-2     :     0.008074
      f+3     :     0.007867
      f-3     :     0.010076
 17 C s       :     2.779148  s :     2.779148
      pz      :     1.026715  p :     3.018524
      px      :     1.001975
      py      :     0.989834
      dz2     :     0.076226  d :     0.412885
      dxz     :     0.086929
      dyz     :     0.063737
      dx2y2   :     0.100921
      dxy     :     0.085073
      f0      :     0.005693  f :     0.046591
      f+1     :     0.005486
      f-1     :     0.004223
      f+2     :     0.008596
      f-2     :     0.004425
      f+3     :     0.007326
      f-3     :     0.010842
 18 C s       :     2.771686  s :     2.771686
      pz      :     1.025728  p :     3.023583
      px      :     1.006362
      py      :     0.991493
      dz2     :     0.047028  d :     0.424960
      dxz     :     0.075023
      dyz     :     0.091330
      dx2y2   :     0.101372
      dxy     :     0.110206
      f0      :     0.004731  f :     0.046740
      f+1     :     0.004417
      f-1     :     0.005988
      f+2     :     0.006655
      f-2     :     0.005271
      f+3     :     0.009056
      f-3     :     0.010621
 19 C s       :     2.786688  s :     2.786688
      pz      :     1.024507  p :     3.027457
      px      :     1.009106
      py      :     0.993844
      dz2     :     0.047498  d :     0.398429
      dxz     :     0.084110
      dyz     :     0.082561
      dx2y2   :     0.091868
      dxy     :     0.092392
      f0      :     0.004298  f :     0.045698
      f+1     :     0.004770
      f-1     :     0.006102
      f+2     :     0.005024
      f-2     :     0.005942
      f+3     :     0.011225
      f-3     :     0.008338
 20 H s       :     0.803898  s :     0.803898
      pz      :     0.022957  p :     0.061114
      px      :     0.014001
      py      :     0.024155
 21 H s       :     0.799396  s :     0.799396
      pz      :     0.032450  p :     0.064646
      px      :     0.014830
      py      :     0.017366
 22 H s       :     0.792127  s :     0.792127
      pz      :     0.032664  p :     0.062592
      px      :     0.014156
      py      :     0.015773
 23 H s       :     0.805501  s :     0.805501
      pz      :     0.020430  p :     0.071561
      px      :     0.032765
      py      :     0.018366
 24 H s       :     0.804305  s :     0.804305
      pz      :     0.019355  p :     0.061718
      px      :     0.014490
      py      :     0.027873
 25 H s       :     0.808045  s :     0.808045
      pz      :     0.036303  p :     0.071390
      px      :     0.018893
      py      :     0.016195
 26 H s       :     0.795425  s :     0.795425
      pz      :     0.029908  p :     0.070543
      px      :     0.018608
      py      :     0.022026
 27 H s       :     0.800785  s :     0.800785
      pz      :     0.028640  p :     0.064663
      px      :     0.017720
      py      :     0.018303
 28 H s       :     0.796859  s :     0.796859
      pz      :     0.028603  p :     0.066402
      px      :     0.023293
      py      :     0.014507
 29 H s       :     0.799764  s :     0.799764
      pz      :     0.029961  p :     0.064341
      px      :     0.015781
      py      :     0.018599
 30 C s       :     2.757175  s :     2.757175
      pz      :     1.003554  p :     3.032487
      px      :     0.989691
      py      :     1.039243
      dz2     :     0.115162  d :     0.436851
      dxz     :     0.100557
      dyz     :     0.069089
      dx2y2   :     0.034339
      dxy     :     0.117703
      f0      :     0.008306  f :     0.048547
      f+1     :     0.008318
      f-1     :     0.008001
      f+2     :     0.008879
      f-2     :     0.006517
      f+3     :     0.005165
      f-3     :     0.003362
 31 C s       :     2.770122  s :     2.770122
      pz      :     1.004692  p :     3.031859
      px      :     0.988470
      py      :     1.038697
      dz2     :     0.085378  d :     0.402551
      dxz     :     0.090824
      dyz     :     0.068614
      dx2y2   :     0.092983
      dxy     :     0.064752
      f0      :     0.006271  f :     0.045566
      f+1     :     0.008584
      f-1     :     0.005491
      f+2     :     0.006271
      f-2     :     0.007003
      f+3     :     0.004229
      f-3     :     0.007717
 32 C s       :     2.794040  s :     2.794040
      pz      :     0.986850  p :     3.032152
      px      :     1.000325
      py      :     1.044978
      dz2     :     0.083278  d :     0.368051
      dxz     :     0.080754
      dyz     :     0.065890
      dx2y2   :     0.048725
      dxy     :     0.089403
      f0      :     0.006101  f :     0.039569
      f+1     :     0.008917
