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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.76  18.44  17.93  #1
| 14>   C  19.85  18.62  16.42  #2
| 15>   C  20.47  17.38  15.81  #3
| 16>   C  20.85  16.43  16.94  #4
| 17>   C  20.27  17.03  18.2  #5
| 18>   H  18.72  18.43  18.07  #6
| 19>   H  20.14  19.26  18.53  #7
| 20>   H  20.55  19.52  16.36  #8
| 21>   H  18.83  18.84  16.09  #9
| 22>   H  21.36  17.7  15.23  #10
| 23>   H  19.66  17.01  15.14  #11
| 24>   H  21.89  16.16  17.02  #12
| 25>   H  20.34  15.48  16.78  #13
| 26>   H  21.07  17.11  18.94  #14
| 27>   H  19.44  16.41  18.65  #15
| 28>   C  21.31  22.06  15.27  #16
| 29>   C  21.47  23.55  15.76  #17
| 30>   C  20.3  24.4  15.19  #18
| 31>   C  19.78  23.55  14.05  #19
| 32>   C  20.59  22.19  13.92  #20
| 33>   H  20.73  21.52  16.04  #21
| 34>   H  22.28  21.62  15.06  #22
| 35>   H  22.43  23.79  15.23  #23
| 36>   H  21.55  23.71  16.85  #24
| 37>   H  20.74  25.28  14.73  #25
| 38>   H  19.53  24.65  15.99  #26
| 39>   H  19.78  24.17  13.13  #27
| 40>   H  18.79  23.26  14.3  #28
| 41>   H  21.4  22.37  13.15  #29
| 42>   H  19.98  21.31  13.69  #30
| 43>   C  15.77  20.71  16.68  #31
| 44>   C  15.55  19.32  16.03  #32
| 45>   C  15.83  19.34  14.52  #33
| 46>   C  16.57  20.62  14.3  #34
| 47>   C  16.31  21.55  15.54  #35
| 48>   H  16.33  20.71  17.62  #36
| 49>   H  14.76  21.03  16.95  #37
| 50>   H  14.54  19.01  16.19  #38
| 51>   H  16.18  18.74  16.7  #39
| 52>   H  14.9  19.33  13.97  #40
| 53>   H  16.46  18.49  14.31  #41
| 54>   H  16.17  21.11  13.43  #42
| 55>   H  17.68  20.44  14.14  #43
| 56>   H  15.47  22.21  15.25  #44
| 57>   H  17.29  22.14  15.81  #45
| 58>   C  25.16  20.34  14.52  #46
| 59>   C  24.38  20.11  13.24  #47
| 60>   C  25.31  19.18  12.38  #48
| 61>   C  26.74  19.22  13.05  #49
| 62>   C  26.66  20.07  14.33  #50
| 63>   H  24.8  19.67  15.32  #51
| 64>   H  25.04  21.33  14.98  #52
| 65>   H  24.12  21.11  12.79  #53
| 66>   H  23.43  19.51  13.31  #54
| 67>   H  25.39  19.33  11.27  #55
| 68>   H  24.96  18.15  12.43  #56
| 69>   H  27.38  19.66  12.3  #57
| 70>   H  27.11  18.22  13.29  #58
| 71>   H  27.21  21.03  14.45  #59
| 72>   H  26.9  19.47  15.21  #60
| 73>   C  17.98  19.69  10.96  #61
| 74>   C  18.11  19  9.59  #62
| 75>   C  19.11  17.78  9.8  #63
| 76>   C  19.27  17.61  11.33  #64
| 77>   C  18.4  18.69  12.07  #65
| 78>   H  16.97  20.16  11.24  #66
| 79>   H  18.75  20.53  10.87  #67
| 80>   H  18.55  19.79  8.94  #68
| 81>   H  17.25  18.7  9.02  #69
| 82>   H  20  18.21  9.31  #70
| 83>   H  18.7  16.85  9.25  #71
| 84>   H  20.32  17.61  11.61  #72
| 85>   H  18.89  16.6  11.65  #73
| 86>   H  18.89  19.08  12.97  #74
| 87>   H  17.55  18.09  12.43  #75
| 88>   C  17.42  27.16  15.39  #76
| 89>   C  16.88  26.34  14.19  #77
| 90>   C  16.24  25.01  14.87  #78
| 91>   C  16.42  25.1  16.41  #79
| 92>   C  16.95  26.49  16.68  #80
| 93>   H  17.14  28.23  15.29  #81
| 94>   H  18.52  27.07  15.44  #82
| 95>   H  17.61  26.09  13.4  #83
| 96>   H  16.15  26.88  13.6  #84
| 97>   H  16.65  24.11  14.4  #85
| 98>   H  15.17  24.89  14.68  #86
| 99>   H  17.21  24.43  16.74  #87
|100>   H  15.46  24.91  16.92  #88
|101>   H  17.83  26.54  17.36  #89
|102>   H  16.19  27.07  17.22  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.760000   18.440000   17.930000
  C     19.850000   18.620000   16.420000
  C     20.470000   17.380000   15.810000
  C     20.850000   16.430000   16.940000
  C     20.270000   17.030000   18.200000
  H     18.720000   18.430000   18.070000
  H     20.140000   19.260000   18.530000
  H     20.550000   19.520000   16.360000
  H     18.830000   18.840000   16.090000
  H     21.360000   17.700000   15.230000
  H     19.660000   17.010000   15.140000
  H     21.890000   16.160000   17.020000
  H     20.340000   15.480000   16.780000
  H     21.070000   17.110000   18.940000
  H     19.440000   16.410000   18.650000
  C     21.310000   22.060000   15.270000
  C     21.470000   23.550000   15.760000
  C     20.300000   24.400000   15.190000
  C     19.780000   23.550000   14.050000
  C     20.590000   22.190000   13.920000
  H     20.730000   21.520000   16.040000
  H     22.280000   21.620000   15.060000
  H     22.430000   23.790000   15.230000
  H     21.550000   23.710000   16.850000
  H     20.740000   25.280000   14.730000
  H     19.530000   24.650000   15.990000
  H     19.780000   24.170000   13.130000
  H     18.790000   23.260000   14.300000
  H     21.400000   22.370000   13.150000
  H     19.980000   21.310000   13.690000
  C     15.770000   20.710000   16.680000
  C     15.550000   19.320000   16.030000
  C     15.830000   19.340000   14.520000
  C     16.570000   20.620000   14.300000
  C     16.310000   21.550000   15.540000
  H     16.330000   20.710000   17.620000
  H     14.760000   21.030000   16.950000
  H     14.540000   19.010000   16.190000
  H     16.180000   18.740000   16.700000
  H     14.900000   19.330000   13.970000
  H     16.460000   18.490000   14.310000
  H     16.170000   21.110000   13.430000
  H     17.680000   20.440000   14.140000
  H     15.470000   22.210000   15.250000
  H     17.290000   22.140000   15.810000
  C     25.160000   20.340000   14.520000
  C     24.380000   20.110000   13.240000
  C     25.310000   19.180000   12.380000
  C     26.740000   19.220000   13.050000
  C     26.660000   20.070000   14.330000
  H     24.800000   19.670000   15.320000
  H     25.040000   21.330000   14.980000
  H     24.120000   21.110000   12.790000
  H     23.430000   19.510000   13.310000
  H     25.390000   19.330000   11.270000
  H     24.960000   18.150000   12.430000
  H     27.380000   19.660000   12.300000
  H     27.110000   18.220000   13.290000
  H     27.210000   21.030000   14.450000
  H     26.900000   19.470000   15.210000
  C     17.980000   19.690000   10.960000
  C     18.110000   19.000000    9.590000
  C     19.110000   17.780000    9.800000
  C     19.270000   17.610000   11.330000
  C     18.400000   18.690000   12.070000
  H     16.970000   20.160000   11.240000
  H     18.750000   20.530000   10.870000
  H     18.550000   19.790000    8.940000
  H     17.250000   18.700000    9.020000
  H     20.000000   18.210000    9.310000
  H     18.700000   16.850000    9.250000
  H     20.320000   17.610000   11.610000
  H     18.890000   16.600000   11.650000
  H     18.890000   19.080000   12.970000
  H     17.550000   18.090000   12.430000
  C     17.420000   27.160000   15.390000
  C     16.880000   26.340000   14.190000
  C     16.240000   25.010000   14.870000
  C     16.420000   25.100000   16.410000
  C     16.950000   26.490000   16.680000
  H     17.140000   28.230000   15.290000
  H     18.520000   27.070000   15.440000
  H     17.610000   26.090000   13.400000
  H     16.150000   26.880000   13.600000
  H     16.650000   24.110000   14.400000
  H     15.170000   24.890000   14.680000
  H     17.210000   24.430000   16.740000
  H     15.460000   24.910000   16.920000
  H     17.830000   26.540000   17.360000
  H     16.190000   27.070000   17.220000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.340988   34.846550   33.882790
   1 C     6.0000    0    12.011   37.511064   35.186701   31.029303
   2 C     6.0000    0    12.011   38.682694   32.843440   29.876570
   3 C     6.0000    0    12.011   39.400790   31.048200   32.011961
   4 C     6.0000    0    12.011   38.304749   32.182036   34.393016
   5 H     1.0000    0     1.008   35.375673   34.827653   34.147351
   6 H     1.0000    0     1.008   38.059084   36.396125   35.016625
   7 H     1.0000    0     1.008   38.833872   36.887454   30.915920
   8 H     1.0000    0     1.008   35.583543   35.602440   30.405693
   9 H     1.0000    0     1.008   40.364550   33.448153   28.780529
  10 H     1.0000    0     1.008   37.152016   32.144242   28.610454
  11 H     1.0000    0     1.008   41.366105   30.537974   32.163139
  12 H     1.0000    0     1.008   38.437030   29.252961   31.709605
  13 H     1.0000    0     1.008   39.816530   32.333214   35.791413
  14 H     1.0000    0     1.008   36.736276   31.010406   35.243392
  15 C     6.0000    0    12.011   40.270064   41.687359   28.856118
  16 C     6.0000    0    12.011   40.572420   44.503050   29.782084
  17 C     6.0000    0    12.011   38.361441   46.109318   28.704940
  18 C     6.0000    0    12.011   37.378783   44.503050   26.550652
  19 C     6.0000    0    12.011   38.909461   41.933023   26.304988
  20 H     1.0000    0     1.008   39.174023   40.666906   30.311207
  21 H     1.0000    0     1.008   42.103098   40.855879   28.459276
  22 H     1.0000    0     1.008   42.386557   44.956585   28.780529
  23 H     1.0000    0     1.008   40.723598   44.805407   31.841885
  24 H     1.0000    0     1.008   39.192920   47.772277   27.835666
  25 H     1.0000    0     1.008   36.906351   46.581749   30.216721
  26 H     1.0000    0     1.008   37.378783   45.674681   24.812104
  27 H     1.0000    0     1.008   35.507954   43.955030   27.023084
  28 H     1.0000    0     1.008   40.440139   42.273174   24.849899
  29 H     1.0000    0     1.008   37.756728   40.270064   25.870351
  30 C     6.0000    0    12.011   29.800981   39.136228   31.520632
  31 C     6.0000    0    12.011   29.385241   36.509509   30.292310
  32 C     6.0000    0    12.011   29.914365   36.547303   27.438823
  33 C     6.0000    0    12.011   31.312762   38.966153   27.023084
  34 C     6.0000    0    12.011   30.821433   40.723598   29.366344
  35 H     1.0000    0     1.008   30.859228   39.136228   33.296974
  36 H     1.0000    0     1.008   27.892358   39.740941   32.030858
  37 H     1.0000    0     1.008   27.476618   35.923694   30.594666
  38 H     1.0000    0     1.008   30.575769   35.413468   31.558426
  39 H     1.0000    0     1.008   28.156919   36.528406   26.399474
  40 H     1.0000    0     1.008   31.104892   34.941036   27.041981
  41 H     1.0000    0     1.008   30.556872   39.892119   25.379022
  42 H     1.0000    0     1.008   33.410358   38.626002   26.720728
  43 H     1.0000    0     1.008   29.234063   41.970817   28.818324
  44 H     1.0000    0     1.008   32.673365   41.838537   29.876570
  45 C     6.0000    0    12.011   47.545510   38.437030   27.438823
  46 C     6.0000    0    12.011   46.071523   38.002393   25.019974
  47 C     6.0000    0    12.011   47.828968   36.244947   23.394810
  48 C     6.0000    0    12.011   50.531277   36.320536   24.660926
  49 C     6.0000    0    12.011   50.380099   37.926804   27.079775
  50 H     1.0000    0     1.008   46.865208   37.170913   28.950604
  51 H     1.0000    0     1.008   47.318742   40.307858   28.308097
  52 H     1.0000    0     1.008   45.580194   39.892119   24.169597
  53 H     1.0000    0     1.008   44.276283   36.868557   25.152255
  54 H     1.0000    0     1.008   47.980147   36.528406   21.297214
  55 H     1.0000    0     1.008   47.167564   34.298529   23.489296
  56 H     1.0000    0     1.008   51.740702   37.152016   23.243631
  57 H     1.0000    0     1.008   51.230475   34.430810   25.114460
  58 H     1.0000    0     1.008   51.419448   39.740941   27.306543
  59 H     1.0000    0     1.008   50.833633   36.792968   28.742734
  60 C     6.0000    0    12.011   33.977276   37.208708   20.711398
  61 C     6.0000    0    12.011   34.222940   35.904797   18.122474
  62 C     6.0000    0    12.011   36.112666   33.599331   18.519316
  63 C     6.0000    0    12.011   36.415023   33.278077   21.410597
  64 C     6.0000    0    12.011   34.770961   35.318981   22.808994
  65 H     1.0000    0     1.008   32.068652   38.096879   21.240522
  66 H     1.0000    0     1.008   35.432365   38.796078   20.541323
  67 H     1.0000    0     1.008   35.054420   37.397680   16.894152
  68 H     1.0000    0     1.008   32.597776   35.337879   17.045330
  69 H     1.0000    0     1.008   37.794523   34.411913   17.593350
  70 H     1.0000    0     1.008   35.337879   31.841885   17.479967
  71 H     1.0000    0     1.008   38.399235   33.278077   21.939720
  72 H     1.0000    0     1.008   35.696927   31.369454   22.015309
  73 H     1.0000    0     1.008   35.696927   36.055975   24.509748
  74 H     1.0000    0     1.008   33.164694   34.185146   23.489296
  75 C     6.0000    0    12.011   32.919029   51.324962   29.082885
  76 C     6.0000    0    12.011   31.898577   49.775386   26.815214
  77 C     6.0000    0    12.011   30.689152   47.262051   28.100228
  78 C     6.0000    0    12.011   31.029303   47.432126   31.010406
  79 C     6.0000    0    12.011   32.030858   50.058845   31.520632
  80 H     1.0000    0     1.008   32.389906   53.346969   28.893913
  81 H     1.0000    0     1.008   34.997728   51.154886   29.177372
  82 H     1.0000    0     1.008   33.278077   49.302955   25.322330
  83 H     1.0000    0     1.008   30.519077   50.795838   25.700275
  84 H     1.0000    0     1.008   31.463940   45.561297   27.212056
  85 H     1.0000    0     1.008   28.667145   47.035283   27.741180
  86 H     1.0000    0     1.008   32.522187   46.166009   31.634015
  87 H     1.0000    0     1.008   29.215166   47.073078   31.974166
  88 H     1.0000    0     1.008   33.693817   50.153332   32.805646
  89 H     1.0000    0     1.008   30.594666   51.154886   32.541084

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.523351568089     0.00000000     0.00000000
 C      2   1   0     1.514628667364   109.06600457     0.00000000
 C      3   2   1     1.524401521910   108.28228296   356.94515019
 C      4   3   2     1.511290838985   105.95816346     7.95619592
 H      1   2   3     1.049428415853   101.06439412   245.21173388
 H      1   2   3     1.084804129786   115.99132047   130.79427911
 H      2   1   3     1.141753038095   100.45441709   242.26993094
 H      2   1   3     1.094394809929   105.52047475   124.21372441
 H      3   2   1     1.109459327781   107.62475203   236.22561537
 H      3   2   1     1.114405671199   102.49893062   118.69689226
 H      4   3   2     1.077450694928   116.86052679   239.60160348
 H      4   3   2     1.090045870594   108.52345872   122.32584011
 H      5   4   3     1.092703070372   108.22237410   232.73993172
 H      5   4   3     1.129513169467   113.34367008   113.02547054
 C      8   2   1     2.866583332122   151.76132242   223.51689192
 C     16   8   2     1.576642001217   138.25451667   115.07633462
 C     17  16   8     1.554445238662   109.05184196   253.29994766
 C     18  17  16     1.514100392973   103.15640961   341.66501919
 C     16   8   2     1.535512943612   106.55915270   339.79918036
 H     16   8   2     1.104943437466    33.15629127    88.64238334
 H     16   8   2     1.085633455638    87.20964690   233.46047019
 H     17  16   8     1.122541758689    98.16953993   137.98711446
 H     17  16   8     1.104581368664   116.80307836    18.33634494
 H     18  17  16     1.086093918591   107.06376864   230.11710314
 H     18  17  16     1.138156404015   111.81309281   105.60641092
 H     19  18  17     1.109414259869   108.09772998   234.38703277
 H     19  18  17     1.061461256947   107.23919594   115.39177666
 H     20  16   8     1.131989399244   106.02028285   236.34320150
 H     20  16   8     1.095171219490   112.19647463   359.57681063
 C      9   2   1     3.634363768254   147.05684271    44.39163866
 C     31   9   2     1.550161281932    65.79827048   211.59434774
 C     32  31   9     1.535871088340   112.00567602   280.40930073
 C     33  32  31     1.494790955284   104.24690347    14.85614664
 C     31   9   2     1.515519712838    82.12980036   102.98741931
 H     31   9   2     1.094166349327    73.05490802   340.87049711
 H     31   9   2     1.093343495888   165.57278691   256.07684508
 H     32  31   9     1.068550419962   109.35965956   159.63791051
 H     32  31   9     1.087290209650    97.91512244    47.88640298
 H     33  32  31     1.080509139249   110.08488750   255.69084855
 H     33  32  31     1.078656571852   106.71575475   132.29632171
 H     34  33  32     1.075639344762   108.96733889   224.53869139
 H     34  33  32     1.135825690852   111.64319972   104.38530511
 H     35  31   9     1.106932698948   104.90139953   168.60400323
 H     35  31   9     1.175329740966   113.73641259   292.79608908
 C     22  16   8     3.197561570947   178.50615220   276.67250758
 C     46  22  16     1.516476178514    74.92928621   175.58637738
 C     47  46  22     1.571432467528   104.31715802   187.92993069
 C     48  47  46     1.579683512606   106.77630857   345.66709833
 C     46  22  16     1.535903642811   166.14227418   296.49730873
 H     46  22  16     1.103856874780    80.02830600    60.91675355
 H     46  22  16     1.098225841983    57.99400099   309.88522419
 H     47  46  22     1.126987133911   108.73032220    63.21738087
 H     47  46  22     1.125788612485   117.54117934   300.68893870
 H     48  47  46     1.122942563090   120.26977773   218.73435443
 H     48  47  46     1.088990358084   110.14649185   101.72380771
 H     49  48  47     1.079675877289   104.61333325   243.25208028
 H     49  48  47     1.092931836850   112.11267744   125.33573892
 H     50  46  52     1.112879148875   108.52258969   345.20601721
 H     50  46  52     1.091787525116   102.21515744    97.11056600
 C     43  34  33     3.280990704040   105.19549152    83.30964580
 C     61  43  34     1.539447953001   166.58494626   263.85765018
 C     62  61  43     1.591383046284   106.21493609   318.48943629
 C     63  62  61     1.547707982793   106.23745351    12.55690733
 C     61  43  34     1.551934276959    58.58839207   240.74876956
 H     61  43  34     1.148651383145    65.78304585    14.78698204
 H     61  43  34     1.143066052335    88.27646183   125.54969445
 H     62  61  67     1.113642671596   103.58189907   337.73559599
 H     62  61  67     1.074476616777   121.98203424   224.21429950
 H     63  62  61     1.103222552344    98.59895450   254.92438533
 H     63  62  61     1.155638351735   109.34170080   136.92312416
 H     64  63  62     1.086692228738   110.76909739   232.85977731
 H     64  63  62     1.125566524022   110.16404268   117.55303542
 H     65  61  43     1.096448813215   118.60958960   321.51059340
 H     65  61  43     1.100954131651   112.09203939    85.14509655
 C     26  18  17     3.333496662665   117.84627762   161.97177331
 C     76  26  18     1.550483795465    87.79565838    62.60189709
 C     77  76  26     1.625084613182   104.24942713    63.45649813
 C     78  77  76     1.553093686807   108.77436246     0.19714100
 C     79  78  77     1.511919310016   105.72253207     7.78737916
 H     76  26  18     1.110540408990   154.32600893   285.45277089
 H     76  26  18     1.104807675571    45.59719135   301.79561647
 H     77  76  26     1.104309739158   116.30623921   299.64514621
 H     77  76  26     1.082866566111   113.12518985   185.07419871
 H     78  77  76     1.094988584415   110.21919459   232.67907534
 H     78  77  76     1.093343495888   113.73624214   119.30767798
 H     79  78  77     1.087152243248   110.45626419   254.78989791
 H     79  78  77     1.103539759139   110.33161109   129.52948584
 H     80  79  78     1.113238518917   115.30762574   227.84185270
 H     80  79  78     1.097998178505   109.31894857   112.55307227

