
                                 *****************
                                 * 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  19.12  18.31  12.26  #1
| 14>   C  18.94  19.47  13.36  #2
| 15>   C  17.87  20.41  12.82  #3
| 16>   C  17.51  19.95  11.41  #4
| 17>   C  18.08  18.55  11.17  #5
| 18>   H  19.09  17.31  12.62  #6
| 19>   H  20.08  18.5  11.83  #7
| 20>   H  19.92  19.85  13.55  #8
| 21>   H  18.56  18.97  14.27  #9
| 22>   H  18.21  21.48  12.74  #10
| 23>   H  16.97  20.4  13.44  #11
| 24>   H  17.9  20.66  10.63  #12
| 25>   H  16.4  19.95  11.34  #13
| 26>   H  18.61  18.59  10.27  #14
| 27>   H  17.26  17.87  11.07  #15
| 28>   C  15.84  20.91  16.28  #16
| 29>   C  15.12  19.52  16.13  #17
| 30>   C  14.03  19.41  17.22  #18
| 31>   C  14.62  20.35  18.28  #19
| 32>   C  15.34  21.56  17.59  #20
| 33>   H  15.68  21.56  15.47  #21
| 34>   H  16.92  20.8  16.25  #22
| 35>   H  15.92  18.71  16.22  #23
| 36>   H  14.65  19.37  15.15  #24
| 37>   H  14  18.38  17.53  #25
| 38>   H  13.15  19.79  16.64  #26
| 39>   H  15.35  19.76  18.84  #27
| 40>   H  13.82  20.54  19.04  #28
| 41>   H  16.13  21.78  18.26  #29
| 42>   H  14.64  22.46  17.5  #30
| 43>   C  21.92  22.59  18.38  #31
| 44>   C  21.75  22.74  16.87  #32
| 45>   C  20.4  22.12  16.44  #33
| 46>   C  19.67  21.7  17.75  #34
| 47>   C  20.61  22.16  18.98  #35
| 48>   H  22.05  23.58  18.73  #36
| 49>   H  22.82  21.95  18.64  #37
| 50>   H  22.57  22.33  16.27  #38
| 51>   H  21.69  23.81  16.54  #39
| 52>   H  20.59  21.23  15.83  #40
| 53>   H  19.86  22.89  15.83  #41
| 54>   H  19.49  20.59  17.73  #42
| 55>   H  18.64  22.08  17.9  #43
| 56>   H  20.78  21.32  19.63  #44
| 57>   H  20.1  23.01  19.46  #45
| 58>   C  14.58  16.64  12.97  #46
| 59>   C  13.34  15.79  13.08  #47
| 60>   C  13.79  14.55  13.99  #48
| 61>   C  15.28  14.63  14.25  #49
| 62>   C  15.72  15.96  13.72  #50
| 63>   H  14.43  17.63  13.43  #51
| 64>   H  14.85  16.8  11.93  #52
| 65>   H  13.25  15.32  12.07  #53
| 66>   H  12.49  16.33  13.42  #54
| 67>   H  13.58  13.71  13.28  #55
| 68>   H  13.24  14.42  14.91  #56
| 69>   H  15.79  13.81  13.83  #57
| 70>   H  15.49  14.68  15.29  #58
| 71>   H  16.53  15.76  12.99  #59
| 72>   H  16.04  16.63  14.49  #60
| 73>   C  11.4  25.36  20.11  #61
| 74>   C  11.63  24.16  21.05  #62
| 75>   C  12.27  23.04  20.21  #63
| 76>   C  12.79  23.66  18.92  #64
| 77>   C  12.06  25.05  18.73  #65
| 78>   H  11.71  26.33  20.49  #66
| 79>   H  10.33  25.39  19.93  #67
| 80>   H  10.74  23.87  21.62  #68
| 81>   H  12.43  24.53  21.78  #69
| 82>   H  11.42  22.37  20  #70
| 83>   H  13  22.45  20.76  #71
| 84>   H  12.62  23.03  18.08  #72
| 85>   H  13.81  23.76  19.03  #73
| 86>   H  11.33  25.05  17.93  #74
| 87>   H  12.72  25.86  18.42  #75
| 88>   C  13.36  25.37  13.63  #76
| 89>   C  14.71  24.83  14.11  #77
| 90>   C  15.76  25.4  13.03  #78
| 91>   C  14.96  26.02  11.82  #79
| 92>   C  13.46  25.88  12.16  #80
| 93>   H  12.92  26.18  14.25  #81
| 94>   H  12.6  24.63  13.69  #82
| 95>   H  14.56  23.75  14.09  #83
| 96>   H  14.96  25.25  15.11  #84
| 97>   H  16.46  24.54  12.77  #85
| 98>   H  16.45  26.11  13.47  #86
| 99>   H  15.18  25.47  10.9  #87
|100>   H  15.29  27.01  11.58  #88
|101>   H  13.04  25.11  11.49  #89
|102>   H  12.95  26.88  12.1  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.120000   18.310000   12.260000
  C     18.940000   19.470000   13.360000
  C     17.870000   20.410000   12.820000
  C     17.510000   19.950000   11.410000
  C     18.080000   18.550000   11.170000
  H     19.090000   17.310000   12.620000
  H     20.080000   18.500000   11.830000
  H     19.920000   19.850000   13.550000
  H     18.560000   18.970000   14.270000
  H     18.210000   21.480000   12.740000
  H     16.970000   20.400000   13.440000
  H     17.900000   20.660000   10.630000
  H     16.400000   19.950000   11.340000
  H     18.610000   18.590000   10.270000
  H     17.260000   17.870000   11.070000
  C     15.840000   20.910000   16.280000
  C     15.120000   19.520000   16.130000
  C     14.030000   19.410000   17.220000
  C     14.620000   20.350000   18.280000
  C     15.340000   21.560000   17.590000
  H     15.680000   21.560000   15.470000
  H     16.920000   20.800000   16.250000
  H     15.920000   18.710000   16.220000
  H     14.650000   19.370000   15.150000
  H     14.000000   18.380000   17.530000
  H     13.150000   19.790000   16.640000
  H     15.350000   19.760000   18.840000
  H     13.820000   20.540000   19.040000
  H     16.130000   21.780000   18.260000
  H     14.640000   22.460000   17.500000
  C     21.920000   22.590000   18.380000
  C     21.750000   22.740000   16.870000
  C     20.400000   22.120000   16.440000
  C     19.670000   21.700000   17.750000
  C     20.610000   22.160000   18.980000
  H     22.050000   23.580000   18.730000
  H     22.820000   21.950000   18.640000
  H     22.570000   22.330000   16.270000
  H     21.690000   23.810000   16.540000
  H     20.590000   21.230000   15.830000
  H     19.860000   22.890000   15.830000
  H     19.490000   20.590000   17.730000
  H     18.640000   22.080000   17.900000
  H     20.780000   21.320000   19.630000
  H     20.100000   23.010000   19.460000
  C     14.580000   16.640000   12.970000
  C     13.340000   15.790000   13.080000
  C     13.790000   14.550000   13.990000
  C     15.280000   14.630000   14.250000
  C     15.720000   15.960000   13.720000
  H     14.430000   17.630000   13.430000
  H     14.850000   16.800000   11.930000
  H     13.250000   15.320000   12.070000