      f-1     :     0.004200
      f+2     :     0.006755
      f-2     :     0.004167
      f+3     :     0.005389
      f-3     :     0.004040
 33 C s       :     2.789609  s :     2.789609
      pz      :     0.980213  p :     3.025749
      px      :     1.015400
      py      :     1.030136
      dz2     :     0.085359  d :     0.388722
      dxz     :     0.101297
      dyz     :     0.057199
      dx2y2   :     0.087670
      dxy     :     0.057197
      f0      :     0.006292  f :     0.042793
      f+1     :     0.007329
      f-1     :     0.006255
      f+2     :     0.004557
      f-2     :     0.006889
      f+3     :     0.004482
      f-3     :     0.006989
 34 C s       :     2.761691  s :     2.761691
      pz      :     0.993005  p :     3.022625
      px      :     1.002427
      py      :     1.027194
      dz2     :     0.070495  d :     0.439497
      dxz     :     0.109693
      dyz     :     0.106441
      dx2y2   :     0.082437
      dxy     :     0.070431
      f0      :     0.009696  f :     0.048519
      f+1     :     0.008717
      f-1     :     0.004030
      f+2     :     0.006951
      f-2     :     0.007185
      f+3     :     0.006125
      f-3     :     0.005817
 35 H s       :     0.798352  s :     0.798352
      pz      :     0.016917  p :     0.073986
      px      :     0.026004
      py      :     0.031065
 36 H s       :     0.802380  s :     0.802380
      pz      :     0.014547  p :     0.067336
      px      :     0.024453
      py      :     0.028336
 37 H s       :     0.804186  s :     0.804186
      pz      :     0.029314  p :     0.065764
      px      :     0.014965
      py      :     0.021485
 38 H s       :     0.799830  s :     0.799830
      pz      :     0.018368  p :     0.077074
      px      :     0.017780
      py      :     0.040926
 39 H s       :     0.803536  s :     0.803536
      pz      :     0.021855  p :     0.068309
      px      :     0.017858
      py      :     0.028596
 40 H s       :     0.809793  s :     0.809793
      pz      :     0.016137  p :     0.071994
      px      :     0.027949
      py      :     0.027908
 41 H s       :     0.806359  s :     0.806359
      pz      :     0.014321  p :     0.066456
      px      :     0.015149
      py      :     0.036986
 42 H s       :     0.804585  s :     0.804585
      pz      :     0.026017  p :     0.067977
      px      :     0.022517
      py      :     0.019443
 43 H s       :     0.802214  s :     0.802214
      pz      :     0.025400  p :     0.073104
      px      :     0.020955
      py      :     0.026748
 44 H s       :     0.803580  s :     0.803580
      pz      :     0.019711  p :     0.061957
      px      :     0.013181
      py      :     0.029064
 45 C s       :     2.782079  s :     2.782079
      pz      :     1.015782  p :     3.025135
      px      :     1.012896
      py      :     0.996457
      dz2     :     0.103256  d :     0.414495
      dxz     :     0.033500
      dyz     :     0.076389
      dx2y2   :     0.118177
      dxy     :     0.083173
      f0      :     0.005265  f :     0.046045
      f+1     :     0.004866
      f-1     :     0.006208
      f+2     :     0.006153
      f-2     :     0.007877
      f+3     :     0.007780
      f-3     :     0.007897
 46 C s       :     2.798131  s :     2.798131
      pz      :     1.021612  p :     3.029326
      px      :     1.001259
      py      :     1.006454
      dz2     :     0.065918  d :     0.389349
      dxz     :     0.069803
      dyz     :     0.083544
      dx2y2   :     0.069419
      dxy     :     0.100665
      f0      :     0.004520  f :     0.042392
      f+1     :     0.006104
      f-1     :     0.005341
      f+2     :     0.004494
      f-2     :     0.006970
      f+3     :     0.006487
      f-3     :     0.008477
 47 C s       :     2.796653  s :     2.796653
      pz      :     1.027293  p :     3.034401
      px      :     1.006629
      py      :     1.000479
      dz2     :     0.084715  d :     0.384400
      dxz     :     0.054360
      dyz     :     0.072293
      dx2y2   :     0.081184
      dxy     :     0.091847
      f0      :     0.005102  f :     0.041703
      f+1     :     0.004878
      f-1     :     0.004748
      f+2     :     0.007371
      f-2     :     0.005127
      f+3     :     0.006680
      f-3     :     0.007797
 48 C s       :     2.783371  s :     2.783371
      pz      :     1.037407  p :     3.024950
      px      :     1.000604
      py      :     0.986939
      dz2     :     0.049520  d :     0.404678
      dxz     :     0.090802
      dyz     :     0.069795
      dx2y2   :     0.102190
      dxy     :     0.092370