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.878717269368     0.00000000     0.00000000
 C      2   1   0     2.862233375904   109.06600457     0.00000000
 C      3   2   1     2.880701394542   108.28228296   356.94515019
 C      4   3   2     2.855925794386   105.95816346     7.95619592
 H      1   2   3     1.983132303117   101.06439412   245.21173388
 H      1   2   3     2.049982714242   115.99132047   130.79427911
 H      2   1   3     2.157600554573   100.45441709   242.26993094
 H      2   1   3     2.068106473151   105.52047475   124.21372441
 H      3   2   1     2.096574286230   107.62475203   236.22561537
 H      3   2   1     2.105921520654   102.49893062   118.69689226
 H      4   3   2     2.036086736216   116.86052679   239.60160348
 H      4   3   2     2.059888168835   108.52345872   122.32584011
 H      5   4   3     2.064909548698   108.22237410   232.73993172
 H      5   4   3     2.134470554951   113.34367008   113.02547054
 C      8   2   1     5.417057437774   151.76132242   223.51689192
 C     16   8   2     2.979421593537   138.25451667   115.07633462
 C     17  16   8     2.937475791250   109.05184196   253.29994766
 C     18  17  16     2.861235081981   103.15640961   341.66501919
 C     16   8   2     2.901698938518   106.55915270   339.79918036
 H     16   8   2     2.088040490285    33.15629127    88.64238334
 H     16   8   2     2.051549912978    87.20964690   233.46047019
 H     17  16   8     2.121296497812    98.16953993   137.98711446
 H     17  16   8     2.087356279407   116.80307836    18.33634494
 H     18  17  16     2.052420061854   107.06376864   230.11710314
 H     18  17  16     2.150803901157   111.81309281   105.60641092
 H     19  18  17     2.096489120219   108.09772998   234.38703277
 H     19  18  17     2.005871077398   107.23919594   115.39177666
 H     20  16   8     2.139149951073   106.02028285   236.34320150
 H     20  16   8     2.069573674589   112.19647463   359.57681063
 C      9   2   1     6.867952193047   147.05684271    44.39163866
 C     31   9   2     2.929380286259    65.79827048   211.59434774
 C     32  31   9     2.902375733971   112.00567602   280.40930073
 C     33  32  31     2.824745532950   104.24690347    14.85614664
 C     31   9   2     2.863917207822    82.12980036   102.98741931
 H     31   9   2     2.067674745181    73.05490802   340.87049711
 H     31   9   2     2.066119777532   165.57278691   256.07684508
 H     32  31   9     2.019267654014   109.35965956   159.63791051
 H     32  31   9     2.054680724332    97.91512244    47.88640298
 H     33  32  31     2.041866358379   110.08488750   255.69084855
 H     33  32  31     2.038365513355   106.71575475   132.29632171
 H     34  33  32     2.032663780471   108.96733889   224.53869139
 H     34  33  32     2.146399491583   111.64319972   104.38530511
 H     35  31   9     2.091799649694   104.90139953   168.60400323
 H     35  31   9     2.221051327479   113.73641259   292.79608908
 C     22  16   8     6.042515665442   178.50615220   276.67250758
 C     46  22  16     2.865724666007    74.92928621   175.58637738
 C     47  46  22     2.969577001579   104.31715802   187.92993069
 C     48  47  46     2.985169217097   106.77630857   345.66709833
 C     46  22  16     2.902437253005   166.14227418   296.49730873
 H     46  22  16     2.085987184381    80.02830600    60.91675355
 H     46  22  16     2.075346074544    57.99400099   309.88522419
 H     47  46  22     2.129697039544   108.73032220    63.21738087
 H     47  46  22     2.127432162283   117.54117934   300.68893870
 H     48  47  46     2.122053908364   120.26977773   218.73435443
 H     48  47  46     2.057893539260   110.14649185   101.72380771
 H     49  48  47     2.040291721478   104.61333325   243.25208028
 H     49  48  47     2.065341854690   112.11267744   125.33573892
 H     50  46  52     2.103036811524   108.52258969   345.20601721
 H     50  46  52     2.063179418902   102.21515744    97.11056600
 C     43  34  33     6.200173878578   105.19549152    83.30964580
 C     61  43  34     2.909135028598   166.58494626   263.85765018
 C     62  61  43     3.007278131642   106.21493609   318.48943629
 C     63  62  61     2.924744222762   106.23745351    12.55690733
 C     61  43  34     2.932730761297    58.58839207   240.74876956
 H     61  43  34     2.170636537493    65.78304585    14.78698204
 H     61  43  34     2.160081791895    88.27646183   125.54969445
 H     62  61  67     2.104479660365   103.58189907   337.73559599
 H     62  61  67     2.030466543010   121.98203424   224.21429950
 H     63  62  61     2.084788488695    98.59895450   254.92438533
 H     63  62  61     2.183839994635   109.34170080   136.92312416
 H     64  63  62     2.053550704176   110.76909739   232.85977731
 H     64  63  62     2.127012475912   110.16404268   117.55303542
 H     65  61  43     2.071987976839   118.60958960   321.51059340
 H     65  61  43     2.080501794830   112.09203939    85.14509655
 C     26  18  17     6.299395760778   117.84627762   161.97177331
 C     76  26  18     2.929989748512    87.79565838    62.60189709
 C     77  76  26     3.070964863363   104.24942713    63.45649813
 C     78  77  76     2.934921728387   108.77436246     0.19714100
 C     79  78  77     2.857113432518   105.72253207     7.78737916
 H     76  26  18     2.098617233644   154.32600893   285.45277089
 H     76  26  18     2.087783937483    45.59719135   301.79561647
 H     77  76  26     2.086842974031   116.30623921   299.64514621
 H     77  76  26     2.046321249529   113.12518985   185.07419871
 H     78  77  76     2.069228544315   110.21919459   232.67907534
 H     78  77  76     2.066119777532   113.73624214   119.30767798
 H     79  78  77     2.054420005618   110.45626419   254.78989791
 H     79  78  77     2.085387922666   110.33161109   129.52948584
 H     80  79  78     2.103715922485   115.30762574   227.84185270
 H     80  79  78     2.074915852919   109.31894857   112.55307227

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86693
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    156876
          la=0 lb=0:  30382 shell pairs
          la=1 lb=0:  27393 shell pairs
          la=1 lb=1:   6239 shell pairs
          la=2 lb=0:  10030 shell pairs
          la=2 lb=1:   4450 shell pairs
          la=2 lb=2:    833 shell pairs
          la=3 lb=0:   4535 shell pairs
          la=3 lb=1:   1995 shell pairs
          la=3 lb=2:    692 shell pairs
          la=3 lb=3:    144 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=   3016.183483469185 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.5 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            ....   3016.1834834692 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.003e-05
Time for diagonalization                   ...    0.259 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.237 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.918 sec

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

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

Total number of grid points                  ...    46730
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95034
Total number of batches                      ...     1527
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204648
Total number of batches                      ...     3241
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.373 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4289312543   0.000000000000 0.03566337  0.00042678  0.2191172 0.7000
  1  -1170.0585878752  -0.629656620925 0.02793255  0.00034303  0.1632764 0.7000
                               ***Turning on DIIS***
  2  -1170.4300712693  -0.371483394159 0.01981289  0.00022980  0.1211383 0.7000
  3  -1174.7547719719  -4.324700702580 0.04703259  0.00050701  0.0892397 0.0000
  4  -1170.9778185410   3.776953430961 0.00670895  0.00009590  0.0077257 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.21963101  -0.2418124692  0.000966  0.000966  0.003263  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19085762   0.0287733860  0.000352  0.000482  0.002492  0.000037
  7  -1171.19098945  -0.0001318240  0.000145  0.000323  0.000974  0.000015
  8  -1171.19100956  -0.0000201100  0.000045  0.000044  0.000296  0.000004
  9  -1171.19101083  -0.0000012763  0.000010  0.000011  0.000039  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.286812287 Eh
New exchange energy                            =   -177.286949462 Eh
Exchange energy change after final integration =     -0.000137175 Eh
Total energy after final integration           =  -1171.191148019 Eh
Final COS-X integration done in                =    44.962 sec

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

Total Energy       :        -1171.19114802 Eh          -31869.73136 eV

Components:
Nuclear Repulsion  :         3016.18348347 Eh           82074.52517 eV
Electronic Energy  :        -4187.37463149 Eh         -113944.25654 eV
One Electron Energy:        -7585.46588860 Eh         -206411.02056 eV
Two Electron Energy:         3398.09125712 Eh           92466.76403 eV
Max COSX asymmetry :            0.00000448 Eh               0.00012 eV

Virial components:
Potential Energy   :        -2340.85046558 Eh          -63697.77950 eV
Kinetic Energy     :         1169.65931756 Eh           31828.04814 eV
Virial Ratio       :            2.00130964


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

  Last Energy change         ...   -9.2223e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0069e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3909e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9447e-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     -11.226636      -305.4923 
   1   2.0000     -11.224482      -305.4337 
   2   2.0000     -11.223636      -305.4107 
   3   2.0000     -11.219585      -305.3004 
   4   2.0000     -11.218972      -305.2837 
   5   2.0000     -11.218279      -305.2649 
   6   2.0000     -11.215958      -305.2017 
   7   2.0000     -11.215357      -305.1854 
   8   2.0000     -11.215148      -305.1797 
   9   2.0000     -11.214043      -305.1496 
  10   2.0000     -11.213576      -305.1369 
  11   2.0000     -11.213046      -305.1225 
  12   2.0000     -11.212987      -305.1209 
  13   2.0000     -11.212964      -305.1203 
  14   2.0000     -11.212617      -305.1108 
  15   2.0000     -11.211682      -305.0854 
  16   2.0000     -11.211488      -305.0801 
  17   2.0000     -11.210358      -305.0493 
  18   2.0000     -11.210138      -305.0434 
  19   2.0000     -11.209593      -305.0285 
  20   2.0000     -11.208978      -305.0118 
  21   2.0000     -11.208718      -305.0047 
  22   2.0000     -11.206295      -304.9388 
  23   2.0000     -11.206203      -304.9363 
  24   2.0000     -11.206131      -304.9343 
  25   2.0000     -11.206114      -304.9339 
  26   2.0000     -11.205451      -304.9158 
  27   2.0000     -11.204978      -304.9029 
  28   2.0000     -11.201887      -304.8189 
  29   2.0000     -11.195262      -304.6386 
  30   2.0000      -1.118030       -30.4231 
  31   2.0000      -1.112259       -30.2661 
  32   2.0000      -1.104165       -30.0459 
  33   2.0000      -1.102640       -30.0043 
  34   2.0000      -1.097031       -29.8517 
  35   2.0000      -1.095095       -29.7990 
  36   2.0000      -0.972000       -26.4495 
  37   2.0000      -0.970553       -26.4101 
  38   2.0000      -0.963684       -26.2232 
  39   2.0000      -0.959405       -26.1067 
  40   2.0000      -0.958343       -26.0778 
  41   2.0000      -0.958306       -26.0768 
  42   2.0000      -0.956696       -26.0330 
  43   2.0000      -0.954708       -25.9789 
  44   2.0000      -0.950874       -25.8746 
  45   2.0000      -0.946588       -25.7580 
  46   2.0000      -0.945769       -25.7357 
  47   2.0000      -0.940644       -25.5962 
  48   2.0000      -0.776819       -21.1383 
  49   2.0000      -0.773484       -21.0476 
  50   2.0000      -0.772315       -21.0158 
  51   2.0000      -0.769459       -20.9381 
  52   2.0000      -0.766981       -20.8706 
  53   2.0000      -0.764461       -20.8020 
  54   2.0000      -0.761910       -20.7326 
  55   2.0000      -0.761079       -20.7100 
  56   2.0000      -0.757871       -20.6227 
  57   2.0000      -0.757286       -20.6068 
  58   2.0000      -0.754500       -20.5310 
  59   2.0000      -0.752800       -20.4847 
  60   2.0000      -0.665434       -18.1074 
  61   2.0000      -0.662816       -18.0361 
  62   2.0000      -0.657725       -17.8976 
  63   2.0000      -0.649432       -17.6719 
  64   2.0000      -0.647316       -17.6144 
  65   2.0000      -0.642000       -17.4697 
  66   2.0000      -0.639157       -17.3924 
  67   2.0000      -0.637181       -17.3386 
  68   2.0000      -0.636696       -17.3254 
  69   2.0000      -0.629425       -17.1275 
  70   2.0000      -0.624005       -16.9800 
  71   2.0000      -0.622224       -16.9316 
  72   2.0000      -0.584524       -15.9057 
  73   2.0000      -0.581326       -15.8187 
  74   2.0000      -0.576760       -15.6944 
  75   2.0000      -0.573401       -15.6030 
  76   2.0000      -0.571913       -15.5626 
  77   2.0000      -0.568006       -15.4562 
  78   2.0000      -0.567611       -15.4455 
  79   2.0000      -0.566960       -15.4278 
  80   2.0000      -0.562090       -15.2952 
  81   2.0000      -0.561265       -15.2728 
  82   2.0000      -0.557521       -15.1709 
  83   2.0000      -0.552764       -15.0415 
  84   2.0000      -0.490688       -13.3523 
  85   2.0000      -0.487903       -13.2765 
  86   2.0000      -0.487570       -13.2675 
  87   2.0000      -0.483656       -13.1609 
  88   2.0000      -0.482852       -13.1391 
  89   2.0000      -0.481755       -13.1092 
  90   2.0000      -0.481135       -13.0924 
  91   2.0000      -0.478747       -13.0274 
  92   2.0000      -0.477450       -12.9921 
  93   2.0000      -0.475688       -12.9441 
  94   2.0000      -0.474152       -12.9023 
  95   2.0000      -0.471921       -12.8416 
  96   2.0000      -0.469503       -12.7758 
  97   2.0000      -0.464327       -12.6350 
  98   2.0000      -0.462529       -12.5861 
  99   2.0000      -0.461841       -12.5673 
 100   2.0000      -0.461068       -12.5463 
 101   2.0000      -0.460077       -12.5193 
 102   2.0000      -0.457152       -12.4397 
 103   2.0000      -0.454306       -12.3623 
 104   2.0000      -0.453397       -12.3376 
 105   2.0000      -0.451095       -12.2749 
 106   2.0000      -0.450633       -12.2623 
 107   2.0000      -0.446755       -12.1568 
 108   2.0000      -0.444227       -12.0880 
 109   2.0000      -0.442966       -12.0537 
 110   2.0000      -0.442300       -12.0356 
 111   2.0000      -0.439958       -11.9719 
 112   2.0000      -0.438665       -11.9367 
 113   2.0000      -0.434328       -11.8187 
 114   2.0000      -0.433935       -11.8080 
 115   2.0000      -0.433628       -11.7996 
 116   2.0000      -0.429722       -11.6933 
 117   2.0000      -0.427511       -11.6332 
 118   2.0000      -0.417334       -11.3562 
 119   2.0000      -0.416776       -11.3410 
 120   0.0000       0.102783         2.7969 
 121   0.0000       0.117118         3.1870 
 122   0.0000       0.122444         3.3319 
 123   0.0000       0.126020         3.4292 
 124   0.0000       0.138460         3.7677 
 125   0.0000       0.140073         3.8116 
 126   0.0000       0.146295         3.9809 
 127   0.0000       0.149958         4.0806 
 128   0.0000       0.153628         4.1804 
 129   0.0000       0.157292         4.2801 
 130   0.0000       0.159526         4.3409 
 131   0.0000       0.166913         4.5419 
 132   0.0000       0.168657         4.5894 
 133   0.0000       0.171050         4.6545 
 134   0.0000       0.174039         4.7358 
 135   0.0000       0.178712         4.8630 
 136   0.0000       0.180580         4.9138 
 137   0.0000       0.183426         4.9913 
 138   0.0000       0.184305         5.0152 
 139   0.0000       0.186110         5.0643 
 140   0.0000       0.188926         5.1409 
 141   0.0000       0.190595         5.1864 
 142   0.0000       0.193116         5.2549 
 143   0.0000       0.197611         5.3773 
 144   0.0000       0.198758         5.4085 
 145   0.0000       0.201305         5.4778 
 146   0.0000       0.203178         5.5288 
 147   0.0000       0.205514         5.5923 
 148   0.0000       0.207631         5.6499 
 149   0.0000       0.210752         5.7349 
 150   0.0000       0.214458         5.8357 
 151   0.0000       0.220869         6.0101 
 152   0.0000       0.223394         6.0789 
 153   0.0000       0.227045         6.1782 
 154   0.0000       0.229828         6.2539 
 155   0.0000       0.233381         6.3506 
 156   0.0000       0.237046         6.4504 
 157   0.0000       0.242188         6.5903 
 158   0.0000       0.246717         6.7135 
 159   0.0000       0.249411         6.7868 
 160   0.0000       0.250228         6.8090 
 161   0.0000       0.254127         6.9152 
 162   0.0000       0.258890         7.0448 
 163   0.0000       0.260356         7.0847 
 164   0.0000       0.261838         7.1250 
 165   0.0000       0.266502         7.2519 
 166   0.0000       0.266868         7.2619 
 167   0.0000       0.271636         7.3916 
 168   0.0000       0.273461         7.4412 
 169   0.0000       0.275240         7.4897 
 170   0.0000       0.276981         7.5370 
 171   0.0000       0.279511         7.6059 
 172   0.0000       0.281050         7.6477 
 173   0.0000       0.282229         7.6798 
 174   0.0000       0.285123         7.7586 
 175   0.0000       0.286879         7.8064 
 176   0.0000       0.288504         7.8506 
 177   0.0000       0.291150         7.9226 
 178   0.0000       0.293340         7.9822 
 179   0.0000       0.295871         8.0511 
 180   0.0000       0.297642         8.0993 
 181   0.0000       0.298985         8.1358 
 182   0.0000       0.299692         8.1550 
 183   0.0000       0.303045         8.2463 
 184   0.0000       0.307147         8.3579 
 185   0.0000       0.307647         8.3715 
 186   0.0000       0.309986         8.4352 
 187   0.0000       0.314072         8.5463 
 188   0.0000       0.317075         8.6281 
 189   0.0000       0.318684         8.6718 
 190   0.0000       0.321456         8.7473 
 191   0.0000       0.323432         8.8010 
 192   0.0000       0.325404         8.8547 
 193   0.0000       0.331219         9.0129 
 194   0.0000       0.336718         9.1626 
 195   0.0000       0.339805         9.2466 
 196   0.0000       0.341219         9.2850 
 197   0.0000       0.343809         9.3555 
 198   0.0000       0.347736         9.4624 
 199   0.0000       0.349291         9.5047 
 200   0.0000       0.350486         9.5372 
 201   0.0000       0.354036         9.6338 
 202   0.0000       0.356308         9.6956 
 203   0.0000       0.362147         9.8545 
 204   0.0000       0.365506         9.9459 
 205   0.0000       0.368290        10.0217 
 206   0.0000       0.369150        10.0451 
 207   0.0000       0.372803        10.1445 
 208   0.0000       0.373431        10.1616 
 209   0.0000       0.379185        10.3181 
 210   0.0000       0.386048        10.5049 
 211   0.0000       0.387944        10.5565 
 212   0.0000       0.390589        10.6285 
 213   0.0000       0.395003        10.7486 
 214   0.0000       0.399608        10.8739 
 215   0.0000       0.402141        10.9428 
 216   0.0000       0.402388        10.9495 
 217   0.0000       0.404754        11.0139 
 218   0.0000       0.409932        11.1548 
 219   0.0000       0.411149        11.1879 
 220   0.0000       0.415304        11.3010 
 221   0.0000       0.421826        11.4785 
 222   0.0000       0.424545        11.5525 
 223   0.0000       0.425321        11.5736 
 224   0.0000       0.428942        11.6721 
 225   0.0000       0.435569        11.8524 
 226   0.0000       0.437644        11.9089 
 227   0.0000       0.440488        11.9863 
 228   0.0000       0.446531        12.1507 
 229   0.0000       0.450937        12.2706 
 230   0.0000       0.453327        12.3357 
 231   0.0000       0.459017        12.4905 
 232   0.0000       0.461520        12.5586 
 233   0.0000       0.466223        12.6866 
 234   0.0000       0.469079        12.7643 
 235   0.0000       0.472402        12.8547 
 236   0.0000       0.473959        12.8971 
 237   0.0000       0.477442        12.9919 
 238   0.0000       0.484748        13.1907 
 239   0.0000       0.487309        13.2604 
 240   0.0000       0.491992        13.3878 
 241   0.0000       0.495646        13.4872 
 242   0.0000       0.498700        13.5703 
 243   0.0000       0.501004        13.6330 
 244   0.0000       0.504787        13.7360 
 245   0.0000       0.506369        13.7790 
 246   0.0000       0.514821        14.0090 
 247   0.0000       0.517005        14.0684 
 248   0.0000       0.518662        14.1135 
 249   0.0000       0.522442        14.2164 
 250   0.0000       0.525130        14.2895 
 251   0.0000       0.529605        14.4113 
 252   0.0000       0.530671        14.4403 
 253   0.0000       0.532103        14.4793 
 254   0.0000       0.533436        14.5155 
 255   0.0000       0.536890        14.6095 
 256   0.0000       0.540322        14.7029 
 257   0.0000       0.542665        14.7667 
 258   0.0000       0.546531        14.8719 
 259   0.0000       0.549707        14.9583 
 260   0.0000       0.553074        15.0499 
 261   0.0000       0.555552        15.1173 
 262   0.0000       0.557738        15.1768 
 263   0.0000       0.560297        15.2465 
 264   0.0000       0.563677        15.3384 
 265   0.0000       0.565140        15.3782 
 266   0.0000       0.565957        15.4005 
 267   0.0000       0.567771        15.4498 
 268   0.0000       0.570367        15.5205 
 269   0.0000       0.572311        15.5734 
 270   0.0000       0.575921        15.6716 
 271   0.0000       0.577782        15.7223 
 272   0.0000       0.579511        15.7693 
 273   0.0000       0.581943        15.8355 
 274   0.0000       0.583366        15.8742 
 275   0.0000       0.584216        15.8973 
 276   0.0000       0.586484        15.9591 
 277   0.0000       0.588189        16.0054 
 278   0.0000       0.591442        16.0939 
 279   0.0000       0.594689        16.1823 
 280   0.0000       0.597039        16.2463 
 281   0.0000       0.599863        16.3231 
 282   0.0000       0.601333        16.3631 
 283   0.0000       0.603223        16.4145 
 284   0.0000       0.604594        16.4518 
 285   0.0000       0.605342        16.4722 
 286   0.0000       0.607632        16.5345 
 287   0.0000       0.610830        16.6215 
 288   0.0000       0.612474        16.6663 
 289   0.0000       0.613676        16.6990 
 290   0.0000       0.618076        16.8187 
 291   0.0000       0.619805        16.8658 
 292   0.0000       0.620966        16.8973 
 293   0.0000       0.623635        16.9700 
 294   0.0000       0.624279        16.9875 
 295   0.0000       0.626820        17.0566 
 296   0.0000       0.627913        17.0864 
 297   0.0000       0.630012        17.1435 
 298   0.0000       0.631155        17.1746 
 299   0.0000       0.635573        17.2948 
 300   0.0000       0.636666        17.3246 
 301   0.0000       0.638883        17.3849 
 302   0.0000       0.639569        17.4036 
 303   0.0000       0.642348        17.4792 
 304   0.0000       0.645511        17.5653 
 305   0.0000       0.647411        17.6169 
 306   0.0000       0.649805        17.6821 
 307   0.0000       0.653000        17.7690 
 308   0.0000       0.655063        17.8252 
 309   0.0000       0.658451        17.9174 
 310   0.0000       0.659487        17.9455 
 311   0.0000       0.665831        18.1182 
 312   0.0000       0.667763        18.1708 
 313   0.0000       0.670398        18.2424 
 314   0.0000       0.671792        18.2804 
 315   0.0000       0.674546        18.3553 
 316   0.0000       0.678818        18.4716 
 317   0.0000       0.679431        18.4883 
 318   0.0000       0.684803        18.6344 
 319   0.0000       0.685206        18.6454 
 320   0.0000       0.687571        18.7098 
 321   0.0000       0.693289        18.8654 
 322   0.0000       0.694222        18.8907 
 323   0.0000       0.695771        18.9329 
 324   0.0000       0.697471        18.9792 
 325   0.0000       0.700818        19.0702 
 326   0.0000       0.703041        19.1307 
 327   0.0000       0.705690        19.2028 
 328   0.0000       0.707914        19.2633 
 329   0.0000       0.711017        19.3478 
 330   0.0000       0.714185        19.4340 
 331   0.0000       0.719960        19.5911 
 332   0.0000       0.721139        19.6232 
 333   0.0000       0.722081        19.6488 
 334   0.0000       0.726231        19.7618 
 335   0.0000       0.727066        19.7845 
 336   0.0000       0.733168        19.9505 
 337   0.0000       0.734300        19.9813 
 338   0.0000       0.736400        20.0385 
 339   0.0000       0.737021        20.0554 
 340   0.0000       0.743120        20.2213 
 341   0.0000       0.745985        20.2993 
 342   0.0000       0.748957        20.3802 
 343   0.0000       0.753402        20.5011 
 344   0.0000       0.757094        20.6016 
 345   0.0000       0.757536        20.6136 
 346   0.0000       0.762685        20.7537 
 347   0.0000       0.764059        20.7911 
 348   0.0000       0.765126        20.8201 
 349   0.0000       0.770103        20.9556 
 350   0.0000       0.772980        21.0339 
 351   0.0000       0.777549        21.1582 
 352   0.0000       0.783466        21.3192 
 353   0.0000       0.787984        21.4421 
 354   0.0000       0.790145        21.5009 
 355   0.0000       0.796811        21.6823 
 356   0.0000       0.802320        21.8322 
 357   0.0000       0.807481        21.9727 
 358   0.0000       0.812169        22.1002 
 359   0.0000       0.816977        22.2311 
 360   0.0000       0.820028        22.3141 
 361   0.0000       0.823441        22.4070 
 362   0.0000       0.828787        22.5524 
 363   0.0000       0.831666        22.6308 
 364   0.0000       0.833425        22.6787 
 365   0.0000       0.839838        22.8532 
 366   0.0000       0.848901        23.0998 
 367   0.0000       0.854029        23.2393 
 368   0.0000       0.857143        23.3240 
 369   0.0000       0.860198        23.4072 
 370   0.0000       0.865998        23.5650 
 371   0.0000       0.868849        23.6426 
 372   0.0000       0.872338        23.7375 
 373   0.0000       0.882869        24.0241 
 374   0.0000       0.884873        24.0786 
 375   0.0000       0.885753        24.1026 
 376   0.0000       0.892660        24.2905 
 377   0.0000       0.898134        24.4395 
 378   0.0000       0.902338        24.5539 
 379   0.0000       0.908920        24.7330 
 380   0.0000       0.913529        24.8584 
 381   0.0000       0.915612        24.9151 
 382   0.0000       0.928503        25.2659 
 383   0.0000       0.931029        25.3346 
 384   0.0000       0.938799        25.5460 
 385   0.0000       0.941914        25.6308 
 386   0.0000       0.953273        25.9399 
 387   0.0000       0.957499        26.0549 
 388   0.0000       0.962144        26.1813 
 389   0.0000       0.965882        26.2830 
 390   0.0000       0.979584        26.6558 
 391   0.0000       0.981612        26.7110 
 392   0.0000       0.994672        27.0664 
 393   0.0000       1.004043        27.3214 
 394   0.0000       1.011807        27.5327 
 395   0.0000       1.026520        27.9330 
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 1208   0.0000       4.967211       135.1647 
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 1210   0.0000       4.999259       136.0368 
 1211   0.0000       5.021965       136.6546 
 1212   0.0000       5.032973       136.9541 
 1213   0.0000       5.041262       137.1797 
 1214   0.0000       5.051894       137.4690 
 1215   0.0000       5.067923       137.9052 
 1216   0.0000       5.079953       138.2326 
 1217   0.0000       5.087575       138.4400 
 1218   0.0000       5.114824       139.1814 
 1219   0.0000       5.123218       139.4098 
 1220   0.0000       5.139052       139.8407 
 1221   0.0000       5.145185       140.0076 
 1222   0.0000       5.152324       140.2019 
 1223   0.0000       5.167061       140.6029 
 1224   0.0000       5.172252       140.7441 
 1225   0.0000       5.185975       141.1176 
 1226   0.0000       5.186746       141.1385 
 1227   0.0000       5.193864       141.3322 
 1228   0.0000       5.201808       141.5484 
 1229   0.0000       5.209022       141.7447 
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 1231   0.0000       5.225187       142.1846 
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 1233   0.0000       5.245232       142.7300 
 1234   0.0000       5.249945       142.8583 
 1235   0.0000       5.253221       142.9474 
 1236   0.0000       5.263385       143.2240 
 1237   0.0000       5.269747       143.3971 
 1238   0.0000       5.278634       143.6389 
 1239   0.0000       5.296137       144.1152 
 1240   0.0000       5.314649       144.6190 
 1241   0.0000       5.322023       144.8196 
 1242   0.0000       5.334051       145.1469 
 1243   0.0000       5.341733       145.3559 
 1244   0.0000       5.342914       145.3881 
 1245   0.0000       5.353499       145.6761 
 1246   0.0000       5.366524       146.0306 
 1247   0.0000       5.367901       146.0680 
 1248   0.0000       5.369905       146.1226 
 1249   0.0000       5.374164       146.2384 
 1250   0.0000       5.385030       146.5341 
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 1252   0.0000       5.406067       147.1066 
 1253   0.0000       5.414394       147.3331 
 1254   0.0000       5.424849       147.6177 
 1255   0.0000       5.431080       147.7872 
 1256   0.0000       5.444401       148.1497 
 1257   0.0000       5.447171       148.2251 
 1258   0.0000       5.464582       148.6988 
 1259   0.0000       5.502359       149.7268 
 1260   0.0000      23.256679       632.8464 
 1261   0.0000      23.278630       633.4437 
 1262   0.0000      23.290004       633.7532 
 1263   0.0000      23.310451       634.3096 
 1264   0.0000      23.397675       636.6831 
 1265   0.0000      23.405114       636.8855 
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 1267   0.0000      23.526100       640.1777 
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 1270   0.0000      23.552478       640.8955 
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 1273   0.0000      23.580920       641.6695 
 1274   0.0000      23.605492       642.3381 
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 1277   0.0000      23.636378       643.1785 
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 1279   0.0000      23.645250       643.4200 
 1280   0.0000      23.655789       643.7068 
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 1282   0.0000      23.661525       643.8628 
 1283   0.0000      23.676196       644.2621 
 1284   0.0000      23.688275       644.5907 
 1285   0.0000      23.701219       644.9430 
 1286   0.0000      23.714082       645.2930 
 1287   0.0000      23.732997       645.8077 
 1288   0.0000      23.743970       646.1063 
 1289   0.0000      23.750352       646.2799 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.151293
   1 C :   -0.104491
   2 C :   -0.191476
   3 C :   -0.133078
   4 C :   -0.178322
   5 H :    0.057192
   6 H :    0.096640
   7 H :    0.048810
   8 H :    0.056195
   9 H :    0.081551
  10 H :    0.086007
  11 H :    0.095424
  12 H :    0.071485
  13 H :    0.071490
  14 H :    0.087527
  15 C :   -0.102662
  16 C :   -0.166700
  17 C :   -0.185310
  18 C :   -0.129056
  19 C :   -0.185642
  20 H :    0.071421
  21 H :    0.068795
  22 H :    0.071661
  23 H :    0.094646
  24 H :    0.078482
  25 H :    0.078395
  26 H :    0.089369
  27 H :    0.050097
  28 H :    0.079203
  29 H :    0.089110
  30 C :   -0.186393
  31 C :   -0.162982
  32 C :   -0.139085
  33 C :   -0.146619
  34 C :   -0.162696
  35 H :    0.096687
  36 H :    0.071899
  37 H :    0.081549
  38 H :    0.080803
  39 H :    0.089097
  40 H :    0.075041
  41 H :    0.080730
  42 H :    0.058813
  43 H :    0.084890
  44 H :    0.077682
  45 C :   -0.199397
  46 C :   -0.182563
  47 C :   -0.174721
  48 C :   -0.159350
  49 C :   -0.137872
  50 H :    0.077098
  51 H :    0.082437
  52 H :    0.086167
  53 H :    0.090555
  54 H :    0.095736
  55 H :    0.081500
  56 H :    0.080221
  57 H :    0.088742
  58 H :    0.095662
  59 H :    0.075980
  60 C :   -0.156206
  61 C :   -0.185668
  62 C :   -0.158290
  63 C :   -0.178079
  64 C :   -0.181137
  65 H :    0.093705
  66 H :    0.082025
  67 H :    0.078950
  68 H :    0.093143
  69 H :    0.083477
  70 H :    0.094968
  71 H :    0.090361
  72 H :    0.079963
  73 H :    0.089511
  74 H :    0.075500
  75 C :   -0.142195
  76 C :   -0.178865
  77 C :   -0.213440
  78 C :   -0.146219
  79 C :   -0.171421
  80 H :    0.092576
  81 H :    0.082237
  82 H :    0.089559
  83 H :    0.089584
  84 H :    0.094300
  85 H :    0.082319
  86 H :    0.071583
  87 H :    0.091639
  88 H :    0.078894
  89 H :    0.082145
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.249879
   1 C :   -0.257533
   2 C :   -0.246820
   3 C :   -0.243986
   4 C :   -0.245963
   5 H :    0.117709
   6 H :    0.116345
   7 H :    0.136505
   8 H :    0.122536
   9 H :    0.128133
  10 H :    0.130880
  11 H :    0.119026
  12 H :    0.127235
  13 H :    0.124407
  14 H :    0.128025
  15 C :   -0.251987
  16 C :   -0.235879
  17 C :   -0.252204
  18 C :   -0.244078
  19 C :   -0.231762
  20 H :    0.117379
  21 H :    0.121704
  22 H :    0.129726
  23 H :    0.116638
  24 H :    0.124954
  25 H :    0.127746
  26 H :    0.122156
  27 H :    0.116489
  28 H :    0.127761
  29 H :    0.117849
  30 C :   -0.251443
  31 C :   -0.238682
  32 C :   -0.246949
  33 C :   -0.250280
  34 C :   -0.244042
  35 H :    0.116182
  36 H :    0.122417
  37 H :    0.115437
  38 H :    0.122538
  39 H :    0.124711
  40 H :    0.125196
  41 H :    0.119619
  42 H :    0.125429
  43 H :    0.132788
  44 H :    0.129718
  45 C :   -0.263999
  46 C :   -0.250379
  47 C :   -0.231932
  48 C :   -0.235378
  49 C :   -0.243837
  50 H :    0.123949
  51 H :    0.120006
  52 H :    0.124393
  53 H :    0.129158
  54 H :    0.119814
  55 H :    0.117101
  56 H :    0.119685
  57 H :    0.120687
  58 H :    0.122400
  59 H :    0.125704
  60 C :   -0.252266
  61 C :   -0.247755
  62 C :   -0.233944
  63 C :   -0.245292
  64 C :   -0.246862
  65 H :    0.127160
  66 H :    0.134359
  67 H :    0.122146
  68 H :    0.108747
  69 H :    0.127090
  70 H :    0.127369
  71 H :    0.115257
  72 H :    0.123919
  73 H :    0.114113
  74 H :    0.125449
  75 C :   -0.246149
  76 C :   -0.225730
  77 C :   -0.230016
  78 C :   -0.247953
  79 C :   -0.260240
  80 H :    0.122631
  81 H :    0.126123
  82 H :    0.115964
  83 H :    0.112329
  84 H :    0.114808
  85 H :    0.115260
  86 H :    0.119988
  87 H :    0.125391
  88 H :    0.124850
  89 H :    0.120129

