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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  15.02  21  23.92  #1
| 14>   C  15.88  19.71  23.97  #2
| 15>   C  15.83  19.03  22.64  #3
| 16>   C  14.99  19.84  21.71  #4
| 17>   C  14.77  21.22  22.39  #5
| 18>   H  15.69  21.77  24.44  #6
| 19>   H  14.08  20.85  24.48  #7
| 20>   H  15.35  19.08  24.68  #8
| 21>   H  16.97  19.89  24.2  #9
| 22>   H  15.34  18.04  22.84  #10
| 23>   H  16.78  18.83  22.19  #11
| 24>   H  13.99  19.49  21.6  #12
| 25>   H  15.61  20.05  20.85  #13
| 26>   H  13.74  21.7  22.26  #14
| 27>   H  15.54  21.92  21.92  #15
| 28>   C  19.64  18.04  21.67  #16
| 29>   C  20.04  19.34  22.4  #17
| 30>   C  19.84  19.02  23.9  #18
| 31>   C  19  17.77  24  #19
| 32>   C  19.09  17.06  22.71  #20
| 33>   H  20.56  17.71  21.25  #21
| 34>   H  18.92  18.2  20.9  #22
| 35>   H  19.41  20.17  22.14  #23
| 36>   H  21.04  19.61  22.23  #24
| 37>   H  19.29  19.79  24.34  #25
| 38>   H  20.81  19  24.37  #26
| 39>   H  17.97  17.95  24.35  #27
| 40>   H  19.55  17.06  24.61  #28
| 41>   H  18.13  16.86  22.37  #29
| 42>   H  19.65  16.13  22.82  #30
| 43>   C  19.17  25.18  21.33  #31
| 44>   C  17.8  25.42  22.04  #32
| 45>   C  17.24  24.13  22.41  #33
| 46>   C  18.09  23.06  21.79  #34
| 47>   C  19.17  23.68  21  #35
| 48>   H  19.95  25.28  22.04  #36
| 49>   H  19.37  25.8  20.45  #37
| 50>   H  17.16  25.86  21.28  #38
| 51>   H  17.91  26.15  22.88  #39
| 52>   H  16.17  24.02  22.16  #40
| 53>   H  17.26  24.09  23.53  #41
| 54>   H  17.53  22.43  21.11  #42
| 55>   H  18.42  22.33  22.59  #43
| 56>   H  19.04  23.59  19.91  #44
| 57>   H  20.2  23.3  21.21  #45
| 58>   C  15.13  21.97  27.11  #46
| 59>   C  14.61  20.59  27.42  #47
| 60>   C  14.25  20.4  28.93  #48
| 61>   C  14.45  21.88  29.55  #49
| 62>   C  15  22.76  28.45  #50
| 63>   H  14.61  22.4  26.24  #51
| 64>   H  16.2  21.88  26.97  #52
| 65>   H  15.25  19.81  27.07  #53
| 66>   H  13.73  20.53  26.78  #54
| 67>   H  14.81  19.61  29.33  #55
| 68>   H  13.2  20.07  29.08  #56
| 69>   H  15.16  21.88  30.39  #57
| 70>   H  13.54  22.3  30  #58
| 71>   H  16.02  23  28.74  #59
| 72>   H  14.44  23.67  28.28  #60
| 73>   C  12.44  26  22.94  #61
| 74>   C  10.95  25.78  22.59  #62
| 75>   C  10.69  24.26  22.87  #63
| 76>   C  12.07  23.57  22.75  #64
| 77>   C  13.15  24.65  22.66  #65
| 78>   H  12.69  26.22  24.01  #66
| 79>   H  12.81  26.89  22.4  #67
| 80>   H  10.82  25.94  21.5  #68
| 81>   H  10.24  26.38  23.21  #69
| 82>   H  9.89  23.9  22.32  #70
| 83>   H  10.52  24.18  23.92  #71
| 84>   H  12.02  22.96  21.83  #72
| 85>   H  12.26  22.83  23.55  #73
| 86>   H  13.68  24.55  21.68  #74
| 87>   H  13.87  24.55  23.5  #75
| 88>   C  11.94  17.38  24.03  #76
| 89>   C  10.76  17.11  23.15  #77
| 90>   C  9.99  18.44  22.91  #78
| 91>   C  11.05  19.56  23.16  #79
| 92>   C  12.26  18.87  23.91  #80
| 93>   H  12.73  16.77  23.74  #81
| 94>   H  11.81  17.15  25.08  #82
| 95>   H  10.08  16.4  23.64  #83
| 96>   H  11.22  16.64  22.25  #84
| 97>   H  9.17  18.65  23.57  #85
| 98>   H  9.77  18.51  21.86  #86
| 99>   H  10.63  20.33  23.72  #87
|100>   H  11.42  19.91  22.2  #88
|101>   H  12.38  19.34  24.92  #89
|102>   H  13.15  19.06  23.34  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.020000   21.000000   23.920000
  C     15.880000   19.710000   23.970000
  C     15.830000   19.030000   22.640000
  C     14.990000   19.840000   21.710000
  C     14.770000   21.220000   22.390000
  H     15.690000   21.770000   24.440000
  H     14.080000   20.850000   24.480000
  H     15.350000   19.080000   24.680000
  H     16.970000   19.890000   24.200000
  H     15.340000   18.040000   22.840000
  H     16.780000   18.830000   22.190000
  H     13.990000   19.490000   21.600000
  H     15.610000   20.050000   20.850000
  H     13.740000   21.700000   22.260000
  H     15.540000   21.920000   21.920000
  C     19.640000   18.040000   21.670000
  C     20.040000   19.340000   22.400000
  C     19.840000   19.020000   23.900000
  C     19.000000   17.770000   24.000000
  C     19.090000   17.060000   22.710000
  H     20.560000   17.710000   21.250000
  H     18.920000   18.200000   20.900000
  H     19.410000   20.170000   22.140000
  H     21.040000   19.610000   22.230000
  H     19.290000   19.790000   24.340000
  H     20.810000   19.000000   24.370000
  H     17.970000   17.950000   24.350000
  H     19.550000   17.060000   24.610000
  H     18.130000   16.860000   22.370000
  H     19.650000   16.130000   22.820000
  C     19.170000   25.180000   21.330000
  C     17.800000   25.420000   22.040000
  C     17.240000   24.130000   22.410000
  C     18.090000   23.060000   21.790000
  C     19.170000   23.680000   21.000000
  H     19.950000   25.280000   22.040000
  H     19.370000   25.800000   20.450000
  H     17.160000   25.860000   21.280000
  H     17.910000   26.150000   22.880000
  H     16.170000   24.020000   22.160000
  H     17.260000   24.090000   23.530000
  H     17.530000   22.430000   21.110000
  H     18.420000   22.330000   22.590000
  H     19.040000   23.590000   19.910000
  H     20.200000   23.300000   21.210000
  C     15.130000   21.970000   27.110000
  C     14.610000   20.590000   27.420000
  C     14.250000   20.400000   28.930000
  C     14.450000   21.880000   29.550000
  C     15.000000   22.760000   28.450000
  H     14.610000   22.400000   26.240000
  H     16.200000   21.880000   26.970000
  H     15.250000   19.810000   27.070000
  H     13.730000   20.530000   26.780000
  H     14.810000   19.610000   29.330000
  H     13.200000   20.070000   29.080000
  H     15.160000   21.880000   30.390000
  H     13.540000   22.300000   30.000000
  H     16.020000   23.000000   28.740000
  H     14.440000   23.670000   28.280000
  C     12.440000   26.000000   22.940000
  C     10.950000   25.780000   22.590000
  C     10.690000   24.260000   22.870000
  C     12.070000   23.570000   22.750000
  C     13.150000   24.650000   22.660000
  H     12.690000   26.220000   24.010000
  H     12.810000   26.890000   22.400000
  H     10.820000   25.940000   21.500000
  H     10.240000   26.380000   23.210000
  H      9.890000   23.900000   22.320000
  H     10.520000   24.180000   23.920000
  H     12.020000   22.960000   21.830000
  H     12.260000   22.830000   23.550000
  H     13.680000   24.550000   21.680000
  H     13.870000   24.550000   23.500000
  C     11.940000   17.380000   24.030000
  C     10.760000   17.110000   23.150000
  C      9.990000   18.440000   22.910000
  C     11.050000   19.560000   23.160000
  C     12.260000   18.870000   23.910000
  H     12.730000   16.770000   23.740000
  H     11.810000   17.150000   25.080000
  H     10.080000   16.400000   23.640000
  H     11.220000   16.640000   22.250000
  H      9.170000   18.650000   23.570000
  H      9.770000   18.510000   21.860000
  H     10.630000   20.330000   23.720000
  H     11.420000   19.910000   22.200000
  H     12.380000   19.340000   24.920000
  H     13.150000   19.060000   23.340000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   28.383687   39.684249   45.202249
   1 C     6.0000    0    12.011   30.008851   37.246502   45.296735
   2 C     6.0000    0    12.011   29.914365   35.961488   42.783400
   3 C     6.0000    0    12.011   28.326995   37.492166   41.025954
   4 C     6.0000    0    12.011   27.911255   40.099989   42.310968
   5 H     1.0000    0     1.008   29.649803   41.139338   46.184907
   6 H     1.0000    0     1.008   26.607344   39.400790   46.260496
   7 H     1.0000    0     1.008   29.007296   36.055975   46.638441
   8 H     1.0000    0     1.008   32.068652   37.586653   45.731372
   9 H     1.0000    0     1.008   28.988399   34.090659   43.161345
  10 H     1.0000    0     1.008   31.709605   35.583543   41.933023
  11 H     1.0000    0     1.008   26.437269   36.830762   40.818084
  12 H     1.0000    0     1.008   29.498625   37.889009   39.400790
  13 H     1.0000    0     1.008   25.964837   41.007057   42.065304
  14 H     1.0000    0     1.008   29.366344   41.422797   41.422797
  15 C     6.0000    0    12.011   37.114221   34.090659   40.950365
  16 C     6.0000    0    12.011   37.870112   36.547303   42.329865
  17 C     6.0000    0    12.011   37.492166   35.942591   45.164455
  18 C     6.0000    0    12.011   35.904797   33.580433   45.353427
  19 C     6.0000    0    12.011   36.074872   32.238728   42.915681
  20 H     1.0000    0     1.008   38.852769   33.467050   40.156680
  21 H     1.0000    0     1.008   35.753618   34.393016   39.495276
  22 H     1.0000    0     1.008   36.679584   38.115776   41.838537
  23 H     1.0000    0     1.008   39.759838   37.057529   42.008612
  24 H     1.0000    0     1.008   36.452817   37.397680   45.995934
  25 H     1.0000    0     1.008   39.325201   35.904797   46.052626
  26 H     1.0000    0     1.008   33.958379   33.920584   46.014831
  27 H     1.0000    0     1.008   36.944146   32.238728   46.506160
  28 H     1.0000    0     1.008   34.260735   31.860783   42.273174
  29 H     1.0000    0     1.008   37.133119   30.481283   43.123550
  30 C     6.0000    0    12.011   36.226050   47.583304   40.307858
  31 C     6.0000    0    12.011   33.637125   48.036838   41.649564
  32 C     6.0000    0    12.011   32.578879   45.599092   42.348763
  33 C     6.0000    0    12.011   34.185146   43.577085   41.177132
  34 C     6.0000    0    12.011   36.226050   44.748715   39.684249
  35 H     1.0000    0     1.008   37.700036   47.772277   41.649564
  36 H     1.0000    0     1.008   36.603995   48.754934   38.644899
  37 H     1.0000    0     1.008   32.427700   48.868318   40.213372
  38 H     1.0000    0     1.008   33.844995   49.416338   43.236934
  39 H     1.0000    0     1.008   30.556872   45.391222   41.876331
  40 H     1.0000    0     1.008   32.616673   45.523503   44.465256
  41 H     1.0000    0     1.008   33.126899   42.386557   39.892119
  42 H     1.0000    0     1.008   34.808755   42.197585   42.688913
  43 H     1.0000    0     1.008   35.980386   44.578639   37.624447
  44 H     1.0000    0     1.008   38.172468   44.030619   40.081091
  45 C     6.0000    0    12.011   28.591556   41.517283   51.230475
  46 C     6.0000    0    12.011   27.608899   38.909461   51.816291
  47 C     6.0000    0    12.011   26.928597   38.550413   54.669777
  48 C     6.0000    0    12.011   27.306543   41.347208   55.841407
  49 C     6.0000    0    12.011   28.345892   43.010167   53.762709
  50 H     1.0000    0     1.008   27.608899   42.329865   49.586414
  51 H     1.0000    0     1.008   30.613563   41.347208   50.965914
  52 H     1.0000    0     1.008   28.818324   37.435475   51.154886
  53 H     1.0000    0     1.008   25.945940   38.796078   50.606866
  54 H     1.0000    0     1.008   27.986844   37.057529   55.425668
  55 H     1.0000    0     1.008   24.944385   37.926804   54.953236
  56 H     1.0000    0     1.008   28.648248   41.347208   57.428777
  57 H     1.0000    0     1.008   25.586892   42.140893   56.691784
  58 H     1.0000    0     1.008   30.273413   43.463701   54.310729
  59 H     1.0000    0     1.008   27.287645   44.729818   53.441455
  60 C     6.0000    0    12.011   23.508193   49.132879   43.350318
  61 C     6.0000    0    12.011   20.692501   48.717140   42.688913
  62 C     6.0000    0    12.011   20.201172   45.844756   43.218037
  63 C     6.0000    0    12.011   22.808994   44.540845   42.991270
  64 C     6.0000    0    12.011   24.849899   46.581749   42.821194
  65 H     1.0000    0     1.008   23.980625   49.548619   45.372324
  66 H     1.0000    0     1.008   24.207392   50.814736   42.329865
  67 H     1.0000    0     1.008   20.446837   49.019496   40.629112
  68 H     1.0000    0     1.008   19.350796   49.850975   43.860544
  69 H     1.0000    0     1.008   18.689391   45.164455   42.178687
  70 H     1.0000    0     1.008   19.879919   45.693578   45.202249
  71 H     1.0000    0     1.008   22.714508   43.388112   41.252722
  72 H     1.0000    0     1.008   23.168042   43.142448   44.503050
  73 H     1.0000    0     1.008   25.851454   46.392777   40.969263
  74 H     1.0000    0     1.008   26.210501   46.392777   44.408564
  75 C     6.0000    0    12.011   22.563330   32.843440   45.410119
  76 C     6.0000    0    12.011   20.333453   32.333214   43.747160
  77 C     6.0000    0    12.011   18.878364   34.846550   43.293626
  78 C     6.0000    0    12.011   20.881474   36.963043   43.766057
  79 C     6.0000    0    12.011   23.168042   35.659132   45.183352
  80 H     1.0000    0     1.008   24.056214   31.690707   44.862098
  81 H     1.0000    0     1.008   22.317666   32.408803   47.394331
  82 H     1.0000    0     1.008   19.048439   30.991509   44.673126
  83 H     1.0000    0     1.008   21.202727   31.445043   42.046406
  84 H     1.0000    0     1.008   17.328789   35.243392   44.540845
  85 H     1.0000    0     1.008   18.462624   34.978831   41.309413
  86 H     1.0000    0     1.008   20.087789   38.418132   44.824304
  87 H     1.0000    0     1.008   21.580672   37.624447   41.951920
  88 H     1.0000    0     1.008   23.394810   36.547303   47.091975
  89 H     1.0000    0     1.008   24.849899   36.018180   44.106208

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.551193089206     0.00000000     0.00000000
 C      2   1   0     1.494590244850   109.33760805     0.00000000
 C      3   2   1     1.492179613854   109.05486364     1.08739927
 C      4   3   2     1.554091374405   106.79845255    12.62490272
 H      1   2   3     1.145512985522   102.71496296   224.50357944
 H      1   2   3     1.104400289750   110.03460794   106.21282676
 H      2   1   3     1.087152243248   103.45533900   245.65833556
 H      2   1   3     1.128450264744   114.16959336   119.34177406
 H      3   2   1     1.122586299578   104.90992721   243.14183867
 H      3   2   1     1.070046727952   115.44014298   125.25579561
 H      4   3   2     1.065176041788   114.48702568   260.80310461
 H      4   3   2     1.080786750474   106.16904561   124.14751766
 H      5   4   3     1.143765710275   116.76958879   217.79423419
 H      5   4   3     1.141840619351   105.59313287    98.23143464
 C     11   3   2     3.012324683695   164.69426845    43.41262631
 C     16  11   3     1.543664471315    86.76261928   285.79946111
 C     17  16  11     1.546738504079   104.52928361    76.73584879
 C     18  17  16     1.509337603056   107.91187527   344.47410227
 C     19  18  17     1.475228795814   107.86036568    20.07263321
 H     16  11   3     1.063813893498   166.06934920   151.11023072
 H     16  11   3     1.066255128944    56.23368727   165.27940401
 H     17  16  11     1.073964617667   112.60372293   319.04812829
 H     17  16  11     1.049666613740   112.76148227   195.57230981
 H     18  17  16     1.043551627856   108.92868321   228.82565186
 H     18  17  16     1.078053801997   108.07676462   112.07569354
 H     19  18  17     1.102633211907   113.93558369   251.90897192
 H     19  18  17     1.085679510721   107.27087358   125.16934482
 H     20  19  18     1.037882459626   108.83061685   232.07754533
 H     20  19  18     1.091146186356   110.69296009   110.96239593
 C     15   5   4     4.914529479004   162.58552970   232.50723854
 C     31  15   5     1.561601741802    53.08457301   297.75522587
 C     32  31  15     1.454166427889   108.49349331    19.90793449
 C     33  32  31     1.500599880048   108.01621303   351.73058498
 C     34  33  32     1.474754216810   109.65608314   358.63762576
 H     31  15   5     1.059481005021   121.73166134    28.66423108
 H     31  15   5     1.094897255454   127.37545413   201.06299675
 H     32  31  15     1.086646216576   105.12614874   264.47832955
 H     32  31  15     1.118302284716   110.82672878   147.32770912
 H     33  32  31     1.104309739158   113.82210170   225.90495525
 H     33  32  31     1.120892501536   106.20199398   112.23791431
 H     34  33  32     1.083005078474   112.41528064   240.15670833
 H     34  33  32     1.132166065558   109.44584635   126.75283330
 H     35  34  33     1.101408189546   114.16362996   252.20373710
 H     35  34  33     1.117765628385   115.54748256   129.60846251
 C      6   1   2     2.735415873318   111.86964980   266.14552493
 C     46   6   1     1.506950563224   101.79913897    28.25660216
 C     47  46   6     1.563905367981   112.91163028   177.96894640
 C     48  47  46     1.617034322456   103.32863325     5.80016732
 C     49  48  47     1.512249979335   107.37882518   355.35705030
 H     46   6   1     1.100999545867    49.75563767   280.72057462
 H     46   6   1     1.082866566111    70.45415364   132.24874744
 H     47  46   6     1.067941945988   113.24320412    50.12122417
 H     47  46   6     1.089770618066   102.02001399   298.34306092
 H     48  47  46     1.047711792431   109.70601600   238.48151300
 H     48  47  46     1.110810514894   112.58575343   124.07443893
 H     49  48  47     1.099863627910   111.88037699   236.15586439
 H     49  48  47     1.098635517358   113.85955409   120.11165141
 H     50  49  48     1.087244222794   106.00004276   248.38002825
 H     50  49  48     1.081942697189   114.54974025   126.91898820
 C     40  33  32     4.294380048389   138.98566274   303.69737085
 C     61  40  33     1.546285872664   136.90725926   181.97589739
 C     62  61  40     1.567290655877   104.91575508    46.00057106
 C     63  62  61     1.547546445183   105.70173664   335.71746674
 C     64  63  62     1.530000000000   108.62005280     9.93904860
 H     61  40  33     1.120624825711    94.02392662   320.45773260
 H     61  40  33     1.104807675571    89.52780961    63.98079992
 H     62  61  40     1.109324118551   108.34921265   291.72932725
 H     62  61  40     1.117362966990   114.22364599   164.60135699
 H     63  62  61     1.035422619031   111.74453971   204.17231368
 H     63  62  61     1.066677083282   105.96404310    81.99605987
 H     64  63  62     1.104988687725   105.68494660   249.73748961
 H     64  63  62     1.106209745030   113.28765879   136.60023591
 H     65  64  63     1.118615215344   108.83707601   241.55524828
 H     65  64  63     1.110855526160   110.45625633   120.29405529
 C     10   3   2     3.662198793075   128.46721913    63.62121046
 C     76  10   3     1.496562728388   124.99226355    93.73402797
 C     77  76  10     1.555442059352   109.07386965   264.96468531
 C     78  77  76     1.562209973083   104.62168283    23.13685927
 C     76  10   3     1.528692251567    66.70236255   358.55433248
 H     76  10   3     1.039374812087    46.32649572   177.27501442
 H     76  10   3     1.082728036028   117.70203102   259.75133570
 H     77  76  10     1.098453458277   110.02416788   146.22552287
 H     77  76  10     1.114674840480   103.02964557    28.89222907
 H     78  77  76     1.073359212939   116.78224897   266.04138454
 H     78  77  76     1.075081392268   107.91908503   133.88330795
 H     79  78  77     1.040624812312   110.04451073   223.17200881
 H     79  78  77     1.086738238952   108.69611844   100.19478811
 H     80  76  10     1.120446339634   111.13195459   252.29976112
 H     80  76  10     1.073824939178   112.80661149    14.26882987