      f0      :     0.004939  f :     0.042936
      f+1     :     0.004015
      f-1     :     0.004812
      f+2     :     0.006563
      f-2     :     0.005153
      f+3     :     0.010185
      f-3     :     0.007267
 49 C s       :     2.774781  s :     2.774781
      pz      :     1.026384  p :     3.026753
      px      :     1.003682
      py      :     0.996687
      dz2     :     0.076880  d :     0.423340
      dxz     :     0.086707
      dyz     :     0.075555
      dx2y2   :     0.105878
      dxy     :     0.078320
      f0      :     0.004908  f :     0.046705
      f+1     :     0.007745
      f-1     :     0.004935
      f+2     :     0.006895
      f-2     :     0.005046
      f+3     :     0.007720
      f-3     :     0.009457
 50 H s       :     0.795268  s :     0.795268
      pz      :     0.032447  p :     0.060720
      px      :     0.013935
      py      :     0.014338
 51 H s       :     0.804315  s :     0.804315
      pz      :     0.016343  p :     0.069411
      px      :     0.037619
      py      :     0.015449
 52 H s       :     0.799158  s :     0.799158
      pz      :     0.018957  p :     0.064700
      px      :     0.025294
      py      :     0.020449
 53 H s       :     0.805116  s :     0.805116
      pz      :     0.031890  p :     0.063827
      px      :     0.014049
      py      :     0.017888
 54 H s       :     0.804587  s :     0.804587
      pz      :     0.035616  p :     0.068028
      px      :     0.015423
      py      :     0.016989
 55 H s       :     0.806498  s :     0.806498
      pz      :     0.015886  p :     0.062690
      px      :     0.028259
      py      :     0.018545
 56 H s       :     0.805785  s :     0.805785
      pz      :     0.034225  p :     0.071455
      px      :     0.018468
      py      :     0.018762
 57 H s       :     0.805578  s :     0.805578
      pz      :     0.023781  p :     0.065323
      px      :     0.026014
      py      :     0.015528
 58 H s       :     0.804013  s :     0.804013
      pz      :     0.033853  p :     0.071155
      px      :     0.020142
      py      :     0.017160
 59 H s       :     0.801747  s :     0.801747
      pz      :     0.018011  p :     0.061518
      px      :     0.013324
      py      :     0.030183
 60 C s       :     2.816123  s :     2.816123
      pz      :     0.999788  p :     3.024199
      px      :     1.003143
      py      :     1.021269
      dz2     :     0.060751  d :     0.379047
      dxz     :     0.089166
      dyz     :     0.090572
      dx2y2   :     0.066139
      dxy     :     0.072420
      f0      :     0.008657  f :     0.040183
      f+1     :     0.006749
      f-1     :     0.003648
      f+2     :     0.004973
      f-2     :     0.005207
      f+3     :     0.007160
      f-3     :     0.003788
 61 C s       :     2.784517  s :     2.784517
      pz      :     0.990343  p :     3.028965
      px      :     1.012344
      py      :     1.026278
      dz2     :     0.111854  d :     0.411565
      dxz     :     0.091125
      dyz     :     0.062578
      dx2y2   :     0.041336
      dxy     :     0.104673
      f0      :     0.007041  f :     0.045234
      f+1     :     0.009944
      f-1     :     0.005809
      f+2     :     0.007652
      f-2     :     0.005983
      f+3     :     0.005983
      f-3     :     0.002822
 62 C s       :     2.778994  s :     2.778994
      pz      :     0.998621  p :     3.016635
      px      :     1.012387
      py      :     1.005627
      dz2     :     0.086167  d :     0.436076
      dxz     :     0.096767
      dyz     :     0.078908
      dx2y2   :     0.100494
      dxy     :     0.073740
      f0      :     0.005362  f :     0.049999
      f+1     :     0.011191
      f-1     :     0.004917
      f+2     :     0.006422
      f-2     :     0.008356
      f+3     :     0.005081
      f-3     :     0.008670
 63 C s       :     2.770248  s :     2.770248
      pz      :     1.003631  p :     3.026814
      px      :     1.001009
      py      :     1.022175
      dz2     :     0.090685  d :     0.430386
      dxz     :     0.099885
      dyz     :     0.081810
      dx2y2   :     0.052132
      dxy     :     0.105874
      f0      :     0.006888  f :     0.047802
      f+1     :     0.010249
      f-1     :     0.004697
      f+2     :     0.008444
      f-2     :     0.006330
      f+3     :     0.006818
      f-3     :     0.004376
 64 C s       :     2.791652  s :     2.791652
      pz      :     1.005092  p :     3.021664
      px      :     1.000935
      py      :     1.015637
      dz2     :     0.088865  d :     0.404549
      dxz     :     0.110308
      dyz     :     0.054126
      dx2y2   :     0.098211