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759530  s :     2.759530
      pz      :     1.006083  p :     3.031567
      px      :     1.021554
      py      :     1.003930
      dz2     :     0.092564  d :     0.414020
      dxz     :     0.063758
      dyz     :     0.113375
      dx2y2   :     0.091355
      dxy     :     0.052968
      f0      :     0.008433  f :     0.044762
      f+1     :     0.008538
      f-1     :     0.008301
      f+2     :     0.003646
      f-2     :     0.004942
      f+3     :     0.006750
      f-3     :     0.004151
  1 C s       :     2.773444  s :     2.773444
      pz      :     1.013452  p :     3.018876
      px      :     1.001641
      py      :     1.003783
      dz2     :     0.106910  d :     0.420207
      dxz     :     0.080788
      dyz     :     0.085614
      dx2y2   :     0.065815
      dxy     :     0.081080
      f0      :     0.006766  f :     0.045006
      f+1     :     0.008673
      f-1     :     0.011282
      f+2     :     0.005698
      f-2     :     0.003385
      f+3     :     0.005146
      f-3     :     0.004056
  2 C s       :     2.772540  s :     2.772540
      pz      :     1.000866  p :     3.020947
      px      :     1.004678
      py      :     1.015403
      dz2     :     0.061219  d :     0.409950
      dxz     :     0.104711
      dyz     :     0.093562
      dx2y2   :     0.075950
      dxy     :     0.074508
      f0      :     0.007853  f :     0.043383
      f+1     :     0.003122
      f-1     :     0.009190
      f+2     :     0.005406
      f-2     :     0.005824
      f+3     :     0.003765
      f-3     :     0.008222
  3 C s       :     2.762652  s :     2.762652
      pz      :     1.012157  p :     3.029171
      px      :     1.017721
      py      :     0.999293
      dz2     :     0.112570  d :     0.408658
      dxz     :     0.069170
      dyz     :     0.087996
      dx2y2   :     0.078912
      dxy     :     0.060009
      f0      :     0.007361  f :     0.043506
      f+1     :     0.007856
      f-1     :     0.007344
      f+2     :     0.006070
      f-2     :     0.008073
      f+3     :     0.004883
      f-3     :     0.001918
  4 C s       :     2.769679  s :     2.769679
      pz      :     0.999823  p :     3.013301
      px      :     1.007342
      py      :     1.006136
      dz2     :     0.071160  d :     0.419052
      dxz     :     0.101205
      dyz     :     0.092446
      dx2y2   :     0.071232
      dxy     :     0.083010
      f0      :     0.008527  f :     0.043931
      f+1     :     0.004402
      f-1     :     0.006627
      f+2     :     0.008534
      f-2     :     0.004328
      f+3     :     0.003647
      f-3     :     0.007866
  5 H s       :     0.816358  s :     0.816358
      pz      :     0.016877  p :     0.065933
      px      :     0.034190
      py      :     0.014867
  6 H s       :     0.824175  s :     0.824175
      pz      :     0.018849  p :     0.059480
      px      :     0.015987
      py      :     0.024644
  7 H s       :     0.810672  s :     0.810672
      pz      :     0.011697  p :     0.052824
      px      :     0.017665
      py      :     0.023462
  8 H s       :     0.819332  s :     0.819332
      pz      :     0.014418  p :     0.058132
      px      :     0.031236
      py      :     0.012478
  9 H s       :     0.816573  s :     0.816573
      pz      :     0.016683  p :     0.055293
      px      :     0.024964
      py      :     0.013646
 10 H s       :     0.814231  s :     0.814231
      pz      :     0.018420  p :     0.054890
      px      :     0.023003
      py      :     0.013467
 11 H s       :     0.820324  s :     0.820324
      pz      :     0.012217  p :     0.060651
      px      :     0.033632
      py      :     0.014802
 12 H s       :     0.814601  s :     0.814601
      pz      :     0.013155  p :     0.058164
      px      :     0.017827
      py      :     0.027181
 13 H s       :     0.817718  s :     0.817718
      pz      :     0.021356  p :     0.057875
      px      :     0.023623
      py      :     0.012896
 14 H s       :     0.819828  s :     0.819828
      pz      :     0.013659  p :     0.052147
      px      :     0.022102
      py      :     0.016385
 15 C s       :     2.785092  s :     2.785092
      pz      :     1.013424  p :     3.032780
      px      :     1.015393
      py      :     1.003963
      dz2     :     0.084626  d :     0.394866
      dxz     :     0.071829
      dyz     :     0.095484
      dx2y2   :     0.057522
      dxy     :     0.085403
      f0      :     0.007061  f :     0.039250
      f+1     :     0.004661
      f-1     :     0.007492
      f+2     :     0.004775
      f-2     :     0.005675
      f+3     :     0.004301
      f-3     :     0.005285
 16 C s       :     2.794140  s :     2.794140
      pz      :     1.006633  p :     3.015668
      px      :     1.006544
      py      :     1.002490
      dz2     :     0.088900  d :     0.388546
      dxz     :     0.055216
      dyz     :     0.061724
      dx2y2   :     0.101147
      dxy     :     0.081560
      f0      :     0.004618  f :     0.037525
      f+1     :     0.002187
      f-1     :     0.003887
      f+2     :     0.008777
      f-2     :     0.005820
      f+3     :     0.007024
      f-3     :     0.005212
 17 C s       :     2.780371  s :     2.780371
      pz      :     1.012729  p :     3.031560
      px      :     1.007827
      py      :     1.011003
      dz2     :     0.068869  d :     0.398224
      dxz     :     0.101479
      dyz     :     0.079991
      dx2y2   :     0.071459
      dxy     :     0.076427
      f0      :     0.006938  f :     0.042050
      f+1     :     0.005577
      f-1     :     0.005845
      f+2     :     0.006041
      f-2     :     0.005836
      f+3     :     0.006666
      f-3     :     0.005148
 18 C s       :     2.774876  s :     2.774876
      pz      :     1.014103  p :     3.030255
      px      :     1.019219
      py      :     0.996933
      dz2     :     0.082824  d :     0.398776
      dxz     :     0.046307
      dyz     :     0.107964
      dx2y2   :     0.091287
      dxy     :     0.070393
      f0      :     0.004867  f :     0.040171
      f+1     :     0.004734
      f-1     :     0.006946
      f+2     :     0.006255
      f-2     :     0.006138
      f+3     :     0.005171
      f-3     :     0.006060
 19 C s       :     2.790941  s :     2.790941
      pz      :     1.015735  p :     3.021870
      px      :     1.008326
      py      :     0.997809
      dz2     :     0.073812  d :     0.380834
      dxz     :     0.100055
      dyz     :     0.061783
      dx2y2   :     0.060565
      dxy     :     0.084618
      f0      :     0.006618  f :     0.038117
      f+1     :     0.004682
      f-1     :     0.006537
      f+2     :     0.006164
      f-2     :     0.004663
      f+3     :     0.004563
      f-3     :     0.004891
 20 H s       :     0.824728  s :     0.824728
      pz      :     0.022388  p :     0.057893
      px      :     0.017853
      py      :     0.017651
 21 H s       :     0.818000  s :     0.818000
      pz      :     0.013780  p :     0.060296
      px      :     0.030780
      py      :     0.015737
 22 H s       :     0.815472  s :     0.815472
      pz      :     0.015569  p :     0.054802
      px      :     0.026070
      py      :     0.013163
 23 H s       :     0.826095  s :     0.826095
      pz      :     0.033725  p :     0.057267
      px      :     0.011542
      py      :     0.011999
 24 H s       :     0.815437  s :     0.815437
      pz      :     0.017133  p :     0.059609
      px      :     0.016842
      py      :     0.025634
 25 H s       :     0.820654  s :     0.820654
      pz      :     0.020851  p :     0.051601
      px      :     0.020180
      py      :     0.010570
 26 H s       :     0.822201  s :     0.822201
      pz      :     0.025823  p :     0.055643
      px      :     0.011730
      py      :     0.018090
 27 H s       :     0.818780  s :     0.818780
      pz      :     0.015634  p :     0.064731
      px      :     0.033032
      py      :     0.016064
 28 H s       :     0.819731  s :     0.819731
      pz      :     0.019789  p :     0.052507
      px      :     0.021716
      py      :     0.011003
 29 H s       :     0.822932  s :     0.822932
      pz      :     0.012778  p :     0.059219
      px      :     0.019228
      py      :     0.027213
 30 C s       :     2.772501  s :     2.772501
      pz      :     1.002363  p :     3.030017
      px      :     1.017668
      py      :     1.009985
      dz2     :     0.085746  d :     0.406224
      dxz     :     0.085470
      dyz     :     0.085103
      dx2y2   :     0.079141
      dxy     :     0.070764
      f0      :     0.005667  f :     0.042701
      f+1     :     0.005340
      f-1     :     0.008985
      f+2     :     0.006868
      f-2     :     0.004642
      f+3     :     0.005505
      f-3     :     0.005694
 31 C s       :     2.768191  s :     2.768191
      pz      :     0.996462  p :     3.023908
      px      :     1.021279
      py      :     1.006167
      dz2     :     0.093043  d :     0.405310
      dxz     :     0.072181
      dyz     :     0.114814
      dx2y2   :     0.055269
      dxy     :     0.070004
      f0      :     0.005858  f :     0.041272
      f+1     :     0.006455
      f-1     :     0.009318
      f+2     :     0.003917
      f-2     :     0.007533
      f+3     :     0.004625
      f-3     :     0.003568
 32 C s       :     2.759390  s :     2.759390
      pz      :     1.002692  p :     3.033607
      px      :     1.015546
      py      :     1.015369
      dz2     :     0.090195  d :     0.409301
      dxz     :     0.090001
      dyz     :     0.077522
      dx2y2   :     0.075664
      dxy     :     0.075919
      f0      :     0.008798  f :     0.044651
      f+1     :     0.005191
      f-1     :     0.009489
      f+2     :     0.006093
      f-2     :     0.003662
      f+3     :     0.005597
      f-3     :     0.005822
 33 C s       :     2.773949  s :     2.773949
      pz      :     0.999752  p :     3.025415
      px      :     1.009088
      py      :     1.016575
      dz2     :     0.082837  d :     0.408842
      dxz     :     0.045632
      dyz     :     0.112726
      dx2y2   :     0.099397
      dxy     :     0.068251
      f0      :     0.005547  f :     0.042073
      f+1     :     0.005194
      f-1     :     0.007162
      f+2     :     0.003061
      f-2     :     0.008972
      f+3     :     0.005228
      f-3     :     0.006909
 34 C s       :     2.790507  s :     2.790507
      pz      :     1.011523  p :     3.016290
      px      :     1.002310
      py      :     1.002457
      dz2     :     0.103731  d :     0.396908
      dxz     :     0.066708
      dyz     :     0.094214
      dx2y2   :     0.033397
      dxy     :     0.098858
      f0      :     0.008370  f :     0.040336
      f+1     :     0.004829
      f-1     :     0.006396
      f+2     :     0.008414
      f-2     :     0.005267
      f+3     :     0.002023
      f-3     :     0.005037
 35 H s       :     0.825433  s :     0.825433
      pz      :     0.028126  p :     0.058384
      px      :     0.018412
      py      :     0.011847
 36 H s       :     0.819209  s :     0.819209
      pz      :     0.012780  p :     0.058373
      px      :     0.030432
      py      :     0.015161
 37 H s       :     0.822305  s :     0.822305
      pz      :     0.013756  p :     0.062258
      px      :     0.032529
      py      :     0.015973
 38 H s       :     0.816298  s :     0.816298
      pz      :     0.021045  p :     0.061164
      px      :     0.019803
      py      :     0.020317
 39 H s       :     0.815989  s :     0.815989
      pz      :     0.017872  p :     0.059300
      px      :     0.028855
      py      :     0.012574
 40 H s       :     0.814074  s :     0.814074
      pz      :     0.013995  p :     0.060730
      px      :     0.020809
      py      :     0.025925
 41 H s       :     0.819415  s :     0.819415
      pz      :     0.026930  p :     0.060966
      px      :     0.016359
      py      :     0.017677
 42 H s       :     0.822161  s :     0.822161
      pz      :     0.010677  p :     0.052410
      px      :     0.031117
      py      :     0.010616
 43 H s       :     0.810397  s :     0.810397
      pz      :     0.013456  p :     0.056815
      px      :     0.024352
      py      :     0.019008
 44 H s       :     0.823576  s :     0.823576
      pz      :     0.009533  p :     0.046706
      px      :     0.023455
      py      :     0.013717
 45 C s       :     2.772727  s :     2.772727
      pz      :     1.000473  p :     3.025226
      px      :     1.011624
      py      :     1.013129
      dz2     :     0.071553  d :     0.423861
      dxz     :     0.106346
      dyz     :     0.095593
      dx2y2   :     0.085784
      dxy     :     0.064586
      f0      :     0.007559  f :     0.042184
      f+1     :     0.006450
      f-1     :     0.004476
      f+2     :     0.006085
      f-2     :     0.006577
      f+3     :     0.003661
      f-3     :     0.007376
 46 C s       :     2.789185  s :     2.789185
      pz      :     1.020383  p :     3.030396
      px      :     1.002530
      py      :     1.007483
      dz2     :     0.085424  d :     0.391649
      dxz     :     0.075041
      dyz     :     0.084558
      dx2y2   :     0.069856
      dxy     :     0.076769
      f0      :     0.006977  f :     0.039148
      f+1     :     0.006702
      f-1     :     0.004557
      f+2     :     0.007220
      f-2     :     0.005025
      f+3     :     0.003220
      f-3     :     0.005447
 47 C s       :     2.795568  s :     2.795568
      pz      :     1.003769  p :     3.024200
      px      :     0.997863
      py      :     1.022567
      dz2     :     0.110323  d :     0.375893
      dxz     :     0.068556
      dyz     :     0.030401
      dx2y2   :     0.091434
      dxy     :     0.075178
      f0      :     0.004132  f :     0.036272
      f+1     :     0.005560
      f-1     :     0.003851
      f+2     :     0.006640
      f-2     :     0.005456
      f+3     :     0.005831
      f-3     :     0.004801
 48 C s       :     2.781523  s :     2.781523
      pz      :     1.009086  p :     3.030698
      px      :     1.001816
      py      :     1.019795
      dz2     :     0.077152  d :     0.384552
      dxz     :     0.106920
      dyz     :     0.064399
      dx2y2   :     0.066781
      dxy     :     0.069300
      f0      :     0.006551  f :     0.038605
      f+1     :     0.007393
      f-1     :     0.004250
      f+2     :     0.004512
      f-2     :     0.007008
      f+3     :     0.004421
      f-3     :     0.004469
 49 C s       :     2.778685  s :     2.778685
      pz      :     1.007424  p :     3.028701
      px      :     1.005490
      py      :     1.015786
      dz2     :     0.086405  d :     0.395249
      dxz     :     0.075329
      dyz     :     0.076082
      dx2y2   :     0.065045
      dxy     :     0.092388
      f0      :     0.005123  f :     0.041202
      f+1     :     0.006734
      f-1     :     0.005830
      f+2     :     0.007928
      f-2     :     0.004160
      f+3     :     0.006950
      f-3     :     0.004476
 50 H s       :     0.819540  s :     0.819540
      pz      :     0.022264  p :     0.056510
      px      :     0.013929
      py      :     0.020318
 51 H s       :     0.822497  s :     0.822497
      pz      :     0.015515  p :     0.057497
      px      :     0.012250
      py      :     0.029732
 52 H s       :     0.822037  s :     0.822037
      pz      :     0.013981  p :     0.053569
      px      :     0.011451
      py      :     0.028137
 53 H s       :     0.816745  s :     0.816745
      pz      :     0.010557  p :     0.054097
      px      :     0.025841
      py      :     0.017698
 54 H s       :     0.824963  s :     0.824963
      pz      :     0.032743  p :     0.055223
      px      :     0.010782
      py      :     0.011698
 55 H s       :     0.822745  s :     0.822745
      pz      :     0.013300  p :     0.060154
      px      :     0.014732
      py      :     0.032122
 56 H s       :     0.819285  s :     0.819285
      pz      :     0.023511  p :     0.061030
      px      :     0.020781
      py      :     0.016738
 57 H s       :     0.820695  s :     0.820695
      pz      :     0.013129  p :     0.058618
      px      :     0.014889
      py      :     0.030600
 58 H s       :     0.821660  s :     0.821660
      pz      :     0.011063  p :     0.055940
      px      :     0.016432
      py      :     0.028444
 59 H s       :     0.815538  s :     0.815538
      pz      :     0.025824  p :     0.058758
      px      :     0.014041
      py      :     0.018894
 60 C s       :     2.795275  s :     2.795275
      pz      :     1.009911  p :     3.017667
      px      :     1.005794
      py      :     1.001962
      dz2     :     0.115261  d :     0.400741
      dxz     :     0.063029
      dyz     :     0.094750
      dx2y2   :     0.032447
      dxy     :     0.095254
      f0      :     0.007017  f :     0.038583
      f+1     :     0.006990
      f-1     :     0.007246
      f+2     :     0.006179
      f-2     :     0.005689
      f+3     :     0.002476
      f-3     :     0.002986
 61 C s       :     2.788392  s :     2.788392
      pz      :     1.000332  p :     3.030917
      px      :     1.026759
      py      :     1.003826
      dz2     :     0.064796  d :     0.390600
      dxz     :     0.083360
      dyz     :     0.108055
      dx2y2   :     0.065612
      dxy     :     0.068776
      f0      :     0.008555  f :     0.037846
      f+1     :     0.003619
      f-1     :     0.005512
      f+2     :     0.004869
      f-2     :     0.006649
      f+3     :     0.003769
      f-3     :     0.004873
 62 C s       :     2.802321  s :     2.802321
      pz      :     1.008998  p :     3.024727
      px      :     1.020664
      py      :     0.995064
      dz2     :     0.077749  d :     0.370055
      dxz     :     0.081184
      dyz     :     0.091255
      dx2y2   :     0.058124
      dxy     :     0.061743
      f0      :     0.007599  f :     0.036841
      f+1     :     0.005635
      f-1     :     0.006091
      f+2     :     0.003757
      f-2     :     0.004964
      f+3     :     0.004077
      f-3     :     0.004718
 63 C s       :     2.788996  s :     2.788996
      pz      :     1.007233  p :     3.028857
      px      :     1.020291
      py      :     1.001333
      dz2     :     0.101318  d :     0.389531
      dxz     :     0.075330
      dyz     :     0.081793
      dx2y2   :     0.090445
      dxy     :     0.040645
      f0      :     0.005629  f :     0.037907
      f+1     :     0.007608
      f-1     :     0.007796
      f+2     :     0.004870
      f-2     :     0.004884
      f+3     :     0.005060
      f-3     :     0.002061
 64 C s       :     2.787769  s :     2.787769
      pz      :     1.004558  p :     3.039172
      px      :     1.020910
      py      :     1.013704
      dz2     :     0.071686  d :     0.382489
      dxz     :     0.077017
      dyz     :     0.092637
      dx2y2   :     0.053455
      dxy     :     0.087693
      f0      :     0.005225  f :     0.037432
      f+1     :     0.005059
      f-1     :     0.007530
      f+2     :     0.004210
      f-2     :     0.005603
      f+3     :     0.003017
      f-3     :     0.006788
 65 H s       :     0.821791  s :     0.821791
      pz      :     0.010830  p :     0.051050
      px      :     0.027130
      py      :     0.013090
 66 H s       :     0.814668  s :     0.814668
      pz      :     0.010094  p :     0.050973
      px      :     0.019966
      py      :     0.020913
 67 H s       :     0.822545  s :     0.822545
      pz      :     0.017786  p :     0.055309
      px      :     0.015244
      py      :     0.022278
 68 H s       :     0.828256  s :     0.828256
      pz      :     0.019421  p :     0.062997
      px      :     0.028158
      py      :     0.015418
 69 H s       :     0.814061  s :     0.814061
      pz      :     0.015484  p :     0.058849
      px      :     0.026550
      py      :     0.016815
 70 H s       :     0.822673  s :     0.822673
      pz      :     0.013791  p :     0.049957
      px      :     0.012631
      py      :     0.023536
 71 H s       :     0.824504  s :     0.824504
      pz      :     0.013574  p :     0.060239
      px      :     0.033684
      py      :     0.012981
 72 H s       :     0.822751  s :     0.822751
      pz      :     0.012060  p :     0.053329
      px      :     0.013586
      py      :     0.027683
 73 H s       :     0.826479  s :     0.826479
      pz      :     0.027418  p :     0.059408
      px      :     0.017374
      py      :     0.014616
 74 H s       :     0.816271  s :     0.816271
      pz      :     0.013978  p :     0.058280
      px      :     0.025074
      py      :     0.019228
 75 C s       :     2.779630  s :     2.779630
      pz      :     1.007997  p :     3.027070
      px      :     1.014959
      py      :     1.004115
      dz2     :     0.116686  d :     0.398991
      dxz     :     0.069661
      dyz     :     0.084079
      dx2y2   :     0.101585
      dxy     :     0.026981
      f0      :     0.006452  f :     0.040458
      f+1     :     0.007705
      f-1     :     0.007930
      f+2     :     0.005381
      f-2     :     0.007204
      f+3     :     0.004075
      f-3     :     0.001709
 76 C s       :     2.793142  s :     2.793142
      pz      :     0.999228  p :     3.035437
      px      :     1.034376
      py      :     1.001832
      dz2     :     0.057536  d :     0.362313
      dxz     :     0.101388
      dyz     :     0.087256
      dx2y2   :     0.053444
      dxy     :     0.062688
      f0      :     0.006619  f :     0.034839
      f+1     :     0.003868
      f-1     :     0.006569
      f+2     :     0.005042
      f-2     :     0.004849
      f+3     :     0.002377
      f-3     :     0.005515
 77 C s       :     2.793114  s :     2.793114
      pz      :     1.002456  p :     3.035944
      px      :     1.031206
      py      :     1.002281
      dz2     :     0.090015  d :     0.365973
      dxz     :     0.060196
      dyz     :     0.097873
      dx2y2   :     0.073594
      dxy     :     0.044295
      f0      :     0.005605  f :     0.034985
      f+1     :     0.007132
      f-1     :     0.007220
      f+2     :     0.003651
      f-2     :     0.004865
      f+3     :     0.004619
      f-3     :     0.001893
 78 C s       :     2.772727  s :     2.772727
      pz      :     1.002063  p :     3.035585
      px      :     1.012093
      py      :     1.021429
      dz2     :     0.087093  d :     0.397737
      dxz     :     0.084500
      dyz     :     0.083126
      dx2y2   :     0.059764
      dxy     :     0.083254
      f0      :     0.008154  f :     0.041903
      f+1     :     0.005030
      f-1     :     0.008321
      f+2     :     0.005347
      f-2     :     0.004405
      f+3     :     0.004653
      f-3     :     0.005993
 79 C s       :     2.770296  s :     2.770296
      pz      :     0.995173  p :     3.022235
      px      :     1.011255
      py      :     1.015807
      dz2     :     0.064222  d :     0.424759
      dxz     :     0.110475
      dyz     :     0.097458
      dx2y2   :     0.071948
      dxy     :     0.080657
      f0      :     0.008782  f :     0.042949
      f+1     :     0.003436
      f-1     :     0.006560
      f+2     :     0.007155
      f-2     :     0.005772
      f+3     :     0.004377
      f-3     :     0.006866
 80 H s       :     0.821702  s :     0.821702
      pz      :     0.011184  p :     0.055667
      px      :     0.012857
      py      :     0.031625
 81 H s       :     0.817291  s :     0.817291
      pz      :     0.011904  p :     0.056586
      px      :     0.032878
      py      :     0.011805
 82 H s       :     0.825806  s :     0.825806
      pz      :     0.022857  p :     0.058230
      px      :     0.022299
      py      :     0.013074
 83 H s       :     0.826110  s :     0.826110
      pz      :     0.019236  p :     0.061561
      px      :     0.023985
      py      :     0.018340
 84 H s       :     0.824536  s :     0.824536
      pz      :     0.015864  p :     0.060656
      px      :     0.016610
      py      :     0.028182
 85 H s       :     0.825153  s :     0.825153
      pz      :     0.012963  p :     0.059587
      px      :     0.033365
      py      :     0.013259
 86 H s       :     0.820601  s :     0.820601
      pz      :     0.014205  p :     0.059411
      px      :     0.024415
      py      :     0.020791
 87 H s       :     0.818428  s :     0.818428
      pz      :     0.015907  p :     0.056180
      px      :     0.028405
      py      :     0.011868
 88 H s       :     0.820552  s :     0.820552
      pz      :     0.018707  p :     0.054598
      px      :     0.024864
      py      :     0.011027
 89 H s       :     0.822646  s :     0.822646
      pz      :     0.016930  p :     0.057225
      px      :     0.022627
      py      :     0.017668