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.931330119430     0.00000000     0.00000000
 C      2   1   0     2.824366245196   109.33760805     0.00000000
 C      3   2   1     2.819810812803   109.05486364     1.08739927
 C      4   3   2     2.936807084715   106.79845255    12.62490272
 H      1   2   3     2.164705825487   102.71496296   224.50357944
 H      1   2   3     2.087014089851   110.03460794   106.21282676
 H      2   1   3     2.054420005618   103.45533900   245.65833556
 H      2   1   3     2.132461956116   114.16959336   119.34177406
 H      3   2   1     2.121380667894   104.90992721   243.14183867
 H      3   2   1     2.022095266327   115.44014298   125.25579561
 H      4   3   2     2.012891003394   114.48702568   260.80310461
 H      4   3   2     2.042390967566   106.16904561   124.14751766
 H      5   4   3     2.161403953789   116.76958879   217.79423419
 H      5   4   3     2.157766059161   105.59313287    98.23143464
 C     11   3   2     5.692468678635   164.69426845    43.41262631
 C     16  11   3     2.917103093450    86.76261928   285.79946111
 C     17  16  11     2.922912173500   104.52928361    76.73584879
 C     18  17  16     2.852234713406   107.91187527   344.47410227
 C     19  18  17     2.787778408964   107.86036568    20.07263321
 H     16  11   3     2.010316916172   166.06934920   151.11023072
 H     16  11   3     2.014930182594    56.23368727   165.27940401
 H     17  16  11     2.029499004912   112.60372293   319.04812829
 H     17  16  11     1.983582431889   112.76148227   195.57230981
 H     18  17  16     1.972026783255   108.92868321   228.82565186
 H     18  17  16     2.037226443407   108.07676462   112.07569354
 H     19  18  17     2.083674796670   113.93558369   251.90897192
 H     19  18  17     2.051636944473   107.27087358   125.16934482
 H     20  19  18     1.961313607894   108.83061685   232.07754533
 H     20  19  18     2.061967464286   110.69296009   110.96239593
 C     15   5   4     9.287114792400   162.58552970   232.50723854
 C     31  15   5     2.950999622261    53.08457301   297.75522587
 C     32  31  15     2.747976301853   108.49349331    19.90793449
 C     33  32  31     2.835722809886   108.01621303   351.73058498
 C     34  33  32     2.786881584617   109.65608314   358.63762576
 H     31  15   5     2.002128943581   121.73166134    28.66423108
 H     31  15   5     2.069055957589   127.37545413   201.06299675
 H     32  31  15     2.053463753791   105.12614874   264.47832955
 H     32  31  15     2.113285053051   110.82672878   147.32770912
 H     33  32  31     2.086842974031   113.82210170   225.90495525
 H     33  32  31     2.118179853469   106.20199398   112.23791431
 H     34  33  32     2.046582999961   112.41528064   240.15670833
 H     34  33  32     2.139483802023   109.44584635   126.75283330
 H     35  34  33     2.081359839901   114.16362996   252.20373710
 H     35  34  33     2.112270919559   115.54748256   129.60846251
 C      6   1   2     5.169186862952   111.86964980   266.14552493
 C     46   6   1     2.847723861851   101.79913897    28.25660216
 C     47  46   6     2.955352844854   112.91163028   177.96894640
 C     48  47  46     3.055752018592   103.32863325     5.80016732
 C     49  48  47     2.857738306972   107.37882518   355.35705030
 H     46   6   1     2.080587615261    49.75563767   280.72057462
 H     46   6   1     2.046321249529    70.45415364   132.24874744
 H     47  46   6     2.018117804844   113.24320412    50.12122417
 H     47  46   6     2.059368016939   102.02001399   298.34306092
 H     48  47  46     1.979888354975   109.70601600   238.48151300
 H     48  47  46     2.099127659831   112.58575343   124.07443893
 H     49  48  47     2.078441041412   111.88037699   236.15586439
 H     49  48  47     2.076120248805   113.85955409   120.11165141
 H     50  49  48     2.054593821770   106.00004276   248.38002825
 H     50  49  48     2.044575390283   114.54974025   126.91898820
 C     40  33  32     8.115202206430   138.98566274   303.69737085
 C     61  40  33     2.922056824086   136.90725926   181.97589739
 C     62  61  40     2.961750111862   104.91575508    46.00057106
 C     63  62  61     2.924438960920   105.70173664   335.71746674
 C     64  63  62     2.891280984900   108.62005280     9.93904860
 H     61  40  33     2.117674019467    94.02392662   320.45773260
 H     61  40  33     2.087783937483    89.52780961    63.98079992
 H     62  61  40     2.096318777816   108.34921265   291.72932725
 H     62  61  40     2.111509999796   114.22364599   164.60135699
 H     63  62  61     1.956665182835   111.74453971   204.17231368
 H     63  62  61     2.015727560734   105.96404310    81.99605987
 H     64  63  62     2.088126000881   105.68494660   249.73748961
 H     64  63  62     2.090433464782   113.28765879   136.60023591
 H     65  64  63     2.113876406238   108.83707601   241.55524828
 H     65  64  63     2.099212718795   110.45625633   120.29405529
 C     10   3   2     6.920552766889   128.46721913    63.62121046
 C     76  10   3     2.828093698887   124.99226355    93.73402797
 C     77  76  10     2.939359509357   109.07386965   264.96468531
 C     78  77  76     2.952149012807   104.62168283    23.13685927
 C     76  10   3     2.888809698508    66.70236255   358.55433248
 H     76  10   3     1.964133745339    46.32649572   177.27501442
 H     76  10   3     2.046059465610   117.70203102   259.75133570
 H     77  76  10     2.075776207002   110.02416788   146.22552287
 H     77  76  10     2.106430176880   103.02964557    28.89222907
 H     78  77  76     2.028354955775   116.78224897   266.04138454
 H     78  77  76     2.031609403060   107.91908503   133.88330795
 H     79  78  77     1.966495903433   110.04451073   223.17200881
 H     79  78  77     2.053637650879   108.69611844   100.19478811
 H     80  76  10     2.117336729663   111.13195459   252.29976112
 H     80  76  10     2.029235050821   112.80661149    14.26882987

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     89696
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162521
          la=0 lb=0:  31403 shell pairs
          la=1 lb=0:  28347 shell pairs
          la=1 lb=1:   6451 shell pairs
          la=2 lb=0:  10356 shell pairs
          la=2 lb=1:   4636 shell pairs
          la=2 lb=2:    851 shell pairs
          la=3 lb=0:   4744 shell pairs
          la=3 lb=1:   2062 shell pairs
          la=3 lb=2:    694 shell pairs
          la=3 lb=3:    152 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=   3075.731708025347 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.7 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            ....   3075.7317080253 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                        ... 3.937e-05
Time for diagonalization                   ...    0.293 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.538 sec

Time for model grid setup =    0.889 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46624
Total number of batches                      ...      781
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                  ...    94700
Total number of batches                      ...     1528
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1052
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                  ...   203968
Total number of batches                      ...     3232
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2266
UseSFitting                                  ... on

Time for X-Grid setup             =    4.573 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3770813948   0.000000000000 0.04107339  0.00044590  0.2336663 0.7000
  1  -1170.0261449637  -0.649063568847 0.03219633  0.00035683  0.1631811 0.7000
                               ***Turning on DIIS***
  2  -1170.4092766873  -0.383131723572 0.02350583  0.00023926  0.1208471 0.7000
  3  -1174.8037437901  -4.394467102858 0.05937831  0.00053259  0.0890353 0.0000
  4  -1170.9624681898   3.841275600367 0.00616814  0.00010054  0.0081523 0.0000
  5  -1171.2201439969  -0.257675807138 0.00273084  0.00004454  0.0033391 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
  6  -1171.18262294   0.0375210542  0.000407  0.000407  0.001592  0.000023
               *** Restarting incremental Fock matrix formation ***
  7  -1171.19322541  -0.0106024719  0.000130  0.000167  0.011546  0.000047
  8  -1171.19324522  -0.0000198065  0.000044  0.000088  0.001192  0.000008
  9  -1171.19324790  -0.0000026757  0.000005  0.000007  0.000519  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.747751245 Eh
New exchange energy                            =   -177.747778219 Eh
Exchange energy change after final integration =     -0.000026975 Eh
Total energy after final integration           =  -1171.193274934 Eh
Final COS-X integration done in                =    45.698 sec

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

Total Energy       :        -1171.19327493 Eh          -31869.78924 eV

Components:
Nuclear Repulsion  :         3075.73170803 Eh           83694.91474 eV
Electronic Energy  :        -4246.92498296 Eh         -115564.70398 eV
One Electron Energy:        -7704.27069385 Eh         -209643.86367 eV
Two Electron Energy:         3457.34571089 Eh           94079.15969 eV
Max COSX asymmetry :            0.00000448 Eh               0.00012 eV

Virial components:
Potential Energy   :        -2342.62563084 Eh          -63746.08420 eV
Kinetic Energy     :         1171.43235591 Eh           31876.29496 eV
Virial Ratio       :            1.99979591


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

  Last Energy change         ...   -6.2358e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5912e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.4154e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5463e-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     -11.219009      -305.2847 
   1   2.0000     -11.217922      -305.2552 
   2   2.0000     -11.216830      -305.2255 
   3   2.0000     -11.215683      -305.1943 
   4   2.0000     -11.215178      -305.1805 
   5   2.0000     -11.214715      -305.1679 
   6   2.0000     -11.213284      -305.1290 
   7   2.0000     -11.212200      -305.0995 
   8   2.0000     -11.211794      -305.0884 
   9   2.0000     -11.209740      -305.0325 
  10   2.0000     -11.209250      -305.0192 
  11   2.0000     -11.206868      -304.9544 
  12   2.0000     -11.206118      -304.9340 
  13   2.0000     -11.204870      -304.9000 
  14   2.0000     -11.204544      -304.8911 
  15   2.0000     -11.204346      -304.8858 
  16   2.0000     -11.204141      -304.8802 
  17   2.0000     -11.203599      -304.8654 
  18   2.0000     -11.203133      -304.8527 
  19   2.0000     -11.202573      -304.8375 
  20   2.0000     -11.201136      -304.7984 
  21   2.0000     -11.200936      -304.7930 
  22   2.0000     -11.200294      -304.7755 
  23   2.0000     -11.200145      -304.7714 
  24   2.0000     -11.197160      -304.6902 
  25   2.0000     -11.196750      -304.6791 
  26   2.0000     -11.196386      -304.6692 
  27   2.0000     -11.195691      -304.6502 
  28   2.0000     -11.194154      -304.6084 
  29   2.0000     -11.191044      -304.5238 
  30   2.0000      -1.125978       -30.6394 
  31   2.0000      -1.119563       -30.4648 
  32   2.0000      -1.114032       -30.3143 
  33   2.0000      -1.108346       -30.1596 
  34   2.0000      -1.105715       -30.0880 
  35   2.0000      -1.100273       -29.9399 
  36   2.0000      -0.973385       -26.4872 
  37   2.0000      -0.972832       -26.4721 
  38   2.0000      -0.971953       -26.4482 
  39   2.0000      -0.967260       -26.3205 
  40   2.0000      -0.963383       -26.2150 
  41   2.0000      -0.960093       -26.1255 
  42   2.0000      -0.958998       -26.0957 
  43   2.0000      -0.958556       -26.0836 
  44   2.0000      -0.956265       -26.0213 
  45   2.0000      -0.953472       -25.9453 
  46   2.0000      -0.951590       -25.8941 
  47   2.0000      -0.949741       -25.8438 
  48   2.0000      -0.781694       -21.2710 
  49   2.0000      -0.777426       -21.1548 
  50   2.0000      -0.775865       -21.1124 
  51   2.0000      -0.773126       -21.0378 
  52   2.0000      -0.772093       -21.0097 
  53   2.0000      -0.768391       -20.9090 
  54   2.0000      -0.763903       -20.7868 
  55   2.0000      -0.763217       -20.7682 
  56   2.0000      -0.760921       -20.7057 
  57   2.0000      -0.759972       -20.6799 
  58   2.0000      -0.755875       -20.5684 
  59   2.0000      -0.750469       -20.4213 
  60   2.0000      -0.679765       -18.4973 
  61   2.0000      -0.671187       -18.2639 
  62   2.0000      -0.660516       -17.9736 
  63   2.0000      -0.658066       -17.9069 
  64   2.0000      -0.654376       -17.8065 
  65   2.0000      -0.651480       -17.7277 
  66   2.0000      -0.647343       -17.6151 
  67   2.0000      -0.640200       -17.4207 
  68   2.0000      -0.637376       -17.3439 
  69   2.0000      -0.634279       -17.2596 
  70   2.0000      -0.632016       -17.1980 
  71   2.0000      -0.620445       -16.8832 
  72   2.0000      -0.593109       -16.1393 
  73   2.0000      -0.590651       -16.0724 
  74   2.0000      -0.587407       -15.9842 
  75   2.0000      -0.579398       -15.7662 
  76   2.0000      -0.578630       -15.7453 
  77   2.0000      -0.574178       -15.6242 
  78   2.0000      -0.572686       -15.5836 
  79   2.0000      -0.570912       -15.5353 
  80   2.0000      -0.567217       -15.4347 
  81   2.0000      -0.565625       -15.3914 
  82   2.0000      -0.564266       -15.3545 
  83   2.0000      -0.561171       -15.2702 
  84   2.0000      -0.496072       -13.4988 
  85   2.0000      -0.491060       -13.3624 
  86   2.0000      -0.487661       -13.2699 
  87   2.0000      -0.485664       -13.2156 
  88   2.0000      -0.483856       -13.1664 
  89   2.0000      -0.482775       -13.1370 
  90   2.0000      -0.482163       -13.1203 
  91   2.0000      -0.481610       -13.1053 
  92   2.0000      -0.475124       -12.9288 
  93   2.0000      -0.474002       -12.8982 
  94   2.0000      -0.470304       -12.7976 
  95   2.0000      -0.469636       -12.7794 
  96   2.0000      -0.468983       -12.7617 
  97   2.0000      -0.467109       -12.7107 
  98   2.0000      -0.463376       -12.6091 
  99   2.0000      -0.461239       -12.5509 
 100   2.0000      -0.459289       -12.4979 
 101   2.0000      -0.457875       -12.4594 
 102   2.0000      -0.456924       -12.4335 
 103   2.0000      -0.455905       -12.4058 
 104   2.0000      -0.452737       -12.3196 
 105   2.0000      -0.451751       -12.2928 
 106   2.0000      -0.450613       -12.2618 
 107   2.0000      -0.449564       -12.2333 
 108   2.0000      -0.447299       -12.1716 
 109   2.0000      -0.445440       -12.1210 
 110   2.0000      -0.444938       -12.1074 
 111   2.0000      -0.442566       -12.0428 
 112   2.0000      -0.440078       -11.9751 
 113   2.0000      -0.438099       -11.9213 
 114   2.0000      -0.437742       -11.9116 
 115   2.0000      -0.433892       -11.8068 
 116   2.0000      -0.431357       -11.7378 
 117   2.0000      -0.427825       -11.6417 
 118   2.0000      -0.425901       -11.5894 
 119   2.0000      -0.423567       -11.5258 
 120   0.0000       0.107671         2.9299 
 121   0.0000       0.118762         3.2317 
 122   0.0000       0.123288         3.3548 
 123   0.0000       0.130332         3.5465 
 124   0.0000       0.140635         3.8269 
 125   0.0000       0.144027         3.9192 
 126   0.0000       0.148574         4.0429 
 127   0.0000       0.150265         4.0889 
 128   0.0000       0.152407         4.1472 
 129   0.0000       0.156656         4.2628 
 130   0.0000       0.163595         4.4516 
 131   0.0000       0.167025         4.5450 
 132   0.0000       0.171058         4.6547 
 133   0.0000       0.175185         4.7670 
 134   0.0000       0.179418         4.8822 
 135   0.0000       0.182351         4.9620 
 136   0.0000       0.183564         4.9950 
 137   0.0000       0.185810         5.0561 
 138   0.0000       0.188287         5.1236 
 139   0.0000       0.188781         5.1370 
 140   0.0000       0.193950         5.2777 
 141   0.0000       0.195424         5.3178 
 142   0.0000       0.196456         5.3458 
 143   0.0000       0.199377         5.4253 
 144   0.0000       0.201600         5.4858 
 145   0.0000       0.203421         5.5354 
 146   0.0000       0.206264         5.6127 
 147   0.0000       0.212349         5.7783 
 148   0.0000       0.213769         5.8170 
 149   0.0000       0.218828         5.9546 
 150   0.0000       0.220282         5.9942 
 151   0.0000       0.220987         6.0134 
 152   0.0000       0.224584         6.1112 
 153   0.0000       0.227484         6.1902 
 154   0.0000       0.232295         6.3211 
 155   0.0000       0.234436         6.3793 
 156   0.0000       0.237945         6.4748 
 157   0.0000       0.241387         6.5685 
 158   0.0000       0.246913         6.7189 
 159   0.0000       0.249186         6.7807 
 160   0.0000       0.252716         6.8768 
 161   0.0000       0.257181         6.9983 
 162   0.0000       0.260240         7.0815 
 163   0.0000       0.261427         7.1138 
 164   0.0000       0.263123         7.1599 
 165   0.0000       0.267041         7.2666 
 166   0.0000       0.270993         7.3741 
 167   0.0000       0.273063         7.4304 
 168   0.0000       0.274360         7.4657 
 169   0.0000       0.276124         7.5137 
 170   0.0000       0.278603         7.5812 
 171   0.0000       0.279890         7.6162 
 172   0.0000       0.283397         7.7116 
 173   0.0000       0.285464         7.7679 
 174   0.0000       0.288204         7.8424 
 175   0.0000       0.290540         7.9060 
 176   0.0000       0.292107         7.9486 
 177   0.0000       0.294111         8.0032 
 178   0.0000       0.298696         8.1279 
 179   0.0000       0.299181         8.1411 
 180   0.0000       0.302803         8.2397 
 181   0.0000       0.305716         8.3190 
 182   0.0000       0.307003         8.3540 
 183   0.0000       0.308969         8.4075 
 184   0.0000       0.313605         8.5336 
 185   0.0000       0.314725         8.5641 
 186   0.0000       0.320377         8.7179 
 187   0.0000       0.321238         8.7413 
 188   0.0000       0.324895         8.8408 
 189   0.0000       0.329752         8.9730 
 190   0.0000       0.331983         9.0337 
 191   0.0000       0.332653         9.0519 
 192   0.0000       0.334679         9.1071 
 193   0.0000       0.338592         9.2136 
 194   0.0000       0.340943         9.2775 
 195   0.0000       0.341541         9.2938 
 196   0.0000       0.343647         9.3511 
 197   0.0000       0.347105         9.4452 
 198   0.0000       0.350898         9.5484 
 199   0.0000       0.353938         9.6311 
 200   0.0000       0.355142         9.6639 
 201   0.0000       0.357466         9.7271 
 202   0.0000       0.361140         9.8271 
 203   0.0000       0.361923         9.8484 
 204   0.0000       0.363361         9.8876 
 205   0.0000       0.365878         9.9560 
 206   0.0000       0.370873        10.0920 
 207   0.0000       0.373412        10.1611 
 208   0.0000       0.376043        10.2326 
 209   0.0000       0.378763        10.3067 
 210   0.0000       0.384666        10.4673 
 211   0.0000       0.389194        10.5905 
 212   0.0000       0.391656        10.6575 
 213   0.0000       0.396962        10.8019 
 214   0.0000       0.400910        10.9093 
 215   0.0000       0.403356        10.9759 
 216   0.0000       0.405878        11.0445 
 217   0.0000       0.411093        11.1864 
 218   0.0000       0.414079        11.2677 
 219   0.0000       0.419371        11.4117 
 220   0.0000       0.420510        11.4427 
 221   0.0000       0.423882        11.5344 
 222   0.0000       0.432445        11.7674 
 223   0.0000       0.434818        11.8320 
 224   0.0000       0.437481        11.9045 
 225   0.0000       0.438950        11.9444 
 226   0.0000       0.443247        12.0614 
 227   0.0000       0.447565        12.1789 
 228   0.0000       0.452127        12.3030 
 229   0.0000       0.454599        12.3703 
 230   0.0000       0.457175        12.4404 
 231   0.0000       0.463587        12.6149 
 232   0.0000       0.472661        12.8617 
 233   0.0000       0.473534        12.8855 
 234   0.0000       0.476600        12.9690 
 235   0.0000       0.482984        13.1427 
 236   0.0000       0.491635        13.3781 
 237   0.0000       0.492910        13.4128 
 238   0.0000       0.500137        13.6094 
 239   0.0000       0.502320        13.6688 
 240   0.0000       0.503672        13.7056 
 241   0.0000       0.510068        13.8797 
 242   0.0000       0.512363        13.9421 
 243   0.0000       0.514990        14.0136 
 244   0.0000       0.519850        14.1458 
 245   0.0000       0.520616        14.1667 
 246   0.0000       0.523540        14.2462 
 247   0.0000       0.526629        14.3303 
 248   0.0000       0.527671        14.3586 
 249   0.0000       0.530903        14.4466 
 250   0.0000       0.534571        14.5464 
 251   0.0000       0.535132        14.5617 
 252   0.0000       0.539884        14.6910 
 253   0.0000       0.540221        14.7002 
 254   0.0000       0.543482        14.7889 
 255   0.0000       0.544517        14.8171 
 256   0.0000       0.550639        14.9836 
 257   0.0000       0.552714        15.0401 
 258   0.0000       0.553879        15.0718 
 259   0.0000       0.557146        15.1607 
 260   0.0000       0.557394        15.1675 
 261   0.0000       0.562824        15.3152 
 262   0.0000       0.564720        15.3668 
 263   0.0000       0.569748        15.5036 
 264   0.0000       0.572289        15.5728 
 265   0.0000       0.574033        15.6202 
 266   0.0000       0.576426        15.6853 
 267   0.0000       0.578489        15.7415 
 268   0.0000       0.580813        15.8047 
 269   0.0000       0.582262        15.8441 
 270   0.0000       0.584086        15.8938 
 271   0.0000       0.584572        15.9070 
 272   0.0000       0.586603        15.9623 
 273   0.0000       0.590509        16.0686 
 274   0.0000       0.593518        16.1504 
 275   0.0000       0.594234        16.1699 
 276   0.0000       0.598373        16.2826 
 277   0.0000       0.600105        16.3297 
 278   0.0000       0.601554        16.3691 
 279   0.0000       0.602742        16.4015 
 280   0.0000       0.603978        16.4351 
 281   0.0000       0.604376        16.4459 
 282   0.0000       0.608507        16.5583 
 283   0.0000       0.608646        16.5621 
 284   0.0000       0.609629        16.5889 
 285   0.0000       0.611878        16.6500 
 286   0.0000       0.614352        16.7174 
 287   0.0000       0.617535        16.8040 
 288   0.0000       0.618352        16.8262 
 289   0.0000       0.620634        16.8883 
 290   0.0000       0.623126        16.9561 
 291   0.0000       0.625670        17.0253 
 292   0.0000       0.627745        17.0818 
 293   0.0000       0.631173        17.1751 
 294   0.0000       0.632534        17.2121 
 295   0.0000       0.634226        17.2582 
 296   0.0000       0.638326        17.3697 
 297   0.0000       0.639458        17.4005 
 298   0.0000       0.639763        17.4088 
 299   0.0000       0.645177        17.5562 
 300   0.0000       0.647425        17.6173 
 301   0.0000       0.649762        17.6809 
 302   0.0000       0.651989        17.7415 
 303   0.0000       0.654685        17.8149 
 304   0.0000       0.656762        17.8714 
 305   0.0000       0.658530        17.9195 
 306   0.0000       0.660333        17.9686 
 307   0.0000       0.663394        18.0519 
 308   0.0000       0.666392        18.1334 
 309   0.0000       0.668819        18.1995 
 310   0.0000       0.670929        18.2569 
 311   0.0000       0.675049        18.3690 
 312   0.0000       0.677956        18.4481 
 313   0.0000       0.682125        18.5616 
 314   0.0000       0.686562        18.6823 
 315   0.0000       0.689473        18.7615 
 316   0.0000       0.692058        18.8318 
 317   0.0000       0.693338        18.8667 
 318   0.0000       0.694272        18.8921 
 319   0.0000       0.697110        18.9693 
 320   0.0000       0.699000        19.0208 
 321   0.0000       0.701158        19.0795 
 322   0.0000       0.704763        19.1776 
 323   0.0000       0.709514        19.3068 
 324   0.0000       0.712225        19.3806 
 325   0.0000       0.713331        19.4107 
 326   0.0000       0.714800        19.4507 
 327   0.0000       0.718963        19.5640 
 328   0.0000       0.721997        19.6465 
 329   0.0000       0.722944        19.6723 
 330   0.0000       0.724980        19.7277 
 331   0.0000       0.729621        19.8540 
 332   0.0000       0.733480        19.9590 
 333   0.0000       0.734595        19.9893 
 334   0.0000       0.736781        20.0488 
 335   0.0000       0.740239        20.1429 
 336   0.0000       0.741203        20.1691 
 337   0.0000       0.743609        20.2346 
 338   0.0000       0.750973        20.4350 
 339   0.0000       0.753165        20.4947 
 340   0.0000       0.756191        20.5770 
 341   0.0000       0.759645        20.6710 
 342   0.0000       0.764915        20.8144 
 343   0.0000       0.771491        20.9933 
 344   0.0000       0.773728        21.0542 
 345   0.0000       0.775907        21.1135 
 346   0.0000       0.778415        21.1818 
 347   0.0000       0.785114        21.3640 
 348   0.0000       0.791708        21.5435 
 349   0.0000       0.793892        21.6029 
 350   0.0000       0.799270        21.7492 
 351   0.0000       0.802871        21.8472 
 352   0.0000       0.809932        22.0394 
 353   0.0000       0.811196        22.0738 
 354   0.0000       0.815673        22.1956 
 355   0.0000       0.818087        22.2613 
 356   0.0000       0.822375        22.3780 
 357   0.0000       0.826455        22.4890 
 358   0.0000       0.829959        22.5843 
 359   0.0000       0.831847        22.6357 
 360   0.0000       0.836560        22.7640 
 361   0.0000       0.841559        22.9000 
 362   0.0000       0.854590        23.2546 
 363   0.0000       0.858100        23.3501 
 364   0.0000       0.859916        23.3995 
 365   0.0000       0.862218        23.4621 
 366   0.0000       0.864196        23.5160 
 367   0.0000       0.868402        23.6304 
 368   0.0000       0.871733        23.7211 
 369   0.0000       0.878579        23.9074 
 370   0.0000       0.881639        23.9906 
 371   0.0000       0.883779        24.0488 
 372   0.0000       0.890879        24.2421 
 373   0.0000       0.896773        24.4024 
 374   0.0000       0.899344        24.4724 
 375   0.0000       0.902234        24.5510 
 376   0.0000       0.907694        24.6996 
 377   0.0000       0.910511        24.7763 
 378   0.0000       0.911507        24.8034 
 379   0.0000       0.920503        25.0482 
 380   0.0000       0.928887        25.2763 
 381   0.0000       0.933361        25.3980 
 382   0.0000       0.936671        25.4881 
 383   0.0000       0.938505        25.5380 
 384   0.0000       0.952758        25.9259 
 385   0.0000       0.955494        26.0003 
 386   0.0000       0.958569        26.0840 
 387   0.0000       0.964203        26.2373 
 388   0.0000       0.972541        26.4642 
 389   0.0000       0.976510        26.5722 
 390   0.0000       0.980560        26.6824 
 391   0.0000       0.991012        26.9668 
 392   0.0000       1.004041        27.3214 
 393   0.0000       1.012131        27.5415 
 394   0.0000       1.022057        27.8116 
 395   0.0000       1.039145        28.2766 
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 1184   0.0000       4.794883       130.4754 
 1185   0.0000       4.798346       130.5696 
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 1187   0.0000       4.807506       130.8189 
 1188   0.0000       4.813358       130.9781 
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 1197   0.0000       4.877000       132.7099 
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 1205   0.0000       4.942771       134.4996 
 1206   0.0000       4.965067       135.1063 
 1207   0.0000       5.012739       136.4036 
 1208   0.0000       5.022766       136.6764 
 1209   0.0000       5.026626       136.7814 
 1210   0.0000       5.034824       137.0045 
 1211   0.0000       5.050709       137.4368 
 1212   0.0000       5.085680       138.3884 
 1213   0.0000       5.088433       138.4633 
 1214   0.0000       5.092180       138.5653 
 1215   0.0000       5.103560       138.8749 
 1216   0.0000       5.129525       139.5815 
 1217   0.0000       5.159171       140.3882 
 1218   0.0000       5.163228       140.4986 
 1219   0.0000       5.179002       140.9278 
 1220   0.0000       5.186947       141.1440 
 1221   0.0000       5.199579       141.4877 
 1222   0.0000       5.204193       141.6133 
 1223   0.0000       5.209473       141.7570 
 1224   0.0000       5.219100       142.0189 
 1225   0.0000       5.222727       142.1176 
 1226   0.0000       5.226936       142.2322 
 1227   0.0000       5.252678       142.9326 
 1228   0.0000       5.253680       142.9599 
 1229   0.0000       5.260958       143.1579 
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 1232   0.0000       5.269634       143.3940 
 1233   0.0000       5.279420       143.6603 
 1234   0.0000       5.288091       143.8963 
 1235   0.0000       5.293014       144.0302 
 1236   0.0000       5.304649       144.3468 
 1237   0.0000       5.308893       144.4623 
 1238   0.0000       5.313235       144.5805 
 1239   0.0000       5.314908       144.6260 
 1240   0.0000       5.319449       144.7496 
 1241   0.0000       5.324036       144.8744 
 1242   0.0000       5.330743       145.0569 
 1243   0.0000       5.337505       145.2409 
 1244   0.0000       5.348632       145.5437 
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 1246   0.0000       5.371978       146.1790 
 1247   0.0000       5.390449       146.6816 
 1248   0.0000       5.398119       146.8903 
 1249   0.0000       5.413942       147.3208 
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 1253   0.0000       5.456193       148.4706 
 1254   0.0000       5.467808       148.7866 
 1255   0.0000       5.477034       149.0377 
 1256   0.0000       5.489777       149.3844 
 1257   0.0000       5.505164       149.8031 
 1258   0.0000       5.518808       150.1744 
 1259   0.0000       5.529912       150.4765 
 1260   0.0000      23.295602       633.9056 
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 1262   0.0000      23.342713       635.1875 
 1263   0.0000      23.358533       635.6180 
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 1266   0.0000      23.521393       640.0497 
 1267   0.0000      23.584060       641.7549 
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 1269   0.0000      23.618867       642.7020 
 1270   0.0000      23.632052       643.0608 
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 1272   0.0000      23.646040       643.4415 
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 1279   0.0000      23.725239       645.5966 
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 1282   0.0000      23.756450       646.4459 
 1283   0.0000      23.763604       646.6405 
 1284   0.0000      23.766375       646.7159 
 1285   0.0000      23.778248       647.0390 
 1286   0.0000      23.791612       647.4027 
 1287   0.0000      23.802100       647.6881 
 1288   0.0000      23.818773       648.1418 
 1289   0.0000      23.833999       648.5561 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.204370
   1 C :   -0.188413
   2 C :   -0.156670
   3 C :   -0.089283
   4 C :   -0.134385
   5 H :    0.101425
   6 H :    0.086440
   7 H :    0.087174
   8 H :    0.077075
   9 H :    0.073414
  10 H :    0.065769
  11 H :    0.091214
  12 H :    0.082354
  13 H :    0.059425
  14 H :    0.051519
  15 C :   -0.174649
  16 C :   -0.131341
  17 C :   -0.180133
  18 C :   -0.147163
  19 C :   -0.149927
  20 H :    0.081786
  21 H :    0.084378
  22 H :    0.053260
  23 H :    0.079080
  24 H :    0.069596
  25 H :    0.087623
  26 H :    0.106482
  27 H :    0.066673
  28 H :    0.070795
  29 H :    0.088739
  30 C :   -0.139765
  31 C :   -0.147670
  32 C :   -0.124758
  33 C :   -0.197874
  34 C :   -0.162005
  35 H :    0.067855
  36 H :    0.088842
  37 H :    0.070293
  38 H :    0.087941
  39 H :    0.071598
  40 H :    0.069739
  41 H :    0.070872
  42 H :    0.084520
  43 H :    0.077420
  44 H :    0.083797
  45 C :   -0.202705
  46 C :   -0.138031
  47 C :   -0.160925
  48 C :   -0.183280
  49 C :   -0.117182
  50 H :    0.099535
  51 H :    0.067031
  52 H :    0.090384
  53 H :    0.041793
  54 H :    0.092815
  55 H :    0.083361
  56 H :    0.082235
  57 H :    0.088007
  58 H :    0.074772
  59 H :    0.082754
  60 C :   -0.181823
  61 C :   -0.137691
  62 C :   -0.118499
  63 C :   -0.244198
  64 C :   -0.155293
  65 H :    0.084315
  66 H :    0.089909
  67 H :    0.074276
  68 H :    0.091302
  69 H :    0.100090
  70 H :    0.064292
  71 H :    0.075002
  72 H :    0.090596
  73 H :    0.094496
  74 H :    0.083483
  75 C :   -0.160819
  76 C :   -0.174655
  77 C :   -0.109450
  78 C :   -0.226298
  79 C :   -0.018672
  80 H :    0.079593
  81 H :    0.083647
  82 H :    0.076676
  83 H :    0.086846
  84 H :    0.093631
  85 H :    0.074658
  86 H :    0.086114
  87 H :    0.080420
  88 H :    0.061872
  89 H :   -0.053077
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247208
   1 C :   -0.260872
   2 C :   -0.268990
   3 C :   -0.248941
   4 C :   -0.239940
   5 H :    0.133508
   6 H :    0.118602
   7 H :    0.127724
   8 H :    0.129888
   9 H :    0.133108
  10 H :    0.122830
  11 H :    0.120604
  12 H :    0.127623
  13 H :    0.131030
  14 H :    0.128377
  15 C :   -0.231789
  16 C :   -0.227126
  17 C :   -0.237181
  18 C :   -0.256403
  19 C :   -0.253899
  20 H :    0.119901
  21 H :    0.114702
  22 H :    0.115133
  23 H :    0.111091
  24 H :    0.111333
  25 H :    0.119057
  26 H :    0.129222
  27 H :    0.135477
  28 H :    0.118088
  29 H :    0.122602
  30 C :   -0.224608
  31 C :   -0.250944
  32 C :   -0.269520
  33 C :   -0.264710
  34 C :   -0.253861
  35 H :    0.116959
  36 H :    0.118083
  37 H :    0.126830
  38 H :    0.126386
  39 H :    0.128343
  40 H :    0.132649
  41 H :    0.125283
  42 H :    0.131367
  43 H :    0.123875
  44 H :    0.127591
  45 C :   -0.249293
  46 C :   -0.256044
  47 C :   -0.211304
  48 C :   -0.234519
  49 C :   -0.245181
  50 H :    0.123285
  51 H :    0.123919
  52 H :    0.115959
  53 H :    0.121948
  54 H :    0.106304
  55 H :    0.119956
  56 H :    0.119698
  57 H :    0.117782
  58 H :    0.125495
  59 H :    0.117581
  60 C :   -0.247157
  61 C :   -0.235424
  62 C :   -0.231435
  63 C :   -0.260530
  64 C :   -0.247137
  65 H :    0.125772
  66 H :    0.120298
  67 H :    0.124798
  68 H :    0.123315
  69 H :    0.105319
  70 H :    0.123585
  71 H :    0.120887
  72 H :    0.119659
  73 H :    0.124162
  74 H :    0.128225
  75 C :   -0.256131
  76 C :   -0.243531
  77 C :   -0.224743
  78 C :   -0.223863
  79 C :   -0.230593
  80 H :    0.113047
  81 H :    0.121665
  82 H :    0.124826
  83 H :    0.131199
  84 H :    0.118479
  85 H :    0.122525
  86 H :    0.106174
  87 H :    0.117458
  88 H :    0.122195
  89 H :    0.120096