      dxy     :     0.053039
      f0      :     0.007028  f :     0.043862
      f+1     :     0.007339
      f-1     :     0.006996
      f+2     :     0.005382
      f-2     :     0.005760
      f+3     :     0.005328
      f-3     :     0.006029
 65 H s       :     0.802874  s :     0.802874
      pz      :     0.020665  p :     0.066225
      px      :     0.015663
      py      :     0.029896
 66 H s       :     0.802112  s :     0.802112
      pz      :     0.016912  p :     0.060545
      px      :     0.019720
      py      :     0.023913
 67 H s       :     0.798502  s :     0.798502
      pz      :     0.017181  p :     0.067994
      px      :     0.019411
      py      :     0.031402
 68 H s       :     0.804105  s :     0.804105
      pz      :     0.014867  p :     0.065899
      px      :     0.023792
      py      :     0.027241
 69 H s       :     0.797364  s :     0.797364
      pz      :     0.026196  p :     0.059464
      px      :     0.013346
      py      :     0.019922
 70 H s       :     0.800777  s :     0.800777
      pz      :     0.013535  p :     0.056885
      px      :     0.011356
      py      :     0.031994
 71 H s       :     0.797615  s :     0.797615
      pz      :     0.021526  p :     0.064660
      px      :     0.018075
      py      :     0.025059
 72 H s       :     0.800592  s :     0.800592
      pz      :     0.014554  p :     0.066604
      px      :     0.024987
      py      :     0.027064
 73 H s       :     0.802152  s :     0.802152
      pz      :     0.013344  p :     0.061654
      px      :     0.014114
      py      :     0.034196
 74 H s       :     0.804559  s :     0.804559
      pz      :     0.028130  p :     0.066257
      px      :     0.023869
      py      :     0.014257
 75 C s       :     2.796078  s :     2.796078
      pz      :     1.020129  p :     3.031569
      px      :     1.006291
      py      :     1.005149
      dz2     :     0.094721  d :     0.379640
      dxz     :     0.043491
      dyz     :     0.066908
      dx2y2   :     0.083758
      dxy     :     0.090761
      f0      :     0.004541  f :     0.041451
      f+1     :     0.005014
      f-1     :     0.004894
      f+2     :     0.008350
      f-2     :     0.005643
      f+3     :     0.006073
      f-3     :     0.006936
 76 C s       :     2.794249  s :     2.794249
      pz      :     1.011784  p :     3.035526
      px      :     1.014968
      py      :     1.008774
      dz2     :     0.067263  d :     0.393790
      dxz     :     0.062224
      dyz     :     0.104870
      dx2y2   :     0.088354
      dxy     :     0.071079
      f0      :     0.005517  f :     0.042082
      f+1     :     0.004421
      f-1     :     0.007779
      f+2     :     0.006461
      f-2     :     0.005120
      f+3     :     0.007133
      f-3     :     0.005652
 77 C s       :     2.812358  s :     2.812358
      pz      :     1.009421  p :     3.024062
      px      :     1.008889
      py      :     1.005752
      dz2     :     0.077371  d :     0.374938
      dxz     :     0.085117
      dyz     :     0.054017
      dx2y2   :     0.072160
      dxy     :     0.086272
      f0      :     0.004558  f :     0.040757
      f+1     :     0.006546
      f-1     :     0.004848
      f+2     :     0.006008
      f-2     :     0.006426
      f+3     :     0.006518
      f-3     :     0.005853
 78 C s       :     2.778292  s :     2.778292
      pz      :     1.012137  p :     3.028951
      px      :     1.017447
      py      :     0.999366
      dz2     :     0.089882  d :     0.421131
      dxz     :     0.048393
      dyz     :     0.083418
      dx2y2   :     0.110782
      dxy     :     0.088657
      f0      :     0.005570  f :     0.045901
      f+1     :     0.003228
      f-1     :     0.007390
      f+2     :     0.006288
      f-2     :     0.007547
      f+3     :     0.007863
      f-3     :     0.008016
 79 C s       :     2.778026  s :     2.778026
      pz      :     1.018699  p :     3.036589
      px      :     1.013907
      py      :     1.003983
      dz2     :     0.056893  d :     0.392602
      dxz     :     0.077443
      dyz     :     0.099080
      dx2y2   :     0.058359
      dxy     :     0.100827
      f0      :     0.005530  f :     0.043344
      f+1     :     0.005495
      f-1     :     0.007039
      f+2     :     0.005064
      f-2     :     0.006722
      f+3     :     0.006448
      f-3     :     0.007046
 80 H s       :     0.804818  s :     0.804818
      pz      :     0.014393  p :     0.064979
      px      :     0.032812
      py      :     0.017774
 81 H s       :     0.804373  s :     0.804373