                      *****************************
                      * 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      6.1513     6.0000    -0.1513     3.8917     3.8917     0.0000
  1 C      6.1045     6.0000    -0.1045     3.8097     3.8097     0.0000
  2 C      6.1915     6.0000    -0.1915     3.9461     3.9461     0.0000
  3 C      6.1331     6.0000    -0.1331     3.9068     3.9068    -0.0000
  4 C      6.1783     6.0000    -0.1783     3.9102     3.9102     0.0000
  5 H      0.9428     1.0000     0.0572     0.9809     0.9809     0.0000
  6 H      0.9034     1.0000     0.0966     0.9714     0.9714    -0.0000
  7 H      0.9512     1.0000     0.0488     0.9956     0.9956    -0.0000
  8 H      0.9438     1.0000     0.0562     0.9942     0.9942     0.0000
  9 H      0.9184     1.0000     0.0816     0.9783     0.9783     0.0000
 10 H      0.9140     1.0000     0.0860     0.9728     0.9728     0.0000
 11 H      0.9046     1.0000     0.0954     0.9732     0.9732     0.0000
 12 H      0.9285     1.0000     0.0715     0.9807     0.9807     0.0000
 13 H      0.9285     1.0000     0.0715     0.9817     0.9817     0.0000
 14 H      0.9125     1.0000     0.0875     0.9698     0.9698     0.0000
 15 C      6.1027     6.0000    -0.1027     3.8613     3.8613     0.0000
 16 C      6.1667     6.0000    -0.1667     3.9165     3.9165    -0.0000
 17 C      6.1853     6.0000    -0.1853     3.9183     3.9183     0.0000
 18 C      6.1291     6.0000    -0.1291     3.8654     3.8654     0.0000
 19 C      6.1856     6.0000    -0.1856     3.9515     3.9515    -0.0000
 20 H      0.9286     1.0000     0.0714     0.9769     0.9769     0.0000
 21 H      0.9312     1.0000     0.0688     0.9894     0.9894     0.0000
 22 H      0.9283     1.0000     0.0717     0.9763     0.9763    -0.0000
 23 H      0.9054     1.0000     0.0946     0.9751     0.9751    -0.0000
 24 H      0.9215     1.0000     0.0785     0.9780     0.9780    -0.0000
 25 H      0.9216     1.0000     0.0784     0.9780     0.9780     0.0000
 26 H      0.9106     1.0000     0.0894     0.9732     0.9732     0.0000
 27 H      0.9499     1.0000     0.0501     0.9950     0.9950     0.0000
 28 H      0.9208     1.0000     0.0792     0.9768     0.9768    -0.0000
 29 H      0.9109     1.0000     0.0891     0.9759     0.9759    -0.0000
 30 C      6.1864     6.0000    -0.1864     3.9076     3.9076    -0.0000
 31 C      6.1630     6.0000    -0.1630     3.8753     3.8753     0.0000
 32 C      6.1391     6.0000    -0.1391     3.9272     3.9272     0.0000
 33 C      6.1466     6.0000    -0.1466     3.8679     3.8679    -0.0000
 34 C      6.1627     6.0000    -0.1627     3.8937     3.8937     0.0000
 35 H      0.9033     1.0000     0.0967     0.9752     0.9752    -0.0000
 36 H      0.9281     1.0000     0.0719     0.9758     0.9758    -0.0000
 37 H      0.9185     1.0000     0.0815     0.9768     0.9768     0.0000
 38 H      0.9192     1.0000     0.0808     0.9755     0.9755     0.0000
 39 H      0.9109     1.0000     0.0891     0.9744     0.9744    -0.0000
 40 H      0.9250     1.0000     0.0750     0.9810     0.9810     0.0000
 41 H      0.9193     1.0000     0.0807     0.9778     0.9778    -0.0000
 42 H      0.9412     1.0000     0.0588     0.9795     0.9795     0.0000
 43 H      0.9151     1.0000     0.0849     0.9762     0.9762     0.0000
 44 H      0.9223     1.0000     0.0777     0.9768     0.9768     0.0000
 45 C      6.1994     6.0000    -0.1994     3.8689     3.8689     0.0000
 46 C      6.1826     6.0000    -0.1826     3.8754     3.8754    -0.0000
 47 C      6.1747     6.0000    -0.1747     3.8857     3.8857    -0.0000
 48 C      6.1593     6.0000    -0.1593     3.9057     3.9057     0.0000
 49 C      6.1379     6.0000    -0.1379     3.8861     3.8861     0.0000
 50 H      0.9229     1.0000     0.0771     0.9716     0.9716     0.0000
 51 H      0.9176     1.0000     0.0824     0.9770     0.9770    -0.0000
 52 H      0.9138     1.0000     0.0862     0.9769     0.9769    -0.0000
 53 H      0.9094     1.0000     0.0906     0.9751     0.9751    -0.0000
 54 H      0.9043     1.0000     0.0957     0.9727     0.9727    -0.0000
 55 H      0.9185     1.0000     0.0815     0.9756     0.9756    -0.0000
 56 H      0.9198     1.0000     0.0802     0.9810     0.9810    -0.0000
 57 H      0.9113     1.0000     0.0887     0.9737     0.9737     0.0000
 58 H      0.9043     1.0000     0.0957     0.9725     0.9725     0.0000
 59 H      0.9240     1.0000     0.0760     0.9785     0.9785    -0.0000
 60 C      6.1562     6.0000    -0.1562     3.8817     3.8817    -0.0000
 61 C      6.1857     6.0000    -0.1857     3.8799     3.8799    -0.0000
 62 C      6.1583     6.0000    -0.1583     3.8980     3.8980     0.0000
 63 C      6.1781     6.0000    -0.1781     3.9209     3.9209     0.0000
 64 C      6.1811     6.0000    -0.1811     3.8662     3.8662    -0.0000
 65 H      0.9063     1.0000     0.0937     0.9744     0.9744    -0.0000
 66 H      0.9180     1.0000     0.0820     0.9761     0.9761    -0.0000
 67 H      0.9210     1.0000     0.0790     0.9696     0.9696    -0.0000
 68 H      0.9069     1.0000     0.0931     0.9727     0.9727    -0.0000
 69 H      0.9165     1.0000     0.0835     0.9790     0.9790    -0.0000
 70 H      0.9050     1.0000     0.0950     0.9749     0.9749    -0.0000
 71 H      0.9096     1.0000     0.0904     0.9740     0.9740    -0.0000
 72 H      0.9200     1.0000     0.0800     0.9735     0.9735    -0.0000
 73 H      0.9105     1.0000     0.0895     0.9701     0.9701    -0.0000
 74 H      0.9245     1.0000     0.0755     0.9789     0.9789    -0.0000
 75 C      6.1422     6.0000    -0.1422     3.8952     3.8952     0.0000
 76 C      6.1789     6.0000    -0.1789     3.8895     3.8895    -0.0000
 77 C      6.2134     6.0000    -0.2134     3.8815     3.8815    -0.0000
 78 C      6.1462     6.0000    -0.1462     3.8856     3.8856    -0.0000
 79 C      6.1714     6.0000    -0.1714     3.8852     3.8852     0.0000
 80 H      0.9074     1.0000     0.0926     0.9725     0.9725     0.0000
 81 H      0.9178     1.0000     0.0822     0.9722     0.9722     0.0000
 82 H      0.9104     1.0000     0.0896     0.9757     0.9757    -0.0000
 83 H      0.9104     1.0000     0.0896     0.9733     0.9733    -0.0000
 84 H      0.9057     1.0000     0.0943     0.9717     0.9717    -0.0000
 85 H      0.9177     1.0000     0.0823     0.9739     0.9739    -0.0000
 86 H      0.9284     1.0000     0.0716     0.9746     0.9746     0.0000
 87 H      0.9084     1.0000     0.0916     0.9768     0.9768     0.0000
 88 H      0.9211     1.0000     0.0789     0.9717     0.9717     0.0000
 89 H      0.9179     1.0000     0.0821     0.9722     0.9722     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9460 B(  0-C ,  4-C ) :   0.9754 B(  0-C ,  5-H ) :   1.0069 
B(  0-C ,  6-H ) :   0.9842 B(  1-C ,  2-C ) :   0.9622 B(  1-C ,  7-H ) :   0.9904 
B(  1-C ,  8-H ) :   0.9930 B(  2-C ,  3-C ) :   0.9890 B(  2-C ,  9-H ) :   0.9888 
B(  2-C , 10-H ) :   0.9925 B(  3-C ,  4-C ) :   0.9736 B(  3-C , 11-H ) :   0.9860 
B(  3-C , 12-H ) :   0.9947 B(  4-C , 13-H ) :   0.9950 B(  4-C , 14-H ) :   0.9912 
B( 15-C , 16-C ) :   0.9555 B( 15-C , 19-C ) :   0.9840 B( 15-C , 20-H ) :   0.9805 
B( 15-C , 21-H ) :   0.9963 B( 16-C , 17-C ) :   0.9924 B( 16-C , 22-H ) :   1.0018 
B( 16-C , 23-H ) :   0.9803 B( 17-C , 18-C ) :   0.9650 B( 17-C , 24-H ) :   0.9888 
B( 17-C , 25-H ) :   0.9810 B( 18-C , 19-C ) :   0.9739 B( 18-C , 26-H ) :   0.9856 
B( 18-C , 27-H ) :   1.0018 B( 19-C , 28-H ) :   0.9951 B( 19-C , 29-H ) :   0.9794 
B( 30-C , 31-C ) :   0.9559 B( 30-C , 34-C ) :   0.9862 B( 30-C , 35-H ) :   0.9894 
B( 30-C , 36-H ) :   1.0014 B( 31-C , 32-C ) :   0.9819 B( 31-C , 37-H ) :   1.0011 
B( 31-C , 38-H ) :   0.9982 B( 32-C , 33-C ) :   0.9883 B( 32-C , 39-H ) :   0.9873 
B( 32-C , 40-H ) :   0.9901 B( 33-C , 34-C ) :   0.9604 B( 33-C , 41-H ) :   0.9959 
B( 33-C , 42-H ) :   0.9823 B( 34-C , 43-H ) :   1.0009 B( 34-C , 44-H ) :   0.9806 
B( 45-C , 46-C ) :   0.9680 B( 45-C , 49-C ) :   0.9549 B( 45-C , 50-H ) :   0.9987 
B( 45-C , 51-H ) :   0.9927 B( 46-C , 47-C ) :   0.9588 B( 46-C , 52-H ) :   0.9850 
B( 46-C , 53-H ) :   0.9943 B( 47-C , 48-C ) :   0.9744 B( 47-C , 54-H ) :   0.9881 
B( 47-C , 55-H ) :   1.0009 B( 48-C , 49-C ) :   0.9796 B( 48-C , 56-H ) :   0.9919 
B( 48-C , 57-H ) :   0.9899 B( 49-C , 58-H ) :   0.9853 B( 49-C , 59-H ) :   1.0003 
B( 60-C , 61-C ) :   0.9623 B( 60-C , 64-C ) :   0.9723 B( 60-C , 65-H ) :   0.9804 
B( 60-C , 66-H ) :   0.9949 B( 61-C , 62-C ) :   0.9621 B( 61-C , 67-H ) :   1.0085 
B( 61-C , 68-H ) :   0.9862 B( 62-C , 63-C ) :   0.9899 B( 62-C , 69-H ) :   0.9972 
B( 62-C , 70-H ) :   0.9825 B( 63-C , 64-C ) :   0.9607 B( 63-C , 71-H ) :   0.9923 
B( 63-C , 72-H ) :   0.9966 B( 64-C , 73-H ) :   0.9822 B( 64-C , 74-H ) :   0.9924 
B( 75-C , 76-C ) :   0.9782 B( 75-C , 79-C ) :   0.9654 B( 75-C , 80-H ) :   0.9845 
B( 75-C , 81-H ) :   0.9931 B( 76-C , 77-C ) :   0.9557 B( 76-C , 82-H ) :   0.9911 
B( 76-C , 83-H ) :   0.9926 B( 77-C , 78-C ) :   0.9714 B( 77-C , 84-H ) :   0.9952 
B( 77-C , 85-H ) :   0.9923 B( 78-C , 79-C ) :   0.9675 B( 78-C , 86-H ) :   0.9938 
B( 78-C , 87-H ) :   0.9865 B( 79-C , 88-H ) :   1.0026 B( 79-C , 89-H ) :   0.9918 