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790367  s :     2.790367
      pz      :     1.007758  p :     3.034221
      px      :     1.012351
      py      :     1.014111
      dz2     :     0.075400  d :     0.383792
      dxz     :     0.093705
      dyz     :     0.082907
      dx2y2   :     0.062829
      dxy     :     0.068951
      f0      :     0.008880  f :     0.038828
      f+1     :     0.004453
      f-1     :     0.006486
      f+2     :     0.004073
      f-2     :     0.005120
      f+3     :     0.004144
      f-3     :     0.005672
  1 C s       :     2.769277  s :     2.769277
      pz      :     1.016824  p :     3.029796
      px      :     0.998350
      py      :     1.014623
      dz2     :     0.082818  d :     0.417366
      dxz     :     0.069458
      dyz     :     0.109925
      dx2y2   :     0.087941
      dxy     :     0.067224
      f0      :     0.008743  f :     0.044432
      f+1     :     0.006720
      f-1     :     0.005800
      f+2     :     0.003505
      f-2     :     0.008790
      f+3     :     0.004540
      f-3     :     0.006335
  2 C s       :     2.752402  s :     2.752402
      pz      :     1.023086  p :     3.028780
      px      :     1.011175
      py      :     0.994519
      dz2     :     0.111916  d :     0.439765
      dxz     :     0.097366
      dyz     :     0.088257
      dx2y2   :     0.080577
      dxy     :     0.061648
      f0      :     0.010088  f :     0.048044
      f+1     :     0.006095
      f-1     :     0.009005
      f+2     :     0.007972
      f-2     :     0.006527
      f+3     :     0.005947
      f-3     :     0.002410
  3 C s       :     2.760659  s :     2.760659
      pz      :     1.014654  p :     3.032810
      px      :     1.010710
      py      :     1.007446
      dz2     :     0.084128  d :     0.410724
      dxz     :     0.071826
      dyz     :     0.076323
      dx2y2   :     0.094304
      dxy     :     0.084143
      f0      :     0.003942  f :     0.044747
      f+1     :     0.007022
      f-1     :     0.007886
      f+2     :     0.008212
      f-2     :     0.004944
      f+3     :     0.005123
      f-3     :     0.007618
  4 C s       :     2.794999  s :     2.794999
      pz      :     1.002320  p :     3.018940
      px      :     1.010973
      py      :     1.005647
      dz2     :     0.098994  d :     0.387791
      dxz     :     0.057904
      dyz     :     0.095766
      dx2y2   :     0.044085
      dxy     :     0.091042
      f0      :     0.005773  f :     0.038210
      f+1     :     0.006067
      f-1     :     0.009113
      f+2     :     0.003625
      f-2     :     0.006147
      f+3     :     0.003432
      f-3     :     0.004053
  5 H s       :     0.814145  s :     0.814145
      pz      :     0.014035  p :     0.052347
      px      :     0.018326
      py      :     0.019987
  6 H s       :     0.822957  s :     0.822957
      pz      :     0.017223  p :     0.058441
      px      :     0.028623
      py      :     0.012595
  7 H s       :     0.812595  s :     0.812595
      pz      :     0.021102  p :     0.059681
      px      :     0.018046
      py      :     0.020534
  8 H s       :     0.816978  s :     0.816978
      pz      :     0.011461  p :     0.053134
      px      :     0.030776
      py      :     0.010897
  9 H s       :     0.814300  s :     0.814300
      pz      :     0.012001  p :     0.052592
      px      :     0.014990
      py      :     0.025601
 10 H s       :     0.816066  s :     0.816066
      pz      :     0.016793  p :     0.061104
      px      :     0.030047
      py      :     0.014265
 11 H s       :     0.815177  s :     0.815177
      pz      :     0.013801  p :     0.064219
      px      :     0.033319
      py      :     0.017098
 12 H s       :     0.812560  s :     0.812560
      pz      :     0.025693  p :     0.059818
      px      :     0.019638
      py      :     0.014487
 13 H s       :     0.814652  s :     0.814652
      pz      :     0.010163  p :     0.054318
      px      :     0.029773
      py      :     0.014382
 14 H s       :     0.818467  s :     0.818467
      pz      :     0.013512  p :     0.053156
      px      :     0.020974
      py      :     0.018669
 15 C s       :     2.762460  s :     2.762460
      pz      :     1.003014  p :     3.028410
      px      :     1.018544
      py      :     1.006851
      dz2     :     0.065648  d :     0.398606
      dxz     :     0.097718
      dyz     :     0.087839
      dx2y2   :     0.075676
      dxy     :     0.071723
      f0      :     0.006168  f :     0.042313
      f+1     :     0.003952
      f-1     :     0.009593
      f+2     :     0.006149
      f-2     :     0.004797
      f+3     :     0.004585
      f-3     :     0.007070
 16 C s       :     2.764762  s :     2.764762
      pz      :     1.001445  p :     3.029719
      px      :     1.024545
      py      :     1.003730
      dz2     :     0.100457  d :     0.391145
      dxz     :     0.060251
      dyz     :     0.090302
      dx2y2   :     0.060843
      dxy     :     0.079293
      f0      :     0.005583  f :     0.041500
      f+1     :     0.007862
      f-1     :     0.009767
      f+2     :     0.004473
      f-2     :     0.005634
      f+3     :     0.004999
      f-3     :     0.003181
 17 C s       :     2.755979  s :     2.755979
      pz      :     0.996844  p :     3.027220
      px      :     1.017120
      py      :     1.013256
      dz2     :     0.078586  d :     0.410352
      dxz     :     0.088501
      dyz     :     0.098521
      dx2y2   :     0.076095
      dxy     :     0.068649
      f0      :     0.009662  f :     0.043631
      f+1     :     0.004877
      f-1     :     0.006879
      f+2     :     0.005306
      f-2     :     0.006190
      f+3     :     0.005250
      f-3     :     0.005467
 18 C s       :     2.752186  s :     2.752186
      pz      :     1.020421  p :     3.025475
      px      :     1.000647
      py      :     1.004407
      dz2     :     0.075111  d :     0.430071
      dxz     :     0.078173
      dyz     :     0.113310
      dx2y2   :     0.088844
      dxy     :     0.074633
      f0      :     0.010074  f :     0.048670
      f+1     :     0.005829
      f-1     :     0.006353
      f+2     :     0.004266
      f-2     :     0.010504
      f+3     :     0.004669
      f-3     :     0.006976
 19 C s       :     2.747708  s :     2.747708
      pz      :     1.011781  p :     3.026378
      px      :     1.015478
      py      :     0.999119
      dz2     :     0.116038  d :     0.431929
      dxz     :     0.080780
      dyz     :     0.099189
      dx2y2   :     0.063651
      dxy     :     0.072270
      f0      :     0.010211  f :     0.047885
      f+1     :     0.006392
      f-1     :     0.008704
      f+2     :     0.009391
      f-2     :     0.006047
      f+3     :     0.005166
      f-3     :     0.001975
 20 H s       :     0.816970  s :     0.816970
      pz      :     0.016838  p :     0.063130
      px      :     0.029821
      py      :     0.016470
 21 H s       :     0.823009  s :     0.823009
      pz      :     0.024744  p :     0.062290
      px      :     0.023454
      py      :     0.014092
 22 H s       :     0.823122  s :     0.823122
      pz      :     0.014918  p :     0.061745
      px      :     0.021060
      py      :     0.025767
 23 H s       :     0.823570  s :     0.823570
      pz      :     0.015460  p :     0.065339
      px      :     0.034113
      py      :     0.015766
 24 H s       :     0.822277  s :     0.822277
      pz      :     0.018829  p :     0.066391
      px      :     0.021367
      py      :     0.026194
 25 H s       :     0.820675  s :     0.820675
      pz      :     0.017276  p :     0.060268
      px      :     0.030101
      py      :     0.012891
 26 H s       :     0.813774  s :     0.813774
      pz      :     0.013839  p :     0.057004
      px      :     0.031437
      py      :     0.011728
 27 H s       :     0.804978  s :     0.804978
      pz      :     0.019795  p :     0.059545
      px      :     0.017913
      py      :     0.021837
 28 H s       :     0.814615  s :     0.814615
      pz      :     0.018547  p :     0.067297
      px      :     0.032851
      py      :     0.015899
 29 H s       :     0.820402  s :     0.820402
      pz      :     0.011871  p :     0.056996
      px      :     0.018022
      py      :     0.027102
 30 C s       :     2.773894  s :     2.773894
      pz      :     1.014612  p :     3.019960
      px      :     1.002935
      py      :     1.002413
      dz2     :     0.043875  d :     0.390323
      dxz     :     0.088718
      dyz     :     0.088017
      dx2y2   :     0.096441
      dxy     :     0.073272
      f0      :     0.002778  f :     0.040431
      f+1     :     0.005881
      f-1     :     0.006343
      f+2     :     0.006703
      f-2     :     0.002848
      f+3     :     0.008972
      f-3     :     0.006906
 31 C s       :     2.762257  s :     2.762257
      pz      :     1.000904  p :     3.013974
      px      :     0.999529
      py      :     1.013540
      dz2     :     0.044420  d :     0.429189
      dxz     :     0.080902
      dyz     :     0.115626
      dx2y2   :     0.098248
      dxy     :     0.089993
      f0      :     0.002821  f :     0.045524
      f+1     :     0.007295
      f-1     :     0.006671
      f+2     :     0.004834
      f-2     :     0.006028
      f+3     :     0.006849
      f-3     :     0.011026
 32 C s       :     2.751256  s :     2.751256
      pz      :     0.993185  p :     3.022216
      px      :     0.996863
      py      :     1.032168
      dz2     :     0.114460  d :     0.447131
      dxz     :     0.032040
      dyz     :     0.079727
      dx2y2   :     0.126110
      dxy     :     0.094794
      f0      :     0.006717  f :     0.048917
      f+1     :     0.002746
      f-1     :     0.005155
      f+2     :     0.007808
      f-2     :     0.008250
      f+3     :     0.008738
      f-3     :     0.009502
 33 C s       :     2.753841  s :     2.753841
      pz      :     1.009134  p :     3.024264
      px      :     1.023180
      py      :     0.991950
      dz2     :     0.056699  d :     0.439586
      dxz     :     0.083878
      dyz     :     0.115932
      dx2y2   :     0.081114
      dxy     :     0.101963
      f0      :     0.004335  f :     0.047020
      f+1     :     0.008452
      f-1     :     0.006507
      f+2     :     0.004949
      f-2     :     0.006660
      f+3     :     0.008972
      f-3     :     0.007145
 34 C s       :     2.763428  s :     2.763428
      pz      :     1.006905  p :     3.014931
      px      :     1.001922
      py      :     1.006103
      dz2     :     0.119098  d :     0.429967
      dxz     :     0.042292
      dyz     :     0.066866
      dx2y2   :     0.104319
      dxy     :     0.097392
      f0      :     0.005484  f :     0.045534
      f+1     :     0.005085
      f-1     :     0.004265
      f+2     :     0.009165
      f-2     :     0.005656
      f+3     :     0.008572
      f-3     :     0.007307
 35 H s       :     0.818807  s :     0.818807
      pz      :     0.023779  p :     0.064233
      px      :     0.025233
      py      :     0.015221
 36 H s       :     0.823967  s :     0.823967
      pz      :     0.026672  p :     0.057950
      px      :     0.012384
      py      :     0.018894
 37 H s       :     0.814625  s :     0.814625
      pz      :     0.023144  p :     0.058545
      px      :     0.020022
      py      :     0.015378
 38 H s       :     0.820222  s :     0.820222
      pz      :     0.022873  p :     0.053392
      px      :     0.011199
      py      :     0.019319
 39 H s       :     0.815139  s :     0.815139
      pz      :     0.013109  p :     0.056518
      px      :     0.032142
      py      :     0.011268
 40 H s       :     0.814802  s :     0.814802
      pz      :     0.030633  p :     0.052549
      px      :     0.011065
      py      :     0.010850
 41 H s       :     0.815476  s :     0.815476
      pz      :     0.021595  p :     0.059241
      px      :     0.018390
      py      :     0.019255
 42 H s       :     0.817081  s :     0.817081
      pz      :     0.020979  p :     0.051553
      px      :     0.011978
      py      :     0.018596
 43 H s       :     0.819794  s :     0.819794
      pz      :     0.032031  p :     0.056331
      px      :     0.011799
      py      :     0.012501
 44 H s       :     0.818596  s :     0.818596
      pz      :     0.011644  p :     0.053813
      px      :     0.028602
      py      :     0.013568
 45 C s       :     2.774107  s :     2.774107
      pz      :     1.001602  p :     3.031684
      px      :     1.015487
      py      :     1.014595
      dz2     :     0.081939  d :     0.400813
      dxz     :     0.058285
      dyz     :     0.102765
      dx2y2   :     0.095431
      dxy     :     0.062393
      f0      :     0.006918  f :     0.042689
      f+1     :     0.005781
      f-1     :     0.007032
      f+2     :     0.003653
      f-2     :     0.006633
      f+3     :     0.006929
      f-3     :     0.005742
 46 C s       :     2.767016  s :     2.767016
      pz      :     0.993949  p :     3.034970
      px      :     1.024165
      py      :     1.016856
      dz2     :     0.083675  d :     0.412039
      dxz     :     0.089080
      dyz     :     0.095948
      dx2y2   :     0.068163
      dxy     :     0.075172
      f0      :     0.007420  f :     0.042019
      f+1     :     0.003921
      f-1     :     0.007864
      f+2     :     0.008221
      f-2     :     0.004386
      f+3     :     0.004543
      f-3     :     0.005664
 47 C s       :     2.790852  s :     2.790852
      pz      :     1.003252  p :     3.032119
      px      :     1.035561
      py      :     0.993306
      dz2     :     0.085239  d :     0.353692
      dxz     :     0.056052
      dyz     :     0.085465
      dx2y2   :     0.060433
      dxy     :     0.066502
      f0      :     0.005464  f :     0.034642
      f+1     :     0.006392
      f-1     :     0.007199
      f+2     :     0.003385
      f-2     :     0.004833
      f+3     :     0.004140
      f-3     :     0.003229
 48 C s       :     2.787347  s :     2.787347
      pz      :     1.005871  p :     3.027467
      px      :     1.029848
      py      :     0.991748
      dz2     :     0.068764  d :     0.381834
      dxz     :     0.093333
      dyz     :     0.084065
      dx2y2   :     0.072403
      dxy     :     0.063268
      f0      :     0.005992  f :     0.037872
      f+1     :     0.004145
      f-1     :     0.007219
      f+2     :     0.006699
      f-2     :     0.004688
      f+3     :     0.003757
      f-3     :     0.005371
 49 C s       :     2.771957  s :     2.771957
      pz      :     1.004559  p :     3.026672
      px      :     1.017240
      py      :     1.004873
      dz2     :     0.110885  d :     0.404746
      dxz     :     0.072106
      dyz     :     0.090826
      dx2y2   :     0.062982
      dxy     :     0.067946
      f0      :     0.007936  f :     0.041806
      f+1     :     0.005868
      f-1     :     0.007529
      f+2     :     0.008175
      f-2     :     0.005536
      f+3     :     0.004591
      f-3     :     0.002170
 50 H s       :     0.818910  s :     0.818910
      pz      :     0.026515  p :     0.057806
      px      :     0.016768
      py      :     0.014522
 51 H s       :     0.816107  s :     0.816107
      pz      :     0.012905  p :     0.059974
      px      :     0.033255
      py      :     0.013814
 52 H s       :     0.821153  s :     0.821153
      pz      :     0.015970  p :     0.062888
      px      :     0.022161
      py      :     0.024757
 53 H s       :     0.818937  s :     0.818937
      pz      :     0.019423  p :     0.059115
      px      :     0.025968
      py      :     0.013724
 54 H s       :     0.826053  s :     0.826053
      pz      :     0.017661  p :     0.067644
      px      :     0.022480
      py      :     0.027502
 55 H s       :     0.823596  s :     0.823596
      pz      :     0.011686  p :     0.056448
      px      :     0.031580
      py      :     0.013181
 56 H s       :     0.822545  s :     0.822545
      pz      :     0.023977  p :     0.057757
      px      :     0.021891
      py      :     0.011890
 57 H s       :     0.824014  s :     0.824014
      pz      :     0.015750  p :     0.058205
      px      :     0.027591
      py      :     0.014863
 58 H s       :     0.815676  s :     0.815676
      pz      :     0.014338  p :     0.058830
      px      :     0.030973
      py      :     0.013519
 59 H s       :     0.822495  s :     0.822495
      pz      :     0.013314  p :     0.059924
      px      :     0.018629
      py      :     0.027981
 60 C s       :     2.785490  s :     2.785490
      pz      :     1.019445  p :     3.023802
      px      :     1.007609
      py      :     0.996748
      dz2     :     0.078601  d :     0.399140
      dxz     :     0.060234
      dyz     :     0.060382
      dx2y2   :     0.099243
      dxy     :     0.100680
      f0      :     0.004873  f :     0.038724
      f+1     :     0.003887
      f-1     :     0.002129
      f+2     :     0.005679
      f-2     :     0.005184
      f+3     :     0.006896
      f-3     :     0.010077
 61 C s       :     2.791144  s :     2.791144
      pz      :     1.013751  p :     3.018317
      px      :     1.003713
      py      :     1.000852
      dz2     :     0.083436  d :     0.387933
      dxz     :     0.058413
      dyz     :     0.055803
      dx2y2   :     0.088969
      dxy     :     0.101312
      f0      :     0.005650  f :     0.038031
      f+1     :     0.003009
      f-1     :     0.002709
      f+2     :     0.005615
      f-2     :     0.004635
      f+3     :     0.007887
      f-3     :     0.008525
 62 C s       :     2.769583  s :     2.769583
      pz      :     1.028975  p :     3.036187
      px      :     1.008152
      py      :     0.999060
      dz2     :     0.077657  d :     0.386295
      dxz     :     0.063128
      dyz     :     0.052061
      dx2y2   :     0.096671
      dxy     :     0.096778
      f0      :     0.007464  f :     0.039370
      f+1     :     0.002070
      f-1     :     0.003106
      f+2     :     0.004962
      f-2     :     0.004686
      f+3     :     0.009947
      f-3     :     0.007135
 63 C s       :     2.777480  s :     2.777480
      pz      :     1.018579  p :     3.034238
      px      :     1.014652
      py      :     1.001006
      dz2     :     0.043054  d :     0.407943
      dxz     :     0.057659
      dyz     :     0.108499
      dx2y2   :     0.101732
      dxy     :     0.097000
      f0      :     0.003948  f :     0.040869
      f+1     :     0.003702
      f-1     :     0.004719
      f+2     :     0.005460
      f-2     :     0.005089
      f+3     :     0.010036
      f-3     :     0.007916
 64 C s       :     2.782866  s :     2.782866
      pz      :     1.014000  p :     3.027336
      px      :     1.004804
      py      :     1.008532
      dz2     :     0.052525  d :     0.396558
      dxz     :     0.099501
      dyz     :     0.056136
      dx2y2   :     0.094800
      dxy     :     0.093595
      f0      :     0.004141  f :     0.040377
      f+1     :     0.004733
      f-1     :     0.003575
      f+2     :     0.004915
      f-2     :     0.005375
      f+3     :     0.007867
      f-3     :     0.009771
 65 H s       :     0.819699  s :     0.819699
      pz      :     0.030869  p :     0.054529
      px      :     0.011781
      py      :     0.011880
 66 H s       :     0.822576  s :     0.822576
      pz      :     0.017585  p :     0.057126
      px      :     0.013925
      py      :     0.025616
 67 H s       :     0.819193  s :     0.819193
      pz      :     0.032570  p :     0.056009
      px      :     0.011264
      py      :     0.012175
 68 H s       :     0.821562  s :     0.821562
      pz      :     0.017871  p :     0.055123
      px      :     0.019757
      py      :     0.017495
 69 H s       :     0.826215  s :     0.826215
      pz      :     0.021944  p :     0.068465
      px      :     0.028612
      py      :     0.017910
 70 H s       :     0.813127  s :     0.813127
      pz      :     0.033665  p :     0.063288
      px      :     0.014793
      py      :     0.014829
 71 H s       :     0.822232  s :     0.822232
      pz      :     0.026969  p :     0.056881
      px      :     0.012342
      py      :     0.017570
 72 H s       :     0.823630  s :     0.823630
      pz      :     0.023761  p :     0.056710
      px      :     0.011712
      py      :     0.021238
 73 H s       :     0.821108  s :     0.821108
      pz      :     0.028336  p :     0.054730
      px      :     0.015528
      py      :     0.010866
 74 H s       :     0.816289  s :     0.816289
      pz      :     0.024163  p :     0.055486
      px      :     0.019561
      py      :     0.011762
 75 C s       :     2.752905  s :     2.752905
      pz      :     1.014827  p :     3.032367
      px      :     1.016642
      py      :     1.000899
      dz2     :     0.111745  d :     0.426092
      dxz     :     0.052623
      dyz     :     0.067265
      dx2y2   :     0.081277
      dxy     :     0.113182
      f0      :     0.005807  f :     0.044767
      f+1     :     0.005434
      f-1     :     0.004241
      f+2     :     0.007578
      f-2     :     0.006307
      f+3     :     0.006321
      f-3     :     0.009079
 76 C s       :     2.773087  s :     2.773087
      pz      :     1.015493  p :     3.017171
      px      :     1.007716
      py      :     0.993962
      dz2     :     0.067285  d :     0.410869
      dxz     :     0.082290
      dyz     :     0.075119
      dx2y2   :     0.071582
      dxy     :     0.114594
      f0      :     0.004003  f :     0.042404
      f+1     :     0.007387
      f-1     :     0.003890
      f+2     :     0.004097
      f-2     :     0.007748
      f+3     :     0.006807
      f-3     :     0.008472
 77 C s       :     2.778570  s :     2.778570
      pz      :     1.020521  p :     3.030858
      px      :     1.012084
      py      :     0.998254
      dz2     :     0.066439  d :     0.376126
      dxz     :     0.073763
      dyz     :     0.051923
      dx2y2   :     0.090352
      dxy     :     0.093649
      f0      :     0.006673  f :     0.039189
      f+1     :     0.002096
      f-1     :     0.002951
      f+2     :     0.004411
      f-2     :     0.006561
      f+3     :     0.007077
      f-3     :     0.009420
 78 C s       :     2.778726  s :     2.778726
      pz      :     1.019675  p :     3.030758
      px      :     1.001047
      py      :     1.010035
      dz2     :     0.057048  d :     0.375942
      dxz     :     0.075503
      dyz     :     0.074263
      dx2y2   :     0.075903
      dxy     :     0.093225
      f0      :     0.003615  f :     0.038437
      f+1     :     0.006799
      f-1     :     0.003497
      f+2     :     0.003286
      f-2     :     0.006405
      f+3     :     0.008267
      f-3     :     0.006568
 79 C s       :     2.778653  s :     2.778653
      pz      :     1.010358  p :     3.025657
      px      :     1.004286
      py      :     1.011013
      dz2     :     0.060321  d :     0.386884
      dxz     :     0.063316
      dyz     :     0.084915
      dx2y2   :     0.095034
      dxy     :     0.083298
      f0      :     0.003977  f :     0.039399
      f+1     :     0.003117
      f-1     :     0.006263
      f+2     :     0.006914
      f-2     :     0.004128
      f+3     :     0.009042
      f-3     :     0.005958
 80 H s       :     0.820301  s :     0.820301
      pz      :     0.017634  p :     0.066652
      px      :     0.027075
      py      :     0.021943
 81 H s       :     0.819247  s :     0.819247
      pz      :     0.032178  p :     0.059089
      px      :     0.013245
      py      :     0.013665
 82 H s       :     0.818035  s :     0.818035
      pz      :     0.016668  p :     0.057138
      px      :     0.020040
      py      :     0.020431
 83 H s       :     0.813955  s :     0.813955
      pz      :     0.024699  p :     0.054846
      px      :     0.015459
      py      :     0.014688
 84 H s       :     0.819370  s :     0.819370
      pz      :     0.021688  p :     0.062151
      px      :     0.026302
      py      :     0.014160
 85 H s       :     0.815551  s :     0.815551
      pz      :     0.034077  p :     0.061925
      px      :     0.013730
      py      :     0.014118
 86 H s       :     0.825995  s :     0.825995
      pz      :     0.021709  p :     0.067832
      px      :     0.019040
      py      :     0.027083
 87 H s       :     0.822881  s :     0.822881
      pz      :     0.029428  p :     0.059660
      px      :     0.015454
      py      :     0.014778
 88 H s       :     0.823435  s :     0.823435
      pz      :     0.028450  p :     0.054370
      px      :     0.011492
      py      :     0.014428
 89 H s       :     0.816046  s :     0.816046
      pz      :     0.020834  p :     0.063858
      px      :     0.029030
      py      :     0.013994