      pz      :     0.036021  p :     0.066493
      px      :     0.016013
      py      :     0.014459
 82 H s       :     0.808791  s :     0.808791
      pz      :     0.028060  p :     0.067525
      px      :     0.015980
      py      :     0.023486
 83 H s       :     0.804995  s :     0.804995
      pz      :     0.018617  p :     0.067040
      px      :     0.032748
      py      :     0.015675
 84 H s       :     0.798066  s :     0.798066
      pz      :     0.013426  p :     0.059017
      px      :     0.017179
      py      :     0.028412
 85 H s       :     0.802810  s :     0.802810
      pz      :     0.029170  p :     0.061860
      px      :     0.020077
      py      :     0.012613
 86 H s       :     0.804929  s :     0.804929
      pz      :     0.018674  p :     0.069815
      px      :     0.035809
      py      :     0.015332
 87 H s       :     0.801623  s :     0.801623
      pz      :     0.033109  p :     0.062316
      px      :     0.013717
      py      :     0.015491
 88 H s       :     0.807178  s :     0.807178
      pz      :     0.020510  p :     0.071679
      px      :     0.025847
      py      :     0.025323
 89 H s       :     0.803616  s :     0.803616
      pz      :     0.028816  p :     0.073377
      px      :     0.020827
      py      :     0.023735


                      *****************************
                      * 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      6.2368     6.0000    -0.2368     3.9797     3.6584     0.3213
  1 C      6.2180     6.0000    -0.2180     3.9767     3.6530     0.3237
  2 C      6.2462     6.0000    -0.2462     4.0207     3.7003     0.3204
  3 C      6.2363     6.0000    -0.2363     3.9602     3.6432     0.3170
  4 C      6.2183     6.0000    -0.2183     3.9776     3.6590     0.3186
  5 H      0.8808     1.0000     0.1192     0.9751     0.9252     0.0499
  6 H      0.8987     1.0000     0.1013     0.9807     0.9277     0.0530
  7 H      0.8874     1.0000     0.1126     0.9769     0.9252     0.0517
  8 H      0.8821     1.0000     0.1179     0.9749     0.9238     0.0511
  9 H      0.8751     1.0000     0.1249     0.9756     0.9240     0.0516
 10 H      0.8873     1.0000     0.1127     0.9805     0.9306     0.0499
 11 H      0.8783     1.0000     0.1217     0.9691     0.9203     0.0488
 12 H      0.8865     1.0000     0.1135     0.9813     0.9312     0.0501
 13 H      0.8786     1.0000     0.1214     0.9714     0.9209     0.0505
 14 H      0.8866     1.0000     0.1134     0.9742     0.9238     0.0504
 15 C      6.2319     6.0000    -0.2319     3.9837     3.6599     0.3238
 16 C      6.2010     6.0000    -0.2010     3.9898     3.6710     0.3188
 17 C      6.2027     6.0000    -0.2027     3.9777     3.6615     0.3162
 18 C      6.2134     6.0000    -0.2134     4.0129     3.7000     0.3129
 19 C      6.1772     6.0000    -0.1772     3.9932     3.6746     0.3185
 20 H      0.8896     1.0000     0.1104     0.9736     0.9213     0.0524
 21 H      0.9010     1.0000     0.0990     0.9740     0.9200     0.0540
 22 H      0.9433     1.0000     0.0567     1.0104     0.9543     0.0561
 23 H      0.8850     1.0000     0.1150     0.9800     0.9314     0.0486
 24 H      0.8899     1.0000     0.1101     0.9806     0.9288     0.0517
 25 H      0.8934     1.0000     0.1066     0.9791     0.9305     0.0486
 26 H      0.8958     1.0000     0.1042     0.9797     0.9293     0.0504
 27 H      0.8856     1.0000     0.1144     0.9787     0.9279     0.0508
 28 H      0.9084     1.0000     0.0916     1.0000     0.9459     0.0541
 29 H      0.8930     1.0000     0.1070     0.9816     0.9301     0.0514
 30 C      6.2483     6.0000    -0.2483     3.9741     3.6541     0.3199
 31 C      6.2104     6.0000    -0.2104     3.9800     3.6661     0.3139
 32 C      6.2171     6.0000    -0.2171     4.0044     3.6803     0.3241
 33 C      6.2122     6.0000    -0.2122     3.9989     3.6755     0.3234
 34 C      6.1903     6.0000    -0.1903     3.9832     3.6712     0.3120
 35 H      0.8938     1.0000     0.1062     0.9780     0.9273     0.0507
 36 H      0.8856     1.0000     0.1144     0.9746     0.9244     0.0502
 37 H      0.8878     1.0000     0.1122     0.9810     0.9307     0.0503
 38 H      0.9031     1.0000     0.0969     1.0094     0.9588     0.0506
 39 H      0.8863     1.0000     0.1137     0.9733     0.9232     0.0501
 40 H      0.9042     1.0000     0.0958     0.9986     0.9457     0.0529
 41 H      0.8887     1.0000     0.1113     0.9748     0.9246     0.0501
 42 H      0.8854     1.0000     0.1146     0.9802     0.9294     0.0508
 43 H      0.8900     1.0000     0.1100     0.9793     0.9307     0.0486
 44 H      0.9020     1.0000     0.0980     0.9812     0.9269     0.0543