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

Total SCF time: 0 days 0 hours 4 min 8 sec 

Total time                  ....     248.749 sec
Sum of individual times     ....     244.670 sec  ( 98.4%)

Fock matrix formation       ....     230.325 sec  ( 92.6%)
  Split-RI-J                ....      23.124 sec  ( 10.0% of F)
  Chain of spheres X        ....     206.062 sec  ( 89.5% of F)
Diagonalization             ....       2.131 sec  (  0.9%)
Density matrix formation    ....       0.411 sec  (  0.2%)
Population analysis         ....       0.568 sec  (  0.2%)
Initial guess               ....       2.055 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.683 sec  (  0.7%)
SOSCF solution              ....       2.206 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 300.8 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 (    0.145 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.049 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    2.086 sec)
  Aux angular momentum 1               ... done (    3.385 sec)
  Aux angular momentum 2               ... done (    3.684 sec)
  Aux angular momentum 3               ... done (    2.357 sec)
  Aux angular momentum 4               ... done (    0.938 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    12.755 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     0.882 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.133 sec

  Phase 2 completed in     7.822 sec
RI-Integral transformation completed in    20.587 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 =  1226.568 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.078680645 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                  ...    24072
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4102.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6633e-01 (   9.5 sec)
     CP-SCF ITERATION   1:   3.5357e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.9069e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.5024e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.2985e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   9.3135e-05 (   9.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402514
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4472
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 :   -0.159431
   1 C :   -0.112240
   2 C :   -0.198999
   3 C :   -0.140919
   4 C :   -0.185802
   5 H :    0.061102
   6 H :    0.100453
   7 H :    0.052575
   8 H :    0.060636
   9 H :    0.085508
  10 H :    0.089886
  11 H :    0.099166
  12 H :    0.075350
  13 H :    0.075276
  14 H :    0.091399
  15 C :   -0.111601
  16 C :   -0.175059
  17 C :   -0.193088
  18 C :   -0.135932
  19 C :   -0.193488
  20 H :    0.075368
  21 H :    0.073661
  22 H :    0.075780
  23 H :    0.098543
  24 H :    0.082592
  25 H :    0.082586
  26 H :    0.093561
  27 H :    0.052924
  28 H :    0.083276
  29 H :    0.093087
  30 C :   -0.194621
  31 C :   -0.170968
  32 C :   -0.146595
  33 C :   -0.154376
  34 C :   -0.170972
  35 H :    0.100378
  36 H :    0.075886
  37 H :    0.085736
  38 H :    0.084548
  39 H :    0.093268
  40 H :    0.078918
  41 H :    0.085007
  42 H :    0.061991
  43 H :    0.089385
  44 H :    0.081743
  45 C :   -0.206894
  46 C :   -0.189631
  47 C :   -0.182602
  48 C :   -0.166629
  49 C :   -0.145841
  50 H :    0.080999
  51 H :    0.086219
  52 H :    0.089889
  53 H :    0.094224
  54 H :    0.099394
  55 H :    0.085252
  56 H :    0.083872
  57 H :    0.092584
  58 H :    0.099310
  59 H :    0.079844
  60 C :   -0.163714
  61 C :   -0.193199
  62 C :   -0.165731
  63 C :   -0.185965
  64 C :   -0.188635
  65 H :    0.097452
  66 H :    0.085908
  67 H :    0.082812
  68 H :    0.096764
  69 H :    0.087193
  70 H :    0.098673
  71 H :    0.094166
  72 H :    0.083779
  73 H :    0.093201
  74 H :    0.079471
  75 C :   -0.150001
  76 C :   -0.186346
  77 C :   -0.221591
  78 C :   -0.153501
  79 C :   -0.179878
  80 H :    0.096586
  81 H :    0.085990
  82 H :    0.093193
  83 H :    0.093438
  84 H :    0.098111
  85 H :    0.086394
  86 H :    0.075317
  87 H :    0.095751
  88 H :    0.082885
  89 H :    0.085990
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252877
   1 C :   -0.260924
   2 C :   -0.250102
   3 C :   -0.247064
   4 C :   -0.249394
   5 H :    0.119118
   6 H :    0.118120
   7 H :    0.138074
   8 H :    0.124237
   9 H :    0.129828
  10 H :    0.132523
  11 H :    0.120772
  12 H :    0.128806
  13 H :    0.126029
  14 H :    0.129721
  15 C :   -0.255289
  16 C :   -0.239761
  17 C :   -0.255484
  18 C :   -0.247313
  19 C :   -0.235628
  20 H :    0.119164
  21 H :    0.123539
  22 H :    0.131371
  23 H :    0.118567
  24 H :    0.126683
  25 H :    0.129603
  26 H :    0.123968
  27 H :    0.118021
  28 H :    0.129496
  29 H :    0.119686
  30 C :   -0.254735
  31 C :   -0.242248
  32 C :   -0.249904
  33 C :   -0.253717
  34 C :   -0.247873
  35 H :    0.117993
  36 H :    0.124021
  37 H :    0.117142
  38 H :    0.124112
  39 H :    0.126426
  40 H :    0.126825
  41 H :    0.121358
  42 H :    0.127048
  43 H :    0.134555
  44 H :    0.131601
  45 C :   -0.267190
  46 C :   -0.253974
  47 C :   -0.235920
  48 C :   -0.238719
  49 C :   -0.247236
  50 H :    0.125556
  51 H :    0.121730
  52 H :    0.126190
  53 H :    0.130908
  54 H :    0.121703
  55 H :    0.118837
  56 H :    0.121416
  57 H :    0.122484
  58 H :    0.124192
  59 H :    0.127337
  60 C :   -0.255814
  61 C :   -0.251203
  62 C :   -0.237862
  63 C :   -0.248743
  64 C :   -0.250399
  65 H :    0.129079
  66 H :    0.136060
  67 H :    0.123825
  68 H :    0.110600
  69 H :    0.128827
  70 H :    0.129291
  71 H :    0.117078
  72 H :    0.125667
  73 H :    0.115934
  74 H :    0.127167
  75 C :   -0.249444
  76 C :   -0.229635
  77 C :   -0.234117
  78 C :   -0.251124
  79 C :   -0.263484
  80 H :    0.124474
  81 H :    0.127728
  82 H :    0.117806
  83 H :    0.114163
  84 H :    0.116611
  85 H :    0.117061
  86 H :    0.121574
  87 H :    0.127206
  88 H :    0.126477
  89 H :    0.121793

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757761  s :     2.757761
      pz      :     0.996372  p :     3.004985
      px      :     1.013782
      py      :     0.994830
      dz2     :     0.098312  d :     0.439480
      dxz     :     0.068605
      dyz     :     0.117376
      dx2y2   :     0.096738
      dxy     :     0.058449
      f0      :     0.009520  f :     0.050651
      f+1     :     0.009272
      f-1     :     0.009174
      f+2     :     0.004420
      f-2     :     0.005616
      f+3     :     0.007706
      f-3     :     0.004941
  1 C s       :     2.771691  s :     2.771691
      pz      :     1.003612  p :     2.992603
      px      :     0.994031
      py      :     0.994960
      dz2     :     0.112205  d :     0.445734
      dxz     :     0.085370
      dyz     :     0.090364
      dx2y2   :     0.071269
      dxy     :     0.086525
      f0      :     0.007909  f :     0.050895
      f+1     :     0.009408
      f-1     :     0.012039
      f+2     :     0.006387
      f-2     :     0.004168
      f+3     :     0.006130
      f-3     :     0.004855
  2 C s       :     2.770810  s :     2.770810
      pz      :     0.992167  p :     2.994771
      px      :     0.996985
      py      :     1.005619
      dz2     :     0.066299  d :     0.435269
      dxz     :     0.109508
      dyz     :     0.098852
      dx2y2   :     0.080938
      dxy     :     0.079673
      f0      :     0.008563  f :     0.049252
      f+1     :     0.003873
      f-1     :     0.010004
      f+2     :     0.006423
      f-2     :     0.006865
      f+3     :     0.004601
      f-3     :     0.008921
  3 C s       :     2.760889  s :     2.760889
      pz      :     1.001895  p :     3.002848
      px      :     1.010084
      py      :     0.990869
      dz2     :     0.116767  d :     0.433927
      dxz     :     0.074219
      dyz     :     0.093306
      dx2y2   :     0.083982
      dxy     :     0.065652
      f0      :     0.008133  f :     0.049400
      f+1     :     0.008717
      f-1     :     0.008397
      f+2     :     0.006881
      f-2     :     0.008874
      f+3     :     0.005708
      f-3     :     0.002689
  4 C s       :     2.767905  s :     2.767905
      pz      :     0.991144  p :     2.987669
      px      :     0.999758
      py      :     0.996768
      dz2     :     0.076401  d :     0.444024
      dxz     :     0.106198
      dyz     :     0.097011
      dx2y2   :     0.076479
      dxy     :     0.087936
      f0      :     0.009260  f :     0.049796
      f+1     :     0.005303
      f-1     :     0.007503
      f+2     :     0.009318
      f-2     :     0.005253
      f+3     :     0.004526
      f-3     :     0.008633
  5 H s       :     0.809042  s :     0.809042
      pz      :     0.018316  p :     0.071840
      px      :     0.037242
      py      :     0.016282
  6 H s       :     0.816903  s :     0.816903
      pz      :     0.020676  p :     0.064977
      px      :     0.017446
      py      :     0.026855
  7 H s       :     0.803296  s :     0.803296
      pz      :     0.013119  p :     0.058631
      px      :     0.019596
      py      :     0.025915
  8 H s       :     0.811848  s :     0.811848
      pz      :     0.015994  p :     0.063915
      px      :     0.033949
      py      :     0.013972
  9 H s       :     0.809279  s :     0.809279
      pz      :     0.018513  p :     0.060893
      px      :     0.027256
      py      :     0.015124
 10 H s       :     0.806956  s :     0.806956
      pz      :     0.020393  p :     0.060521
      px      :     0.025112
      py      :     0.015016
 11 H s       :     0.813102  s :     0.813102
      pz      :     0.013582  p :     0.066125
      px      :     0.036307
      py      :     0.016236
 12 H s       :     0.807338  s :     0.807338
      pz      :     0.014581  p :     0.063856
      px      :     0.019470
      py      :     0.029805
 13 H s       :     0.810399  s :     0.810399
      pz      :     0.023509  p :     0.063573
      px      :     0.025791
      py      :     0.014273
 14 H s       :     0.812561  s :     0.812561
      pz      :     0.015288  p :     0.057718
      px      :     0.024209
      py      :     0.018221
 15 C s       :     2.783405  s :     2.783405
      pz      :     1.004070  p :     3.006152
      px      :     1.007334
      py      :     0.994748
      dz2     :     0.089780  d :     0.420667
      dxz     :     0.077388
      dyz     :     0.099980
      dx2y2   :     0.063446
      dxy     :     0.090072
      f0      :     0.007861  f :     0.045065
      f+1     :     0.005674
      f-1     :     0.008251
      f+2     :     0.005639
      f-2     :     0.006462
      f+3     :     0.005009
      f-3     :     0.006169
 16 C s       :     2.792424  s :     2.792424
      pz      :     0.999203  p :     2.989847
      px      :     0.998124
      py      :     0.992520
      dz2     :     0.093890  d :     0.414217
      dxz     :     0.060889
      dyz     :     0.067044
      dx2y2   :     0.105875
      dxy     :     0.086519
      f0      :     0.005625  f :     0.043272
      f+1     :     0.002917
      f-1     :     0.004658
      f+2     :     0.009522
      f-2     :     0.006554
      f+3     :     0.007805
      f-3     :     0.006191
 17 C s       :     2.778682  s :     2.778682
      pz      :     1.003787  p :     3.004938
      px      :     0.998907
      py      :     1.002245
      dz2     :     0.073866  d :     0.423996
      dxz     :     0.106187
      dyz     :     0.085568
      dx2y2   :     0.076368
      dxy     :     0.082007
      f0      :     0.007672  f :     0.047868
      f+1     :     0.006406
      f-1     :     0.006666
      f+2     :     0.006896
      f-2     :     0.006908
      f+3     :     0.007405
      f-3     :     0.005916
 18 C s       :     2.773153  s :     2.773153
      pz      :     1.005541  p :     3.003579
      px      :     1.010547
      py      :     0.987491
      dz2     :     0.087822  d :     0.424578
      dxz     :     0.051938
      dyz     :     0.112709
      dx2y2   :     0.096098
      dxy     :     0.076011
      f0      :     0.005620  f :     0.046003
      f+1     :     0.005452
      f-1     :     0.008036
      f+2     :     0.007030
      f-2     :     0.006946
      f+3     :     0.006087
      f-3     :     0.006832
 19 C s       :     2.789301  s :     2.789301
      pz      :     1.006655  p :     2.995642
      px      :     1.000042
      py      :     0.988945
      dz2     :     0.079252  d :     0.406836
      dxz     :     0.105062
      dyz     :     0.066747
      dx2y2   :     0.065879
      dxy     :     0.089896
      f0      :     0.007397  f :     0.043848
      f+1     :     0.005727
      f-1     :     0.007258
      f+2     :     0.006887
      f-2     :     0.005437
      f+3     :     0.005541
      f-3     :     0.005599
 20 H s       :     0.817175  s :     0.817175
      pz      :     0.024531  p :     0.063661
      px      :     0.019633
      py      :     0.019497
 21 H s       :     0.810501  s :     0.810501
      pz      :     0.015203  p :     0.065960
      px      :     0.033348
      py      :     0.017410
 22 H s       :     0.808039  s :     0.808039
      pz      :     0.017288  p :     0.060589
      px      :     0.028665
      py      :     0.014637
 23 H s       :     0.818659  s :     0.818659
      pz      :     0.036508  p :     0.062774
      px      :     0.012888
      py      :     0.013378
 24 H s       :     0.808037  s :     0.808037
      pz      :     0.018748  p :     0.065281
      px      :     0.018443
      py      :     0.028091
 25 H s       :     0.813209  s :     0.813209
      pz      :     0.022926  p :     0.057189
      px      :     0.022223
      py      :     0.012040
 26 H s       :     0.814749  s :     0.814749
      pz      :     0.028250  p :     0.061283
      px      :     0.013091
      py      :     0.019942
 27 H s       :     0.811346  s :     0.811346
      pz      :     0.017114  p :     0.070632
      px      :     0.035907
      py      :     0.017611
 28 H s       :     0.812260  s :     0.812260
      pz      :     0.021921  p :     0.058243
      px      :     0.023892
      py      :     0.012431
 29 H s       :     0.815549  s :     0.815549
      pz      :     0.014215  p :     0.064765
      px      :     0.021021
      py      :     0.029529
 30 C s       :     2.770780  s :     2.770780
      pz      :     0.993617  p :     3.003622
      px      :     1.010112
      py      :     0.999894
      dz2     :     0.090684  d :     0.431788
      dxz     :     0.090473
      dyz     :     0.090629
      dx2y2   :     0.084337
      dxy     :     0.075665
      f0      :     0.006473  f :     0.048544
      f+1     :     0.006235
      f-1     :     0.009808
      f+2     :     0.007818
      f-2     :     0.005512
      f+3     :     0.006237
      f-3     :     0.006460
 31 C s       :     2.766441  s :     2.766441
      pz      :     0.986801  p :     2.997771
      px      :     1.013874
      py      :     0.997096
      dz2     :     0.098421  d :     0.430917
      dxz     :     0.077245
      dyz     :     0.119005
      dx2y2   :     0.061180
      dxy     :     0.075066
      f0      :     0.006985  f :     0.047118
      f+1     :     0.007301
      f-1     :     0.010102
      f+2     :     0.004744
      f-2     :     0.008249
      f+3     :     0.005345
      f-3     :     0.004391
 32 C s       :     2.757689  s :     2.757689
      pz      :     0.993253  p :     3.006804
      px      :     1.007490
      py      :     1.006061
      dz2     :     0.095847  d :     0.434846
      dxz     :     0.094658
      dyz     :     0.082072
      dx2y2   :     0.080719
      dxy     :     0.081549
      f0      :     0.009832  f :     0.050565
      f+1     :     0.006063
      f-1     :     0.010266
      f+2     :     0.006781
      f-2     :     0.004398
      f+3     :     0.006645
      f-3     :     0.006580
 33 C s       :     2.772220  s :     2.772220
      pz      :     0.991027  p :     2.998959
      px      :     1.001151
      py      :     1.006781
      dz2     :     0.088078  d :     0.434581
      dxz     :     0.051311
      dyz     :     0.117355
      dx2y2   :     0.104016
      dxy     :     0.073821
      f0      :     0.006287  f :     0.047958
      f+1     :     0.005965
      f-1     :     0.008211
      f+2     :     0.003903
      f-2     :     0.009695
      f+3     :     0.006233
      f-3     :     0.007664
 34 C s       :     2.788814  s :     2.788814
      pz      :     1.001680  p :     2.990185
      px      :     0.994857
      py      :     0.993648
      dz2     :     0.107946  d :     0.422745
      dxz     :     0.071878
      dyz     :     0.099778
      dx2y2   :     0.039362
      dxy     :     0.103781
      f0      :     0.009089  f :     0.046129
      f+1     :     0.005605
      f-1     :     0.007484
      f+2     :     0.009132
      f-2     :     0.006243
      f+3     :     0.002727
      f-3     :     0.005848
 35 H s       :     0.818101  s :     0.818101
      pz      :     0.030613  p :     0.063906
      px      :     0.020086
      py      :     0.013207
 36 H s       :     0.811817  s :     0.811817
      pz      :     0.014310  p :     0.064162
      px      :     0.033153
      py      :     0.016699
 37 H s       :     0.814881  s :     0.814881
      pz      :     0.015196  p :     0.067977
      px      :     0.035284
      py      :     0.017497
 38 H s       :     0.809008  s :     0.809008
      pz      :     0.023036  p :     0.066880
      px      :     0.021680
      py      :     0.022164
 39 H s       :     0.808706  s :     0.808706
      pz      :     0.019644  p :     0.064869
      px      :     0.031292
      py      :     0.013933
 40 H s       :     0.806784  s :     0.806784
      pz      :     0.015476  p :     0.066391
      px      :     0.022647
      py      :     0.028267
 41 H s       :     0.811891  s :     0.811891
      pz      :     0.029413  p :     0.066751
      px      :     0.017923
      py      :     0.019414
 42 H s       :     0.814718  s :     0.814718
      pz      :     0.012154  p :     0.058235
      px      :     0.033981
      py      :     0.012100
 43 H s       :     0.802819  s :     0.802819
      pz      :     0.014985  p :     0.062626
      px      :     0.026607
      py      :     0.021035
 44 H s       :     0.816041  s :     0.816041
      pz      :     0.011019  p :     0.052358
      px      :     0.025806
      py      :     0.015533
 45 C s       :     2.770900  s :     2.770900
      pz      :     0.991759  p :     2.999259
      px      :     1.001605
      py      :     1.005895
      dz2     :     0.076913  d :     0.448920
      dxz     :     0.110850
      dyz     :     0.100465
      dx2y2   :     0.091145
      dxy     :     0.069546
      f0      :     0.008325  f :     0.048112
      f+1     :     0.007524
      f-1     :     0.005253
      f+2     :     0.007037
      f-2     :     0.007311
      f+3     :     0.004528
      f-3     :     0.008135
 46 C s       :     2.787486  s :     2.787486
      pz      :     1.010602  p :     3.004293
      px      :     0.993978
      py      :     0.999713
      dz2     :     0.090117  d :     0.417264
      dxz     :     0.080582
      dyz     :     0.089371
      dx2y2   :     0.074934
      dxy     :     0.082260
      f0      :     0.007744  f :     0.044931
      f+1     :     0.007668
      f-1     :     0.005316
      f+2     :     0.007980
      f-2     :     0.005976
      f+3     :     0.003973
      f-3     :     0.006274
 47 C s       :     2.793824  s :     2.793824
      pz      :     0.995854  p :     2.998506
      px      :     0.988178
      py      :     1.014474
      dz2     :     0.114857  d :     0.401645
      dxz     :     0.074061
      dyz     :     0.036386
      dx2y2   :     0.096222
      dxy     :     0.080119
      f0      :     0.005122  f :     0.041944
      f+1     :     0.006316
      f-1     :     0.004584
      f+2     :     0.007394
      f-2     :     0.006236
      f+3     :     0.006711
      f-3     :     0.005582
 48 C s       :     2.779781  s :     2.779781
      pz      :     1.000015  p :     3.004582
      px      :     0.992686
      py      :     1.011882
      dz2     :     0.082087  d :     0.410023
      dxz     :     0.111420
      dyz     :     0.070014
      dx2y2   :     0.072312
      dxy     :     0.074189
      f0      :     0.007311  f :     0.044333
      f+1     :     0.008137
      f-1     :     0.005213
      f+2     :     0.005509
      f-2     :     0.007756
      f+3     :     0.005242
      f-3     :     0.005165
 49 C s       :     2.776951  s :     2.776951
      pz      :     0.998526  p :     3.002587
      px      :     0.996118
      py      :     1.007944
      dz2     :     0.091511  d :     0.420704
      dxz     :     0.079842
      dyz     :     0.081757
      dx2y2   :     0.070769
      dxy     :     0.096824
      f0      :     0.005905  f :     0.046995
      f+1     :     0.007486
      f-1     :     0.006929
      f+2     :     0.008687
      f-2     :     0.004874
      f+3     :     0.007858
      f-3     :     0.005255
 50 H s       :     0.812144  s :     0.812144
      pz      :     0.024548  p :     0.062300
      px      :     0.015526
      py      :     0.022226
 51 H s       :     0.815111  s :     0.815111
      pz      :     0.017192  p :     0.063160
      px      :     0.013665
      py      :     0.032302
 52 H s       :     0.814698  s :     0.814698
      pz      :     0.015586  p :     0.059112
      px      :     0.012902
      py      :     0.030623
 53 H s       :     0.809442  s :     0.809442
      pz      :     0.011925  p :     0.059650
      px      :     0.028315
      py      :     0.019410
 54 H s       :     0.817614  s :     0.817614
      pz      :     0.035540  p :     0.060683
      px      :     0.012125
      py      :     0.013018
 55 H s       :     0.815300  s :     0.815300
      pz      :     0.014654  p :     0.065863
      px      :     0.016286
      py      :     0.034923
 56 H s       :     0.811959  s :     0.811959
      pz      :     0.025612  p :     0.066626
      px      :     0.022719
      py      :     0.018294
 57 H s       :     0.813374  s :     0.813374
      pz      :     0.014534  p :     0.064142
      px      :     0.016426
      py      :     0.033182
 58 H s       :     0.814436  s :     0.814436
      pz      :     0.012415  p :     0.061372
      px      :     0.018148
      py      :     0.030809
 59 H s       :     0.808226  s :     0.808226
      pz      :     0.028248  p :     0.064437
      px      :     0.015507
      py      :     0.020683
 60 C s       :     2.793558  s :     2.793558
      pz      :     0.999672  p :     2.991775
      px      :     0.998571
      py      :     0.993532
      dz2     :     0.119514  d :     0.426099
      dxz     :     0.068066
      dyz     :     0.100068
      dx2y2   :     0.038305
      dxy     :     0.100146
      f0      :     0.007856  f :     0.044382
      f+1     :     0.007709
      f-1     :     0.008391
      f+2     :     0.006924
      f-2     :     0.006506
      f+3     :     0.003226
      f-3     :     0.003768
 61 C s       :     2.786631  s :     2.786631
      pz      :     0.991323  p :     3.004831
      px      :     1.018615
      py      :     0.994892
      dz2     :     0.070345  d :     0.416136
      dxz     :     0.088174
      dyz     :     0.112696
      dx2y2   :     0.070534
      dxy     :     0.074386
      f0      :     0.009337  f :     0.043605
      f+1     :     0.004385
      f-1     :     0.006518
      f+2     :     0.005659
      f-2     :     0.007495
      f+3     :     0.004618
      f-3     :     0.005593
 62 C s       :     2.800631  s :     2.800631
      pz      :     0.999485  p :     2.998861
      px      :     1.012437
      py      :     0.986938
      dz2     :     0.083533  d :     0.395880
      dxz     :     0.085803
      dyz     :     0.095671
      dx2y2   :     0.063205
      dxy     :     0.067668
      f0      :     0.008679  f :     0.042491
      f+1     :     0.006393
      f-1     :     0.006890
      f+2     :     0.004407
      f-2     :     0.005748
      f+3     :     0.004901
      f-3     :     0.005473
 63 C s       :     2.787239  s :     2.787239
      pz      :     0.997269  p :     3.002713
      px      :     1.012350
      py      :     0.993093
      dz2     :     0.106403  d :     0.415129
      dxz     :     0.080168
      dyz     :     0.086576
      dx2y2   :     0.095289
      dxy     :     0.046694
      f0      :     0.006784  f :     0.043661
      f+1     :     0.008355
      f-1     :     0.008554
      f+2     :     0.005580
      f-2     :     0.005647
      f+3     :     0.005938
      f-3     :     0.002804
 64 C s       :     2.786066  s :     2.786066
      pz      :     0.995524  p :     3.012421
      px      :     1.012553
      py      :     1.004344
      dz2     :     0.076820  d :     0.408686
      dxz     :     0.082345
      dyz     :     0.098199
      dx2y2   :     0.058537
      dxy     :     0.092785
      f0      :     0.005987  f :     0.043226
      f+1     :     0.005821
      f-1     :     0.008413
      f+2     :     0.005024
      f-2     :     0.006710
      f+3     :     0.003784
      f-3     :     0.007488
 65 H s       :     0.814382  s :     0.814382
      pz      :     0.012297  p :     0.056539
      px      :     0.029537
      py      :     0.014705
 66 H s       :     0.807254  s :     0.807254
      pz      :     0.011519  p :     0.056685
      px      :     0.021994
      py      :     0.023172
 67 H s       :     0.815096  s :     0.815096
      pz      :     0.019794  p :     0.061079
      px      :     0.016832
      py      :     0.024453
 68 H s       :     0.820870  s :     0.820870
      pz      :     0.021225  p :     0.068530
      px      :     0.030460
      py      :     0.016846
 69 H s       :     0.806747  s :     0.806747
      pz      :     0.017177  p :     0.064426
      px      :     0.028897
      py      :     0.018352
 70 H s       :     0.815389  s :     0.815389
      pz      :     0.015474  p :     0.055320
      px      :     0.014081
      py      :     0.025765
 71 H s       :     0.817090  s :     0.817090
      pz      :     0.015060  p :     0.065831
      px      :     0.036454
      py      :     0.014318
 72 H s       :     0.815321  s :     0.815321
      pz      :     0.013592  p :     0.059012
      px      :     0.015084
      py      :     0.030336
 73 H s       :     0.818998  s :     0.818998
      pz      :     0.029863  p :     0.065068
      px      :     0.019002
      py      :     0.016203
 74 H s       :     0.808718  s :     0.808718
      pz      :     0.015617  p :     0.064115
      px      :     0.027405
      py      :     0.021093
 75 C s       :     2.777913  s :     2.777913
      pz      :     0.997754  p :     3.000934
      px      :     1.007161
      py      :     0.996019
      dz2     :     0.120818  d :     0.424328
      dxz     :     0.074684
      dyz     :     0.089438
      dx2y2   :     0.106404
      dxy     :     0.032983
      f0      :     0.007241  f :     0.046270
      f+1     :     0.008551
      f-1     :     0.009003
      f+2     :     0.006162
      f-2     :     0.007959
      f+3     :     0.004892
      f-3     :     0.002461
 76 C s       :     2.791463  s :     2.791463
      pz      :     0.990423  p :     3.009211
      px      :     1.026334
      py      :     0.992454
      dz2     :     0.062789  d :     0.388492
      dxz     :     0.106363
      dyz     :     0.092687
      dx2y2   :     0.058652
      dxy     :     0.068000
      f0      :     0.007311  f :     0.040470
      f+1     :     0.004704
      f-1     :     0.007388
      f+2     :     0.005901
      f-2     :     0.005910
      f+3     :     0.003112
      f-3     :     0.006145
 77 C s       :     2.791449  s :     2.791449
      pz      :     0.992668  p :     3.009615
      px      :     1.023468
      py      :     0.993479
      dz2     :     0.095427  d :     0.392402
      dxz     :     0.065249
      dyz     :     0.102369
      dx2y2   :     0.079121
      dxy     :     0.050235
      f0      :     0.006745  f :     0.040651
      f+1     :     0.007861
      f-1     :     0.007960
      f+2     :     0.004404
      f-2     :     0.005574
      f+3     :     0.005492
      f-3     :     0.002615
 78 C s       :     2.771042  s :     2.771042
      pz      :     0.992420  p :     3.008963
      px      :     1.004571
      py      :     1.011973
      dz2     :     0.092775  d :     0.423376
      dxz     :     0.089212
      dyz     :     0.087567
      dx2y2   :     0.065393
      dxy     :     0.088429
      f0      :     0.009242  f :     0.047743
      f+1     :     0.005820
      f-1     :     0.009102
      f+2     :     0.006055
      f-2     :     0.005127
      f+3     :     0.005564
      f-3     :     0.006831
 79 C s       :     2.768503  s :     2.768503
      pz      :     0.986429  p :     2.996380
      px      :     1.003825
      py      :     1.006126
      dz2     :     0.069667  d :     0.449731
      dxz     :     0.115085
      dyz     :     0.102061
      dx2y2   :     0.077166
      dxy     :     0.085753
      f0      :     0.009527  f :     0.048870
      f+1     :     0.004286
      f-1     :     0.007490
      f+2     :     0.008004
      f-2     :     0.006675
      f+3     :     0.005267
      f-3     :     0.007620
 80 H s       :     0.814382  s :     0.814382
      pz      :     0.012549  p :     0.061144
      px      :     0.014238
      py      :     0.034358
 81 H s       :     0.809959  s :     0.809959
      pz      :     0.013313  p :     0.062313
      px      :     0.035800
      py      :     0.013201
 82 H s       :     0.818401  s :     0.818401
      pz      :     0.025042  p :     0.063793
      px      :     0.024253
      py      :     0.014498
 83 H s       :     0.818671  s :     0.818671
      pz      :     0.021102  p :     0.067167
      px      :     0.025980
      py      :     0.020085
 84 H s       :     0.816995  s :     0.816995
      pz      :     0.017569  p :     0.066395
      px      :     0.018176
      py      :     0.030650
 85 H s       :     0.817622  s :     0.817622
      pz      :     0.014406  p :     0.065317
      px      :     0.036247
      py      :     0.014663
 86 H s       :     0.813242  s :     0.813242
      pz      :     0.015769  p :     0.065184
      px      :     0.026591
      py      :     0.022823
 87 H s       :     0.811107  s :     0.811107
      pz      :     0.017603  p :     0.061688
      px      :     0.030802
      py      :     0.013283
 88 H s       :     0.813195  s :     0.813195
      pz      :     0.020737  p :     0.060328
      px      :     0.027159
      py      :     0.012431
 89 H s       :     0.815285  s :     0.815285
      pz      :     0.018720  p :     0.062922
      px      :     0.024695
      py      :     0.019506