                      *****************************
                      * 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      6.2044     6.0000    -0.2044     3.8761     3.8761    -0.0000
  1 C      6.1884     6.0000    -0.1884     3.8922     3.8922    -0.0000
  2 C      6.1567     6.0000    -0.1567     3.8901     3.8901    -0.0000
  3 C      6.0893     6.0000    -0.0893     3.9291     3.9291    -0.0000
  4 C      6.1344     6.0000    -0.1344     3.8567     3.8567    -0.0000
  5 H      0.8986     1.0000     0.1014     0.9671     0.9671    -0.0000
  6 H      0.9136     1.0000     0.0864     0.9715     0.9715    -0.0000
  7 H      0.9128     1.0000     0.0872     0.9696     0.9696    -0.0000
  8 H      0.9229     1.0000     0.0771     0.9758     0.9758    -0.0000
  9 H      0.9266     1.0000     0.0734     0.9749     0.9749    -0.0000
 10 H      0.9342     1.0000     0.0658     0.9878     0.9878    -0.0000
 11 H      0.9088     1.0000     0.0912     0.9657     0.9657    -0.0000
 12 H      0.9176     1.0000     0.0824     0.9750     0.9750    -0.0000
 13 H      0.9406     1.0000     0.0594     1.0073     1.0073    -0.0000
 14 H      0.9485     1.0000     0.0515     0.9871     0.9871    -0.0000
 15 C      6.1746     6.0000    -0.1746     3.8965     3.8965     0.0000
 16 C      6.1313     6.0000    -0.1313     3.8718     3.8718     0.0000
 17 C      6.1801     6.0000    -0.1801     3.9104     3.9104     0.0000
 18 C      6.1472     6.0000    -0.1472     3.8716     3.8716    -0.0000
 19 C      6.1499     6.0000    -0.1499     3.8872     3.8872    -0.0000
 20 H      0.9182     1.0000     0.0818     0.9762     0.9762     0.0000
 21 H      0.9156     1.0000     0.0844     0.9748     0.9748     0.0000
 22 H      0.9467     1.0000     0.0533     0.9951     0.9951    -0.0000
 23 H      0.9209     1.0000     0.0791     0.9826     0.9826     0.0000
 24 H      0.9304     1.0000     0.0696     0.9799     0.9799     0.0000
 25 H      0.9124     1.0000     0.0876     0.9723     0.9723     0.0000
 26 H      0.8935     1.0000     0.1065     0.9645     0.9645    -0.0000
 27 H      0.9333     1.0000     0.0667     0.9820     0.9820    -0.0000
 28 H      0.9292     1.0000     0.0708     0.9827     0.9827    -0.0000
 29 H      0.9113     1.0000     0.0887     0.9696     0.9696    -0.0000
 30 C      6.1398     6.0000    -0.1398     3.8881     3.8881     0.0000
 31 C      6.1477     6.0000    -0.1477     3.9271     3.9271    -0.0000
 32 C      6.1248     6.0000    -0.1248     3.8661     3.8661    -0.0000
 33 C      6.1979     6.0000    -0.1979     3.9138     3.9138     0.0000
 34 C      6.1620     6.0000    -0.1620     3.9030     3.9030     0.0000
 35 H      0.9321     1.0000     0.0679     0.9818     0.9818    -0.0000
 36 H      0.9112     1.0000     0.0888     0.9772     0.9772     0.0000
 37 H      0.9297     1.0000     0.0703     0.9772     0.9772    -0.0000
 38 H      0.9121     1.0000     0.0879     0.9744     0.9744    -0.0000
 39 H      0.9284     1.0000     0.0716     0.9866     0.9866    -0.0000
 40 H      0.9303     1.0000     0.0697     0.9766     0.9766     0.0000
 41 H      0.9291     1.0000     0.0709     0.9757     0.9757    -0.0000
 42 H      0.9155     1.0000     0.0845     0.9689     0.9689     0.0000
 43 H      0.9226     1.0000     0.0774     0.9732     0.9732     0.0000
 44 H      0.9162     1.0000     0.0838     0.9752     0.9752    -0.0000
 45 C      6.2027     6.0000    -0.2027     3.8905     3.8905    -0.0000
 46 C      6.1380     6.0000    -0.1380     3.8208     3.8208    -0.0000
 47 C      6.1609     6.0000    -0.1609     3.9058     3.9058     0.0000
 48 C      6.1833     6.0000    -0.1833     3.9169     3.9169    -0.0000
 49 C      6.1172     6.0000    -0.1172     3.8745     3.8745    -0.0000
 50 H      0.9005     1.0000     0.0995     0.9674     0.9674    -0.0000
 51 H      0.9330     1.0000     0.0670     0.9764     0.9764    -0.0000
 52 H      0.9096     1.0000     0.0904     0.9704     0.9704    -0.0000
 53 H      0.9582     1.0000     0.0418     0.9898     0.9898    -0.0000
 54 H      0.9072     1.0000     0.0928     0.9798     0.9798     0.0000
 55 H      0.9166     1.0000     0.0834     0.9747     0.9747    -0.0000
 56 H      0.9178     1.0000     0.0822     0.9757     0.9757    -0.0000
 57 H      0.9120     1.0000     0.0880     0.9751     0.9751     0.0000
 58 H      0.9252     1.0000     0.0748     0.9754     0.9754    -0.0000
 59 H      0.9172     1.0000     0.0828     0.9769     0.9769     0.0000
 60 C      6.1818     6.0000    -0.1818     3.9047     3.9047     0.0000
 61 C      6.1377     6.0000    -0.1377     3.9019     3.9019     0.0000
 62 C      6.1185     6.0000    -0.1185     3.8847     3.8847     0.0000
 63 C      6.2442     6.0000    -0.2442     3.8605     3.8605     0.0000
 64 C      6.1553     6.0000    -0.1553     3.8589     3.8589     0.0000
 65 H      0.9157     1.0000     0.0843     0.9720     0.9720     0.0000
 66 H      0.9101     1.0000     0.0899     0.9784     0.9784     0.0000
 67 H      0.9257     1.0000     0.0743     0.9800     0.9800     0.0000
 68 H      0.9087     1.0000     0.0913     0.9775     0.9775     0.0000
 69 H      0.8999     1.0000     0.1001     0.9737     0.9737     0.0000
 70 H      0.9357     1.0000     0.0643     0.9824     0.9824    -0.0000
 71 H      0.9250     1.0000     0.0750     0.9746     0.9746     0.0000
 72 H      0.9094     1.0000     0.0906     0.9664     0.9664     0.0000
 73 H      0.9055     1.0000     0.0945     0.9699     0.9699     0.0000
 74 H      0.9165     1.0000     0.0835     0.9778     0.9778     0.0000
 75 C      6.1608     6.0000    -0.1608     3.9039     3.9039    -0.0000
 76 C      6.1747     6.0000    -0.1747     3.9390     3.9390     0.0000
 77 C      6.1094     6.0000    -0.1094     3.9036     3.9036     0.0000
 78 C      6.2263     6.0000    -0.2263     3.9090     3.9090     0.0000
 79 C      6.0187     6.0000    -0.0187     3.7772     3.7772     0.0000
 80 H      0.9204     1.0000     0.0796     0.9789     0.9789    -0.0000
 81 H      0.9164     1.0000     0.0836     0.9713     0.9713    -0.0000
 82 H      0.9233     1.0000     0.0767     0.9824     0.9824    -0.0000
 83 H      0.9132     1.0000     0.0868     0.9728     0.9728     0.0000
 84 H      0.9064     1.0000     0.0936     0.9758     0.9758     0.0000
 85 H      0.9253     1.0000     0.0747     0.9849     0.9849     0.0000
 86 H      0.9139     1.0000     0.0861     0.9803     0.9803     0.0000
 87 H      0.9196     1.0000     0.0804     0.9734     0.9734     0.0000
 88 H      0.9381     1.0000     0.0619     0.9841     0.9841     0.0000
 89 H      1.0531     1.0000    -0.0531     1.0614     1.0614     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9919 B(  0-C ,  4-C ) :   0.9487 B(  0-C ,  5-H ) :   0.9802 
B(  0-C ,  6-H ) :   0.9903 B(  1-C ,  2-C ) :   0.9609 B(  1-C ,  7-H ) :   0.9920 
B(  1-C ,  8-H ) :   0.9907 B(  2-C ,  3-C ) :   0.9906 B(  2-C ,  9-H ) :   0.9943 
B(  2-C , 10-H ) :   0.9934 B(  3-C ,  4-C ) :   0.9780 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9899 B(  4-C , 13-H ) :   0.9964 B(  4-C , 14-H ) :   0.9924 
B( 15-C , 16-C ) :   0.9695 B( 15-C , 19-C ) :   0.9659 B( 15-C , 20-H ) :   0.9910 
B( 15-C , 21-H ) :   0.9931 B( 16-C , 17-C ) :   0.9657 B( 16-C , 22-H ) :   0.9947 
B( 16-C , 23-H ) :   0.9931 B( 17-C , 18-C ) :   0.9753 B( 17-C , 24-H ) :   0.9992 
B( 17-C , 25-H ) :   0.9866 B( 18-C , 19-C ) :   0.9566 B( 18-C , 26-H ) :   0.9862 
B( 18-C , 27-H ) :   0.9915 B( 19-C , 28-H ) :   0.9995 B( 19-C , 29-H ) :   0.9877 
B( 30-C , 31-C ) :   0.9813 B( 30-C , 34-C ) :   0.9659 B( 30-C , 35-H ) :   0.9971 
B( 30-C , 36-H ) :   0.9872 B( 31-C , 32-C ) :   0.9768 B( 31-C , 37-H ) :   0.9986 
B( 31-C , 38-H ) :   0.9910 B( 32-C , 33-C ) :   0.9632 B( 32-C , 39-H ) :   0.9936 
B( 32-C , 40-H ) :   0.9877 B( 33-C , 34-C ) :   0.9800 B( 33-C , 41-H ) :   0.9991 
B( 33-C , 42-H ) :   0.9902 B( 34-C , 43-H ) :   0.9947 B( 34-C , 44-H ) :   0.9941 
B( 45-C , 46-C ) :   0.9531 B( 45-C , 49-C ) :   0.9670 B( 45-C , 50-H ) :   0.9881 
B( 45-C , 51-H ) :   0.9982 B( 46-C , 47-C ) :   0.9459 B( 46-C , 52-H ) :   0.9926 
B( 46-C , 53-H ) :   1.0041 B( 47-C , 48-C ) :   0.9833 B( 47-C , 54-H ) :   0.9956 
B( 47-C , 55-H ) :   0.9920 B( 48-C , 49-C ) :   0.9737 B( 48-C , 56-H ) :   0.9975 
B( 48-C , 57-H ) :   0.9897 B( 49-C , 58-H ) :   1.0029 B( 49-C , 59-H ) :   0.9878 
B( 60-C , 61-C ) :   0.9858 B( 60-C , 64-C ) :   0.9595 B( 60-C , 65-H ) :   0.9930 
B( 60-C , 66-H ) :   0.9924 B( 61-C , 62-C ) :   0.9845 B( 61-C , 67-H ) :   0.9851 
B( 61-C , 68-H ) :   0.9855 B( 62-C , 63-C ) :   0.9464 B( 62-C , 69-H ) :   0.9870 
B( 62-C , 70-H ) :   1.0055 B( 63-C , 64-C ) :   0.9647 B( 63-C , 71-H ) :   0.9918 
B( 63-C , 72-H ) :   0.9937 B( 64-C , 73-H ) :   0.9858 B( 64-C , 74-H ) :   0.9997 
B( 75-C , 76-C ) :   0.9778 B( 75-C , 79-C ) :   0.9377 B( 75-C , 80-H ) :   1.0020 
B( 75-C , 81-H ) :   0.9967 B( 76-C , 77-C ) :   0.9971 B( 76-C , 82-H ) :   0.9911 
B( 76-C , 83-H ) :   0.9904 B( 77-C , 78-C ) :   0.9685 B( 77-C , 84-H ) :   0.9846 
B( 77-C , 85-H ) :   0.9927 B( 78-C , 79-C ) :   0.9460 B( 78-C , 86-H ) :   0.9921 
B( 78-C , 87-H ) :   0.9988 B( 79-C , 88-H ) :   0.9867 B( 79-C , 89-H ) :   0.9999 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.850 sec
Sum of individual times     ....     241.569 sec  ( 98.3%)