 45 C      6.1968     6.0000    -0.1968     3.9872     3.6700     0.3172
 46 C      6.2326     6.0000    -0.2326     3.9905     3.6654     0.3251
 47 C      6.2564     6.0000    -0.2564     4.0055     3.6816     0.3239
 48 C      6.2057     6.0000    -0.2057     3.9824     3.6656     0.3169
 49 C      6.2193     6.0000    -0.2193     4.0030     3.6901     0.3129
 50 H      0.9044     1.0000     0.0956     0.9774     0.9232     0.0542
 51 H      0.8762     1.0000     0.1238     0.9730     0.9246     0.0484
 52 H      0.8998     1.0000     0.1002     0.9854     0.9316     0.0538
 53 H      0.8815     1.0000     0.1185     0.9768     0.9259     0.0508
 54 H      0.8817     1.0000     0.1183     0.9756     0.9257     0.0499
 55 H      0.8819     1.0000     0.1181     0.9785     0.9269     0.0515
 56 H      0.8920     1.0000     0.1080     0.9796     0.9302     0.0494
 57 H      0.8899     1.0000     0.1101     0.9761     0.9250     0.0511
 58 H      0.8956     1.0000     0.1044     0.9776     0.9282     0.0494
 59 H      0.8858     1.0000     0.1142     0.9757     0.9239     0.0518
 60 C      6.2508     6.0000    -0.2508     3.9587     3.6202     0.3385
 61 C      6.2262     6.0000    -0.2262     3.9881     3.6685     0.3196
 62 C      6.2139     6.0000    -0.2139     3.9946     3.6786     0.3159
 63 C      6.2212     6.0000    -0.2212     4.0003     3.6876     0.3126
 64 C      6.2237     6.0000    -0.2237     4.0100     3.6895     0.3205
 65 H      0.8930     1.0000     0.1070     0.9798     0.9283     0.0515
 66 H      0.8732     1.0000     0.1268     0.9685     0.9159     0.0525
 67 H      0.8878     1.0000     0.1122     0.9782     0.9283     0.0500
 68 H      0.8810     1.0000     0.1190     0.9784     0.9285     0.0499
 69 H      0.8924     1.0000     0.1076     0.9735     0.9203     0.0532
 70 H      0.8848     1.0000     0.1152     0.9762     0.9228     0.0533
 71 H      0.8919     1.0000     0.1081     0.9750     0.9237     0.0513
 72 H      0.8815     1.0000     0.1185     0.9768     0.9269     0.0499
 73 H      0.8926     1.0000     0.1074     0.9770     0.9246     0.0524
 74 H      0.8760     1.0000     0.1240     0.9796     0.9300     0.0497
 75 C      6.1936     6.0000    -0.1936     3.9790     3.6569     0.3221
 76 C      6.2633     6.0000    -0.2633     3.9736     3.6462     0.3274
 77 C      6.2050     6.0000    -0.2050     3.9672     3.6376     0.3296
 78 C      6.2091     6.0000    -0.2091     3.9673     3.6483     0.3191
 79 C      6.2405     6.0000    -0.2405     3.9905     3.6737     0.3168
 80 H      0.8817     1.0000     0.1183     0.9755     0.9250     0.0506
 81 H      0.8815     1.0000     0.1185     0.9751     0.9257     0.0494
 82 H      0.8873     1.0000     0.1127     0.9773     0.9267     0.0507
 83 H      0.8896     1.0000     0.1104     0.9836     0.9313     0.0523
 84 H      0.8865     1.0000     0.1135     0.9834     0.9293     0.0542
 85 H      0.9073     1.0000     0.0927     1.0021     0.9476     0.0544
 86 H      0.8829     1.0000     0.1171     0.9744     0.9255     0.0489
 87 H      0.8932     1.0000     0.1068     0.9749     0.9219     0.0530
 88 H      0.8808     1.0000     0.1192     0.9801     0.9320     0.0481
 89 H      0.8947     1.0000     0.1053     0.9802     0.9297     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9066 B(  0-C ,  4-C ) :   0.9166 B(  0-C ,  5-H ) :   0.9405 
B(  0-C ,  6-H ) :   0.9442 B(  1-C ,  2-C ) :   0.9246 B(  1-C ,  7-H ) :   0.9361 
B(  1-C ,  8-H ) :   0.9366 B(  2-C ,  3-C ) :   0.9027 B(  2-C ,  9-H ) :   0.9342 
B(  2-C , 10-H ) :   0.9406 B(  3-C ,  4-C ) :   0.8995 B(  3-C , 11-H ) :   0.9507 
B(  3-C , 12-H ) :   0.9358 B(  4-C , 13-H ) :   0.9399 B(  4-C , 14-H ) :   0.9369 
B( 15-C , 16-C ) :   0.9209 B( 15-C , 19-C ) :   0.8967 B( 15-C , 20-H ) :   0.9379 
B( 15-C , 21-H ) :   0.9360 B( 16-C , 17-C ) :   0.9093 B( 16-C , 22-H ) :   0.9359 
B( 16-C , 23-H ) :   0.9354 B( 17-C , 18-C ) :   0.9152 B( 17-C , 24-H ) :   0.9399 
B( 17-C , 25-H ) :   0.9396 B( 18-C , 19-C ) :   0.9390 B( 18-C , 26-H ) :   0.9447 
B( 18-C , 27-H ) :   0.9340 B( 19-C , 28-H ) :   0.9402 B( 19-C , 29-H ) :   0.9331 
B( 30-C , 31-C ) :   0.8964 B( 30-C , 34-C ) :   0.9246 B( 30-C , 35-H ) :   0.9479 
B( 30-C , 36-H ) :   0.9294 B( 31-C , 32-C ) :   0.9196 B( 31-C , 37-H ) :   0.9368 
B( 31-C , 38-H ) :   0.9573 B( 32-C , 33-C ) :   0.9184 B( 32-C , 39-H ) :   0.9399 
B( 32-C , 40-H ) :   0.9335 B( 33-C , 34-C ) :   0.9200 B( 33-C , 41-H ) :   0.9341 
B( 33-C , 42-H ) :   0.9400 B( 34-C , 43-H ) :   0.9400 B( 34-C , 44-H ) :   0.9357 
B( 45-C , 46-C ) :   0.9136 B( 45-C , 49-C ) :   0.9288 B( 45-C , 50-H ) :   0.9353 