  H     12.490000   16.330000   13.420000
  H     13.580000   13.710000   13.280000
  H     13.240000   14.420000   14.910000
  H     15.790000   13.810000   13.830000
  H     15.490000   14.680000   15.290000
  H     16.530000   15.760000   12.990000
  H     16.040000   16.630000   14.490000
  C     11.400000   25.360000   20.110000
  C     11.630000   24.160000   21.050000
  C     12.270000   23.040000   20.210000
  C     12.790000   23.660000   18.920000
  C     12.060000   25.050000   18.730000
  H     11.710000   26.330000   20.490000
  H     10.330000   25.390000   19.930000
  H     10.740000   23.870000   21.620000
  H     12.430000   24.530000   21.780000
  H     11.420000   22.370000   20.000000
  H     13.000000   22.450000   20.760000
  H     12.620000   23.030000   18.080000
  H     13.810000   23.760000   19.030000
  H     11.330000   25.050000   17.930000
  H     12.720000   25.860000   18.420000
  C     13.360000   25.370000   13.630000
  C     14.710000   24.830000   14.110000
  C     15.760000   25.400000   13.030000
  C     14.960000   26.020000   11.820000
  C     13.460000   25.880000   12.160000
  H     12.920000   26.180000   14.250000
  H     12.600000   24.630000   13.690000
  H     14.560000   23.750000   14.090000
  H     14.960000   25.250000   15.110000
  H     16.460000   24.540000   12.770000
  H     16.450000   26.110000   13.470000
  H     15.180000   25.470000   10.900000
  H     15.290000   27.010000   11.580000
  H     13.040000   25.110000   11.490000
  H     12.950000   26.880000   12.100000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.131564   34.600886   23.168042
   1 C     6.0000    0    12.011   35.791413   36.792968   25.246741
   2 C     6.0000    0    12.011   33.769406   38.569310   24.226289
   3 C     6.0000    0    12.011   33.089105   37.700036   21.561775
   4 C     6.0000    0    12.011   34.166249   35.054420   21.108241
   5 H     1.0000    0     1.008   36.074872   32.711159   23.848344
   6 H     1.0000    0     1.008   37.945701   34.959933   22.355460
   7 H     1.0000    0     1.008   37.643345   37.511064   25.605789
   8 H     1.0000    0     1.008   35.073317   35.848105   26.966392
   9 H     1.0000    0     1.008   34.411913   40.591317   24.075111
  10 H     1.0000    0     1.008   32.068652   38.550413   25.397919
  11 H     1.0000    0     1.008   33.826098   39.041742   20.087789
  12 H     1.0000    0     1.008   30.991509   37.700036   21.429494
  13 H     1.0000    0     1.008   35.167803   35.130009   19.407487
  14 H     1.0000    0     1.008   32.616673   33.769406   20.919268
  15 C     6.0000    0    12.011   29.933262   39.514173   30.764741
  16 C     6.0000    0    12.011   28.572659   36.887454   30.481283
  17 C     6.0000    0    12.011   26.512858   36.679584   32.541084
  18 C     6.0000    0    12.011   27.627796   38.455927   34.544194
  19 C     6.0000    0    12.011   28.988399   40.742495   33.240283
  20 H     1.0000    0     1.008   29.630906   40.742495   29.234063
  21 H     1.0000    0     1.008   31.974166   39.306304   30.708050
  22 H     1.0000    0     1.008   30.084440   35.356776   30.651358
  23 H     1.0000    0     1.008   27.684488   36.603995   28.629351
  24 H     1.0000    0     1.008   26.456166   34.733166   33.126899
  25 H     1.0000    0     1.008   24.849899   37.397680   31.445043
  26 H     1.0000    0     1.008   29.007296   37.340988   35.602440
  27 H     1.0000    0     1.008   26.116015   38.814975   35.980386
  28 H     1.0000    0     1.008   30.481283   41.158235   34.506399
  29 H     1.0000    0     1.008   27.665591   42.443249   33.070207
  30 C     6.0000    0    12.011   41.422797   42.688913   34.733166
  31 C     6.0000    0    12.011   41.101543   42.972372   31.879680
  32 C     6.0000    0    12.011   38.550413   41.800742   31.067098
  33 C     6.0000    0    12.011   37.170913   41.007057   33.542639
  34 C     6.0000    0    12.011   38.947256   41.876331   35.867002
  35 H     1.0000    0     1.008   41.668461   44.559742   35.394570
  36 H     1.0000    0     1.008   43.123550   41.479489   35.224495
  37 H     1.0000    0     1.008   42.651119   42.197585   30.745844
  38 H     1.0000    0     1.008   40.988160   44.994379   31.256070
  39 H     1.0000    0     1.008   38.909461   40.118886   29.914365
  40 H     1.0000    0     1.008   37.529961   43.255831   29.914365
  41 H     1.0000    0     1.008   36.830762   38.909461   33.504844
  42 H     1.0000    0     1.008   35.224495   41.725153   33.826098
  43 H     1.0000    0     1.008   39.268509   40.288961   37.095324
  44 H     1.0000    0     1.008   37.983495   43.482598   36.774071
  45 C     6.0000    0    12.011   27.552207   31.445043   24.509748
  46 C     6.0000    0    12.011   25.208947   29.838776   24.717618
  47 C     6.0000    0    12.011   26.059323   27.495515   26.437269
  48 C     6.0000    0    12.011   28.875015   27.646693   26.928597
  49 C     6.0000    0    12.011   29.706495   30.160029   25.927043
  50 H     1.0000    0     1.008   27.268748   33.315872   25.379022
  51 H     1.0000    0     1.008   28.062433   31.747399   22.544433
  52 H     1.0000    0     1.008   25.038871   28.950604   22.808994
  53 H     1.0000    0     1.008   23.602679   30.859228   25.360125
  54 H     1.0000    0     1.008   25.662481   25.908145   25.095563
  55 H     1.0000    0     1.008   25.019974   27.249851   28.175817
  56 H     1.0000    0     1.008   29.838776   26.097118   26.134912
  57 H     1.0000    0     1.008   29.271858   27.741180   28.893913