Fock matrix formation       ....     226.969 sec  ( 92.3%)
  Split-RI-J                ....      21.969 sec  (  9.7% of F)
  Chain of spheres X        ....     204.041 sec  ( 89.9% of F)
Diagonalization             ....       2.411 sec  (  1.0%)
Density matrix formation    ....       0.327 sec  (  0.1%)
Population analysis         ....       0.655 sec  (  0.3%)
Initial guess               ....       2.184 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       2.034 sec  (  0.8%)
SOSCF solution              ....       1.526 sec  (  0.6%)

Maximum memory used throughout the entire SCF-calculation: 305.4 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 (    0.131 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.922 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 (    1.802 sec)
  Aux angular momentum 1               ... done (    2.696 sec)
  Aux angular momentum 2               ... done (    2.939 sec)
  Aux angular momentum 3               ... done (    1.892 sec)
  Aux angular momentum 4               ... done (    0.791 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.605 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     0.905 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     5.793 sec

  Phase 2 completed in     7.309 sec
RI-Integral transformation completed in    17.923 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 =  1266.799 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079515144 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                  ...    24035
Total number of batches                      ...      414
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4098.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6338e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4682e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.8114e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5722e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.8276e-04 (   9.9 sec)
     CP-SCF ITERATION   5:   9.3149e-05 (   9.8 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                  ...   400952
Total number of batches                      ...     6311
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4455
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 :   -0.212389
   1 C :   -0.197083
   2 C :   -0.165256
   3 C :   -0.098585
   4 C :   -0.143076
   5 H :    0.105745
   6 H :    0.090169
   7 H :    0.091475
   8 H :    0.081662
   9 H :    0.077726
  10 H :    0.070475
  11 H :    0.095702
  12 H :    0.086900
  13 H :    0.063697
  14 H :    0.055450
  15 C :   -0.183141
  16 C :   -0.138556
  17 C :   -0.188304
  18 C :   -0.155648
  19 C :   -0.158487
  20 H :    0.085878
  21 H :    0.088455
  22 H :    0.056924
  23 H :    0.083070
  24 H :    0.073438
  25 H :    0.091722
  26 H :    0.110723
  27 H :    0.070953
  28 H :    0.074860
  29 H :    0.092895
  30 C :   -0.147354
  31 C :   -0.155645
  32 C :   -0.132777
  33 C :   -0.205448
  34 C :   -0.169753
  35 H :    0.071677
  36 H :    0.092673
  37 H :    0.074160
  38 H :    0.091910
  39 H :    0.075179
  40 H :    0.073629
  41 H :    0.075081
  42 H :    0.088565
  43 H :    0.081276
  44 H :    0.087656
  45 C :   -0.210589
  46 C :   -0.145174
  47 C :   -0.168667
  48 C :   -0.190673
  49 C :   -0.125299
  50 H :    0.103446
  51 H :    0.071164
  52 H :    0.094323
  53 H :    0.045598
  54 H :    0.096495
  55 H :    0.087118
  56 H :    0.085933
  57 H :    0.091677
  58 H :    0.078767
  59 H :    0.086524
  60 C :   -0.189550
  61 C :   -0.145720
  62 C :   -0.126184
  63 C :   -0.252776
  64 C :   -0.162741
  65 H :    0.088114
  66 H :    0.093726
  67 H :    0.078211
  68 H :    0.095178
  69 H :    0.104090
  70 H :    0.068197
  71 H :    0.079000
  72 H :    0.094666
  73 H :    0.098484
  74 H :    0.087473
  75 C :   -0.168800
  76 C :   -0.182351
  77 C :   -0.117364
  78 C :   -0.233757
  79 C :   -0.025544
  80 H :    0.083484
  81 H :    0.087471
  82 H :    0.080555
  83 H :    0.090775
  84 H :    0.097446
  85 H :    0.078594
  86 H :    0.090038
  87 H :    0.084315
  88 H :    0.066346
  89 H :   -0.050240
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.251138
   1 C :   -0.264283
   2 C :   -0.271778
   3 C :   -0.251844
   4 C :   -0.244068
   5 H :    0.135352
   6 H :    0.120374
   7 H :    0.129349
   8 H :    0.131623
   9 H :    0.134663
  10 H :    0.124534
  11 H :    0.122202
  12 H :    0.129259
  13 H :    0.132890
  14 H :    0.130164
  15 C :   -0.235327
  16 C :   -0.230683
  17 C :   -0.240483
  18 C :   -0.259539
  19 C :   -0.256787
  20 H :    0.121526
  21 H :    0.116397
  22 H :    0.116738
  23 H :    0.112825
  24 H :    0.112846
  25 H :    0.120751
  26 H :    0.130917
  27 H :    0.136899
  28 H :    0.119549
  29 H :    0.124243
  30 C :   -0.228368
  31 C :   -0.254083
  32 C :   -0.272482
  33 C :   -0.267837
  34 C :   -0.257094
  35 H :    0.118571
  36 H :    0.119907
  37 H :    0.128355
  38 H :    0.128129
  39 H :    0.129860
  40 H :    0.134151
  41 H :    0.126824
  42 H :    0.132961
  43 H :    0.125500
  44 H :    0.129263
  45 C :   -0.252750
  46 C :   -0.259008
  47 C :   -0.215282
  48 C :   -0.238225
  49 C :   -0.248285
  50 H :    0.125043
  51 H :    0.125530
  52 H :    0.117715
  53 H :    0.123431
  54 H :    0.108167
  55 H :    0.121760
  56 H :    0.121447
  57 H :    0.119583
  58 H :    0.127080
  59 H :    0.119339
  60 C :   -0.250702
  61 C :   -0.239221
  62 C :   -0.234575
  63 C :   -0.264122
  64 C :   -0.250686
  65 H :    0.127495
  66 H :    0.122155
  67 H :    0.126578
  68 H :    0.125205
  69 H :    0.107218
  70 H :    0.125126
  71 H :    0.122572
  72 H :    0.121424
  73 H :    0.125978
  74 H :    0.129930
  75 C :   -0.258726
  76 C :   -0.246968
  77 C :   -0.228214
  78 C :   -0.227499
  79 C :   -0.234223
  80 H :    0.114668
  81 H :    0.123263
  82 H :    0.126558
  83 H :    0.132856
  84 H :    0.120296
  85 H :    0.124255
  86 H :    0.108019
  87 H :    0.119162
  88 H :    0.123964
  89 H :    0.121836

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788773  s :     2.788773
      pz      :     0.997956  p :     3.006998
      px      :     1.004078
      py      :     1.004964
      dz2     :     0.081547  d :     0.410728
      dxz     :     0.098520
      dyz     :     0.087591
      dx2y2   :     0.068135
      dxy     :     0.074934
      f0      :     0.009888  f :     0.044639
      f+1     :     0.005305
      f-1     :     0.007278
      f+2     :     0.004780
      f-2     :     0.005911
      f+3     :     0.005083
      f-3     :     0.006395
  1 C s       :     2.767595  s :     2.767595
      pz      :     1.007600  p :     3.002947
      px      :     0.990333
      py      :     1.005015
      dz2     :     0.088290  d :     0.443379
      dxz     :     0.074578
      dyz     :     0.114493
      dx2y2   :     0.092824
      dxy     :     0.073194
      f0      :     0.009541  f :     0.050362
      f+1     :     0.007483
      f-1     :     0.006886
      f+2     :     0.004273
      f-2     :     0.009548
      f+3     :     0.005553
      f-3     :     0.007078
  2 C s       :     2.750621  s :     2.750621
      pz      :     1.012791  p :     3.001848
      px      :     1.002921
      py      :     0.986136
      dz2     :     0.116301  d :     0.465228
      dxz     :     0.102174
      dyz     :     0.093714
      dx2y2   :     0.085639
      dxy     :     0.067400
      f0      :     0.010947  f :     0.054081
      f+1     :     0.006917
      f-1     :     0.010016
      f+2     :     0.008820
      f-2     :     0.007467
      f+3     :     0.006744
      f-3     :     0.003170
  3 C s       :     2.758972  s :     2.758972
      pz      :     1.005886  p :     3.005681
      px      :     1.002374
      py      :     0.997421
      dz2     :     0.088773  d :     0.436527
      dxz     :     0.077501
      dyz     :     0.081876
      dx2y2   :     0.099307
      dxy     :     0.089069
      f0      :     0.004709  f :     0.050664
      f+1     :     0.007878
      f-1     :     0.008618
      f+2     :     0.009103
      f-2     :     0.005918
      f+3     :     0.005959
      f-3     :     0.008479
  4 C s       :     2.793366  s :     2.793366
      pz      :     0.992488  p :     2.992359
      px      :     1.003385
      py      :     0.996486
      dz2     :     0.104198  d :     0.414341
      dxz     :     0.063249
      dyz     :     0.100536
      dx2y2   :     0.050306
      dxy     :     0.096051
      f0      :     0.006863  f :     0.044002
      f+1     :     0.006826
      f-1     :     0.009881
      f+2     :     0.004408
      f-2     :     0.006858
      f+3     :     0.004187
      f-3     :     0.004979
  5 H s       :     0.806571  s :     0.806571
      pz      :     0.015810  p :     0.058077
      px      :     0.020178
      py      :     0.022089
  6 H s       :     0.815313  s :     0.815313
      pz      :     0.019124  p :     0.064313
      px      :     0.031123
      py      :     0.014067
  7 H s       :     0.805107  s :     0.805107
      pz      :     0.023258  p :     0.065544
      px      :     0.019794
      py      :     0.022492
  8 H s       :     0.809441  s :     0.809441
      pz      :     0.012958  p :     0.058936
      px      :     0.033596
      py      :     0.012381
  9 H s       :     0.806859  s :     0.806859
      pz      :     0.013482  p :     0.058479
      px      :     0.016697
      py      :     0.028300
 10 H s       :     0.808524  s :     0.808524
      pz      :     0.018503  p :     0.066942
      px      :     0.032685
      py      :     0.015754
 11 H s       :     0.807820  s :     0.807820
      pz      :     0.015266  p :     0.069978
      px      :     0.036054
      py      :     0.018658
 12 H s       :     0.805273  s :     0.805273
      pz      :     0.028088  p :     0.065468
      px      :     0.021462
      py      :     0.015918
 13 H s       :     0.807093  s :     0.807093
      pz      :     0.011626  p :     0.060017
      px      :     0.032311
      py      :     0.016080
 14 H s       :     0.810779  s :     0.810779
      pz      :     0.015238  p :     0.059058
      px      :     0.023077
      py      :     0.020742
 15 C s       :     2.760728  s :     2.760728
      pz      :     0.994344  p :     3.002320
      px      :     1.010924
      py      :     0.997052
      dz2     :     0.070548  d :     0.424162
      dxz     :     0.102764
      dyz     :     0.093217
      dx2y2   :     0.080858
      dxy     :     0.076776
      f0      :     0.006898  f :     0.048117
      f+1     :     0.004741
      f-1     :     0.010333
      f+2     :     0.007203
      f-2     :     0.005778
      f+3     :     0.005373
      f-3     :     0.007792
 16 C s       :     2.763039  s :     2.763039
      pz      :     0.991577  p :     3.003478
      px      :     1.017058
      py      :     0.994843
      dz2     :     0.105508  d :     0.416889
      dxz     :     0.065240
      dyz     :     0.095170
      dx2y2   :     0.066502
      dxy     :     0.084469
      f0      :     0.006627  f :     0.047277
      f+1     :     0.008588
      f-1     :     0.010576
      f+2     :     0.005238
      f-2     :     0.006356
      f+3     :     0.005884
      f-3     :     0.004006
 17 C s       :     2.754239  s :     2.754239
      pz      :     0.987616  p :     3.000961
      px      :     1.009193
      py      :     1.004151
      dz2     :     0.084315  d :     0.435784
      dxz     :     0.093164
      dyz     :     0.102745
      dx2y2   :     0.081092
      dxy     :     0.074469
      f0      :     0.010632  f :     0.049499
      f+1     :     0.005689
      f-1     :     0.007725
      f+2     :     0.006016
      f-2     :     0.006950
      f+3     :     0.006266
      f-3     :     0.006221
 18 C s       :     2.750458  s :     2.750458
      pz      :     1.011163  p :     2.999001
      px      :     0.992694
      py      :     0.995143
      dz2     :     0.080550  d :     0.455427
      dxz     :     0.083071
      dyz     :     0.117918
      dx2y2   :     0.093561
      dxy     :     0.080325
      f0      :     0.010866  f :     0.054653
      f+1     :     0.006558
      f-1     :     0.007398
      f+2     :     0.005094
      f-2     :     0.011281
      f+3     :     0.005705
      f-3     :     0.007750
 19 C s       :     2.745950  s :     2.745950
      pz      :     1.001726  p :     3.000161
      px      :     1.007702
      py      :     0.990732
      dz2     :     0.120207  d :     0.456844
      dxz     :     0.085521
      dyz     :     0.104455
      dx2y2   :     0.069150
      dxy     :     0.077510
      f0      :     0.011004  f :     0.053832
      f+1     :     0.007141
      f-1     :     0.009850
      f+2     :     0.010191
      f-2     :     0.006923
      f+3     :     0.006015
      f-3     :     0.002707
 20 H s       :     0.809671  s :     0.809671
      pz      :     0.018488  p :     0.068803
      px      :     0.032325
      py      :     0.017990
 21 H s       :     0.815671  s :     0.815671
      pz      :     0.026958  p :     0.067931
      px      :     0.025475
      py      :     0.015498
 22 H s       :     0.815770  s :     0.815770
      pz      :     0.016411  p :     0.067492
      px      :     0.022936
      py      :     0.028145
 23 H s       :     0.816215  s :     0.816215
      pz      :     0.016868  p :     0.070959
      px      :     0.036839
      py      :     0.017252
 24 H s       :     0.814937  s :     0.814937
      pz      :     0.020538  p :     0.072217
      px      :     0.023185
      py      :     0.028493
 25 H s       :     0.813383  s :     0.813383
      pz      :     0.018948  p :     0.065866
      px      :     0.032672
      py      :     0.014246
 26 H s       :     0.806498  s :     0.806498
      pz      :     0.015381  p :     0.062585
      px      :     0.034027
      py      :     0.013177
 27 H s       :     0.797791  s :     0.797791
      pz      :     0.021725  p :     0.065310
      px      :     0.019662
      py      :     0.023923
 28 H s       :     0.807374  s :     0.807374
      pz      :     0.020112  p :     0.073077
      px      :     0.035585
      py      :     0.017381
 29 H s       :     0.813163  s :     0.813163
      pz      :     0.013271  p :     0.062595
      px      :     0.019724
      py      :     0.029600
 30 C s       :     2.772166  s :     2.772166
      pz      :     1.006924  p :     2.994191
      px      :     0.994135
      py      :     0.993132
      dz2     :     0.049451  d :     0.415804
      dxz     :     0.094023
      dyz     :     0.092645
      dx2y2   :     0.101885
      dxy     :     0.077800
      f0      :     0.003551  f :     0.046207
      f+1     :     0.006631
      f-1     :     0.007147
      f+2     :     0.007783
      f-2     :     0.003594
      f+3     :     0.009725
      f-3     :     0.007777
 31 C s       :     2.760463  s :     2.760463
      pz      :     0.993318  p :     2.988134
      px      :     0.990324
      py      :     1.004492
      dz2     :     0.049982  d :     0.454020
      dxz     :     0.086193
      dyz     :     0.119977
      dx2y2   :     0.103079
      dxy     :     0.094788
      f0      :     0.003612  f :     0.051466
      f+1     :     0.008000
      f-1     :     0.007510
      f+2     :     0.005880
      f-2     :     0.006901
      f+3     :     0.007802
      f-3     :     0.011760
 32 C s       :     2.749456  s :     2.749456
      pz      :     0.985677  p :     2.995898
      px      :     0.988549
      py      :     1.021672
      dz2     :     0.119174  d :     0.472116
      dxz     :     0.038090
      dyz     :     0.084644
      dx2y2   :     0.130233
      dxy     :     0.099976
      f0      :     0.007719  f :     0.055013
      f+1     :     0.003511
      f-1     :     0.005998
      f+2     :     0.008507
      f-2     :     0.009050
      f+3     :     0.009862
      f-3     :     0.010366
 33 C s       :     2.752051  s :     2.752051
      pz      :     1.000854  p :     2.997884
      px      :     1.013687
      py      :     0.983343
      dz2     :     0.061879  d :     0.464819
      dxz     :     0.089211
      dyz     :     0.120791
      dx2y2   :     0.085803
      dxy     :     0.107134
      f0      :     0.005119  f :     0.053083
      f+1     :     0.009160
      f-1     :     0.007310
      f+2     :     0.005840
      f-2     :     0.007924
      f+3     :     0.009761
      f-3     :     0.007968
 34 C s       :     2.761647  s :     2.761647
      pz      :     0.999140  p :     2.989106
      px      :     0.993688
      py      :     0.996278
      dz2     :     0.123518  d :     0.454865
      dxz     :     0.048278
      dyz     :     0.071905
      dx2y2   :     0.109345
      dxy     :     0.101820
      f0      :     0.006479  f :     0.051476
      f+1     :     0.005884
      f-1     :     0.005078
      f+2     :     0.009909
      f-2     :     0.006428
      f+3     :     0.009343
      f-3     :     0.008354
 35 H s       :     0.811462  s :     0.811462
      pz      :     0.025836  p :     0.069967
      px      :     0.027520
      py      :     0.016611
 36 H s       :     0.816676  s :     0.816676
      pz      :     0.028904  p :     0.063417
      px      :     0.013784
      py      :     0.020728
 37 H s       :     0.807334  s :     0.807334
      pz      :     0.025271  p :     0.064311
      px      :     0.021969
      py      :     0.017071
 38 H s       :     0.812957  s :     0.812957
      pz      :     0.025002  p :     0.058914
      px      :     0.012558
      py      :     0.021354
 39 H s       :     0.807932  s :     0.807932
      pz      :     0.014536  p :     0.062208
      px      :     0.034936
      py      :     0.012736
 40 H s       :     0.807508  s :     0.807508
      pz      :     0.033590  p :     0.058341
      px      :     0.012467
      py      :     0.012284
 41 H s       :     0.808064  s :     0.808064
      pz      :     0.023562  p :     0.065112
      px      :     0.020268
      py      :     0.021281
 42 H s       :     0.809765  s :     0.809765
      pz      :     0.023066  p :     0.057274
      px      :     0.013505
      py      :     0.020703
 43 H s       :     0.812490  s :     0.812490
      pz      :     0.034935  p :     0.062010
      px      :     0.013181
      py      :     0.013893
 44 H s       :     0.811314  s :     0.811314
      pz      :     0.013027  p :     0.059423
      px      :     0.031268
      py      :     0.015128
 45 C s       :     2.772395  s :     2.772395
      pz      :     0.992648  p :     3.005289
      px      :     1.007913
      py      :     1.004729
      dz2     :     0.087438  d :     0.426542
      dxz     :     0.063599
      dyz     :     0.107558
      dx2y2   :     0.100386
      dxy     :     0.067561
      f0      :     0.007685  f :     0.048523
      f+1     :     0.006581
      f-1     :     0.008080
      f+2     :     0.004499
      f-2     :     0.007362
      f+3     :     0.007819
      f-3     :     0.006496
 46 C s       :     2.765217  s :     2.765217
      pz      :     0.984605  p :     3.008247
      px      :     1.016208
      py      :     1.007434
      dz2     :     0.089295  d :     0.437633
      dxz     :     0.094076
      dyz     :     0.100237
      dx2y2   :     0.073625
      dxy     :     0.080399
      f0      :     0.008438  f :     0.047911
      f+1     :     0.004809
      f-1     :     0.008673
      f+2     :     0.008955
      f-2     :     0.005148
      f+3     :     0.005474
      f-3     :     0.006415
 47 C s       :     2.789167  s :     2.789167
      pz      :     0.993528  p :     3.006108
      px      :     1.028122
      py      :     0.984458
      dz2     :     0.090490  d :     0.379774
      dxz     :     0.061206
      dyz     :     0.090139
      dx2y2   :     0.066188
      dxy     :     0.071751
      f0      :     0.006468  f :     0.040232
      f+1     :     0.007144
      f-1     :     0.007951
      f+2     :     0.004156
      f-2     :     0.005511
      f+3     :     0.004938
      f-3     :     0.004065
 48 C s       :     2.785605  s :     2.785605
      pz      :     0.997207  p :     3.001668
      px      :     1.022350
      py      :     0.982112
      dz2     :     0.073675  d :     0.407382
      dxz     :     0.098404
      dyz     :     0.089391
      dx2y2   :     0.077592
      dxy     :     0.068320
      f0      :     0.006718  f :     0.043570
      f+1     :     0.004963
      f-1     :     0.008022
      f+2     :     0.007673
      f-2     :     0.005580
      f+3     :     0.004467
      f-3     :     0.006147
 49 C s       :     2.770176  s :     2.770176
      pz      :     0.994492  p :     3.000508
      px      :     1.009677
      py      :     0.996339
      dz2     :     0.115142  d :     0.429967
      dxz     :     0.076965
      dyz     :     0.096273
      dx2y2   :     0.068370
      dxy     :     0.073217
      f0      :     0.008729  f :     0.047634
      f+1     :     0.006623
      f-1     :     0.008648
      f+2     :     0.008937
      f-2     :     0.006399
      f+3     :     0.005411
      f-3     :     0.002887
 50 H s       :     0.811554  s :     0.811554
      pz      :     0.028831  p :     0.063403
      px      :     0.018415
      py      :     0.016157
 51 H s       :     0.808696  s :     0.808696
      pz      :     0.014369  p :     0.065775
      px      :     0.036189
      py      :     0.015216
 52 H s       :     0.813706  s :     0.813706
      pz      :     0.017571  p :     0.068579
      px      :     0.024012
      py      :     0.026996
 53 H s       :     0.811489  s :     0.811489
      pz      :     0.021506  p :     0.065079
      px      :     0.028428
      py      :     0.015146
 54 H s       :     0.818694  s :     0.818694
      pz      :     0.019240  p :     0.073138
      px      :     0.024159
      py      :     0.029740
 55 H s       :     0.816236  s :     0.816236
      pz      :     0.013075  p :     0.062004
      px      :     0.034232
      py      :     0.014696
 56 H s       :     0.815170  s :     0.815170
      pz      :     0.026304  p :     0.063383
      px      :     0.023815
      py      :     0.013265
 57 H s       :     0.816675  s :     0.816675
      pz      :     0.017378  p :     0.063742
      px      :     0.029922
      py      :     0.016441
 58 H s       :     0.808351  s :     0.808351
      pz      :     0.015854  p :     0.064569
      px      :     0.033718
      py      :     0.014998
 59 H s       :     0.815175  s :     0.815175
      pz      :     0.014708  p :     0.065486
      px      :     0.020323
      py      :     0.030455
 60 C s       :     2.783762  s :     2.783762
      pz      :     1.012191  p :     2.997913
      px      :     0.997731
      py      :     0.987991
      dz2     :     0.083928  d :     0.424492
      dxz     :     0.065357
      dyz     :     0.065688
      dx2y2   :     0.104265
      dxy     :     0.105254
      f0      :     0.005734  f :     0.044535
      f+1     :     0.004699
      f-1     :     0.002932
      f+2     :     0.006440
      f-2     :     0.005889
      f+3     :     0.008005
      f-3     :     0.010834
 61 C s       :     2.789435  s :     2.789435
      pz      :     1.006545  p :     2.992725
      px      :     0.994491
      py      :     0.991690
      dz2     :     0.088719  d :     0.413289
      dxz     :     0.063654
      dyz     :     0.060969
      dx2y2   :     0.094559
      dxy     :     0.105388
      f0      :     0.006561  f :     0.043772
      f+1     :     0.003806
      f-1     :     0.003500
      f+2     :     0.006377
      f-2     :     0.005325
      f+3     :     0.008787
      f-3     :     0.009416
 62 C s       :     2.767829  s :     2.767829
      pz      :     1.021390  p :     3.009609
      px      :     0.998993
      py      :     0.989226
      dz2     :     0.083302  d :     0.411980
      dxz     :     0.068278
      dyz     :     0.057156
      dx2y2   :     0.101765
      dxy     :     0.101479
      f0      :     0.008334  f :     0.045157
      f+1     :     0.002901
      f-1     :     0.003887
      f+2     :     0.005699
      f-2     :     0.005381
      f+3     :     0.010717
      f-3     :     0.008239
 63 C s       :     2.775736  s :     2.775736
      pz      :     1.011335  p :     3.007932
      px      :     1.004438
      py      :     0.992159
      dz2     :     0.049260  d :     0.433719
      dxz     :     0.062598
      dyz     :     0.113197
      dx2y2   :     0.106033
      dxy     :     0.102632
      f0      :     0.004649  f :     0.046734
      f+1     :     0.004477
      f-1     :     0.005698
      f+2     :     0.006180
      f-2     :     0.005880
      f+3     :     0.010889
      f-3     :     0.008962
 64 C s       :     2.781157  s :     2.781157
      pz      :     1.006779  p :     3.001077
      px      :     0.995967
      py      :     0.998331
      dz2     :     0.058507  d :     0.422253
      dxz     :     0.104321
      dyz     :     0.061152
      dx2y2   :     0.099128
      dxy     :     0.099146
      f0      :     0.004883  f :     0.046199
      f+1     :     0.005738
      f-1     :     0.004353
      f+2     :     0.005617
      f-2     :     0.006154
      f+3     :     0.008867
      f-3     :     0.010586
 65 H s       :     0.812335  s :     0.812335
      pz      :     0.033604  p :     0.060169
      px      :     0.013237
      py      :     0.013328
 66 H s       :     0.815193  s :     0.815193
      pz      :     0.019212  p :     0.062653
      px      :     0.015463
      py      :     0.027978
 67 H s       :     0.811825  s :     0.811825
      pz      :     0.035375  p :     0.061597
      px      :     0.012656
      py      :     0.013566
 68 H s       :     0.814223  s :     0.814223
      pz      :     0.019581  p :     0.060571
      px      :     0.021715
      py      :     0.019275
 69 H s       :     0.818886  s :     0.818886
      pz      :     0.023607  p :     0.073897
      px      :     0.030857
      py      :     0.019433
 70 H s       :     0.805803  s :     0.805803
      pz      :     0.036606  p :     0.069071
      px      :     0.016237
      py      :     0.016227
 71 H s       :     0.814684  s :     0.814684
      pz      :     0.029412  p :     0.062744
      px      :     0.013780
      py      :     0.019551
 72 H s       :     0.816137  s :     0.816137
      pz      :     0.025870  p :     0.062439
      px      :     0.013185
      py      :     0.023384
 73 H s       :     0.813721  s :     0.813721
      pz      :     0.030763  p :     0.060300
      px      :     0.017280
      py      :     0.012258
 74 H s       :     0.808874  s :     0.808874
      pz      :     0.026349  p :     0.061196
      px      :     0.021665
      py      :     0.013182
 75 C s       :     2.751097  s :     2.751097
      pz      :     1.006853  p :     3.005767
      px      :     1.007585
      py      :     0.991329
      dz2     :     0.116365  d :     0.451125
      dxz     :     0.058549
      dyz     :     0.072156
      dx2y2   :     0.086675
      dxy     :     0.117381
      f0      :     0.006747  f :     0.050736
      f+1     :     0.006251
      f-1     :     0.005092
      f+2     :     0.008398
      f-2     :     0.007033
      f+3     :     0.007208
      f-3     :     0.010006
 76 C s       :     2.771341  s :     2.771341
      pz      :     1.007514  p :     2.991445
      px      :     0.998670
      py      :     0.985261
      dz2     :     0.072316  d :     0.435927
      dxz     :     0.087688
      dyz     :     0.080057
      dx2y2   :     0.076670
      dxy     :     0.119196
      f0      :     0.004767  f :     0.048256
      f+1     :     0.008209
      f-1     :     0.004663
      f+2     :     0.004957
      f-2     :     0.008693
      f+3     :     0.007747
      f-3     :     0.009220
 77 C s       :     2.776871  s :     2.776871
      pz      :     1.013021  p :     3.004592
      px      :     1.003318
      py      :     0.988253
      dz2     :     0.072171  d :     0.401852
      dxz     :     0.078860
      dyz     :     0.057010
      dx2y2   :     0.094662
      dxy     :     0.099149
      f0      :     0.007538  f :     0.044900
      f+1     :     0.002944
      f-1     :     0.003745
      f+2     :     0.005077
      f-2     :     0.007310
      f+3     :     0.008075
      f-3     :     0.010211
 78 C s       :     2.776995  s :     2.776995
      pz      :     1.011773  p :     3.004387
      px      :     0.991471
      py      :     1.001143
      dz2     :     0.062555  d :     0.401988
      dxz     :     0.080664
      dyz     :     0.079472
      dx2y2   :     0.080542
      dxy     :     0.098754
      f0      :     0.004414  f :     0.044129
      f+1     :     0.007551
      f-1     :     0.004279
      f+2     :     0.004018
      f-2     :     0.007379
      f+3     :     0.009075
      f-3     :     0.007411
 79 C s       :     2.776923  s :     2.776923
      pz      :     1.002521  p :     2.998849
      px      :     0.995143
      py      :     1.001185
      dz2     :     0.065953  d :     0.413262
      dxz     :     0.069152
      dyz     :     0.089629
      dx2y2   :     0.100253
      dxy     :     0.088275
      f0      :     0.004792  f :     0.045189
      f+1     :     0.003841
      f-1     :     0.007121
      f+2     :     0.007763
      f-2     :     0.004929
      f+3     :     0.009828
      f-3     :     0.006915
 80 H s       :     0.812997  s :     0.812997
      pz      :     0.019071  p :     0.072335
      px      :     0.029368
      py      :     0.023896
 81 H s       :     0.811981  s :     0.811981
      pz      :     0.035000  p :     0.064756
      px      :     0.014626
      py      :     0.015130
 82 H s       :     0.810722  s :     0.810722
      pz      :     0.018268  p :     0.062719
      px      :     0.021974
      py      :     0.022478
 83 H s       :     0.806725  s :     0.806725
      pz      :     0.027036  p :     0.060420
      px      :     0.017045
      py      :     0.016339
 84 H s       :     0.812102  s :     0.812102
      pz      :     0.023521  p :     0.067602
      px      :     0.028527
      py      :     0.015554
 85 H s       :     0.808255  s :     0.808255
      pz      :     0.036844  p :     0.067490
      px      :     0.015162
      py      :     0.015483
 86 H s       :     0.818543  s :     0.818543
      pz      :     0.023453  p :     0.073438
      px      :     0.020645
      py      :     0.029339
 87 H s       :     0.815424  s :     0.815424
      pz      :     0.032015  p :     0.065414
      px      :     0.017036
      py      :     0.016363
 88 H s       :     0.815865  s :     0.815865
      pz      :     0.031081  p :     0.060171
      px      :     0.012936
      py      :     0.016155
 89 H s       :     0.808260  s :     0.808260
      pz      :     0.022717  p :     0.069904
      px      :     0.031632
      py      :     0.015555