                      *****************************
                      * 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      6.1594     6.0000    -0.1594     4.0001     3.6826     0.3175
  1 C      6.1122     6.0000    -0.1122     3.9182     3.5936     0.3245
  2 C      6.1990     6.0000    -0.1990     4.0536     3.7331     0.3206
  3 C      6.1409     6.0000    -0.1409     4.0123     3.6991     0.3132
  4 C      6.1858     6.0000    -0.1858     4.0178     3.6996     0.3183
  5 H      0.9389     1.0000     0.0611     0.9913     0.9393     0.0520
  6 H      0.8995     1.0000     0.1005     0.9803     0.9302     0.0501
  7 H      0.9474     1.0000     0.0526     1.0067     0.9486     0.0581
  8 H      0.9394     1.0000     0.0606     1.0041     0.9508     0.0533
  9 H      0.9145     1.0000     0.0855     0.9875     0.9346     0.0529
 10 H      0.9101     1.0000     0.0899     0.9821     0.9288     0.0533
 11 H      0.9008     1.0000     0.0992     0.9821     0.9323     0.0498
 12 H      0.9246     1.0000     0.0754     0.9902     0.9376     0.0526
 13 H      0.9247     1.0000     0.0753     0.9915     0.9385     0.0530
 14 H      0.9086     1.0000     0.0914     0.9790     0.9255     0.0535
 15 C      6.1116     6.0000    -0.1116     3.9717     3.6443     0.3275
 16 C      6.1751     6.0000    -0.1751     4.0281     3.6970     0.3311
 17 C      6.1931     6.0000    -0.1931     4.0291     3.7026     0.3265
 18 C      6.1359     6.0000    -0.1359     3.9727     3.6498     0.3230
 19 C      6.1935     6.0000    -0.1935     4.0617     3.7308     0.3310
 20 H      0.9246     1.0000     0.0754     0.9871     0.9333     0.0538
 21 H      0.9263     1.0000     0.0737     0.9980     0.9472     0.0509
 22 H      0.9242     1.0000     0.0758     0.9861     0.9310     0.0552
 23 H      0.9015     1.0000     0.0985     0.9842     0.9323     0.0519
 24 H      0.9174     1.0000     0.0826     0.9872     0.9353     0.0518
 25 H      0.9174     1.0000     0.0826     0.9873     0.9331     0.0542
 26 H      0.9064     1.0000     0.0936     0.9823     0.9300     0.0524
 27 H      0.9471     1.0000     0.0529     1.0073     0.9516     0.0557
 28 H      0.9167     1.0000     0.0833     0.9864     0.9316     0.0548
 29 H      0.9069     1.0000     0.0931     0.9851     0.9330     0.0521
 30 C      6.1946     6.0000    -0.1946     4.0184     3.6943     0.3241
 31 C      6.1710     6.0000    -0.1710     3.9861     3.6631     0.3230
 32 C      6.1466     6.0000    -0.1466     4.0331     3.7193     0.3138
 33 C      6.1544     6.0000    -0.1544     3.9785     3.6527     0.3257
 34 C      6.1710     6.0000    -0.1710     4.0070     3.6739     0.3331
 35 H      0.8996     1.0000     0.1004     0.9841     0.9330     0.0510
 36 H      0.9241     1.0000     0.0759     0.9854     0.9323     0.0531
 37 H      0.9143     1.0000     0.0857     0.9860     0.9355     0.0505
 38 H      0.9155     1.0000     0.0845     0.9853     0.9321     0.0532
 39 H      0.9067     1.0000     0.0933     0.9833     0.9336     0.0497
 40 H      0.9211     1.0000     0.0789     0.9906     0.9386     0.0520
 41 H      0.9150     1.0000     0.0850     0.9869     0.9355     0.0515
 42 H      0.9380     1.0000     0.0620     0.9912     0.9326     0.0586
 43 H      0.9106     1.0000     0.0894     0.9848     0.9321     0.0528
 44 H      0.9183     1.0000     0.0817     0.9866     0.9287     0.0580
 45 C      6.2069     6.0000    -0.2069     3.9816     3.6584     0.3233
 46 C      6.1896     6.0000    -0.1896     3.9865     3.6606     0.3259
 47 C      6.1826     6.0000    -0.1826     3.9971     3.6684     0.3287
 48 C      6.1666     6.0000    -0.1666     4.0132     3.6934     0.3197
 49 C      6.1458     6.0000    -0.1458     3.9941     3.6745     0.3196
 50 H      0.9190     1.0000     0.0810     0.9812     0.9276     0.0536
 51 H      0.9138     1.0000     0.0862     0.9866     0.9336     0.0530
 52 H      0.9101     1.0000     0.0899     0.9863     0.9325     0.0538
 53 H      0.9058     1.0000     0.0942     0.9844     0.9301     0.0543
 54 H      0.9006     1.0000     0.0994     0.9819     0.9286     0.0533
 55 H      0.9147     1.0000     0.0853     0.9851     0.9326     0.0525
 56 H      0.9161     1.0000     0.0839     0.9907     0.9391     0.0516
 57 H      0.9074     1.0000     0.0926     0.9829     0.9316     0.0513
 58 H      0.9007     1.0000     0.0993     0.9815     0.9296     0.0520
 59 H      0.9202     1.0000     0.0798     0.9879     0.9354     0.0525
 60 C      6.1637     6.0000    -0.1637     3.9923     3.6633     0.3290
 61 C      6.1932     6.0000    -0.1932     3.9914     3.6641     0.3273
 62 C      6.1657     6.0000    -0.1657     4.0068     3.6777     0.3291
 63 C      6.1860     6.0000    -0.1860     4.0316     3.7054     0.3262
 64 C      6.1886     6.0000    -0.1886     3.9805     3.6497     0.3307
 65 H      0.9025     1.0000     0.0975     0.9837     0.9283     0.0554
 66 H      0.9141     1.0000     0.0859     0.9856     0.9298     0.0558
 67 H      0.9172     1.0000     0.0828     0.9793     0.9251     0.0542
 68 H      0.9032     1.0000     0.0968     0.9820     0.9313     0.0508
 69 H      0.9128     1.0000     0.0872     0.9884     0.9352     0.0532
 70 H      0.9013     1.0000     0.0987     0.9839     0.9294     0.0545
 71 H      0.9058     1.0000     0.0942     0.9833     0.9318     0.0515
 72 H      0.9162     1.0000     0.0838     0.9832     0.9286     0.0546
 73 H      0.9068     1.0000     0.0932     0.9801     0.9269     0.0532
 74 H      0.9205     1.0000     0.0795     0.9889     0.9352     0.0537
 75 C      6.1500     6.0000    -0.1500     4.0029     3.6826     0.3203
 76 C      6.1863     6.0000    -0.1863     4.0014     3.6729     0.3285
 77 C      6.2216     6.0000    -0.2216     3.9988     3.6628     0.3359
 78 C      6.1535     6.0000    -0.1535     3.9938     3.6749     0.3189
 79 C      6.1799     6.0000    -0.1799     3.9961     3.6749     0.3212
 80 H      0.9034     1.0000     0.0966     0.9816     0.9297     0.0518
 81 H      0.9140     1.0000     0.0860     0.9818     0.9286     0.0533
 82 H      0.9068     1.0000     0.0932     0.9850     0.9320     0.0530
 83 H      0.9066     1.0000     0.0934     0.9826     0.9313     0.0513
 84 H      0.9019     1.0000     0.0981     0.9810     0.9282     0.0528
 85 H      0.9136     1.0000     0.0864     0.9833     0.9306     0.0527
 86 H      0.9247     1.0000     0.0753     0.9848     0.9315     0.0533
 87 H      0.9042     1.0000     0.0958     0.9855     0.9344     0.0511
 88 H      0.9171     1.0000     0.0829     0.9812     0.9275     0.0537
 89 H      0.9140     1.0000     0.0860     0.9819     0.9294     0.0526

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8823 B(  0-C ,  4-C ) :   0.9136 B(  0-C ,  5-H ) :   0.9662 
B(  0-C ,  6-H ) :   0.9445 B(  1-C ,  2-C ) :   0.9000 B(  1-C ,  7-H ) :   0.9444 
B(  1-C ,  8-H ) :   0.9507 B(  2-C ,  3-C ) :   0.9273 B(  2-C ,  9-H ) :   0.9465 
B(  2-C , 10-H ) :   0.9497 B(  3-C ,  4-C ) :   0.9127 B(  3-C , 11-H ) :   0.9466 
B(  3-C , 12-H ) :   0.9528 B(  4-C , 13-H ) :   0.9533 B(  4-C , 14-H ) :   0.9482 
B( 15-C , 16-C ) :   0.8894 B( 15-C , 19-C ) :   0.9201 B( 15-C , 20-H ) :   0.9382 
B( 15-C , 21-H ) :   0.9551 B( 16-C , 17-C ) :   0.9277 B( 16-C , 22-H ) :   0.9577 
B( 16-C , 23-H ) :   0.9393 B( 17-C , 18-C ) :   0.9028 B( 17-C , 24-H ) :   0.9474 
B( 17-C , 25-H ) :   0.9377 B( 18-C , 19-C ) :   0.9074 B( 18-C , 26-H ) :   0.9436 
B( 18-C , 27-H ) :   0.9594 B( 19-C , 28-H ) :   0.9510 B( 19-C , 29-H ) :   0.9381 
B( 30-C , 31-C ) :   0.8910 B( 30-C , 34-C ) :   0.9241 B( 30-C , 35-H ) :   0.9488 
B( 30-C , 36-H ) :   0.9590 B( 31-C , 32-C ) :   0.9193 B( 31-C , 37-H ) :   0.9609 
B( 31-C , 38-H ) :   0.9559 B( 32-C , 33-C ) :   0.9274 B( 32-C , 39-H ) :   0.9479 
B( 32-C , 40-H ) :   0.9491 B( 33-C , 34-C ) :   0.8957 B( 33-C , 41-H ) :   0.9546 
B( 33-C , 42-H ) :   0.9369 B( 34-C , 43-H ) :   0.9574 B( 34-C , 44-H ) :   0.9339 
B( 45-C , 46-C ) :   0.9076 B( 45-C , 49-C ) :   0.8924 B( 45-C , 50-H ) :   0.9558 
B( 45-C , 51-H ) :   0.9508 B( 46-C , 47-C ) :   0.8948 B( 46-C , 52-H ) :   0.9422 
B( 46-C , 53-H ) :   0.9507 B( 47-C , 48-C ) :   0.9088 B( 47-C , 54-H ) :   0.9455 
B( 47-C , 55-H ) :   0.9589 B( 48-C , 49-C ) :   0.9176 B( 48-C , 56-H ) :   0.9513 
B( 48-C , 57-H ) :   0.9491 B( 49-C , 58-H ) :   0.9437 B( 49-C , 59-H ) :   0.9581 
B( 60-C , 61-C ) :   0.9002 B( 60-C , 64-C ) :   0.9090 B( 60-C , 65-H ) :   0.9362 
B( 60-C , 66-H ) :   0.9498 B( 61-C , 62-C ) :   0.8951 B( 61-C , 67-H ) :   0.9646 
B( 61-C , 68-H ) :   0.9463 B( 62-C , 63-C ) :   0.9268 B( 62-C , 69-H ) :   0.9545 
B( 62-C , 70-H ) :   0.9386 B( 63-C , 64-C ) :   0.8962 B( 63-C , 71-H ) :   0.9514 
B( 63-C , 72-H ) :   0.9528 B( 64-C , 73-H ) :   0.9403 B( 64-C , 74-H ) :   0.9494 
B( 75-C , 76-C ) :   0.9151 B( 75-C , 79-C ) :   0.9034 B( 75-C , 80-H ) :   0.9433 
B( 75-C , 81-H ) :   0.9505 B( 76-C , 77-C ) :   0.8886 B( 76-C , 82-H ) :   0.9487 
B( 76-C , 83-H ) :   0.9518 B( 77-C , 78-C ) :   0.9079 B( 77-C , 84-H ) :   0.9525 
B( 77-C , 85-H ) :   0.9503 B( 78-C , 79-C ) :   0.9069 B( 78-C , 86-H ) :   0.9518 
B( 78-C , 87-H ) :   0.9456 B( 79-C , 88-H ) :   0.9593 B( 79-C , 89-H ) :   0.9503 



                *******************************************
                * 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 :   -0.214681
   1 C :   -0.181509
   2 C :   -0.237752
   3 C :   -0.201333
   4 C :   -0.228362
   5 H :    0.091849
   6 H :    0.123742
   7 H :    0.083620
   8 H :    0.094490
   9 H :    0.110522
  10 H :    0.113643
  11 H :    0.122136
  12 H :    0.103385
  13 H :    0.101457
  14 H :    0.114761
  15 C :   -0.187062
  16 C :   -0.215305
  17 C :   -0.232772
  18 C :   -0.192038
  19 C :   -0.231742
  20 H :    0.096195
  21 H :    0.113952
  22 H :    0.098516
  23 H :    0.119025
  24 H :    0.107506
  25 H :    0.105397
  26 H :    0.115599
  27 H :    0.081082
  28 H :    0.104835
  29 H :    0.119556
  30 C :   -0.246214
  31 C :   -0.219215
  32 C :   -0.197216
  33 C :   -0.208726
  34 C :   -0.211194
  35 H :    0.123891
  36 H :    0.103114
  37 H :    0.110040
  38 H :    0.109804
  39 H :    0.115374
  40 H :    0.105261
  41 H :    0.110739
  42 H :    0.086248
  43 H :    0.112202
  44 H :    0.103324
  45 C :   -0.255918
  46 C :   -0.237837
  47 C :   -0.229978
  48 C :   -0.219934
  49 C :   -0.194858
  50 H :    0.107676
  51 H :    0.113048
  52 H :    0.112243
  53 H :    0.119656
  54 H :    0.121802
  55 H :    0.111032
  56 H :    0.109233
  57 H :    0.115515
  58 H :    0.120742
  59 H :    0.106404
  60 C :   -0.202644
  61 C :   -0.248399
  62 C :   -0.207144
  63 C :   -0.233034
  64 C :   -0.238153
  65 H :    0.119492
  66 H :    0.108959
  67 H :    0.110345
  68 H :    0.119627
  69 H :    0.108893
  70 H :    0.118037
  71 H :    0.117103
  72 H :    0.108946
  73 H :    0.116907
  74 H :    0.102796
  75 C :   -0.200336
  76 C :   -0.232296
  77 C :   -0.265355
  78 C :   -0.206336
  79 C :   -0.228057
  80 H :    0.116714
  81 H :    0.111193
  82 H :    0.117222
  83 H :    0.116393
  84 H :    0.124914
  85 H :    0.110200
  86 H :    0.100739
  87 H :    0.118029
  88 H :    0.110442
  89 H :    0.109833
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.272356
   1 C :   -0.281188
   2 C :   -0.270169
   3 C :   -0.267191
   4 C :   -0.269514
   5 H :    0.128366
   6 H :    0.127553
   7 H :    0.148980
   8 H :    0.133804
   9 H :    0.140187
  10 H :    0.142969
  11 H :    0.129819
  12 H :    0.139292
  13 H :    0.136611
  14 H :    0.140595
  15 C :   -0.275355
  16 C :   -0.258986
  17 C :   -0.275073
  18 C :   -0.267072
  19 C :   -0.255325
  20 H :    0.128497
  21 H :    0.133190
  22 H :    0.142116
  23 H :    0.128752
  24 H :    0.136313
  25 H :    0.140144
  26 H :    0.134412
  27 H :    0.126778
  28 H :    0.140283
  29 H :    0.128888
  30 C :   -0.274640
  31 C :   -0.261451
  32 C :   -0.269586
  33 C :   -0.274130
  34 C :   -0.267907
  35 H :    0.127645
  36 H :    0.134500
  37 H :    0.126694
  38 H :    0.133949
  39 H :    0.135714
  40 H :    0.136109
  41 H :    0.130680
  42 H :    0.137088
  43 H :    0.144201
  44 H :    0.143459
  45 C :   -0.287859
  46 C :   -0.274543
  47 C :   -0.255801
  48 C :   -0.258248
  49 C :   -0.266757
  50 H :    0.135751
  51 H :    0.131970
  52 H :    0.136286
  53 H :    0.141448
  54 H :    0.132211
  55 H :    0.128414
  56 H :    0.131105
  57 H :    0.132090
  58 H :    0.133967
  59 H :    0.137403
  60 C :   -0.276305
  61 C :   -0.271349
  62 C :   -0.257593
  63 C :   -0.268900
  64 C :   -0.270610
  65 H :    0.140300
  66 H :    0.146879
  67 H :    0.134697
  68 H :    0.119445
  69 H :    0.138211
  70 H :    0.140395
  71 H :    0.126547
  72 H :    0.136816
  73 H :    0.124602
  74 H :    0.136355
  75 C :   -0.269324
  76 C :   -0.249011
  77 C :   -0.253861
  78 C :   -0.271041
  79 C :   -0.283984
  80 H :    0.134678
  81 H :    0.137375
  82 H :    0.127664
  83 H :    0.123637
  84 H :    0.125473
  85 H :    0.126928
  86 H :    0.130453
  87 H :    0.137091
  88 H :    0.137303
  89 H :    0.132045