  58 H     1.0000    0     1.008   31.237173   29.782084   24.547542
  59 H     1.0000    0     1.008   30.311207   31.426146   27.382132
  60 C     6.0000    0    12.011   21.542878   47.923455   38.002393
  61 C     6.0000    0    12.011   21.977515   45.655783   39.778735
  62 C     6.0000    0    12.011   23.186940   43.539290   38.191365
  63 C     6.0000    0    12.011   24.169597   44.710920   35.753618
  64 C     6.0000    0    12.011   22.790097   47.337640   35.394570
  65 H     1.0000    0     1.008   22.128693   49.756489   38.720488
  66 H     1.0000    0     1.008   19.520871   47.980147   37.662242
  67 H     1.0000    0     1.008   20.295659   45.107763   40.855879
  68 H     1.0000    0     1.008   23.489296   46.354982   41.158235
  69 H     1.0000    0     1.008   21.580672   42.273174   37.794523
  70 H     1.0000    0     1.008   24.566440   42.424352   39.230715
  71 H     1.0000    0     1.008   23.848344   43.520393   34.166249
  72 H     1.0000    0     1.008   26.097118   44.899893   35.961488
  73 H     1.0000    0     1.008   21.410597   47.337640   33.882790
  74 H     1.0000    0     1.008   24.037316   48.868318   34.808755
  75 C     6.0000    0    12.011   25.246741   47.942352   25.756967
  76 C     6.0000    0    12.011   27.797871   46.921900   26.664036
  77 C     6.0000    0    12.011   29.782084   47.999044   24.623132
  78 C     6.0000    0    12.011   28.270303   49.170674   22.336563
  79 C     6.0000    0    12.011   25.435714   48.906112   22.979070
  80 H     1.0000    0     1.008   24.415262   49.473030   26.928597
  81 H     1.0000    0     1.008   23.810549   46.543955   25.870351
  82 H     1.0000    0     1.008   27.514413   44.880996   26.626241
  83 H     1.0000    0     1.008   28.270303   47.715585   28.553762
  84 H     1.0000    0     1.008   31.104892   46.373879   24.131803
  85 H     1.0000    0     1.008   31.085995   49.340749   25.454611
  86 H     1.0000    0     1.008   28.686043   48.131325   20.598015
  87 H     1.0000    0     1.008   28.893913   51.041503   21.883029
  88 H     1.0000    0     1.008   24.642029   47.451023   21.712953
  89 H     1.0000    0     1.008   24.471953   50.795838   22.865686

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.608726204175     0.00000000     0.00000000
 C      2   1   0     1.523187447427   106.33061664     0.00000000
 C      3   2   1     1.526204442400   107.89195735   354.49498791
 C      1   2   3     1.525549081479   107.38769038   355.76978029
 H      1   2   3     1.063249735481   116.32752624   229.73371639
 H      1   2   3     1.068924693325   104.32265117   109.41128216
 H      2   1   3     1.068129205668   105.99184049   232.19417461
 H      2   1   3     1.105667219375   105.97049569   116.16198759
 H      3   2   1     1.125566524022   113.55704884   236.09542956
 H      3   2   1     1.092931836850   111.82109663   114.46225783
 H      4   3   2     1.124544352171   111.63567617   251.63988972
 H      4   3   2     1.112205017072   107.07106472   134.11123307
 H      5   1   2     1.045227248018   105.99565283   125.71866365
 H      5   1   2     1.069953270008   119.29185149   249.59233016
 C     11   3   2     3.098806221757   144.95310084    59.38450696
 C     16  11   3     1.572577502065    86.21956267   227.78832829
 C     17  16  11     1.545412566275   108.57610273   195.16682513
 C     18  17  16     1.534698667491    99.92767341   333.85950528
 C     16  11   3     1.545509624687   164.58292157    72.53156160
 H     16  11   3     1.050809211989    56.69279595   105.96553776
 H     16  11   3     1.086001841619    66.13215160   343.07934980
 H     17  16  11     1.142015761713   107.37827495    72.88410557
 H     17  16  11     1.097178198836   113.71378937   316.10915428
 H     18  17  16     1.076057619275   106.91713852   215.46231794
 H     18  17  16     1.120357085933    99.48101939    93.47862395
 H     19  18  17     1.092977584400   106.26128823   277.26348327
 H     19  18  17     1.119687456391   107.34177642   167.85544973
 H     20  16  11     1.058961755683   112.47676148   276.20362530
 H     20  16  11     1.143721994193   117.53281124    45.56124210
 C     22  16  11     5.721975183448   145.79440333   142.64365982
 C     31  22  16     1.526925014531    64.23514594   238.28609797
 C     32  31  22     1.546544535408   109.43641790   355.85422186
 C     33  32  31     1.557369577204   106.46371295     5.32038373
 C     31  22  16     1.503662196107    45.39595142    48.02104199
 H     31  22  16     1.058064270260   121.54751796   329.88852120
 H     31  22  16     1.134548368295   127.01439611   139.59383365
 H     32  31  22     1.095673308975   114.92652551   230.79240103
 H     32  31  22     1.121338485918   112.99964542   112.11139642
 H     33  32  31     1.095582037093   109.21358579   247.41520292
 H     33  32  31     1.120981712607   107.24312220   128.49606207
 H     34  33  32     1.124677731619   109.03995407   240.39404703
 H     34  33  32     1.108061370142   117.20014571   126.44966212
 H     35  31  22     1.075639344762   109.07219914   121.16290509
 H     35  31  22     1.101362792181   110.89311896   247.97381834
 C     24  17  16     3.494309660004   132.27071958   136.16850646
 C     46  24  17     1.507381836165   114.29937135    97.45514480
 C     47  46  24     1.602560451278   104.28609194   260.67664481
 C     48  47  46     1.514628667364   109.44131279   353.89097344
 C     49  48  47     1.497798384296   105.97075391     8.29556700
 H     46  24  17     1.101907437129    16.33389024   180.57247047