                      *****************************
                      * 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      6.2124     6.0000    -0.2124     3.9945     3.6533     0.3412
  1 C      6.1971     6.0000    -0.1971     4.0065     3.6755     0.3310
  2 C      6.1653     6.0000    -0.1653     4.0015     3.6800     0.3215
  3 C      6.0986     6.0000    -0.0986     4.0354     3.7172     0.3182
  4 C      6.1431     6.0000    -0.1431     3.9718     3.6314     0.3404
  5 H      0.8943     1.0000     0.1057     0.9757     0.9206     0.0552
  6 H      0.9098     1.0000     0.0902     0.9816     0.9272     0.0544
  7 H      0.9085     1.0000     0.0915     0.9787     0.9263     0.0524
  8 H      0.9183     1.0000     0.0817     0.9850     0.9305     0.0544
  9 H      0.9223     1.0000     0.0777     0.9843     0.9293     0.0550
 10 H      0.9295     1.0000     0.0705     0.9973     0.9463     0.0509
 11 H      0.9043     1.0000     0.0957     0.9745     0.9249     0.0496
 12 H      0.9131     1.0000     0.0869     0.9839     0.9333     0.0506
 13 H      0.9363     1.0000     0.0637     1.0169     0.9604     0.0565
 14 H      0.9446     1.0000     0.0554     0.9979     0.9391     0.0588
 15 C      6.1831     6.0000    -0.1831     4.0069     3.6887     0.3182
 16 C      6.1386     6.0000    -0.1386     3.9776     3.6620     0.3157
 17 C      6.1883     6.0000    -0.1883     4.0204     3.7032     0.3172
 18 C      6.1556     6.0000    -0.1556     3.9819     3.6653     0.3166
 19 C      6.1585     6.0000    -0.1585     3.9954     3.6831     0.3124
 20 H      0.9141     1.0000     0.0859     0.9856     0.9355     0.0501
 21 H      0.9115     1.0000     0.0885     0.9839     0.9341     0.0498
 22 H      0.9431     1.0000     0.0569     1.0058     0.9528     0.0530
 23 H      0.9169     1.0000     0.0831     0.9919     0.9427     0.0491
 24 H      0.9266     1.0000     0.0734     0.9899     0.9390     0.0509
 25 H      0.9083     1.0000     0.0917     0.9814     0.9313     0.0501
 26 H      0.8893     1.0000     0.1107     0.9726     0.9227     0.0499
 27 H      0.9290     1.0000     0.0710     0.9917     0.9389     0.0528
 28 H      0.9251     1.0000     0.0749     0.9921     0.9425     0.0496
 29 H      0.9071     1.0000     0.0929     0.9786     0.9284     0.0502
 30 C      6.1474     6.0000    -0.1474     3.9945     3.6768     0.3177
 31 C      6.1556     6.0000    -0.1556     4.0335     3.7181     0.3155
 32 C      6.1328     6.0000    -0.1328     3.9737     3.6586     0.3150
 33 C      6.2054     6.0000    -0.2054     4.0245     3.7053     0.3192
 34 C      6.1698     6.0000    -0.1698     4.0107     3.6936     0.3172
 35 H      0.9283     1.0000     0.0717     0.9918     0.9408     0.0510
 36 H      0.9073     1.0000     0.0927     0.9863     0.9354     0.0509
 37 H      0.9258     1.0000     0.0742     0.9871     0.9345     0.0527
 38 H      0.9081     1.0000     0.0919     0.9835     0.9311     0.0524
 39 H      0.9248     1.0000     0.0752     0.9970     0.9428     0.0542
 40 H      0.9264     1.0000     0.0736     0.9864     0.9314     0.0549
 41 H      0.9249     1.0000     0.0751     0.9851     0.9325     0.0527
 42 H      0.9114     1.0000     0.0886     0.9782     0.9235     0.0547
 43 H      0.9187     1.0000     0.0813     0.9828     0.9301     0.0527
 44 H      0.9123     1.0000     0.0877     0.9845     0.9311     0.0534
 45 C      6.2106     6.0000    -0.2106     4.0031     3.6786     0.3245
 46 C      6.1452     6.0000    -0.1452     3.9310     3.6109     0.3202
 47 C      6.1687     6.0000    -0.1687     4.0153     3.6909     0.3243
 48 C      6.1907     6.0000    -0.1907     4.0254     3.7019     0.3236
 49 C      6.1253     6.0000    -0.1253     3.9816     3.6653     0.3162
 50 H      0.8966     1.0000     0.1034     0.9762     0.9251     0.0511
 51 H      0.9288     1.0000     0.0712     0.9862     0.9337     0.0524
 52 H      0.9057     1.0000     0.0943     0.9797     0.9290     0.0508
 53 H      0.9544     1.0000     0.0456     1.0013     0.9454     0.0559
 54 H      0.9035     1.0000     0.0965     0.9888     0.9400     0.0488
 55 H      0.9129     1.0000     0.0871     0.9840     0.9310     0.0530
 56 H      0.9141     1.0000     0.0859     0.9852     0.9324     0.0528
 57 H      0.9083     1.0000     0.0917     0.9844     0.9324     0.0521
 58 H      0.9212     1.0000     0.0788     0.9850     0.9329     0.0521
 59 H      0.9135     1.0000     0.0865     0.9864     0.9352     0.0511
 60 C      6.1896     6.0000    -0.1896     4.0152     3.6901     0.3251
 61 C      6.1457     6.0000    -0.1457     4.0102     3.6866     0.3236
 62 C      6.1262     6.0000    -0.1262     3.9917     3.6759     0.3158
 63 C      6.2528     6.0000    -0.2528     3.9803     3.6473     0.3331
 64 C      6.1627     6.0000    -0.1627     3.9695     3.6453     0.3242
 65 H      0.9119     1.0000     0.0881     0.9815     0.9276     0.0539
 66 H      0.9063     1.0000     0.0937     0.9875     0.9352     0.0523
 67 H      0.9218     1.0000     0.0782     0.9896     0.9368     0.0529
 68 H      0.9048     1.0000     0.0952     0.9865     0.9341     0.0524
 69 H      0.8959     1.0000     0.1041     0.9824     0.9355     0.0469
 70 H      0.9318     1.0000     0.0682     0.9926     0.9407     0.0519
 71 H      0.9210     1.0000     0.0790     0.9845     0.9304     0.0541
 72 H      0.9053     1.0000     0.0947     0.9757     0.9228     0.0528
 73 H      0.9015     1.0000     0.0985     0.9788     0.9262     0.0526
 74 H      0.9125     1.0000     0.0875     0.9870     0.9336     0.0533
 75 C      6.1688     6.0000    -0.1688     4.0114     3.6994     0.3119
 76 C      6.1824     6.0000    -0.1824     4.0467     3.7276     0.3190
 77 C      6.1174     6.0000    -0.1174     4.0091     3.6920     0.3171
 78 C      6.2338     6.0000    -0.2338     4.0215     3.6950     0.3264
 79 C      6.0255     6.0000    -0.0255     3.8809     3.5586     0.3223
 80 H      0.9165     1.0000     0.0835     0.9883     0.9390     0.0493
 81 H      0.9125     1.0000     0.0875     0.9808     0.9296     0.0512
 82 H      0.9194     1.0000     0.0806     0.9919     0.9394     0.0525
 83 H      0.9092     1.0000     0.0908     0.9820     0.9293     0.0526
 84 H      0.9026     1.0000     0.0974     0.9848     0.9354     0.0494
 85 H      0.9214     1.0000     0.0786     0.9942     0.9431     0.0511
 86 H      0.9100     1.0000     0.0900     0.9895     0.9407     0.0488
 87 H      0.9157     1.0000     0.0843     0.9830     0.9308     0.0523
 88 H      0.9337     1.0000     0.0663     0.9942     0.9396     0.0546
 89 H      1.0502     1.0000    -0.0502     1.0769     1.0157     0.0613

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9252 B(  0-C ,  4-C ) :   0.8845 B(  0-C ,  5-H ) :   0.9348 
B(  0-C ,  6-H ) :   0.9471 B(  1-C ,  2-C ) :   0.8996 B(  1-C ,  7-H ) :   0.9496 
B(  1-C ,  8-H ) :   0.9467 B(  2-C ,  3-C ) :   0.9294 B(  2-C ,  9-H ) :   0.9496 
B(  2-C , 10-H ) :   0.9533 B(  3-C ,  4-C ) :   0.9117 B(  3-C , 11-H ) :   0.9586 
B(  3-C , 12-H ) :   0.9492 B(  4-C , 13-H ) :   0.9508 B(  4-C , 14-H ) :   0.9457 
B( 15-C , 16-C ) :   0.9060 B( 15-C , 19-C ) :   0.9038 B( 15-C , 20-H ) :   0.9516 
B( 15-C , 21-H ) :   0.9536 B( 16-C , 17-C ) :   0.9020 B( 16-C , 22-H ) :   0.9537 
B( 16-C , 23-H ) :   0.9545 B( 17-C , 18-C ) :   0.9146 B( 17-C , 24-H ) :   0.9596 
B( 17-C , 25-H ) :   0.9471 B( 18-C , 19-C ) :   0.8972 B( 18-C , 26-H ) :   0.9454 
B( 18-C , 27-H ) :   0.9497 B( 19-C , 28-H ) :   0.9605 B( 19-C , 29-H ) :   0.9478 
B( 30-C , 31-C ) :   0.9168 B( 30-C , 34-C ) :   0.9024 B( 30-C , 35-H ) :   0.9573 
B( 30-C , 36-H ) :   0.9469 B( 31-C , 32-C ) :   0.9189 B( 31-C , 37-H ) :   0.9570 
B( 31-C , 38-H ) :   0.9491 B( 32-C , 33-C ) :   0.9033 B( 32-C , 39-H ) :   0.9512 
B( 32-C , 40-H ) :   0.9435 B( 33-C , 34-C ) :   0.9216 B( 33-C , 41-H ) :   0.9566 
B( 33-C , 42-H ) :   0.9461 B( 34-C , 43-H ) :   0.9528 B( 34-C , 44-H ) :   0.9514 
B( 45-C , 46-C ) :   0.8918 B( 45-C , 49-C ) :   0.9031 B( 45-C , 50-H ) :   0.9468 
B( 45-C , 51-H ) :   0.9565 B( 46-C , 47-C ) :   0.8832 B( 46-C , 52-H ) :   0.9521 
B( 46-C , 53-H ) :   0.9605 B( 47-C , 48-C ) :   0.9162 B( 47-C , 54-H ) :   0.9571 
B( 47-C , 55-H ) :   0.9495 B( 48-C , 49-C ) :   0.9128 B( 48-C , 56-H ) :   0.9553 
B( 48-C , 57-H ) :   0.9484 B( 49-C , 58-H ) :   0.9612 B( 49-C , 59-H ) :   0.9475 
B( 60-C , 61-C ) :   0.9227 B( 60-C , 64-C ) :   0.8964 B( 60-C , 65-H ) :   0.9499 
B( 60-C , 66-H ) :   0.9508 B( 61-C , 62-C ) :   0.9191 B( 61-C , 67-H ) :   0.9435 
B( 61-C , 68-H ) :   0.9438 B( 62-C , 63-C ) :   0.8837 B( 62-C , 69-H ) :   0.9503 
B( 62-C , 70-H ) :   0.9647 B( 63-C , 64-C ) :   0.9029 B( 63-C , 71-H ) :   0.9485 
B( 63-C , 72-H ) :   0.9512 B( 64-C , 73-H ) :   0.9434 B( 64-C , 74-H ) :   0.9565 
B( 75-C , 76-C ) :   0.9175 B( 75-C , 79-C ) :   0.8762 B( 75-C , 80-H ) :   0.9632 
B( 75-C , 81-H ) :   0.9562 B( 76-C , 77-C ) :   0.9334 B( 76-C , 82-H ) :   0.9496 
B( 76-C , 83-H ) :   0.9483 B( 77-C , 78-C ) :   0.9034 B( 77-C , 84-H ) :   0.9457 
B( 77-C , 85-H ) :   0.9522 B( 78-C , 79-C ) :   0.8799 B( 78-C , 86-H ) :   0.9539 
B( 78-C , 87-H ) :   0.9571 B( 79-C , 88-H ) :   0.9427 B( 79-C , 89-H ) :   0.9552 



                *******************************************
                * 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 :   -0.256537
   1 C :   -0.241708
   2 C :   -0.215659
   3 C :   -0.170148
   4 C :   -0.189568
   5 H :    0.127778
   6 H :    0.110589
   7 H :    0.118750
   8 H :    0.106865
   9 H :    0.108331
  10 H :    0.097941
  11 H :    0.119506
  12 H :    0.106354
  13 H :    0.096626
  14 H :    0.080197
  15 C :   -0.230273
  16 C :   -0.201509
  17 C :   -0.235970
  18 C :   -0.205341
  19 C :   -0.215274
  20 H :    0.108589
  21 H :    0.114069
  22 H :    0.092693
  23 H :    0.109347
  24 H :    0.102250
  25 H :    0.114491
  26 H :    0.137229
  27 H :    0.095172
  28 H :    0.105165
  29 H :    0.115425
  30 C :   -0.200384
  31 C :   -0.200729
  32 C :   -0.199154
  33 C :   -0.252402
  34 C :   -0.217611
  35 H :    0.097374
  36 H :    0.115231
  37 H :    0.099009
  38 H :    0.115018
  39 H :    0.106896
  40 H :    0.100823
  41 H :    0.102451
  42 H :    0.113299
  43 H :    0.106946
  44 H :    0.112895
  45 C :   -0.257858
  46 C :   -0.202215
  47 C :   -0.217726
  48 C :   -0.238663
  49 C :   -0.184325
  50 H :    0.128265
  51 H :    0.099655
  52 H :    0.121405
  53 H :    0.078094
  54 H :    0.119700
  55 H :    0.111182
  56 H :    0.111498
  57 H :    0.115730
  58 H :    0.105180
  59 H :    0.110795
  60 C :   -0.232982
  61 C :   -0.193527
  62 C :   -0.180102
  63 C :   -0.300564
  64 C :   -0.209423
  65 H :    0.110771
  66 H :    0.117481
  67 H :    0.101442
  68 H :    0.116203
  69 H :    0.124196
  70 H :    0.094402
  71 H :    0.107031
  72 H :    0.121293
  73 H :    0.118890
  74 H :    0.113368
  75 C :   -0.219673
  76 C :   -0.223879
  77 C :   -0.173741
  78 C :   -0.271963
  79 C :   -0.111135
  80 H :    0.110747
  81 H :    0.112657
  82 H :    0.106218
  83 H :    0.113043
  84 H :    0.117647
  85 H :    0.104573
  86 H :    0.115635
  87 H :    0.109966
  88 H :    0.097102
  89 H :   -0.001436
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.271051
   1 C :   -0.284875
   2 C :   -0.291988
   3 C :   -0.270939
   4 C :   -0.264361
   5 H :    0.146301
   6 H :    0.128679
   7 H :    0.138844
   8 H :    0.142177
   9 H :    0.146663
  10 H :    0.134021
  11 H :    0.130482
  12 H :    0.138679
  13 H :    0.143525
  14 H :    0.140692
  15 C :   -0.254227
  16 C :   -0.249717
  17 C :   -0.259717
  18 C :   -0.279033
  19 C :   -0.276209
  20 H :    0.131125
  21 H :    0.125696
  22 H :    0.126187
  23 H :    0.121754
  24 H :    0.121740
  25 H :    0.130382
  26 H :    0.140061
  27 H :    0.147437
  28 H :    0.128354
  29 H :    0.134010
  30 C :   -0.247427
  31 C :   -0.273921
  32 C :   -0.293705
  33 C :   -0.288893
  34 C :   -0.277170
  35 H :    0.127493
  36 H :    0.129608
  37 H :    0.138432
  38 H :    0.138892
  39 H :    0.139206
  40 H :    0.145078
  41 H :    0.136402
  42 H :    0.143874
  43 H :    0.135687
  44 H :    0.140369
  45 C :   -0.272480
  46 C :   -0.278550
  47 C :   -0.234303
  48 C :   -0.257713
  49 C :   -0.267642
  50 H :    0.133956
  51 H :    0.135216
  52 H :    0.127072
  53 H :    0.133249
  54 H :    0.116458
  55 H :    0.132420
  56 H :    0.131774
  57 H :    0.129496
  58 H :    0.137136
  59 H :    0.129170
  60 C :   -0.270733
  61 C :   -0.258216
  62 C :   -0.253405
  63 C :   -0.284551
  64 C :   -0.271131
  65 H :    0.137850
  66 H :    0.132686
  67 H :    0.136649
  68 H :    0.135676
  69 H :    0.115227
  70 H :    0.134721
  71 H :    0.133021
  72 H :    0.131186
  73 H :    0.135690
  74 H :    0.140146
  75 C :   -0.278235
  76 C :   -0.266371
  77 C :   -0.246529
  78 C :   -0.246166
  79 C :   -0.253553
  80 H :    0.123639
  81 H :    0.133360
  82 H :    0.137331
  83 H :    0.143201
  84 H :    0.129133
  85 H :    0.134018
  86 H :    0.116644
  87 H :    0.128925
  88 H :    0.134732
  89 H :    0.131182