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763472  s :     2.763472
      pz      :     0.999821  p :     3.028275
      px      :     1.027586
      py      :     1.000867
      dz2     :     0.094561  d :     0.430229
      dxz     :     0.069121
      dyz     :     0.116614
      dx2y2   :     0.092525
      dxy     :     0.057409
      f0      :     0.009432  f :     0.050380
      f+1     :     0.009299
      f-1     :     0.009242
      f+2     :     0.004382
      f-2     :     0.005513
      f+3     :     0.007498
      f-3     :     0.005015
  1 C s       :     2.778079  s :     2.778079
      pz      :     1.007050  p :     3.016455
      px      :     1.006314
      py      :     1.003092
      dz2     :     0.108153  d :     0.436048
      dxz     :     0.085312
      dyz     :     0.090828
      dx2y2   :     0.069251
      dxy     :     0.082506
      f0      :     0.007760  f :     0.050604
      f+1     :     0.009454
      f-1     :     0.012158
      f+2     :     0.006305
      f-2     :     0.004139
      f+3     :     0.005895
      f-3     :     0.004893
  2 C s       :     2.776706  s :     2.776706
      pz      :     1.000139  p :     3.019039
      px      :     1.008847
      py      :     1.010054
      dz2     :     0.066709  d :     0.425412
      dxz     :     0.105112
      dyz     :     0.096454
      dx2y2   :     0.079745
      dxy     :     0.077392
      f0      :     0.008514  f :     0.049013
      f+1     :     0.003877
      f-1     :     0.010071
      f+2     :     0.006344
      f-2     :     0.006729
      f+3     :     0.004578
      f-3     :     0.008899
  3 C s       :     2.766455  s :     2.766455
      pz      :     1.004685  p :     3.027342
      px      :     1.022363
      py      :     1.000295
      dz2     :     0.114678  d :     0.424199
      dxz     :     0.074157
      dyz     :     0.091118
      dx2y2   :     0.081119
      dxy     :     0.063126
      f0      :     0.008270  f :     0.049195
      f+1     :     0.008572
      f-1     :     0.008274
      f+2     :     0.006981
      f-2     :     0.008932
      f+3     :     0.005476
      f-3     :     0.002690
  4 C s       :     2.773396  s :     2.773396
      pz      :     0.998646  p :     3.011972
      px      :     1.012347
      py      :     1.000979
      dz2     :     0.075539  d :     0.434620
      dxz     :     0.101747
      dyz     :     0.096632
      dx2y2   :     0.075010
      dxy     :     0.085692
      f0      :     0.009303  f :     0.049525
      f+1     :     0.005220
      f-1     :     0.007475
      f+2     :     0.009246
      f-2     :     0.005196
      f+3     :     0.004529
      f-3     :     0.008557
  5 H s       :     0.798279  s :     0.798279
      pz      :     0.018979  p :     0.073355
      px      :     0.037334
      py      :     0.017042
  6 H s       :     0.806149  s :     0.806149
      pz      :     0.021172  p :     0.066298
      px      :     0.018030
      py      :     0.027097
  7 H s       :     0.791159  s :     0.791159
      pz      :     0.013631  p :     0.059861
      px      :     0.019896
      py      :     0.026334
  8 H s       :     0.801037  s :     0.801037
      pz      :     0.016656  p :     0.065159
      px      :     0.033783
      py      :     0.014720
  9 H s       :     0.797712  s :     0.797712
      pz      :     0.019077  p :     0.062101
      px      :     0.027388
      py      :     0.015636
 10 H s       :     0.795344  s :     0.795344
      pz      :     0.020874  p :     0.061687
      px      :     0.025221
      py      :     0.015591
 11 H s       :     0.802835  s :     0.802835
      pz      :     0.014283  p :     0.067346
      px      :     0.036283
      py      :     0.016780
 12 H s       :     0.795450  s :     0.795450
      pz      :     0.015252  p :     0.065258
      px      :     0.019913
      py      :     0.030093
 13 H s       :     0.798479  s :     0.798479
      pz      :     0.023986  p :     0.064910
      px      :     0.026073
      py      :     0.014851
 14 H s       :     0.800507  s :     0.800507
      pz      :     0.015808  p :     0.058897
      px      :     0.024419
      py      :     0.018670
 15 C s       :     2.790177  s :     2.790177
      pz      :     1.009727  p :     3.030427
      px      :     1.018795
      py      :     1.001904
      dz2     :     0.087970  d :     0.410004
      dxz     :     0.074567
      dyz     :     0.098567
      dx2y2   :     0.060901
      dxy     :     0.087999
      f0      :     0.007835  f :     0.044747
      f+1     :     0.005496
      f-1     :     0.008358
      f+2     :     0.005656
      f-2     :     0.006364
      f+3     :     0.004997
      f-3     :     0.006040
 16 C s       :     2.798921  s :     2.798921
      pz      :     1.010981  p :     3.012420
      px      :     1.007577
      py      :     0.993862
      dz2     :     0.089199  d :     0.404671
      dxz     :     0.058891
      dyz     :     0.067575
      dx2y2   :     0.103427
      dxy     :     0.085578
      f0      :     0.005349  f :     0.042973
      f+1     :     0.002928
      f-1     :     0.004686
      f+2     :     0.009484
      f-2     :     0.006575
      f+3     :     0.007854
      f-3     :     0.006097
 17 C s       :     2.784916  s :     2.784916
      pz      :     1.011212  p :     3.029111
      px      :     1.007482
      py      :     1.010416
      dz2     :     0.074130  d :     0.413425
      dxz     :     0.102054
      dyz     :     0.082596
      dx2y2   :     0.075619
      dxy     :     0.079027
      f0      :     0.007638  f :     0.047621
      f+1     :     0.006362
      f-1     :     0.006708
      f+2     :     0.006864
      f-2     :     0.006769
      f+3     :     0.007376
      f-3     :     0.005904
 18 C s       :     2.779531  s :     2.779531
      pz      :     1.015109  p :     3.027299
      px      :     1.020851
      py      :     0.991340
      dz2     :     0.085866  d :     0.414581
      dxz     :     0.051597
      dyz     :     0.108471
      dx2y2   :     0.094500
      dxy     :     0.074147
      f0      :     0.005690  f :     0.045662
      f+1     :     0.005413
      f-1     :     0.007781
      f+2     :     0.006976
      f-2     :     0.006945
      f+3     :     0.005966
      f-3     :     0.006891
 19 C s       :     2.796085  s :     2.796085
      pz      :     1.014118  p :     3.019153
      px      :     1.010122
      py      :     0.994913
      dz2     :     0.076462  d :     0.396481
      dxz     :     0.101182
      dyz     :     0.067473
      dx2y2   :     0.065704
      dxy     :     0.085661
      f0      :     0.007496  f :     0.043605
      f+1     :     0.005561
      f-1     :     0.007229
      f+2     :     0.006841
      f-2     :     0.005473
      f+3     :     0.005380
      f-3     :     0.005627
 20 H s       :     0.806549  s :     0.806549
      pz      :     0.024771  p :     0.064954
      px      :     0.020097
      py      :     0.020086
 21 H s       :     0.799532  s :     0.799532
      pz      :     0.015760  p :     0.067278
      px      :     0.033374
      py      :     0.018145
 22 H s       :     0.796154  s :     0.796154
      pz      :     0.017707  p :     0.061730
      px      :     0.028880
      py      :     0.015144
 23 H s       :     0.807279  s :     0.807279
      pz      :     0.036489  p :     0.063969
      px      :     0.013516
      py      :     0.013964
 24 H s       :     0.797140  s :     0.797140
      pz      :     0.019151  p :     0.066547
      px      :     0.018915
      py      :     0.028481
 25 H s       :     0.801645  s :     0.801645
      pz      :     0.023103  p :     0.058211
      px      :     0.022488
      py      :     0.012619
 26 H s       :     0.802960  s :     0.802960
      pz      :     0.028530  p :     0.062628
      px      :     0.013761
      py      :     0.020337
 27 H s       :     0.801211  s :     0.801211
      pz      :     0.017764  p :     0.072010
      px      :     0.036075
      py      :     0.018171
 28 H s       :     0.800313  s :     0.800313
      pz      :     0.022325  p :     0.059404
      px      :     0.024117
      py      :     0.012963
 29 H s       :     0.805224  s :     0.805224
      pz      :     0.014872  p :     0.065888
      px      :     0.021405
      py      :     0.029611
 30 C s       :     2.776680  s :     2.776680
      pz      :     1.000333  p :     3.027934
      px      :     1.024338
      py      :     1.003264
      dz2     :     0.089357  d :     0.421763
      dxz     :     0.087022
      dyz     :     0.088377
      dx2y2   :     0.081833
      dxy     :     0.075173
      f0      :     0.006478  f :     0.048263
      f+1     :     0.006026
      f-1     :     0.009875
      f+2     :     0.007772
      f-2     :     0.005513
      f+3     :     0.006225
      f-3     :     0.006374
 31 C s       :     2.772242  s :     2.772242
      pz      :     0.987613  p :     3.020463
      px      :     1.027996
      py      :     1.004854
      dz2     :     0.095685  d :     0.421965
      dxz     :     0.077259
      dyz     :     0.117421
      dx2y2   :     0.058376
      dxy     :     0.073224
      f0      :     0.006868  f :     0.046781
      f+1     :     0.007228
      f-1     :     0.010222
      f+2     :     0.004734
      f-2     :     0.008117
      f+3     :     0.005298
      f-3     :     0.004315
 32 C s       :     2.763448  s :     2.763448
      pz      :     0.999943  p :     3.030896
      px      :     1.018680
      py      :     1.012274
      dz2     :     0.091399  d :     0.424904
      dxz     :     0.093474
      dyz     :     0.082871
      dx2y2   :     0.079540
      dxy     :     0.077620
      f0      :     0.009729  f :     0.050338
      f+1     :     0.006100
      f-1     :     0.010347
      f+2     :     0.006645
      f-2     :     0.004433
      f+3     :     0.006417
      f-3     :     0.006667
 33 C s       :     2.778848  s :     2.778848
      pz      :     0.998868  p :     3.022957
      px      :     1.013734
      py      :     1.010354
      dz2     :     0.085629  d :     0.424673
      dxz     :     0.050831
      dyz     :     0.114374
      dx2y2   :     0.101594
      dxy     :     0.072245
      f0      :     0.006355  f :     0.047652
      f+1     :     0.005889
      f-1     :     0.008009
      f+2     :     0.003926
      f-2     :     0.009685
      f+3     :     0.006055
      f-3     :     0.007732
 34 C s       :     2.795760  s :     2.795760
      pz      :     1.003667  p :     3.013758
      px      :     1.007852
      py      :     1.002239
      dz2     :     0.106244  d :     0.412561
      dxz     :     0.071319
      dyz     :     0.096978
      dx2y2   :     0.038987
      dxy     :     0.099033
      f0      :     0.009095  f :     0.045827
      f+1     :     0.005593
      f-1     :     0.007376
      f+2     :     0.009191
      f-2     :     0.006199
      f+3     :     0.002696
      f-3     :     0.005677
 35 H s       :     0.807229  s :     0.807229
      pz      :     0.030699  p :     0.065126
      px      :     0.020547
      py      :     0.013881
 36 H s       :     0.799969  s :     0.799969
      pz      :     0.014979  p :     0.065531
      px      :     0.033225
      py      :     0.017327
 37 H s       :     0.803856  s :     0.803856
      pz      :     0.015834  p :     0.069449
      px      :     0.035380
      py      :     0.018236
 38 H s       :     0.797973  s :     0.797973
      pz      :     0.023287  p :     0.068079
      px      :     0.022171
      py      :     0.022621
 39 H s       :     0.798097  s :     0.798097
      pz      :     0.020146  p :     0.066189
      px      :     0.031439
      py      :     0.014604
 40 H s       :     0.796131  s :     0.796131
      pz      :     0.016183  p :     0.067760
      px      :     0.022975
      py      :     0.028601
 41 H s       :     0.801126  s :     0.801126
      pz      :     0.029767  p :     0.068194
      px      :     0.018450
      py      :     0.019977
 42 H s       :     0.803449  s :     0.803449
      pz      :     0.012783  p :     0.059463
      px      :     0.033967
      py      :     0.012713
 43 H s       :     0.791984  s :     0.791984
      pz      :     0.015561  p :     0.063815
      px      :     0.026661
      py      :     0.021593
 44 H s       :     0.803145  s :     0.803145
      pz      :     0.011536  p :     0.053397
      px      :     0.025799
      py      :     0.016062
 45 C s       :     2.776721  s :     2.776721
      pz      :     0.999845  p :     3.023831
      px      :     1.003083
      py      :     1.020903
      dz2     :     0.076065  d :     0.439519
      dxz     :     0.109357
      dyz     :     0.096890
      dx2y2   :     0.086778
      dxy     :     0.070430
      f0      :     0.008426  f :     0.047787
      f+1     :     0.007397
      f-1     :     0.005168
      f+2     :     0.006940
      f-2     :     0.007255
      f+3     :     0.004520
      f-3     :     0.008082
 46 C s       :     2.793664  s :     2.793664
      pz      :     1.015974  p :     3.029586
      px      :     1.002682
      py      :     1.010930
      dz2     :     0.088863  d :     0.406604
      dxz     :     0.078535
      dyz     :     0.087436
      dx2y2   :     0.072984
      dxy     :     0.078785
      f0      :     0.007729  f :     0.044689
      f+1     :     0.007612
      f-1     :     0.005346
      f+2     :     0.007957
      f-2     :     0.005970
      f+3     :     0.003970
      f-3     :     0.006106
 47 C s       :     2.800079  s :     2.800079
      pz      :     1.005754  p :     3.022509
      px      :     0.991095
      py      :     1.025659
      dz2     :     0.110661  d :     0.391535
      dxz     :     0.072958
      dyz     :     0.035566
      dx2y2   :     0.093575
      dxy     :     0.078776
      f0      :     0.004912  f :     0.041677
      f+1     :     0.006434
      f-1     :     0.004468
      f+2     :     0.007430
      f-2     :     0.006265
      f+3     :     0.006554
      f-3     :     0.005613
 48 C s       :     2.785492  s :     2.785492
      pz      :     1.006240  p :     3.029080
      px      :     0.999231
      py      :     1.023609
      dz2     :     0.081632  d :     0.399630
      dxz     :     0.108882
      dyz     :     0.066568
      dx2y2   :     0.069323
      dxy     :     0.073224
      f0      :     0.007329  f :     0.044046
      f+1     :     0.008180
      f-1     :     0.005087
      f+2     :     0.005423
      f-2     :     0.007703
      f+3     :     0.005179
      f-3     :     0.005145
 49 C s       :     2.782694  s :     2.782694
      pz      :     1.005180  p :     3.026681
      px      :     1.002351
      py      :     1.019150
      dz2     :     0.088998  d :     0.410620
      dxz     :     0.080522
      dyz     :     0.077593
      dx2y2   :     0.068166
      dxy     :     0.095341
      f0      :     0.005992  f :     0.046763
      f+1     :     0.007455
      f-1     :     0.006702
      f+2     :     0.008690
      f-2     :     0.004865
      f+3     :     0.007733
      f-3     :     0.005327
 50 H s       :     0.800619  s :     0.800619
      pz      :     0.024836  p :     0.063630
      px      :     0.016140
      py      :     0.022654
 51 H s       :     0.803547  s :     0.803547
      pz      :     0.017726  p :     0.064483
      px      :     0.014324
      py      :     0.032433
 52 H s       :     0.803550  s :     0.803550
      pz      :     0.016112  p :     0.060165
      px      :     0.013450
      py      :     0.030603
 53 H s       :     0.797870  s :     0.797870
      pz      :     0.012572  p :     0.060682
      px      :     0.028475
      py      :     0.019635
 54 H s       :     0.806040  s :     0.806040
      pz      :     0.035458  p :     0.061749
      px      :     0.012719
      py      :     0.013572
 55 H s       :     0.804556  s :     0.804556
      pz      :     0.015260  p :     0.067029
      px      :     0.016864
      py      :     0.034905
 56 H s       :     0.801064  s :     0.801064
      pz      :     0.025866  p :     0.067831
      px      :     0.023154
      py      :     0.018811
 57 H s       :     0.802598  s :     0.802598
      pz      :     0.015125  p :     0.065312
      px      :     0.017005
      py      :     0.033181
 58 H s       :     0.803627  s :     0.803627
      pz      :     0.012976  p :     0.062407
      px      :     0.018635
      py      :     0.030796
 59 H s       :     0.796910  s :     0.796910
      pz      :     0.028429  p :     0.065687
      px      :     0.016182
      py      :     0.021076
 60 C s       :     2.800025  s :     2.800025
      pz      :     1.000215  p :     3.016755
      px      :     1.013212
      py      :     1.003328
      dz2     :     0.116584  d :     0.415430
      dxz     :     0.069446
      dyz     :     0.097003
      dx2y2   :     0.037234
      dxy     :     0.095163
      f0      :     0.007896  f :     0.044094
      f+1     :     0.007679
      f-1     :     0.008214
      f+2     :     0.007018
      f-2     :     0.006509
      f+3     :     0.003089
      f-3     :     0.003688
 61 C s       :     2.792670  s :     2.792670
      pz      :     0.998066  p :     3.029560
      px      :     1.030253
      py      :     1.001241
      dz2     :     0.068728  d :     0.405827
      dxz     :     0.086692
      dyz     :     0.108984
      dx2y2   :     0.070341
      dxy     :     0.071081
      f0      :     0.009324  f :     0.043292
      f+1     :     0.004432
      f-1     :     0.006413
      f+2     :     0.005586
      f-2     :     0.007407
      f+3     :     0.004545
      f-3     :     0.005585
 62 C s       :     2.806848  s :     2.806848
      pz      :     1.002892  p :     3.023078
      px      :     1.023825
      py      :     0.996362
      dz2     :     0.080140  d :     0.385416
      dxz     :     0.085113
      dyz     :     0.094556
      dx2y2   :     0.062409
      dxy     :     0.063197
      f0      :     0.008563  f :     0.042251
      f+1     :     0.006467
      f-1     :     0.006950
      f+2     :     0.004296
      f-2     :     0.005678
      f+3     :     0.004835
      f-3     :     0.005461
 63 C s       :     2.793236  s :     2.793236
      pz      :     1.000910  p :     3.027546
      px      :     1.023526
      py      :     1.003111
      dz2     :     0.102256  d :     0.404761
      dxz     :     0.080335
      dyz     :     0.085847
      dx2y2   :     0.091830
      dxy     :     0.044493
      f0      :     0.006589  f :     0.043357
      f+1     :     0.008430
      f-1     :     0.008637
      f+2     :     0.005531
      f-2     :     0.005614
      f+3     :     0.005714
      f-3     :     0.002842
 64 C s       :     2.792868  s :     2.792868
      pz      :     1.001510  p :     3.036669
      px      :     1.024334
      py      :     1.010825
      dz2     :     0.076060  d :     0.398127
      dxz     :     0.079907
      dyz     :     0.094156
      dx2y2   :     0.059422
      dxy     :     0.088581
      f0      :     0.005906  f :     0.042946
      f+1     :     0.005795
      f-1     :     0.008449
      f+2     :     0.005098
      f-2     :     0.006528
      f+3     :     0.003771
      f-3     :     0.007400
 65 H s       :     0.802129  s :     0.802129
      pz      :     0.012814  p :     0.057571
      px      :     0.029554
      py      :     0.015203
 66 H s       :     0.795380  s :     0.795380
      pz      :     0.012071  p :     0.057740
      px      :     0.022243
      py      :     0.023427
 67 H s       :     0.802918  s :     0.802918
      pz      :     0.020305  p :     0.062385
      px      :     0.017358
      py      :     0.024722
 68 H s       :     0.810862  s :     0.810862
      pz      :     0.021583  p :     0.069693
      px      :     0.030725
      py      :     0.017385
 69 H s       :     0.796456  s :     0.796456
      pz      :     0.017670  p :     0.065332
      px      :     0.029032
      py      :     0.018630
 70 H s       :     0.803398  s :     0.803398
      pz      :     0.015880  p :     0.056206
      px      :     0.014461
      py      :     0.025865
 71 H s       :     0.806436  s :     0.806436
      pz      :     0.015659  p :     0.067017
      px      :     0.036426
      py      :     0.014933
 72 H s       :     0.802951  s :     0.802951
      pz      :     0.014169  p :     0.060233
      px      :     0.015573
      py      :     0.030491
 73 H s       :     0.809120  s :     0.809120
      pz      :     0.029956  p :     0.066279
      px      :     0.019490
      py      :     0.016832
 74 H s       :     0.798280  s :     0.798280
      pz      :     0.016224  p :     0.065365
      px      :     0.027714
      py      :     0.021426
 75 C s       :     2.783833  s :     2.783833
      pz      :     0.999427  p :     3.025512
      px      :     1.020258
      py      :     1.005826
      dz2     :     0.117728  d :     0.413969
      dxz     :     0.074516
      dyz     :     0.088083
      dx2y2   :     0.101611
      dxy     :     0.032030
      f0      :     0.007357  f :     0.046010
      f+1     :     0.008390
      f-1     :     0.008856
      f+2     :     0.006267
      f-2     :     0.008027
      f+3     :     0.004659
      f-3     :     0.002452
 76 C s       :     2.797651  s :     2.797651
      pz      :     0.996147  p :     3.033186
      px      :     1.039229
      py      :     0.997810
      dz2     :     0.062790  d :     0.377967
      dxz     :     0.101593
      dyz     :     0.089698
      dx2y2   :     0.058400
      dxy     :     0.065486
      f0      :     0.007252  f :     0.040207
      f+1     :     0.004681
      f-1     :     0.007423
      f+2     :     0.005879
      f-2     :     0.005760
      f+3     :     0.003109
      f-3     :     0.006103
 77 C s       :     2.798025  s :     2.798025
      pz      :     0.994758  p :     3.033225
      px      :     1.037208
      py      :     1.001259
      dz2     :     0.091837  d :     0.382262
      dxz     :     0.065576
      dyz     :     0.100862
      dx2y2   :     0.075514
      dxy     :     0.048474
      f0      :     0.006577  f :     0.040349
      f+1     :     0.007878
      f-1     :     0.008086
      f+2     :     0.004339
      f-2     :     0.005514
      f+3     :     0.005295
      f-3     :     0.002659
 78 C s       :     2.777009  s :     2.777009
      pz      :     0.997508  p :     3.033500
      px      :     1.016906
      py      :     1.019086
      dz2     :     0.088841  d :     0.413025
      dxz     :     0.087666
      dyz     :     0.087970
      dx2y2   :     0.063089
      dxy     :     0.085458
      f0      :     0.009103  f :     0.047507
      f+1     :     0.005896
      f-1     :     0.009200
      f+2     :     0.005956
      f-2     :     0.005061
      f+3     :     0.005446
      f-3     :     0.006846
 79 C s       :     2.774191  s :     2.774191
      pz      :     0.993946  p :     3.021154
      px      :     1.017461
      py      :     1.009747
      dz2     :     0.068816  d :     0.440088
      dxz     :     0.110534
      dyz     :     0.101228
      dx2y2   :     0.075581
      dxy     :     0.083928
      f0      :     0.009551  f :     0.048552
      f+1     :     0.004278
      f-1     :     0.007412
      f+2     :     0.007921
      f-2     :     0.006583
      f+3     :     0.005209
      f-3     :     0.007598
 80 H s       :     0.802996  s :     0.802996
      pz      :     0.013173  p :     0.062327
      px      :     0.014796
      py      :     0.034359
 81 H s       :     0.799133  s :     0.799133
      pz      :     0.013925  p :     0.063492
      px      :     0.035736
      py      :     0.013831
 82 H s       :     0.807429  s :     0.807429
      pz      :     0.025213  p :     0.064907
      px      :     0.024606
      py      :     0.015089
 83 H s       :     0.808006  s :     0.808006
      pz      :     0.021452  p :     0.068357
      px      :     0.026330
      py      :     0.020575
 84 H s       :     0.806948  s :     0.806948
      pz      :     0.018074  p :     0.067579
      px      :     0.018731
      py      :     0.030774
 85 H s       :     0.806464  s :     0.806464
      pz      :     0.014999  p :     0.066608
      px      :     0.036313
      py      :     0.015296
 86 H s       :     0.803106  s :     0.803106
      pz      :     0.016399  p :     0.066441
      px      :     0.026726
      py      :     0.023317
 87 H s       :     0.800033  s :     0.800033
      pz      :     0.018118  p :     0.062876
      px      :     0.030786
      py      :     0.013971
 88 H s       :     0.801033  s :     0.801033
      pz      :     0.021226  p :     0.061664
      px      :     0.027343
      py      :     0.013095
 89 H s       :     0.803692  s :     0.803692
      pz      :     0.019203  p :     0.064263
      px      :     0.025064
      py      :     0.019996