 H     46  24  17     1.086324076876   118.50391445   231.19487149
 H     47  46  24     1.117631424039   103.73498753   154.07477416
 H     47  46  24     1.062873463776   113.24839257    27.48220763
 H     48  47  46     1.119732110819    99.65647305   239.16813024
 H     48  47  46     1.079722186491   115.71951410   120.41651603
 H     49  48  47     1.053043208990   111.52091798   243.60822616
 H     49  48  47     1.062167595062   111.41109581   121.10847756
 H     50  49  48     1.108602724153   106.70534563   235.83518231
 H     50  49  48     1.069672847183   112.91410862   112.84603048
 C     30  20  16     5.071459356043   143.17669110   165.00444366
 C     61  30  20     1.541590088188    76.90139342   347.73138609
 C     62  61  30     1.539350512392   107.19673336   344.24772835
 C     63  62  61     1.522793485670   107.93908202    16.01277246
 C     61  30  20     1.560801076371    32.99109147   183.04308816
 H     61  30  20     1.086922260330   120.53264169   100.43649376
 H     61  30  20     1.085449215763   124.07220044   247.54076531
 H     62  61  30     1.095947079014   113.70032471   215.47735267
 H     62  61  30     1.144464940485   103.97919016    97.37391786
 H     63  62  61     1.102497165529   103.03565277   259.14971359
 H     63  62  61     1.087887861868   113.43430057   144.43249404
 H     64  63  62     1.063672882046   111.91721405   219.56090618
 H     64  63  62     1.030776406404   106.67872860   102.30309924
 H     65  61  30     1.083005078474   111.59776311   135.19432693
 H     65  61  30     1.089862376633   111.09727122   247.59495705
 C     74  65  61     4.765847248916   112.29473323   163.50422166
 C     76  74  65     1.531176018621    93.95799110    22.61805963
 C     77  76  74     1.610527863776   103.87360704   203.23599535
 C     78  77  76     1.577498019016   108.83455452   349.54855752
 C     79  78  77     1.544409272181   106.74181428     1.73546402
 H     76  74  65     1.110900535602    51.44231988   262.76078661
 H     76  74  65     1.062449998823    66.27098428   134.44575135
 H     77  76  74     1.090550319793   102.84056991    82.68315508
 H     77  76  74     1.113058848399   110.27926077   319.68450457
 H     78  77  76     1.138946881992   106.65086015   224.10322899
 H     78  77  76     1.083420509313   112.01263862   114.12221347
 H     79  78  77     1.094212045264   110.20618237   242.83609674
 H     79  78  77     1.070794097854   112.27184426   129.41345641
 H     80  79  78     1.103720979233   107.40901725   250.95115628
 H     80  79  78     1.124144118874   110.37995312   125.42508513

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.040051950354     0.00000000     0.00000000
 C      2   1   0     2.878407126264   106.33061664     0.00000000
 C      3   2   1     2.884108420509   107.89195735   354.49498791
 C      1   2   3     2.882869967850   107.38769038   355.76978029
 H      1   2   3     2.009250812023   116.32752624   229.73371639
 H      1   2   3     2.019974928170   104.32265117   109.41128216
 H      2   1   3     2.018471674355   105.99184049   232.19417461
 H      2   1   3     2.089408239873   105.97049569   116.16198759
 H      3   2   1     2.127012475912   113.55704884   236.09542956
 H      3   2   1     2.065341854690   111.82109663   114.46225783
 H      4   3   2     2.125080851051   111.63567617   251.63988972
 H      4   3   2     2.101762887039   107.07106472   134.11123307
 H      5   1   2     1.975193246467   105.99565283   125.71866365
 H      5   1   2     2.021918656408   119.29185149   249.59233016
 C     11   3   2     5.855895101212   144.95310084    59.38450696
 C     16  11   3     2.971740803268    86.21956267   227.78832829
 C     17  16  11     2.920406514180   108.57610273   195.16682513
 C     18  17  16     2.900160179653    99.92767341   333.85950528
 C     16  11   3     2.920589927998   164.58292157    72.53156160
 H     16  11   3     1.985741629660    56.69279595   105.96553776
 H     16  11   3     2.052246061594    66.13215160   343.07934980
 H     17  16  11     2.158097030258   107.37827495    72.88410557
 H     17  16  11     2.073366315908   113.71378937   316.10915428
 H     18  17  16     2.033454204749   106.91713852   215.46231794
 H     18  17  16     2.117168064611    99.48101939    93.47862395
 H     19  18  17     2.065428305030   106.26128823   277.26348327
 H     19  18  17     2.115902648166   107.34177642   167.85544973
 H     20  16  11     2.001147704538   112.47676148   276.20362530
 H     20  16  11     2.161321342366   117.53281124    45.56124210
 C     22  16  11    10.812966041811   145.79440333   142.64365982
 C     31  22  16     2.885470104497    64.23514594   238.28609797
 C     32  31  22     2.922545625833   109.43641790   355.85422186
 C     33  32  31     2.943001990216   106.46371295     5.32038373
 C     31  22  16     2.841509748572    45.39595142    48.02104199
 H     31  22  16     1.999451702878   121.54751796   329.88852120
 H     31  22  16     2.143985701764   127.01439611   139.59383365
 H     32  31  22     2.070522486210   114.92652551   230.79240103
 H     32  31  22     2.119022641810   112.99964542   112.11139642
 H     33  32  31     2.070350007349   109.21358579   247.41520292
 H     33  32  31     2.118348437962   107.24312220   128.49606207
 H     34  33  32     2.125332901680   109.03995407   240.39404703
 H     34  33  32     2.093932529145   117.20014571   126.44966212
 H     35  31  22     2.032663780471   109.07219914   121.16290509
 H     35  31  22     2.081274051312   110.89311896   247.97381834