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.796256  s :     2.796256
      pz      :     1.001813  p :     3.029823
      px      :     1.014213
      py      :     1.013797
      dz2     :     0.078461  d :     0.400633
      dxz     :     0.097023
      dyz     :     0.087066
      dx2y2   :     0.067663
      dxy     :     0.070419
      f0      :     0.009847  f :     0.044339
      f+1     :     0.005365
      f-1     :     0.007257
      f+2     :     0.004676
      f-2     :     0.005829
      f+3     :     0.004915
      f-3     :     0.006451
  1 C s       :     2.774321  s :     2.774321
      pz      :     1.015040  p :     3.026407
      px      :     1.001400
      py      :     1.009967
      dz2     :     0.086080  d :     0.434098
      dxz     :     0.074335
      dyz     :     0.111989
      dx2y2   :     0.091231
      dxy     :     0.070462
      f0      :     0.009603  f :     0.050050
      f+1     :     0.007461
      f-1     :     0.006748
      f+2     :     0.004227
      f-2     :     0.009510
      f+3     :     0.005391
      f-3     :     0.007110
  2 C s       :     2.756541  s :     2.756541
      pz      :     1.014543  p :     3.025703
      px      :     1.014431
      py      :     0.996729
      dz2     :     0.115132  d :     0.455973
      dxz     :     0.100400
      dyz     :     0.092662
      dx2y2   :     0.083069
      dxy     :     0.064710
      f0      :     0.010904  f :     0.053771
      f+1     :     0.007004
      f-1     :     0.009922
      f+2     :     0.008796
      f-2     :     0.007433
      f+3     :     0.006522
      f-3     :     0.003189
  3 C s       :     2.765217  s :     2.765217
      pz      :     1.015189  p :     3.028231
      px      :     1.010424
      py      :     1.002618
      dz2     :     0.087368  d :     0.427101
      dxz     :     0.074397
      dyz     :     0.080440
      dx2y2   :     0.097276
      dxy     :     0.087619
      f0      :     0.004679  f :     0.050391
      f+1     :     0.007640
      f-1     :     0.008697
      f+2     :     0.009138
      f-2     :     0.005921
      f+3     :     0.005979
      f-3     :     0.008337
  4 C s       :     2.800907  s :     2.800907
      pz      :     0.995527  p :     3.015337
      px      :     1.018500
      py      :     1.001311
      dz2     :     0.100432  d :     0.404402
      dxz     :     0.063637
      dyz     :     0.099882
      dx2y2   :     0.048043
      dxy     :     0.092407
      f0      :     0.006706  f :     0.043714
      f+1     :     0.006782
      f-1     :     0.010050
      f+2     :     0.004442
      f-2     :     0.006767
      f+3     :     0.004123
      f-3     :     0.004844
  5 H s       :     0.794462  s :     0.794462
      pz      :     0.016374  p :     0.059238
      px      :     0.020332
      py      :     0.022531
  6 H s       :     0.805774  s :     0.805774
      pz      :     0.019582  p :     0.065547
      px      :     0.031197
      py      :     0.014769
  7 H s       :     0.794190  s :     0.794190
      pz      :     0.023883  p :     0.066966
      px      :     0.020129
      py      :     0.022954
  8 H s       :     0.797636  s :     0.797636
      pz      :     0.013642  p :     0.060187
      px      :     0.033504
      py      :     0.013041
  9 H s       :     0.793281  s :     0.793281
      pz      :     0.014094  p :     0.060056
      px      :     0.017233
      py      :     0.028729
 10 H s       :     0.797621  s :     0.797621
      pz      :     0.019081  p :     0.068358
      px      :     0.032805
      py      :     0.016472
 11 H s       :     0.798241  s :     0.798241
      pz      :     0.016116  p :     0.071277
      px      :     0.035916
      py      :     0.019245
 12 H s       :     0.794498  s :     0.794498
      pz      :     0.028601  p :     0.066823
      px      :     0.021698
      py      :     0.016524
 13 H s       :     0.795275  s :     0.795275
      pz      :     0.012219  p :     0.061200
      px      :     0.032377
      py      :     0.016604
 14 H s       :     0.798981  s :     0.798981
      pz      :     0.015726  p :     0.060327
      px      :     0.023428
      py      :     0.021173
 15 C s       :     2.766362  s :     2.766362
      pz      :     1.002076  p :     3.025277
      px      :     1.022922
      py      :     1.000279
      dz2     :     0.070661  d :     0.414731
      dxz     :     0.098839
      dyz     :     0.090832
      dx2y2   :     0.078556
      dxy     :     0.075843
      f0      :     0.006851  f :     0.047857
      f+1     :     0.004657
      f-1     :     0.010423
      f+2     :     0.007078
      f-2     :     0.005746
      f+3     :     0.005370
      f-3     :     0.007732
 16 C s       :     2.768850  s :     2.768850
      pz      :     0.994543  p :     3.026631
      px      :     1.030246
      py      :     1.001842
      dz2     :     0.102000  d :     0.407195
      dxz     :     0.065930
      dyz     :     0.094040
      dx2y2   :     0.063900
      dxy     :     0.081325
      f0      :     0.006541  f :     0.047040
      f+1     :     0.008572
      f-1     :     0.010704
      f+2     :     0.005253
      f-2     :     0.006301
      f+3     :     0.005691
      f-3     :     0.003977
 17 C s       :     2.759852  s :     2.759852
      pz      :     0.992774  p :     3.023925
      px      :     1.020189
      py      :     1.010962
      dz2     :     0.081618  d :     0.426712
      dxz     :     0.092068
      dyz     :     0.102155
      dx2y2   :     0.080174
      dxy     :     0.070697
      f0      :     0.010581  f :     0.049227
      f+1     :     0.005774
      f-1     :     0.007722
      f+2     :     0.005893
      f-2     :     0.006901
      f+3     :     0.006058
      f-3     :     0.006299
 18 C s       :     2.756088  s :     2.756088
      pz      :     1.018559  p :     3.022366
      px      :     1.003610
      py      :     1.000197
      dz2     :     0.079251  d :     0.446164
      dxz     :     0.082128
      dyz     :     0.114786
      dx2y2   :     0.092605
      dxy     :     0.077394
      f0      :     0.010922  f :     0.054416
      f+1     :     0.006584
      f-1     :     0.007287
      f+2     :     0.005053
      f-2     :     0.011234
      f+3     :     0.005535
      f-3     :     0.007802
 19 C s       :     2.751481  s :     2.751481
      pz      :     1.003724  p :     3.023590
      px      :     1.020574
      py      :     0.999292
      dz2     :     0.118669  d :     0.447579
      dxz     :     0.085265
      dyz     :     0.102088
      dx2y2   :     0.066809
      dxy     :     0.074748
      f0      :     0.011043  f :     0.053559
      f+1     :     0.007159
      f-1     :     0.009704
      f+2     :     0.010203
      f-2     :     0.006935
      f+3     :     0.005818
      f-3     :     0.002697
 20 H s       :     0.798683  s :     0.798683
      pz      :     0.019170  p :     0.070191
      px      :     0.032479
      py      :     0.018542
 21 H s       :     0.804966  s :     0.804966
      pz      :     0.027368  p :     0.069338
      px      :     0.025824
      py      :     0.016146
 22 H s       :     0.804926  s :     0.804926
      pz      :     0.017035  p :     0.068887
      px      :     0.023368
      py      :     0.028483
 23 H s       :     0.805855  s :     0.805855
      pz      :     0.017533  p :     0.072390
      px      :     0.036887
      py      :     0.017970
 24 H s       :     0.804462  s :     0.804462
      pz      :     0.021218  p :     0.073798
      px      :     0.023673
      py      :     0.028907
 25 H s       :     0.802380  s :     0.802380
      pz      :     0.019459  p :     0.067239
      px      :     0.032824
      py      :     0.014956
 26 H s       :     0.796103  s :     0.796103
      pz      :     0.016011  p :     0.063835
      px      :     0.033993
      py      :     0.013832
 27 H s       :     0.785814  s :     0.785814
      pz      :     0.022371  p :     0.066749
      px      :     0.020066
      py      :     0.024312
 28 H s       :     0.797011  s :     0.797011
      pz      :     0.020727  p :     0.074635
      px      :     0.035725
      py      :     0.018183
 29 H s       :     0.801996  s :     0.801996
      pz      :     0.013939  p :     0.063993
      px      :     0.020229
      py      :     0.029826
 30 C s       :     2.778059  s :     2.778059
      pz      :     1.018292  p :     3.016975
      px      :     1.000829
      py      :     0.997853
      dz2     :     0.048729  d :     0.406398
      dxz     :     0.090003
      dyz     :     0.090370
      dx2y2   :     0.098224
      dxy     :     0.079072
      f0      :     0.003550  f :     0.045995
      f+1     :     0.006637
      f-1     :     0.007001
      f+2     :     0.007616
      f-2     :     0.003587
      f+3     :     0.009831
      f-3     :     0.007773
 31 C s       :     2.765942  s :     2.765942
      pz      :     1.005643  p :     3.012264
      px      :     0.996305
      py      :     1.010317
      dz2     :     0.049528  d :     0.444492
      dxz     :     0.083002
      dyz     :     0.116495
      dx2y2   :     0.101180
      dxy     :     0.094286
      f0      :     0.003633  f :     0.051224
      f+1     :     0.008012
      f-1     :     0.007327
      f+2     :     0.005772
      f-2     :     0.006835
      f+3     :     0.007770
      f-3     :     0.011874
 32 C s       :     2.755150  s :     2.755150
      pz      :     0.999544  p :     3.020880
      px      :     0.997720
      py      :     1.023616
      dz2     :     0.114086  d :     0.462869
      dxz     :     0.037273
      dyz     :     0.084925
      dx2y2   :     0.127703
      dxy     :     0.098883
      f0      :     0.007410  f :     0.054807
      f+1     :     0.003551
      f-1     :     0.006108
      f+2     :     0.008444
      f-2     :     0.009117
      f+3     :     0.009664
      f-3     :     0.010514
 33 C s       :     2.757873  s :     2.757873
      pz      :     1.011111  p :     3.022204
      px      :     1.020460
      py      :     0.990633
      dz2     :     0.063125  d :     0.455961
      dxz     :     0.085302
      dyz     :     0.116135
      dx2y2   :     0.086855
      dxy     :     0.104544
      f0      :     0.005068  f :     0.052855
      f+1     :     0.009196
      f-1     :     0.007291
      f+2     :     0.005879
      f-2     :     0.007644
      f+3     :     0.009777
      f-3     :     0.007999
 34 C s       :     2.767061  s :     2.767061
      pz      :     1.011052  p :     3.013555
      px      :     1.002875
      py      :     0.999627
      dz2     :     0.119272  d :     0.445323
      dxz     :     0.046439
      dyz     :     0.072245
      dx2y2   :     0.106713
      dxy     :     0.100653
      f0      :     0.006254  f :     0.051231
      f+1     :     0.005903
      f-1     :     0.005080
      f+2     :     0.009986
      f-2     :     0.006371
      f+3     :     0.009459
      f-3     :     0.008179
 35 H s       :     0.801219  s :     0.801219
      pz      :     0.026172  p :     0.071288
      px      :     0.027859
      py      :     0.017257
 36 H s       :     0.805734  s :     0.805734
      pz      :     0.029003  p :     0.064657
      px      :     0.014436
      py      :     0.021219
 37 H s       :     0.795887  s :     0.795887
      pz      :     0.025584  p :     0.065681
      px      :     0.022391
      py      :     0.017707
 38 H s       :     0.800964  s :     0.800964
      pz      :     0.025227  p :     0.060143
      px      :     0.013145
      py      :     0.021771
 39 H s       :     0.797307  s :     0.797307
      pz      :     0.015131  p :     0.063488
      px      :     0.034870
      py      :     0.013486
 40 H s       :     0.795161  s :     0.795161
      pz      :     0.033684  p :     0.059761
      px      :     0.013102
      py      :     0.012976
 41 H s       :     0.796982  s :     0.796982
      pz      :     0.023943  p :     0.066616
      px      :     0.020876
      py      :     0.021798
 42 H s       :     0.797556  s :     0.797556
      pz      :     0.023348  p :     0.058570
      px      :     0.014156
      py      :     0.021066
 43 H s       :     0.801054  s :     0.801054
      pz      :     0.034943  p :     0.063259
      px      :     0.013827
      py      :     0.014490
 44 H s       :     0.798923  s :     0.798923
      pz      :     0.013608  p :     0.060708
      px      :     0.031372
      py      :     0.015728
 45 C s       :     2.778587  s :     2.778587
      pz      :     0.999363  p :     3.029034
      px      :     1.021398
      py      :     1.008273
      dz2     :     0.085117  d :     0.416597
      dxz     :     0.062569
      dyz     :     0.105043
      dx2y2   :     0.096478
      dxy     :     0.067390
      f0      :     0.007793  f :     0.048262
      f+1     :     0.006459
      f-1     :     0.007946
      f+2     :     0.004523
      f-2     :     0.007341
      f+3     :     0.007679
      f-3     :     0.006521
 46 C s       :     2.771049  s :     2.771049
      pz      :     0.989709  p :     3.032110
      px      :     1.030012
      py      :     1.012389
      dz2     :     0.086681  d :     0.427821
      dxz     :     0.091516
      dyz     :     0.100247
      dx2y2   :     0.071667
      dxy     :     0.077710
      f0      :     0.008354  f :     0.047570
      f+1     :     0.004811
      f-1     :     0.008694
      f+2     :     0.008817
      f-2     :     0.005119
      f+3     :     0.005373
      f-3     :     0.006401
 47 C s       :     2.795224  s :     2.795224
      pz      :     0.996821  p :     3.029562
      px      :     1.042818
      py      :     0.989924
      dz2     :     0.087026  d :     0.369509
      dxz     :     0.061272
      dyz     :     0.088802
      dx2y2   :     0.062754
      dxy     :     0.069654
      f0      :     0.006366  f :     0.040007
      f+1     :     0.007105
      f-1     :     0.008106
      f+2     :     0.004139
      f-2     :     0.005436
      f+3     :     0.004868
      f-3     :     0.003988
 48 C s       :     2.791381  s :     2.791381
      pz      :     1.004592  p :     3.025975
      px      :     1.036552
      py      :     0.984830
      dz2     :     0.072824  d :     0.397044
      dxz     :     0.094125
      dyz     :     0.087428
      dx2y2   :     0.074728
      dxy     :     0.067940
      f0      :     0.006699  f :     0.043313
      f+1     :     0.004847
      f-1     :     0.008048
      f+2     :     0.007602
      f-2     :     0.005568
      f+3     :     0.004502
      f-3     :     0.006046
 49 C s       :     2.775826  s :     2.775826
      pz      :     0.995968  p :     3.024508
      px      :     1.023330
      py      :     1.005211
      dz2     :     0.112751  d :     0.419967
      dxz     :     0.076585
      dyz     :     0.094155
      dx2y2   :     0.066062
      dxy     :     0.070414
      f0      :     0.008758  f :     0.047341
      f+1     :     0.006600
      f-1     :     0.008526
      f+2     :     0.008972
      f-2     :     0.006397
      f+3     :     0.005238
      f-3     :     0.002850
 50 H s       :     0.801479  s :     0.801479
      pz      :     0.029011  p :     0.064565
      px      :     0.018825
      py      :     0.016729
 51 H s       :     0.797664  s :     0.797664
      pz      :     0.015091  p :     0.067120
      px      :     0.036205
      py      :     0.015824
 52 H s       :     0.802922  s :     0.802922
      pz      :     0.018177  p :     0.070006
      px      :     0.024447
      py      :     0.027382
 53 H s       :     0.800186  s :     0.800186
      pz      :     0.021985  p :     0.066564
      px      :     0.028807
      py      :     0.015773
 54 H s       :     0.809240  s :     0.809240
      pz      :     0.019797  p :     0.074302
      px      :     0.024608
      py      :     0.029897
 55 H s       :     0.804411  s :     0.804411
      pz      :     0.013679  p :     0.063169
      px      :     0.034274
      py      :     0.015215
 56 H s       :     0.803644  s :     0.803644
      pz      :     0.026583  p :     0.064582
      px      :     0.024135
      py      :     0.013865
 57 H s       :     0.805629  s :     0.805629
      pz      :     0.017832  p :     0.064875
      px      :     0.030120
      py      :     0.016922
 58 H s       :     0.796961  s :     0.796961
      pz      :     0.016462  p :     0.065903
      px      :     0.033754
      py      :     0.015687
 59 H s       :     0.804056  s :     0.804056
      pz      :     0.015263  p :     0.066774
      px      :     0.020806
      py      :     0.030705
 60 C s       :     2.789753  s :     2.789753
      pz      :     1.027558  p :     3.022454
      px      :     1.001031
      py      :     0.993865
      dz2     :     0.079380  d :     0.414267
      dxz     :     0.065323
      dyz     :     0.063815
      dx2y2   :     0.101877
      dxy     :     0.103871
      f0      :     0.005592  f :     0.044259
      f+1     :     0.004620
      f-1     :     0.002870
      f+2     :     0.006486
      f-2     :     0.005867
      f+3     :     0.007875
      f-3     :     0.010948
 61 C s       :     2.795558  s :     2.795558
      pz      :     1.020457  p :     3.016062
      px      :     0.999558
      py      :     0.996047
      dz2     :     0.083806  d :     0.403054
      dxz     :     0.062622
      dyz     :     0.060545
      dx2y2   :     0.092043
      dxy     :     0.104038
      f0      :     0.006403  f :     0.043542
      f+1     :     0.003761
      f-1     :     0.003418
      f+2     :     0.006509
      f-2     :     0.005244
      f+3     :     0.008786
      f-3     :     0.009420
 62 C s       :     2.773621  s :     2.773621
      pz      :     1.035253  p :     3.032819
      px      :     1.004252
      py      :     0.993315
      dz2     :     0.077947  d :     0.402068
      dxz     :     0.067150
      dyz     :     0.057564
      dx2y2   :     0.099384
      dxy     :     0.100022
      f0      :     0.008183  f :     0.044897
      f+1     :     0.002803
      f-1     :     0.003840
      f+2     :     0.005744
      f-2     :     0.005366
      f+3     :     0.010853
      f-3     :     0.008110
 63 C s       :     2.781922  s :     2.781922
      pz      :     1.027559  p :     3.032409
      px      :     1.005856
      py      :     0.998994
      dz2     :     0.045613  d :     0.423797
      dxz     :     0.064093
      dyz     :     0.108199
      dx2y2   :     0.105826
      dxy     :     0.100067
      f0      :     0.004693  f :     0.046422
      f+1     :     0.004449
      f-1     :     0.005364
      f+2     :     0.006066
      f-2     :     0.005960
      f+3     :     0.011000
      f-3     :     0.008891
 64 C s       :     2.787414  s :     2.787414
      pz      :     1.021280  p :     3.025857
      px      :     1.003799
      py      :     1.000778
      dz2     :     0.054569  d :     0.411925
      dxz     :     0.099898
      dyz     :     0.062579
      dx2y2   :     0.098787
      dxy     :     0.096092
      f0      :     0.004922  f :     0.045936
      f+1     :     0.005423
      f-1     :     0.004315
      f+2     :     0.005510
      f-2     :     0.006276
      f+3     :     0.008785
      f-3     :     0.010705
 65 H s       :     0.800859  s :     0.800859
      pz      :     0.033645  p :     0.061292
      px      :     0.013785
      py      :     0.013862
 66 H s       :     0.803430  s :     0.803430
      pz      :     0.019645  p :     0.063884
      px      :     0.016040
      py      :     0.028200
 67 H s       :     0.800690  s :     0.800690
      pz      :     0.035330  p :     0.062662
      px      :     0.013245
      py      :     0.014087
 68 H s       :     0.802637  s :     0.802637
      pz      :     0.019842  p :     0.061687
      px      :     0.022107
      py      :     0.019739
 69 H s       :     0.809483  s :     0.809483
      pz      :     0.024081  p :     0.075290
      px      :     0.031134
      py      :     0.020075
 70 H s       :     0.794874  s :     0.794874
      pz      :     0.036685  p :     0.070405
      px      :     0.016865
      py      :     0.016854
 71 H s       :     0.802850  s :     0.802850
      pz      :     0.029662  p :     0.064128
      px      :     0.014401
      py      :     0.020065
 72 H s       :     0.805139  s :     0.805139
      pz      :     0.026135  p :     0.063675
      px      :     0.013854
      py      :     0.023686
 73 H s       :     0.802887  s :     0.802887
      pz      :     0.030775  p :     0.061423
      px      :     0.017775
      py      :     0.012873
 74 H s       :     0.797452  s :     0.797452
      pz      :     0.026408  p :     0.062403
      px      :     0.022169
      py      :     0.013826
 75 C s       :     2.756506  s :     2.756506
      pz      :     1.018713  p :     3.029789
      px      :     1.015131
      py      :     0.995944
      dz2     :     0.112479  d :     0.441484
      dxz     :     0.055917
      dyz     :     0.072853
      dx2y2   :     0.085042
      dxy     :     0.115192
      f0      :     0.006568  f :     0.050456
      f+1     :     0.006298
      f-1     :     0.004998
      f+2     :     0.008450
      f-2     :     0.006998
      f+3     :     0.007231
      f-3     :     0.009912
 76 C s       :     2.777019  s :     2.777019
      pz      :     1.019352  p :     3.015120
      px      :     1.003416
      py      :     0.992352
      dz2     :     0.071281  d :     0.426233
      dxz     :     0.083479
      dyz     :     0.078873
      dx2y2   :     0.077303
      dxy     :     0.115297
      f0      :     0.004732  f :     0.047998
      f+1     :     0.008168
      f-1     :     0.004603
      f+2     :     0.004982
      f-2     :     0.008554
      f+3     :     0.007692
      f-3     :     0.009268
 77 C s       :     2.782759  s :     2.782759
      pz      :     1.025464  p :     3.027476
      px      :     1.011316
      py      :     0.990696
      dz2     :     0.067108  d :     0.391639
      dxz     :     0.075859
      dyz     :     0.058807
      dx2y2   :     0.094242
      dxy     :     0.095623
      f0      :     0.007349  f :     0.044656
      f+1     :     0.002858
      f-1     :     0.003757
      f+2     :     0.004995
      f-2     :     0.007351
      f+3     :     0.007989
      f-3     :     0.010356
 78 C s       :     2.783065  s :     2.783065
      pz      :     1.023909  p :     3.027240
      px      :     0.995052
      py      :     1.008278
      dz2     :     0.060575  d :     0.392016
      dxz     :     0.078322
      dyz     :     0.076932
      dx2y2   :     0.081057
      dxy     :     0.095130
      f0      :     0.004353  f :     0.043846
      f+1     :     0.007481
      f-1     :     0.004207
      f+2     :     0.004013
      f-2     :     0.007279
      f+3     :     0.009106
      f-3     :     0.007408
 79 C s       :     2.783685  s :     2.783685
      pz      :     1.015534  p :     3.021511
      px      :     1.002344
      py      :     1.003633
      dz2     :     0.063253  d :     0.403454
      dxz     :     0.065770
      dyz     :     0.088609
      dx2y2   :     0.097745
      dxy     :     0.088077
      f0      :     0.004713  f :     0.044903
      f+1     :     0.003882
      f-1     :     0.006940
      f+2     :     0.007712
      f-2     :     0.004891
      f+3     :     0.009886
      f-3     :     0.006879
 80 H s       :     0.802434  s :     0.802434
      pz      :     0.019729  p :     0.073927
      px      :     0.029773
      py      :     0.024425
 81 H s       :     0.800432  s :     0.800432
      pz      :     0.035162  p :     0.066208
      px      :     0.015305
      py      :     0.015740
 82 H s       :     0.798645  s :     0.798645
      pz      :     0.018695  p :     0.064024
      px      :     0.022364
      py      :     0.022966
 83 H s       :     0.795241  s :     0.795241
      pz      :     0.027326  p :     0.061558
      px      :     0.017410
      py      :     0.016821
 84 H s       :     0.802151  s :     0.802151
      pz      :     0.023857  p :     0.068716
      px      :     0.028784
      py      :     0.016075
 85 H s       :     0.797293  s :     0.797293
      pz      :     0.036753  p :     0.068689
      px      :     0.015871
      py      :     0.016065
 86 H s       :     0.808544  s :     0.808544
      pz      :     0.023885  p :     0.074812
      px      :     0.021150
      py      :     0.029777
 87 H s       :     0.804361  s :     0.804361
      pz      :     0.032124  p :     0.066714
      px      :     0.017565
      py      :     0.017025
 88 H s       :     0.803732  s :     0.803732
      pz      :     0.031248  p :     0.061536
      px      :     0.013587
      py      :     0.016700
 89 H s       :     0.797648  s :     0.797648
      pz      :     0.023161  p :     0.071171
      px      :     0.031769
      py      :     0.016240