B( 45-C , 51-H ) :   0.9347 B( 46-C , 47-C ) :   0.9173 B( 46-C , 52-H ) :   0.9362 
B( 46-C , 53-H ) :   0.9337 B( 47-C , 48-C ) :   0.9135 B( 47-C , 54-H ) :   0.9406 
B( 47-C , 55-H ) :   0.9316 B( 48-C , 49-C ) :   0.9202 B( 48-C , 56-H ) :   0.9462 
B( 48-C , 57-H ) :   0.9344 B( 49-C , 58-H ) :   0.9424 B( 49-C , 59-H ) :   0.9288 
B( 60-C , 61-C ) :   0.9006 B( 60-C , 64-C ) :   0.9107 B( 60-C , 65-H ) :   0.9247 
B( 60-C , 66-H ) :   0.9249 B( 61-C , 62-C ) :   0.9263 B( 61-C , 67-H ) :   0.9416 
B( 61-C , 68-H ) :   0.9301 B( 62-C , 63-C ) :   0.9246 B( 62-C , 69-H ) :   0.9417 
B( 62-C , 70-H ) :   0.9248 B( 63-C , 64-C ) :   0.9310 B( 63-C , 71-H ) :   0.9403 
B( 63-C , 72-H ) :   0.9322 B( 64-C , 73-H ) :   0.9372 B( 64-C , 74-H ) :   0.9323 
B( 75-C , 76-C ) :   0.9108 B( 75-C , 79-C ) :   0.9071 B( 75-C , 80-H ) :   0.9370 
B( 75-C , 81-H ) :   0.9328 B( 76-C , 77-C ) :   0.8941 B( 76-C , 82-H ) :   0.9381 
B( 76-C , 83-H ) :   0.9452 B( 77-C , 78-C ) :   0.9183 B( 77-C , 84-H ) :   0.9193 
B( 77-C , 85-H ) :   0.9451 B( 78-C , 79-C ) :   0.9016 B( 78-C , 86-H ) :   0.9347 
B( 78-C , 87-H ) :   0.9437 B( 79-C , 88-H ) :   0.9403 B( 79-C , 89-H ) :   0.9495 



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

Total time                : 1812.847 sec
Integral trafo            :   19.192 sec (  1.1%)
FC preparation            :   42.381 sec (  2.3%)
I/O of integrals          :    0.642 sec (  0.0%)
K(i,j) Operators          :  102.808 sec (  5.7%)
T(i,j) pair energies      :    9.704 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.913 sec (  0.1%)
Gamma(ia|P)               :   94.007 sec (  5.2%)
Gamma-Trafo               :    6.752 sec (  0.4%)
D(virtual)                :    2.805 sec (  0.2%)
D(internal)               :  248.025 sec ( 13.7%)
W(virtual)                :    5.600 sec (  0.3%)
W(internal)               :  515.404 sec ( 28.4%)
L(virtual)                :   96.878 sec (  5.3%)
L(internal)               :    3.404 sec (  0.2%)
G(D)                      :   23.801 sec (  1.3%)
G(Z)                      :   24.833 sec (  1.4%)
Z-Vector Solution         :   61.382 sec (  3.4%)
3-Index Derivative        :  133.167 sec (  7.3%)
2-Index Derivative        :    1.212 sec (  0.1%)
Separable Gradient (RIJ)  :   25.932 sec (  1.4%)
Separable Gradient (COSX) :  186.834 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.297936867 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01288023  -0.01147483  -0.02022813
  1:  -0.01759632   0.02156224  -0.00997862
  2:   0.00912995   0.02775135  -0.02552202
  3:  -0.01054186   0.00489453   0.00845014
  4:   0.01972009   0.02347932   0.00650932
  5:   0.00463501  -0.00155843   0.00867705
  6:  -0.00078413  -0.00420237  -0.00475632
  7:  -0.00061161  -0.00295267   0.00437574
  8:   0.00743026  -0.02015469   0.00717159
  9:   0.00434784   0.01280788   0.01165243
 10:   0.01368163  -0.01490830   0.00828205
 11:  -0.02883595  -0.02590404  -0.00809671
 12:   0.00536024   0.00590382   0.00590943
 13:   0.00347162  -0.01038789  -0.00430508
 14:   0.00333144  -0.00083523   0.01123330
 15:   0.00287677  -0.01861964   0.00932336
 16:  -0.00838551   0.03180481   0.02156345
 17:   0.00202106  -0.02272107   0.02368399
 18:  -0.01051174   0.00894128  -0.01100429
 19:   0.01558352  -0.00899202  -0.00527406
 20:  -0.00029593   0.01060642   0.01326507
 21:   0.00803444  -0.00425789  -0.00745971
 22:  -0.00394989  -0.01427990  -0.00818287
 23:   0.02139080  -0.00544942  -0.00956848
 24:   0.00030283  -0.01125590  -0.01067879
 25:   0.00931833   0.00381513  -0.02344692
 26:  -0.01980017   0.00619093   0.01645839
 27:  -0.00820662  -0.00548681   0.00349727
 28:   0.00420545   0.01815876  -0.02000190
 29:  -0.00950991   0.01332896   0.00356067
 30:   0.00974870  -0.00025833   0.00326346
 31:  -0.02206377  -0.03089215  -0.01365918
 32:   0.02130852  -0.02877647  -0.03098553
 33:   0.00900223   0.01230771   0.01674740
 34:  -0.00428893   0.02108145  -0.00174938
 35:   0.01270546   0.02633015  -0.00627754
 36:  -0.01244781  -0.01992106   0.00062483
 37:   0.00115474  -0.00008857   0.00088136
 38:  -0.00344972   0.03168405   0.01164761
 39:  -0.00456164  -0.00673971   0.00270363
 40:  -0.00154049   0.02014767   0.00359574
 41:  -0.00335471  -0.00159386   0.00633911
 42:  -0.01347667  -0.00102137   0.00684818
 43:   0.01243383  -0.02847747  -0.01704372
 44:  -0.00094683   0.00005138   0.01872033
 45:   0.03704302  -0.01128387   0.03971268
 46:  -0.02372232  -0.00734541  -0.02238943
 47:  -0.00774645  -0.01450401   0.02466308
 48:   0.00417991   0.01471255   0.01355612
 49:   0.03681422  -0.00447471   0.01099450