 C     24  17  16     6.603288284524   132.27071958   136.16850646
 C     46  24  17     2.848538849599   114.29937135    97.45514480
 C     47  46  24     3.028400365968   104.28609194   260.67664481
 C     48  47  46     2.862233375904   109.44131279   353.89097344
 C     49  48  47     2.830428750149   105.97075391     8.29556700
 H     46  24  17     2.082303281105    16.33389024   180.57247047
 H     46  24  17     2.052854997980   118.50391445   231.19487149
 H     47  46  24     2.112017310099   103.73498753   154.07477416
 H     47  46  24     2.008539761550   113.24839257    27.48220763
 H     48  47  46     2.115987032806    99.65647305   239.16813024
 H     48  47  46     2.040379233186   115.71951410   120.41651603
 H     49  48  47     1.989963272177   111.52091798   243.60822616
 H     49  48  47     2.007205862993   111.41109581   121.10847756
 H     50  49  48     2.094955539969   106.70534563   235.83518231
 H     50  49  48     2.021388734067   112.91410862   112.84603048
 C     30  20  16     9.583669282235   143.17669110   165.00444366
 C     61  30  20     2.913183077443    76.90139342   347.73138609
 C     62  61  30     2.908950892531   107.19673336   344.24772835
 C     63  62  61     2.877662646436   107.93908202    16.01277246
 C     61  30  20     2.949486583870    32.99109147   183.04308816
 H     61  30  20     2.053985400886   120.53264169   100.43649376
 H     61  30  20     2.051201750071   124.07220044   247.54076531
 H     62  61  30     2.071039836608   113.70032471   215.47735267
 H     62  61  30     2.162725307392   103.97919016    97.37391786
 H     63  62  61     2.083417706275   103.03565277   259.14971359
 H     63  62  61     2.055810123348   113.43430057   144.43249404
 H     64  63  62     2.010050443146   111.91721405   219.56090618
 H     64  63  62     1.947885113412   106.67872860   102.30309924
 H     65  61  30     2.046582999961   111.59776311   135.19432693
 H     65  61  30     2.059541415501   111.09727122   247.59495705
 C     74  65  61     9.006146096553   112.29473323   163.50422166
 C     76  74  65     2.893503338022    93.95799110    22.61805963
 C     77  76  74     3.043456593587   103.87360704   203.23599535
 C     78  77  76     2.981039232744   108.83455452   349.54855752
 C     79  78  77     2.918510563112   106.74181428     1.73546402
 H     76  74  65     2.099297774314    51.44231988   262.76078661
 H     76  74  65     2.007739528761    66.27098428   134.44575135
 H     77  76  74     2.060841439668   102.84056991    82.68315508
 H     77  76  74     2.103376394412   110.27926077   319.68450457
 H     78  77  76     2.152297688049   106.65086015   224.10322899
 H     78  77  76     2.047368050475   112.01263862   114.12221347
 H     79  78  77     2.067761097986   110.20618237   242.83609674
 H     79  78  77     2.023507590764   112.27184426   129.41345641
 H     80  79  78     2.085730379015   107.40901725   250.95115628
 H     80  79  78     2.124324519731   110.37995312   125.42508513

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     76490
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    138660
          la=0 lb=0:  27066 shell pairs
          la=1 lb=0:  24300 shell pairs
          la=1 lb=1:   5523 shell pairs
          la=2 lb=0:   8709 shell pairs
          la=2 lb=1:   3857 shell pairs
          la=2 lb=2:    682 shell pairs
          la=3 lb=0:   3977 shell pairs
          la=3 lb=1:   1710 shell pairs
          la=3 lb=2:    544 shell pairs
          la=3 lb=3:    122 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2840.613229467784 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 112.0 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            ....   2840.6132294678 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                        ... 7.002e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.496 sec

Time for model grid setup =    0.935 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 (   1.1 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 (   2.8 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                  ...    46977
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
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                  ...    95766
Total number of batches                      ...     1545
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1064
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                  ...   206483
Total number of batches                      ...     3270
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2294
UseSFitting                                  ... on

Time for X-Grid setup             =    4.465 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4466053839   0.000000000000 0.03283761  0.00041422  0.2207717 0.7000
  1  -1170.0825775540  -0.635972170148 0.02444382  0.00033224  0.1629095 0.7000
                               ***Turning on DIIS***
  2  -1170.4587028394  -0.376125285377 0.01764052  0.00022084  0.1208782 0.7000
  3  -1174.7903006780  -4.331597838605 0.04441839  0.00047488  0.0890788 0.0000
  4  -1171.0113635823   3.778937095690 0.00491961  0.00008963  0.0075487 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  -1171.25656064  -0.2451970598  0.001034  0.001034  0.002583  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22858466   0.0279759808  0.000393  0.000490  0.002171  0.000033
  7  -1171.22871676  -0.0001320958  0.000142  0.000310  0.000910  0.000014
  8  -1171.22873727  -0.0000205085  0.000044  0.000043  0.000241  0.000003