                      *****************************
                      * 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      6.2565     6.0000    -0.2565     3.9824     3.6466     0.3357
  1 C      6.2417     6.0000    -0.2417     3.9818     3.6558     0.3260
  2 C      6.2157     6.0000    -0.2157     3.9705     3.6539     0.3166
  3 C      6.1701     6.0000    -0.1701     4.0189     3.7049     0.3140
  4 C      6.1896     6.0000    -0.1896     3.9445     3.6093     0.3352
  5 H      0.8722     1.0000     0.1278     0.9699     0.9160     0.0539
  6 H      0.8894     1.0000     0.1106     0.9820     0.9290     0.0530
  7 H      0.8812     1.0000     0.1188     0.9719     0.9209     0.0510
  8 H      0.8931     1.0000     0.1069     0.9845     0.9315     0.0530
  9 H      0.8917     1.0000     0.1083     0.9751     0.9215     0.0536
 10 H      0.9021     1.0000     0.0979     0.9968     0.9472     0.0496
 11 H      0.8805     1.0000     0.1195     0.9713     0.9228     0.0485
 12 H      0.8936     1.0000     0.1064     0.9814     0.9318     0.0495
 13 H      0.9034     1.0000     0.0966     1.0065     0.9517     0.0548
 14 H      0.9198     1.0000     0.0802     0.9982     0.9409     0.0573
 15 C      6.2303     6.0000    -0.2303     3.9811     3.6669     0.3142
 16 C      6.2015     6.0000    -0.2015     3.9543     3.6422     0.3121
 17 C      6.2360     6.0000    -0.2360     3.9887     3.6755     0.3132
 18 C      6.2053     6.0000    -0.2053     3.9571     3.6448     0.3122
 19 C      6.2153     6.0000    -0.2153     3.9707     3.6622     0.3085
 20 H      0.8914     1.0000     0.1086     0.9788     0.9297     0.0491
 21 H      0.8859     1.0000     0.1141     0.9788     0.9302     0.0486
 22 H      0.9073     1.0000     0.0927     0.9973     0.9458     0.0515
 23 H      0.8907     1.0000     0.1093     0.9840     0.9360     0.0480
 24 H      0.8977     1.0000     0.1023     0.9848     0.9353     0.0496
 25 H      0.8855     1.0000     0.1145     0.9753     0.9263     0.0491
 26 H      0.8628     1.0000     0.1372     0.9714     0.9228     0.0486
 27 H      0.9048     1.0000     0.0952     0.9836     0.9319     0.0517
 28 H      0.8948     1.0000     0.1052     0.9844     0.9360     0.0483
 29 H      0.8846     1.0000     0.1154     0.9738     0.9246     0.0492
 30 C      6.2004     6.0000    -0.2004     3.9781     3.6642     0.3140
 31 C      6.2007     6.0000    -0.2007     4.0113     3.7001     0.3111
 32 C      6.1992     6.0000    -0.1992     3.9743     3.6635     0.3108
 33 C      6.2524     6.0000    -0.2524     4.0106     3.6960     0.3146
 34 C      6.2176     6.0000    -0.2176     3.9978     3.6851     0.3127
 35 H      0.9026     1.0000     0.0974     0.9823     0.9323     0.0500
 36 H      0.8848     1.0000     0.1152     0.9789     0.9290     0.0499
 37 H      0.9010     1.0000     0.0990     0.9791     0.9275     0.0516
 38 H      0.8850     1.0000     0.1150     0.9762     0.9249     0.0514
 39 H      0.8931     1.0000     0.1069     0.9882     0.9355     0.0527
 40 H      0.8992     1.0000     0.1008     0.9768     0.9230     0.0538
 41 H      0.8975     1.0000     0.1025     0.9777     0.9264     0.0513
 42 H      0.8867     1.0000     0.1133     0.9709     0.9174     0.0535
 43 H      0.8931     1.0000     0.1069     0.9751     0.9235     0.0516
 44 H      0.8871     1.0000     0.1129     0.9760     0.9237     0.0523
 45 C      6.2579     6.0000    -0.2579     3.9744     3.6542     0.3201
 46 C      6.2022     6.0000    -0.2022     3.9185     3.6027     0.3158
 47 C      6.2177     6.0000    -0.2177     4.0010     3.6805     0.3205
 48 C      6.2387     6.0000    -0.2387     4.0094     3.6899     0.3195
 49 C      6.1843     6.0000    -0.1843     3.9671     3.6547     0.3124
 50 H      0.8717     1.0000     0.1283     0.9716     0.9217     0.0499
 51 H      0.9003     1.0000     0.0997     0.9777     0.9265     0.0512
 52 H      0.8786     1.0000     0.1214     0.9742     0.9247     0.0495
 53 H      0.9219     1.0000     0.0781     0.9929     0.9384     0.0545
 54 H      0.8803     1.0000     0.1197     0.9811     0.9332     0.0478
 55 H      0.8888     1.0000     0.1112     0.9756     0.9235     0.0520
 56 H      0.8885     1.0000     0.1115     0.9763     0.9245     0.0517
 57 H      0.8843     1.0000     0.1157     0.9763     0.9252     0.0511
 58 H      0.8948     1.0000     0.1052     0.9771     0.9261     0.0510
 59 H      0.8892     1.0000     0.1108     0.9797     0.9296     0.0501
 60 C      6.2330     6.0000    -0.2330     4.0063     3.6856     0.3207
 61 C      6.1935     6.0000    -0.1935     4.0009     3.6814     0.3195
 62 C      6.1801     6.0000    -0.1801     3.9769     3.6648     0.3121
 63 C      6.3006     6.0000    -0.3006     3.9812     3.6529     0.3283
 64 C      6.2094     6.0000    -0.2094     3.9640     3.6444     0.3196
 65 H      0.8892     1.0000     0.1108     0.9741     0.9212     0.0529
 66 H      0.8825     1.0000     0.1175     0.9775     0.9262     0.0513
 67 H      0.8986     1.0000     0.1014     0.9810     0.9291     0.0519
 68 H      0.8838     1.0000     0.1162     0.9782     0.9267     0.0515
 69 H      0.8758     1.0000     0.1242     0.9768     0.9309     0.0459
 70 H      0.9056     1.0000     0.0944     0.9820     0.9311     0.0509
 71 H      0.8930     1.0000     0.1070     0.9750     0.9221     0.0529
 72 H      0.8787     1.0000     0.1213     0.9678     0.9163     0.0515
 73 H      0.8811     1.0000     0.1189     0.9729     0.9213     0.0516
 74 H      0.8866     1.0000     0.1134     0.9775     0.9254     0.0521
 75 C      6.2197     6.0000    -0.2197     3.9882     3.6803     0.3079
 76 C      6.2239     6.0000    -0.2239     4.0217     3.7070     0.3146
 77 C      6.1737     6.0000    -0.1737     3.9943     3.6809     0.3134
 78 C      6.2720     6.0000    -0.2720     3.9963     3.6743     0.3220
 79 C      6.1111     6.0000    -0.1111     3.8921     3.5738     0.3183
 80 H      0.8893     1.0000     0.1107     0.9808     0.9327     0.0481
 81 H      0.8873     1.0000     0.1127     0.9731     0.9229     0.0502
 82 H      0.8938     1.0000     0.1062     0.9822     0.9308     0.0514
 83 H      0.8870     1.0000     0.1130     0.9761     0.9245     0.0517
 84 H      0.8824     1.0000     0.1176     0.9796     0.9311     0.0485
 85 H      0.8954     1.0000     0.1046     0.9849     0.9349     0.0500
 86 H      0.8844     1.0000     0.1156     0.9819     0.9343     0.0476
 87 H      0.8900     1.0000     0.1100     0.9773     0.9262     0.0511
 88 H      0.9029     1.0000     0.0971     0.9857     0.9325     0.0532
 89 H      1.0014     1.0000    -0.0014     1.0597     1.0003     0.0594

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9288 B(  0-C ,  4-C ) :   0.8972 B(  0-C ,  5-H ) :   0.9175 
B(  0-C ,  6-H ) :   0.9343 B(  1-C ,  2-C ) :   0.9059 B(  1-C ,  7-H ) :   0.9355 
B(  1-C ,  8-H ) :   0.9305 B(  2-C ,  3-C ) :   0.9325 B(  2-C ,  9-H ) :   0.9328 
B(  2-C , 10-H ) :   0.9389 B(  3-C ,  4-C ) :   0.9173 B(  3-C , 11-H ) :   0.9436 
B(  3-C , 12-H ) :   0.9349 B(  4-C , 13-H ) :   0.9289 B(  4-C , 14-H ) :   0.9293 
B( 15-C , 16-C ) :   0.9096 B( 15-C , 19-C ) :   0.9080 B( 15-C , 20-H ) :   0.9385 
B( 15-C , 21-H ) :   0.9437 B( 16-C , 17-C ) :   0.9028 B( 16-C , 22-H ) :   0.9430 
B( 16-C , 23-H ) :   0.9437 B( 17-C , 18-C ) :   0.9218 B( 17-C , 24-H ) :   0.9479 
B( 17-C , 25-H ) :   0.9342 B( 18-C , 19-C ) :   0.9026 B( 18-C , 26-H ) :   0.9344 
B( 18-C , 27-H ) :   0.9334 B( 19-C , 28-H ) :   0.9501 B( 19-C , 29-H ) :   0.9358 
B( 30-C , 31-C ) :   0.9220 B( 30-C , 34-C ) :   0.9102 B( 30-C , 35-H ) :   0.9442 
B( 30-C , 36-H ) :   0.9351 B( 31-C , 32-C ) :   0.9347 B( 31-C , 37-H ) :   0.9403 
B( 31-C , 38-H ) :   0.9345 B( 32-C , 33-C ) :   0.9131 B( 32-C , 39-H ) :   0.9348 
B( 32-C , 40-H ) :   0.9291 B( 33-C , 34-C ) :   0.9349 B( 33-C , 41-H ) :   0.9432 
B( 33-C , 42-H ) :   0.9276 B( 34-C , 43-H ) :   0.9399 B( 34-C , 44-H ) :   0.9345 
B( 45-C , 46-C ) :   0.8924 B( 45-C , 49-C ) :   0.9057 B( 45-C , 50-H ) :   0.9360 
B( 45-C , 51-H ) :   0.9459 B( 46-C , 47-C ) :   0.8966 B( 46-C , 52-H ) :   0.9425 
B( 46-C , 53-H ) :   0.9453 B( 47-C , 48-C ) :   0.9188 B( 47-C , 54-H ) :   0.9459 
B( 47-C , 55-H ) :   0.9352 B( 48-C , 49-C ) :   0.9257 B( 48-C , 56-H ) :   0.9421 
B( 48-C , 57-H ) :   0.9361 B( 49-C , 58-H ) :   0.9481 B( 49-C , 59-H ) :   0.9359 
B( 60-C , 61-C ) :   0.9352 B( 60-C , 64-C ) :   0.9100 B( 60-C , 65-H ) :   0.9347 
B( 60-C , 66-H ) :   0.9345 B( 61-C , 62-C ) :   0.9270 B( 61-C , 67-H ) :   0.9304 
B( 61-C , 68-H ) :   0.9289 B( 62-C , 63-C ) :   0.8935 B( 62-C , 69-H ) :   0.9409 
B( 62-C , 70-H ) :   0.9459 B( 63-C , 64-C ) :   0.9135 B( 63-C , 71-H ) :   0.9339 
B( 63-C , 72-H ) :   0.9388 B( 64-C , 73-H ) :   0.9282 B( 64-C , 74-H ) :   0.9430 
B( 75-C , 76-C ) :   0.9264 B( 75-C , 79-C ) :   0.8879 B( 75-C , 80-H ) :   0.9513 
B( 75-C , 81-H ) :   0.9396 B( 76-C , 77-C ) :   0.9409 B( 76-C , 82-H ) :   0.9347 
B( 76-C , 83-H ) :   0.9342 B( 77-C , 78-C ) :   0.9095 B( 77-C , 84-H ) :   0.9343 
B( 77-C , 85-H ) :   0.9403 B( 78-C , 79-C ) :   0.8887 B( 78-C , 86-H ) :   0.9437 
B( 78-C , 87-H ) :   0.9447 B( 79-C , 88-H ) :   0.9297 B( 79-C , 89-H ) :   0.9476 



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

Total time                : 1833.817 sec
Integral trafo            :   17.931 sec (  1.0%)
FC preparation            :   39.771 sec (  2.2%)
I/O of integrals          :    0.575 sec (  0.0%)
K(i,j) Operators          :  100.794 sec (  5.5%)
T(i,j) pair energies      :    8.582 sec (  0.5%)
V-calculation             :    0.131 sec (  0.0%)
V**(-1/2)                 :    0.922 sec (  0.1%)
Gamma(ia|P)               :   92.598 sec (  5.0%)
Gamma-Trafo               :    6.723 sec (  0.4%)
D(virtual)                :    2.760 sec (  0.2%)
D(internal)               :  279.581 sec ( 15.2%)
W(virtual)                :    5.510 sec (  0.3%)
W(internal)               :  569.097 sec ( 31.0%)
L(virtual)                :   95.101 sec (  5.2%)
L(internal)               :    3.404 sec (  0.2%)
G(D)                      :   23.890 sec (  1.3%)
G(Z)                      :   24.950 sec (  1.4%)
Z-Vector Solution         :   60.838 sec (  3.3%)
3-Index Derivative        :  129.479 sec (  7.1%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   25.584 sec (  1.4%)
Separable Gradient (COSX) :  195.745 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272790078 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03505536  -0.01300070   0.00414123
  1:  -0.01133305  -0.01073202  -0.01882261
  2:   0.02609041   0.04344932  -0.00497179
  3:   0.00175629  -0.04095859  -0.00845488
  4:  -0.00478521  -0.03447225  -0.00610635
  5:   0.02912503   0.00926751   0.01798328
  6:  -0.00938741  -0.00563831   0.00573980
  7:  -0.01593804   0.00526062  -0.01142875
  8:   0.02596409  -0.00021629  -0.00918932
  9:  -0.01092307  -0.00956014   0.01220240
 10:  -0.01481869   0.00198398   0.00047389
 11:   0.00814339   0.01870498   0.02066530
 12:   0.01557215   0.00706566   0.01916132
 13:  -0.02848800   0.01682848   0.00471233
 14:   0.02091831   0.01135415  -0.01926308
 15:  -0.01940725  -0.01002524  -0.01374431
 16:   0.03359232   0.01696034  -0.01771698
 17:  -0.00489938  -0.00434357   0.02026877
 18:  -0.01810443   0.01151547  -0.03069702
 19:  -0.01155666  -0.00290844   0.02972510
 20:  -0.01080649   0.01552485   0.01567479
 21:   0.00747752  -0.00432560   0.01446840
 22:   0.00639297  -0.00882222   0.00708582
 23:  -0.02686251  -0.00806234   0.00928451
 24:   0.01222286  -0.03172570  -0.01885742
 25:  -0.00477171   0.00877621  -0.00894037
 26:  -0.01153486   0.00291903   0.00064720
 27:   0.01176365  -0.00435497  -0.02600032
 28:   0.03696619   0.02227265   0.01075606
 29:  -0.00052136  -0.00197506   0.00794593
 30:   0.01476525   0.01081138  -0.00795907
 31:  -0.02201256  -0.05892149   0.02927593
 32:   0.02995696   0.02191871  -0.04987920
 33:   0.00810825   0.05508858  -0.02094309
 34:  -0.04527788  -0.01737323   0.02666359
 35:  -0.01781145  -0.01439837  -0.01424415
 36:   0.00262359  -0.00118692  -0.00640812
 37:   0.00406654  -0.01003548  -0.00026890
 38:   0.00427710   0.01077145   0.01362352
 39:  -0.00874845  -0.00282368   0.00050140
 40:   0.00039207   0.00951575   0.01472179
 41:   0.00986959   0.00427325   0.00125601
 42:  -0.00116770  -0.01628670   0.01645198
 43:   0.00396663   0.00702816  -0.00629747
 44:   0.01653102   0.00136820   0.00305845
 45:  -0.01012389  -0.00441539  -0.02664414
 46:   0.03450825   0.00956191   0.00210385
 47:   0.02796283  -0.04941318   0.01817789
 48:   0.00424381   0.02823290  -0.01141538
 49:  -0.01104030  -0.00325975   0.01674635
 50:  -0.00921288  -0.00172135  -0.01036991
 51:  -0.00433393  -0.00541637   0.01599616
 52:  -0.01250097   0.01082698   0.00314433
 53:   0.00899407   0.01139324  -0.00554863
 54:  -0.02560330   0.01414289  -0.01937244
 55:  -0.00872474  -0.00716051   0.00614397
 56:   0.00194929   0.00590980   0.00407582
 57:   0.00199412   0.00754443   0.00754834
 58:   0.00000886  -0.01154601   0.00076414
 59:   0.00234615  -0.00610142  -0.00502125
 60:  -0.00180919  -0.00920877  -0.00440040
 61:   0.00144545   0.01516427  -0.00684742
 62:  -0.05335069  -0.03814046  -0.03352571
 63:   0.01405906   0.02255048   0.02457803
 64:  -0.01385543  -0.00364788  -0.00233390
 65:   0.01874242   0.00102076   0.01236848
 66:  -0.00351545   0.01087052   0.00049164
 67:   0.00200592  -0.00584207  -0.01188051
 68:  -0.01071694   0.00255425   0.01599372
 69:   0.02707628   0.02117271   0.02159781
 70:   0.01959556  -0.00072249  -0.01721433
 71:  -0.00842493  -0.00405716  -0.00356757
 72:   0.00443741  -0.00980454   0.00296300
 73:   0.00592403  -0.00875935  -0.01586015
 74:   0.00017639   0.00642307   0.01691721
 75:   0.00810739  -0.02777493  -0.02535520
 76:   0.01968406   0.01115421   0.00070797
 77:  -0.04725773  -0.00474518   0.00732334
 78:  -0.02494076   0.04803734   0.01078962
 79:   0.01803276  -0.02192673  -0.01260921
 80:  -0.03377669   0.01939686   0.01201044
 81:   0.01052266   0.00229243  -0.00598468
 82:  -0.00372816   0.00414332   0.00852714
 83:   0.02099012  -0.00985589  -0.00203809
 84:   0.01319856   0.01051244  -0.00186239
 85:   0.01979202   0.00100355   0.00601840
 86:   0.01107325  -0.03145315  -0.01627863
 87:   0.00125649  -0.00779316   0.00068664
 88:  -0.00176211   0.00793390   0.01553658
 89:  -0.00968334   0.00017646   0.00085444

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.281964
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272790078112
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (28.621592, 40.106733 44.745309)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.81399       0.14768      -0.41242
Nuclear contribution   :      0.74711      -0.14460       0.40167
                        -----------------------------------------
Total Dipole Moment    :     -0.06688       0.00308      -0.01075
                        -----------------------------------------
Magnitude (a.u.)       :      0.06781
Magnitude (Debye)      :      0.17236



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003197     0.002699     0.002202 
Rotational constants in MHz :    95.839964    80.927493    66.010062 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.062259     0.001561    -0.026826 
x,y,z [Debye]:    -0.158251     0.003967    -0.068187 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (28.621592, 40.106733 44.745309)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.81405       0.14796      -0.41117
Nuclear contribution   :      0.74711      -0.14460       0.40167
                        -----------------------------------------
Total Dipole Moment    :     -0.06695       0.00336      -0.00950
                        -----------------------------------------
Magnitude (a.u.)       :      0.06770
Magnitude (Debye)      :      0.17209



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003197     0.002699     0.002202 
Rotational constants in MHz :    95.839964    80.927493    66.010062 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.062649     0.001652    -0.025612 
x,y,z [Debye]:    -0.159242     0.004199    -0.065101 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (28.621592, 40.106733 44.745309)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.80278       0.15735      -0.38576
Nuclear contribution   :      0.74711      -0.14460       0.40167
                        -----------------------------------------
Total Dipole Moment    :     -0.05567       0.01275       0.01591
                        -----------------------------------------
Magnitude (a.u.)       :      0.05929
Magnitude (Debye)      :      0.15070



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003197     0.002699     0.002202 
Rotational constants in MHz :    95.839964    80.927493    66.010062 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.059176    -0.001368     0.003372 
x,y,z [Debye]:    -0.150413    -0.003476     0.008572 

 

Timings for individual modules:

Sum of individual times         ...     2094.648 sec (=  34.911 min)
GTO integral calculation        ...        7.848 sec (=   0.131 min)   0.4 %
SCF iterations                  ...      249.491 sec (=   4.158 min)  11.9 %
MP2 module                      ...     1837.309 sec (=  30.622 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 1 seconds 164 msec