                      *****************************
                      * 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      6.2147     6.0000    -0.2147     3.9690     3.6554     0.3136
  1 C      6.1815     6.0000    -0.1815     3.9142     3.5942     0.3200
  2 C      6.2378     6.0000    -0.2378     4.0246     3.7086     0.3160
  3 C      6.2013     6.0000    -0.2013     4.0012     3.6919     0.3093
  4 C      6.2284     6.0000    -0.2284     3.9896     3.6757     0.3140
  5 H      0.9082     1.0000     0.0918     0.9836     0.9329     0.0507
  6 H      0.8763     1.0000     0.1237     0.9745     0.9255     0.0490
  7 H      0.9164     1.0000     0.0836     0.9947     0.9380     0.0567
  8 H      0.9055     1.0000     0.0945     0.9953     0.9435     0.0518
  9 H      0.8895     1.0000     0.1105     0.9810     0.9292     0.0517
 10 H      0.8864     1.0000     0.1136     0.9765     0.9243     0.0522
 11 H      0.8779     1.0000     0.1221     0.9762     0.9275     0.0488
 12 H      0.8966     1.0000     0.1034     0.9795     0.9281     0.0515
 13 H      0.8985     1.0000     0.1015     0.9826     0.9307     0.0519
 14 H      0.8852     1.0000     0.1148     0.9732     0.9208     0.0525
 15 C      6.1871     6.0000    -0.1871     3.9688     3.6455     0.3233
 16 C      6.2153     6.0000    -0.2153     3.9972     3.6706     0.3266
 17 C      6.2328     6.0000    -0.2328     4.0083     3.6866     0.3216
 18 C      6.1920     6.0000    -0.1920     3.9651     3.6467     0.3185
 19 C      6.2317     6.0000    -0.2317     4.0268     3.7006     0.3262
 20 H      0.9038     1.0000     0.0962     0.9825     0.9299     0.0526
 21 H      0.8860     1.0000     0.1140     0.9826     0.9334     0.0492
 22 H      0.9015     1.0000     0.0985     0.9790     0.9249     0.0541
 23 H      0.8810     1.0000     0.1190     0.9780     0.9271     0.0509
 24 H      0.8925     1.0000     0.1075     0.9778     0.9271     0.0507
 25 H      0.8946     1.0000     0.1054     0.9835     0.9304     0.0530
 26 H      0.8844     1.0000     0.1156     0.9758     0.9246     0.0513
 27 H      0.9189     1.0000     0.0811     1.0025     0.9482     0.0542
 28 H      0.8952     1.0000     0.1048     0.9791     0.9253     0.0538
 29 H      0.8804     1.0000     0.1196     0.9832     0.9325     0.0507
 30 C      6.2462     6.0000    -0.2462     4.0002     3.6805     0.3196
 31 C      6.2192     6.0000    -0.2192     3.9640     3.6451     0.3189
 32 C      6.1972     6.0000    -0.1972     4.0106     3.7012     0.3094
 33 C      6.2087     6.0000    -0.2087     3.9676     3.6465     0.3211
 34 C      6.2112     6.0000    -0.2112     3.9877     3.6595     0.3282
 35 H      0.8761     1.0000     0.1239     0.9768     0.9269     0.0500
 36 H      0.8969     1.0000     0.1031     0.9755     0.9235     0.0520
 37 H      0.8900     1.0000     0.1100     0.9783     0.9288     0.0494
 38 H      0.8902     1.0000     0.1098     0.9793     0.9273     0.0520
 39 H      0.8846     1.0000     0.1154     0.9774     0.9287     0.0487
 40 H      0.8947     1.0000     0.1053     0.9841     0.9333     0.0508
 41 H      0.8893     1.0000     0.1107     0.9805     0.9304     0.0501
 42 H      0.9138     1.0000     0.0862     0.9902     0.9331     0.0572
 43 H      0.8878     1.0000     0.1122     0.9757     0.9241     0.0516
 44 H      0.8967     1.0000     0.1033     0.9829     0.9263     0.0566
 45 C      6.2559     6.0000    -0.2559     3.9721     3.6533     0.3188
 46 C      6.2378     6.0000    -0.2378     3.9850     3.6636     0.3214
 47 C      6.2300     6.0000    -0.2300     3.9859     3.6612     0.3246
 48 C      6.2199     6.0000    -0.2199     4.0011     3.6853     0.3158
 49 C      6.1949     6.0000    -0.1949     3.9766     3.6610     0.3156
 50 H      0.8923     1.0000     0.1077     0.9725     0.9200     0.0525
 51 H      0.8870     1.0000     0.1130     0.9777     0.9259     0.0518
 52 H      0.8878     1.0000     0.1122     0.9783     0.9255     0.0528
 53 H      0.8803     1.0000     0.1197     0.9760     0.9229     0.0531
 54 H      0.8782     1.0000     0.1218     0.9737     0.9215     0.0522
 55 H      0.8890     1.0000     0.1110     0.9752     0.9237     0.0514
 56 H      0.8908     1.0000     0.1092     0.9810     0.9305     0.0506
 57 H      0.8845     1.0000     0.1155     0.9756     0.9253     0.0503
 58 H      0.8793     1.0000     0.1207     0.9755     0.9244     0.0511
 59 H      0.8936     1.0000     0.1064     0.9788     0.9274     0.0514
 60 C      6.2026     6.0000    -0.2026     3.9804     3.6564     0.3240
 61 C      6.2484     6.0000    -0.2484     3.9821     3.6589     0.3233
 62 C      6.2071     6.0000    -0.2071     3.9945     3.6700     0.3245
 63 C      6.2330     6.0000    -0.2330     4.0218     3.6998     0.3219
 64 C      6.2382     6.0000    -0.2382     3.9826     3.6566     0.3260
 65 H      0.8805     1.0000     0.1195     0.9774     0.9231     0.0543
 66 H      0.8910     1.0000     0.1090     0.9771     0.9224     0.0547
 67 H      0.8897     1.0000     0.1103     0.9698     0.9168     0.0530
 68 H      0.8804     1.0000     0.1196     0.9746     0.9248     0.0497
 69 H      0.8911     1.0000     0.1089     0.9796     0.9273     0.0523
 70 H      0.8820     1.0000     0.1180     0.9773     0.9237     0.0536
 71 H      0.8829     1.0000     0.1171     0.9757     0.9252     0.0505
 72 H      0.8911     1.0000     0.1089     0.9742     0.9207     0.0535
 73 H      0.8831     1.0000     0.1169     0.9747     0.9229     0.0518
 74 H      0.8972     1.0000     0.1028     0.9786     0.9261     0.0525
 75 C      6.2003     6.0000    -0.2003     3.9897     3.6735     0.3162
 76 C      6.2323     6.0000    -0.2323     3.9877     3.6633     0.3244
 77 C      6.2654     6.0000    -0.2654     3.9860     3.6546     0.3314
 78 C      6.2063     6.0000    -0.2063     3.9822     3.6675     0.3146
 79 C      6.2281     6.0000    -0.2281     3.9756     3.6587     0.3169
 80 H      0.8833     1.0000     0.1167     0.9747     0.9239     0.0509
 81 H      0.8888     1.0000     0.1112     0.9756     0.9234     0.0521
 82 H      0.8828     1.0000     0.1172     0.9776     0.9257     0.0519
 83 H      0.8836     1.0000     0.1164     0.9735     0.9233     0.0503
 84 H      0.8751     1.0000     0.1249     0.9745     0.9230     0.0514
 85 H      0.8898     1.0000     0.1102     0.9746     0.9230     0.0516
 86 H      0.8993     1.0000     0.1007     0.9809     0.9288     0.0521
 87 H      0.8820     1.0000     0.1180     0.9791     0.9291     0.0501
 88 H      0.8896     1.0000     0.1104     0.9732     0.9207     0.0525
 89 H      0.8902     1.0000     0.1098     0.9743     0.9227     0.0515

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8857 B(  0-C ,  4-C ) :   0.9170 B(  0-C ,  5-H ) :   0.9555 
B(  0-C ,  6-H ) :   0.9321 B(  1-C ,  2-C ) :   0.9102 B(  1-C ,  7-H ) :   0.9273 
B(  1-C ,  8-H ) :   0.9447 B(  2-C ,  3-C ) :   0.9334 B(  2-C ,  9-H ) :   0.9345 
B(  2-C , 10-H ) :   0.9357 B(  3-C ,  4-C ) :   0.9228 B(  3-C , 11-H ) :   0.9347 
B(  3-C , 12-H ) :   0.9385 B(  4-C , 13-H ) :   0.9380 B(  4-C , 14-H ) :   0.9356 
B( 15-C , 16-C ) :   0.9009 B( 15-C , 19-C ) :   0.9249 B( 15-C , 20-H ) :   0.9225 
B( 15-C , 21-H ) :   0.9441 B( 16-C , 17-C ) :   0.9307 B( 16-C , 22-H ) :   0.9373 
B( 16-C , 23-H ) :   0.9282 B( 17-C , 18-C ) :   0.9146 B( 17-C , 24-H ) :   0.9337 
B( 17-C , 25-H ) :   0.9243 B( 18-C , 19-C ) :   0.9135 B( 18-C , 26-H ) :   0.9306 
B( 18-C , 27-H ) :   0.9466 B( 19-C , 28-H ) :   0.9330 B( 19-C , 29-H ) :   0.9269 
B( 30-C , 31-C ) :   0.8976 B( 30-C , 34-C ) :   0.9311 B( 30-C , 35-H ) :   0.9350 
B( 30-C , 36-H ) :   0.9435 B( 31-C , 32-C ) :   0.9255 B( 31-C , 37-H ) :   0.9471 
B( 31-C , 38-H ) :   0.9407 B( 32-C , 33-C ) :   0.9318 B( 32-C , 39-H ) :   0.9358 
B( 32-C , 40-H ) :   0.9350 B( 33-C , 34-C ) :   0.9074 B( 33-C , 41-H ) :   0.9425 
B( 33-C , 42-H ) :   0.9211 B( 34-C , 43-H ) :   0.9408 B( 34-C , 44-H ) :   0.9194 
B( 45-C , 46-C ) :   0.9212 B( 45-C , 49-C ) :   0.9003 B( 45-C , 50-H ) :   0.9439 
B( 45-C , 51-H ) :   0.9362 B( 46-C , 47-C ) :   0.9087 B( 46-C , 52-H ) :   0.9280 
B( 46-C , 53-H ) :   0.9363 B( 47-C , 48-C ) :   0.9159 B( 47-C , 54-H ) :   0.9304 
B( 47-C , 55-H ) :   0.9460 B( 48-C , 49-C ) :   0.9277 B( 48-C , 56-H ) :   0.9382 
B( 48-C , 57-H ) :   0.9376 B( 49-C , 58-H ) :   0.9306 B( 49-C , 59-H ) :   0.9445 
B( 60-C , 61-C ) :   0.9132 B( 60-C , 64-C ) :   0.9230 B( 60-C , 65-H ) :   0.9198 
B( 60-C , 66-H ) :   0.9356 B( 61-C , 62-C ) :   0.9026 B( 61-C , 67-H ) :   0.9500 
B( 61-C , 68-H ) :   0.9327 B( 62-C , 63-C ) :   0.9414 B( 62-C , 69-H ) :   0.9388 
B( 62-C , 70-H ) :   0.9261 B( 63-C , 64-C ) :   0.9076 B( 63-C , 71-H ) :   0.9371 
B( 63-C , 72-H ) :   0.9374 B( 64-C , 73-H ) :   0.9249 B( 64-C , 74-H ) :   0.9345 
B( 75-C , 76-C ) :   0.9249 B( 75-C , 79-C ) :   0.9133 B( 75-C , 80-H ) :   0.9293 
B( 75-C , 81-H ) :   0.9387 B( 76-C , 77-C ) :   0.8969 B( 76-C , 82-H ) :   0.9355 
B( 76-C , 83-H ) :   0.9378 B( 77-C , 78-C ) :   0.9159 B( 77-C , 84-H ) :   0.9399 
B( 77-C , 85-H ) :   0.9363 B( 78-C , 79-C ) :   0.9164 B( 78-C , 86-H ) :   0.9403 
B( 78-C , 87-H ) :   0.9335 B( 79-C , 88-H ) :   0.9455 B( 79-C , 89-H ) :   0.9341 



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

Total time                : 1774.480 sec
Integral trafo            :   20.600 sec (  1.2%)
FC preparation            :   39.641 sec (  2.2%)
I/O of integrals          :    0.563 sec (  0.0%)
K(i,j) Operators          :   99.723 sec (  5.6%)
T(i,j) pair energies      :    8.149 sec (  0.5%)
V-calculation             :    0.145 sec (  0.0%)
V**(-1/2)                 :    1.049 sec (  0.1%)
Gamma(ia|P)               :   91.784 sec (  5.2%)
Gamma-Trafo               :    6.657 sec (  0.4%)
D(virtual)                :    2.750 sec (  0.2%)
D(internal)               :  237.811 sec ( 13.4%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  564.158 sec ( 31.8%)
L(virtual)                :   89.593 sec (  5.0%)
L(internal)               :    3.215 sec (  0.2%)
G(D)                      :   23.024 sec (  1.3%)
G(Z)                      :   24.008 sec (  1.4%)
Z-Vector Solution         :   59.168 sec (  3.3%)
3-Index Derivative        :  127.567 sec (  7.2%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   24.858 sec (  1.4%)
Separable Gradient (COSX) :  182.758 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.269828664 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00996902   0.01669058   0.00959366
  1:  -0.03098646  -0.05067372  -0.01637346
  2:   0.00093953  -0.01078472   0.02553357
  3:   0.02699383   0.01776611   0.00891815
  4:  -0.00296328   0.00206970  -0.04295148
  5:   0.03091363  -0.00162446  -0.01977248
  6:  -0.00993810   0.00235132  -0.00025291
  7:   0.02345880   0.01955783   0.01814645
  8:  -0.00913225  -0.00472416   0.01200348
  9:   0.01172071   0.00973810   0.00124522
 10:  -0.02058484   0.00819386  -0.00290154
 11:  -0.01033081  -0.00777562   0.00148588
 12:  -0.00171800   0.00398817   0.00324625
 13:   0.00293951   0.00612876  -0.00599459
 14:  -0.01952919  -0.00960263   0.00951906
 15:   0.01808145  -0.02000933  -0.01612266
 16:  -0.01911928   0.00838407   0.01190061
 17:  -0.01587082   0.01254807  -0.01396866
 18:   0.00403725   0.01473914   0.01900793
 19:  -0.01759580  -0.03672122   0.00184868
 20:  -0.00544384   0.00302340   0.01157606
 21:  -0.00252417   0.00703337  -0.01287522
 22:   0.01335228  -0.01325245  -0.01579253
 23:  -0.00763434   0.00777497   0.00915565
 24:   0.00484520  -0.01121645  -0.01059072
 25:  -0.01856767   0.00412246   0.02238030
 26:   0.00424824   0.01479562  -0.00468913
 27:   0.02490228   0.00222191   0.00379250
 28:   0.01890449   0.01134872  -0.01019758
 29:  -0.00143499  -0.00623613   0.00526045
 30:   0.02411288   0.00344712   0.00993596
 31:  -0.00491656  -0.00041021  -0.02789482
 32:  -0.00843988   0.00474511  -0.03275295
 33:  -0.03381267  -0.01864830  -0.00675518
 34:  -0.02753805  -0.02400360   0.00864449
 35:  -0.00561812   0.00433608   0.00755866
 36:  -0.00357456  -0.01080874  -0.00290920
 37:   0.01357669   0.00833194  -0.00657797
 38:  -0.00487452   0.02274033   0.01602482
 39:   0.00380392   0.00589804   0.00377792
 40:   0.00267921   0.00783824   0.01155501
 41:  -0.00473735  -0.00725242   0.01204186
 42:   0.02575192  -0.00618160  -0.00455673
 43:  -0.01715463  -0.00567805  -0.00215198
 44:   0.04126620   0.01604666   0.01034402
 45:   0.01419828  -0.00079511  -0.03351210
 46:   0.00924045   0.00232934   0.02918880
 47:  -0.01504346   0.00282402   0.00152907
 48:   0.00564254  -0.01023844   0.01083002
 49:   0.01352843   0.00072817  -0.01154352
 50:   0.00078513   0.00042764   0.00726222
 51:   0.00621803  -0.00024402   0.00828556
 52:  -0.00697657   0.02153930   0.00056600
 53:  -0.01276904  -0.01964266  -0.01030002
 54:   0.00430504  -0.01051567  -0.01991956
 55:   0.00597643   0.00149925  -0.00584525
 56:  -0.01279136  -0.00180558   0.00000539
 57:   0.00126586  -0.00162149   0.00373502
 58:  -0.00020676   0.01524907   0.01617307
 59:  -0.01226480  -0.00022080   0.00321701
 60:   0.00337578  -0.02724642  -0.01886293
 61:  -0.01596016  -0.00493610   0.00374060
 62:   0.02229490  -0.01458323   0.01860386
 63:   0.00819553   0.02046328  -0.00441316
 64:  -0.00150136   0.02524010   0.01945237
 65:  -0.02720467   0.01129493   0.01487060
 66:   0.02091783   0.01676942  -0.01428872
 67:  -0.00013095   0.01523470  -0.00226509
 68:   0.01915282   0.00516226  -0.00850622
 69:  -0.00342417   0.02200594  -0.00594457
 70:  -0.01910253  -0.02876275  -0.01756044
 71:  -0.00332248  -0.00529424  -0.00167408
 72:  -0.00821253  -0.01597610   0.00753450
 73:  -0.00047474  -0.00500659   0.00827175
 74:   0.00281716  -0.01292593   0.00212650
 75:  -0.01036194   0.00077790   0.01640392
 76:   0.01048120   0.02642746  -0.01201822
 77:  -0.00138211  -0.01224353   0.01612926
 78:  -0.01118688   0.00373199   0.01679798
 79:  -0.00019833  -0.03089868  -0.02721131
 80:  -0.00506767   0.01184719  -0.00505896
 81:   0.00690501  -0.00766544   0.00964435
 82:  -0.00418616   0.00319748  -0.01473819
 83:   0.01212035  -0.00479621  -0.00572867
 84:  -0.00645930  -0.00287221  -0.00698395
 85:   0.00126237  -0.01006648   0.00541196
 86:   0.00688364   0.01202108  -0.00192411
 87:  -0.01235572   0.00219128   0.00097455
 88:   0.01263641   0.01011549   0.00238251
 89:   0.00027738  -0.00298049   0.00676419

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.228672
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.269828663804
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.145034, 39.494786 27.425694)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16735      -0.26346      -0.24584
Nuclear contribution   :     -0.23297       0.13657       0.24100
                        -----------------------------------------
Total Dipole Moment    :     -0.06561      -0.12689      -0.00484
                        -----------------------------------------
Magnitude (a.u.)       :      0.14294
Magnitude (Debye)      :      0.36332



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003523     0.002298     0.002021 
Rotational constants in MHz :   105.627017    68.891855    60.586938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.027611    -0.138768     0.020303 
x,y,z [Debye]:    -0.070181    -0.352720     0.051606 

 

                         *** 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  = (37.145034, 39.494786 27.425694)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16842      -0.26323      -0.24539
Nuclear contribution   :     -0.23297       0.13657       0.24100
                        -----------------------------------------
Total Dipole Moment    :     -0.06455      -0.12666      -0.00439
                        -----------------------------------------
Magnitude (a.u.)       :      0.14223
Magnitude (Debye)      :      0.36151



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003523     0.002298     0.002021 
Rotational constants in MHz :   105.627017    68.891855    60.586938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.028204    -0.137848     0.020748 
x,y,z [Debye]:    -0.071690    -0.350381     0.052738 

 

                           *** 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  = (37.145034, 39.494786 27.425694)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.18259      -0.24326      -0.24293
Nuclear contribution   :     -0.23297       0.13657       0.24100
                        -----------------------------------------
Total Dipole Moment    :     -0.05038      -0.10669      -0.00193
                        -----------------------------------------
Magnitude (a.u.)       :      0.11800
Magnitude (Debye)      :      0.29994



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003523     0.002298     0.002021 
Rotational constants in MHz :   105.627017    68.891855    60.586938 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.026496    -0.113337     0.019434 
x,y,z [Debye]:    -0.067348    -0.288080     0.049396 

 

Timings for individual modules:

Sum of individual times         ...     2035.219 sec (=  33.920 min)
GTO integral calculation        ...        5.605 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      251.527 sec (=   4.192 min)  12.4 %
MP2 module                      ...     1778.087 sec (=  29.635 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 1 seconds 761 msec