  9  -1171.22873846  -0.0000011955  0.000011  0.000012  0.000038  0.000001
 10  -1171.22873848  -0.0000000145  0.000003  0.000006  0.000010  0.000000
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.457585780 Eh
New exchange energy                            =   -177.457755371 Eh
Exchange energy change after final integration =     -0.000169591 Eh
Total energy after final integration           =  -1171.228908072 Eh
Final COS-X integration done in                =    40.221 sec

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

Total Energy       :        -1171.22890807 Eh          -31870.75887 eV

Components:
Nuclear Repulsion  :         2840.61322947 Eh           77297.01568 eV
Electronic Energy  :        -4011.84213754 Eh         -109167.77454 eV
One Electron Energy:        -7234.33482261 Eh         -196856.25850 eV
Two Electron Energy:         3222.49268507 Eh           87688.48396 eV
Max COSX asymmetry :            0.00000535 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.49543422 Eh          -63715.32999 eV
Kinetic Energy     :         1170.26652615 Eh           31844.57112 eV
Virial Ratio       :            2.00082236


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

  Last Energy change         ...   -5.4420e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5695e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1153e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.5857e-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     -11.221810      -305.3610 
   1   2.0000     -11.219743      -305.3047 
   2   2.0000     -11.218872      -305.2810 
   3   2.0000     -11.217010      -305.2304 
   4   2.0000     -11.216078      -305.2050 
   5   2.0000     -11.215963      -305.2019 
   6   2.0000     -11.215280      -305.1833 
   7   2.0000     -11.214437      -305.1604 
   8   2.0000     -11.213584      -305.1371 
   9   2.0000     -11.213548      -305.1362 
  10   2.0000     -11.212474      -305.1069 
  11   2.0000     -11.212041      -305.0951 
  12   2.0000     -11.211823      -305.0892 
  13   2.0000     -11.210349      -305.0491 
  14   2.0000     -11.210081      -305.0418 
  15   2.0000     -11.209869      -305.0360 
  16   2.0000     -11.209655      -305.0302 
  17   2.0000     -11.208803      -305.0070 
  18   2.0000     -11.208786      -305.0066 
  19   2.0000     -11.207775      -304.9791 
  20   2.0000     -11.207321      -304.9667 
  21   2.0000     -11.207145      -304.9619 
  22   2.0000     -11.206428      -304.9424 
  23   2.0000     -11.205345      -304.9129 
  24   2.0000     -11.202766      -304.8428 
  25   2.0000     -11.201880      -304.8187 
  26   2.0000     -11.201068      -304.7966 
  27   2.0000     -11.199242      -304.7469 
  28   2.0000     -11.194434      -304.6160 
  29   2.0000     -11.194294      -304.6122 
  30   2.0000      -1.114102       -30.3163 
  31   2.0000      -1.104876       -30.0652 
  32   2.0000      -1.103817       -30.0364 
  33   2.0000      -1.102583       -30.0028 
  34   2.0000      -1.101423       -29.9712 
  35   2.0000      -1.093454       -29.7544 
  36   2.0000      -0.973925       -26.5018 
  37   2.0000      -0.965323       -26.2678 
  38   2.0000      -0.964759       -26.2524 
  39   2.0000      -0.963670       -26.2228 
  40   2.0000      -0.962405       -26.1884 
  41   2.0000      -0.961120       -26.1534 
  42   2.0000      -0.953812       -25.9545 
  43   2.0000      -0.953675       -25.9508 
  44   2.0000      -0.951600       -25.8943 
  45   2.0000      -0.947246       -25.7759 
  46   2.0000      -0.945231       -25.7210 
  47   2.0000      -0.945002       -25.7148 
  48   2.0000      -0.785223       -21.3670 
  49   2.0000      -0.775283       -21.0965 
  50   2.0000      -0.774804       -21.0835 
  51   2.0000      -0.774332       -21.0707 
  52   2.0000      -0.771420       -20.9914 
  53   2.0000      -0.768863       -20.9218 
  54   2.0000      -0.761702       -20.7270 
  55   2.0000      -0.761123       -20.7112 
  56   2.0000      -0.759915       -20.6783 
  57   2.0000      -0.759043       -20.6546 
  58   2.0000      -0.757261       -20.6061 
  59   2.0000      -0.756059       -20.5734 
  60   2.0000      -0.669349       -18.2139 
  61   2.0000      -0.656248       -17.8574 
  62   2.0000      -0.653673       -17.7874 
  63   2.0000      -0.652024       -17.7425 
  64   2.0000      -0.648824       -17.6554 
  65   2.0000      -0.646778       -17.5997 
  66   2.0000      -0.641712       -17.4619 
  67   2.0000      -0.633674       -17.2431 
  68   2.0000      -0.631333       -17.1795 
  69   2.0000      -0.629909       -17.1407 
  70   2.0000      -0.628535       -17.1033 
  71   2.0000      -0.627314       -17.0701 
  72   2.0000      -0.587710       -15.9924 
  73   2.0000      -0.579332       -15.7644 
  74   2.0000      -0.578687       -15.7469 
  75   2.0000      -0.577930       -15.7263 
  76   2.0000      -0.576205       -15.6793 
  77   2.0000      -0.575882       -15.6706 
  78   2.0000      -0.575232       -15.6529 
  79   2.0000      -0.570481       -15.5236 
  80   2.0000      -0.562576       -15.3085 
  81   2.0000      -0.559014       -15.2116 
  82   2.0000      -0.558120       -15.1872 
  83   2.0000      -0.557210       -15.1625 
  84   2.0000      -0.485237       -13.2040 
  85   2.0000      -0.483692       -13.1619 
  86   2.0000      -0.482942       -13.1415 
  87   2.0000      -0.482255       -13.1228 
  88   2.0000      -0.481646       -13.1063 
  89   2.0000      -0.478649       -13.0247 
  90   2.0000      -0.475048       -12.9267 
  91   2.0000      -0.474872       -12.9219 