 50:  -0.01347645  -0.00352306  -0.01393390
 51:  -0.01526927   0.01535991   0.00127471
 52:   0.01390666   0.01056402   0.00523154
 53:  -0.00138287  -0.00169307  -0.01195859
 54:  -0.00462852   0.00364581  -0.00528884
 55:  -0.00955134  -0.01069780  -0.00390739
 56:   0.00813133  -0.00715639  -0.02220193
 57:  -0.00746118  -0.00028873   0.00648198
 58:  -0.01682474   0.00130335  -0.02126811
 59:  -0.00003870   0.01539821  -0.00108117
 60:  -0.00933295  -0.02577168   0.02307316
 61:  -0.00189075  -0.00689058  -0.04962101
 62:   0.01831828   0.01580417   0.03645516
 63:  -0.02564378  -0.00956061   0.00692466
 64:   0.03024215  -0.00086752  -0.00015948
 65:   0.01249506  -0.00780373   0.00529116
 66:  -0.01047835   0.02824904   0.00292705
 67:   0.01190003  -0.00368494  -0.00103748
 68:   0.00266486  -0.00134303   0.00801427
 69:  -0.00241790   0.01752280  -0.01132242
 70:  -0.01329774  -0.02857291  -0.00985792
 71:  -0.00276125   0.00212442   0.00113897
 72:  -0.00360064   0.00387920  -0.01102666
 73:  -0.00335388   0.01374883  -0.00084284
 74:  -0.00453176   0.00214033   0.00462247
 75:   0.01738059   0.00366460  -0.02283367
 76:   0.00689177  -0.00540767  -0.02133651
 77:  -0.01407681  -0.00087315   0.02841293
 78:  -0.00319020  -0.00048808  -0.02777038
 79:  -0.03039516  -0.03869882   0.00746767
 80:   0.00762046   0.00351056   0.00518186
 81:  -0.00199480   0.00380861   0.00138594
 82:   0.00367762  -0.00144641   0.00350407
 83:  -0.00396619   0.00344953   0.00439397
 84:  -0.00984217   0.02966305  -0.01608392
 85:   0.01633432  -0.00100167   0.01480018
 86:   0.01549025  -0.01208207   0.00654104
 87:   0.00482679  -0.00612865   0.00928746
 88:   0.01430588   0.00625112   0.02175353
 89:  -0.02442972   0.01708087  -0.01602428

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.237548
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.297936866823
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.355219, 41.438824 30.981392)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24419      -0.25135      -0.21548
Nuclear contribution   :     -0.21690       0.27314       0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.02729       0.02179       0.00142
                        -----------------------------------------
Magnitude (a.u.)       :      0.03495
Magnitude (Debye)      :      0.08883



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004251     0.002168     0.001806 
Rotational constants in MHz :   127.446260    64.987169    54.128868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.009959     0.033298     0.003650 
x,y,z [Debye]:    -0.025313     0.084637     0.009278 

 

                         *** 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  = (36.355219, 41.438824 30.981392)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24450      -0.25079      -0.21517
Nuclear contribution   :     -0.21690       0.27314       0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.02760       0.02234       0.00173
                        -----------------------------------------
Magnitude (a.u.)       :      0.03555
Magnitude (Debye)      :      0.09036



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004251     0.002168     0.001806 
Rotational constants in MHz :   127.446260    64.987169    54.128868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.010034     0.033860     0.004074 
x,y,z [Debye]:    -0.025505     0.086066     0.010356 

 

                           *** 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  = (36.355219, 41.438824 30.981392)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24831      -0.24090      -0.21754
Nuclear contribution   :     -0.21690       0.27314       0.21690
                        -----------------------------------------
Total Dipole Moment    :      0.03141       0.03224      -0.00064
                        -----------------------------------------
Magnitude (a.u.)       :      0.04502
Magnitude (Debye)      :      0.11442



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004251     0.002168     0.001806 
Rotational constants in MHz :   127.446260    64.987169    54.128868 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006858     0.044222     0.004884 
x,y,z [Debye]:    -0.017431     0.112403     0.012414 

 

Timings for individual modules:

Sum of individual times         ...     2080.340 sec (=  34.672 min)
GTO integral calculation        ...        5.624 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      258.309 sec (=   4.305 min)  12.4 %
MP2 module                      ...     1816.407 sec (=  30.273 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 46 seconds 923 msec