  92   2.0000      -0.472707       -12.8630 
  93   2.0000      -0.471491       -12.8299 
  94   2.0000      -0.470635       -12.8066 
  95   2.0000      -0.467989       -12.7346 
  96   2.0000      -0.466729       -12.7003 
  97   2.0000      -0.465648       -12.6709 
  98   2.0000      -0.464515       -12.6401 
  99   2.0000      -0.463904       -12.6235 
 100   2.0000      -0.463004       -12.5990 
 101   2.0000      -0.460699       -12.5363 
 102   2.0000      -0.458890       -12.4870 
 103   2.0000      -0.458677       -12.4812 
 104   2.0000      -0.454108       -12.3569 
 105   2.0000      -0.451969       -12.2987 
 106   2.0000      -0.451029       -12.2731 
 107   2.0000      -0.448479       -12.2037 
 108   2.0000      -0.444354       -12.0915 
 109   2.0000      -0.443439       -12.0666 
 110   2.0000      -0.443335       -12.0638 
 111   2.0000      -0.442711       -12.0468 
 112   2.0000      -0.440185       -11.9780 
 113   2.0000      -0.439446       -11.9579 
 114   2.0000      -0.438455       -11.9310 
 115   2.0000      -0.437106       -11.8943 
 116   2.0000      -0.436469       -11.8769 
 117   2.0000      -0.434268       -11.8170 
 118   2.0000      -0.432031       -11.7562 
 119   2.0000      -0.429262       -11.6808 
 120   0.0000       0.105936         2.8827 
 121   0.0000       0.117084         3.1860 
 122   0.0000       0.121771         3.3135 
 123   0.0000       0.126520         3.4428 
 124   0.0000       0.136084         3.7030 
 125   0.0000       0.139027         3.7831 
 126   0.0000       0.142232         3.8703 
 127   0.0000       0.146991         3.9998 
 128   0.0000       0.151790         4.1304 
 129   0.0000       0.154749         4.2109 
 130   0.0000       0.159528         4.3410 
 131   0.0000       0.161207         4.3867 
 132   0.0000       0.167279         4.5519 
 133   0.0000       0.170422         4.6374 
 134   0.0000       0.171860         4.6766 
 135   0.0000       0.175514         4.7760 
 136   0.0000       0.177265         4.8236 
 137   0.0000       0.182133         4.9561 
 138   0.0000       0.183617         4.9965 
 139   0.0000       0.184583         5.0228 
 140   0.0000       0.187899         5.1130 
 141   0.0000       0.189148         5.1470 
 142   0.0000       0.191530         5.2118 
 143   0.0000       0.194178         5.2839 
 144   0.0000       0.198474         5.4008 
 145   0.0000       0.199541         5.4298 
 146   0.0000       0.200419         5.4537 
 147   0.0000       0.202374         5.5069 
 148   0.0000       0.206638         5.6229 
 149   0.0000       0.207974         5.6593 
 150   0.0000       0.211691         5.7604 
 151   0.0000       0.216270         5.8850 
 152   0.0000       0.217278         5.9124 
 153   0.0000       0.220663         6.0045 
 154   0.0000       0.221102         6.0165 
 155   0.0000       0.225443         6.1346 
 156   0.0000       0.230771         6.2796 
 157   0.0000       0.232786         6.3344 
 158   0.0000       0.236616         6.4386 
 159   0.0000       0.239550         6.5185 
 160   0.0000       0.243324         6.6212 
 161   0.0000       0.246034         6.6949 
 162   0.0000       0.251291         6.8380 
 163   0.0000       0.253157         6.8887 
 164   0.0000       0.254542         6.9264 
 165   0.0000       0.260356         7.0847 
 166   0.0000       0.261904         7.1268 
 167   0.0000       0.262310         7.1378 
 168   0.0000       0.269536         7.3345 
 169   0.0000       0.271184         7.3793 
 170   0.0000       0.273523         7.4429 
 171   0.0000       0.274125         7.4593 
 172   0.0000       0.276132         7.5139 
 173   0.0000       0.280351         7.6287 
 174   0.0000       0.282710         7.6929 
 175   0.0000       0.284085         7.7303 
 176   0.0000       0.285951         7.7811 
 177   0.0000       0.286378         7.7927 
 178   0.0000       0.287045         7.8109 
 179   0.0000       0.291711         7.9379 
 180   0.0000       0.292989         7.9726 
 181   0.0000       0.294623         8.0171 
 182   0.0000       0.295982         8.0541 
 183   0.0000       0.297497         8.0953 
 184   0.0000       0.300358         8.1731 
 185   0.0000       0.303713         8.2644 
 186   0.0000       0.308222         8.3871 
 187   0.0000       0.308614         8.3978 
 188   0.0000       0.312410         8.5011 
 189   0.0000       0.315280         8.5792 
 190   0.0000       0.317291         8.6339 
 191   0.0000       0.319866         8.7040 
 192   0.0000       0.322023         8.7627 
 193   0.0000       0.325297         8.8518 
 194   0.0000       0.327593         8.9143 
 195   0.0000       0.329094         8.9551 
 196   0.0000       0.332757         9.0548 
 197   0.0000       0.333582         9.0772 
 198   0.0000       0.334509         9.1024 
 199   0.0000       0.338032         9.1983 
 200   0.0000       0.340968         9.2782 
 201   0.0000       0.341401         9.2900 
 202   0.0000       0.347880         9.4663 
 203   0.0000       0.351152         9.5553 
 204   0.0000       0.352580         9.5942 
 205   0.0000       0.355781         9.6813 
 206   0.0000       0.359120         9.7721 
 207   0.0000       0.362009         9.8508 
 208   0.0000       0.367719        10.0062 
 209   0.0000       0.370311        10.0767 
 210   0.0000       0.372878        10.1465 
 211   0.0000       0.374104        10.1799 
 212   0.0000       0.375191        10.2095 
 213   0.0000       0.380081        10.3425 
 214   0.0000       0.381137        10.3713 
 215   0.0000       0.384485        10.4624 
 216   0.0000       0.390040        10.6135 
 217   0.0000       0.394807        10.7432 
 218   0.0000       0.399908        10.8821 
 219   0.0000       0.401322        10.9205 
 220   0.0000       0.402309        10.9474 
 221   0.0000       0.405682        11.0392 
 222   0.0000       0.410394        11.1674 
 223   0.0000       0.413140        11.2421 
 224   0.0000       0.417281        11.3548 
 225   0.0000       0.419474        11.4145 
 226   0.0000       0.425583        11.5807 
 227   0.0000       0.431920        11.7531 
 228   0.0000       0.435073        11.8389 
 229   0.0000       0.437890        11.9156 
 230   0.0000       0.442147        12.0314 
 231   0.0000       0.444567        12.0973 
 232   0.0000       0.450922        12.2702 
 233   0.0000       0.451879        12.2962 
 234   0.0000       0.453505        12.3405 
 235   0.0000       0.457727        12.4554 
 236   0.0000       0.463648        12.6165 
 237   0.0000       0.465724        12.6730 
 238   0.0000       0.473116        12.8741 
 239   0.0000       0.478438        13.0190 
 240   0.0000       0.481396        13.0994 
 241   0.0000       0.483340        13.1523 
 242   0.0000       0.484574        13.1859 
 243   0.0000       0.487619        13.2688 
 244   0.0000       0.491175        13.3655 
 245   0.0000       0.494225        13.4485 
 246   0.0000       0.499832        13.6011 
 247   0.0000       0.501467        13.6456 
 248   0.0000       0.504758        13.7352 
 249   0.0000       0.513068        13.9613 
 250   0.0000       0.515859        14.0372 
 251   0.0000       0.519603        14.1391 
 252   0.0000       0.521381        14.1875 
 253   0.0000       0.523356        14.2412 
 254   0.0000       0.524924        14.2839 
 255   0.0000       0.525350        14.2955 
 256   0.0000       0.530045        14.4233 
 257   0.0000       0.531837        14.4720 
 258   0.0000       0.532941        14.5021 
 259   0.0000       0.535446        14.5702 
 260   0.0000       0.536561        14.6006 
 261   0.0000       0.539074        14.6690 
 262   0.0000       0.540502        14.7078 
 263   0.0000       0.543646        14.7934 
 264   0.0000       0.546215        14.8633 
 265   0.0000       0.550775        14.9873 
 266   0.0000       0.553391        15.0585 
 267   0.0000       0.556505        15.1433 
 268   0.0000       0.556953        15.1554 
 269   0.0000       0.560339        15.2476 
 270   0.0000       0.561490        15.2789 
 271   0.0000       0.565859        15.3978 
 272   0.0000       0.567785        15.4502 
 273   0.0000       0.570050        15.5118 
 274   0.0000       0.574949        15.6452 
 275   0.0000       0.576598        15.6900 
 276   0.0000       0.577749        15.7214 
 277   0.0000       0.580228        15.7888 
 278   0.0000       0.583561        15.8795 
 279   0.0000       0.584904        15.9160 
 280   0.0000       0.587082        15.9753 
 281   0.0000       0.587262        15.9802 
 282   0.0000       0.591681        16.1005 
 283   0.0000       0.592334        16.1182 
 284   0.0000       0.592934        16.1345 
 285   0.0000       0.595550        16.2057 
 286   0.0000       0.598256        16.2794 
 287   0.0000       0.599794        16.3212 
 288   0.0000       0.600407        16.3379 
 289   0.0000       0.604113        16.4387 
 290   0.0000       0.605827        16.4854 
 291   0.0000       0.607119        16.5206 
 292   0.0000       0.608530        16.5589 
 293   0.0000       0.609215        16.5776 
 294   0.0000       0.610735        16.6190 
 295   0.0000       0.611870        16.6498 
 296   0.0000       0.614587        16.7238 
 297   0.0000       0.615128        16.7385 
 298   0.0000       0.620865        16.8946 
 299   0.0000       0.622328        16.9344 
 300   0.0000       0.625076        17.0092 
 301   0.0000       0.626008        17.0346 
 302   0.0000       0.627950        17.0874 
 303   0.0000       0.630824        17.1656 
 304   0.0000       0.631880        17.1943 
 305   0.0000       0.633313        17.2333 
 306   0.0000       0.635973        17.3057 
 307   0.0000       0.638991        17.3878 
 308   0.0000       0.640424        17.4268 
 309   0.0000       0.641861        17.4659 
 310   0.0000       0.644220        17.5301 
 311   0.0000       0.647791        17.6273 
 312   0.0000       0.649268        17.6675 
 313   0.0000       0.653601        17.7854 
 314   0.0000       0.656579        17.8664 
 315   0.0000       0.660698        17.9785 
 316   0.0000       0.662469        18.0267 
 317   0.0000       0.665780        18.1168 
 318   0.0000       0.669550        18.2194 
 319   0.0000       0.669936        18.2299 
 320   0.0000       0.672675        18.3044 
 321   0.0000       0.675138        18.3714 
 322   0.0000       0.677126        18.4255 
 323   0.0000       0.678274        18.4568 
 324   0.0000       0.683954        18.6113 
 325   0.0000       0.686308        18.6754 
 326   0.0000       0.688680        18.7399 
 327   0.0000       0.690726        18.7956 
 328   0.0000       0.693592        18.8736 
 329   0.0000       0.695784        18.9332 
 330   0.0000       0.696771        18.9601 
 331   0.0000       0.702057        19.1039 
 332   0.0000       0.704074        19.1588 
 333   0.0000       0.705181        19.1889 
 334   0.0000       0.708933        19.2911 
 335   0.0000       0.710835        19.3428 
 336   0.0000       0.712014        19.3749 
 337   0.0000       0.718896        19.5622 
 338   0.0000       0.720537        19.6068 
 339   0.0000       0.722457        19.6591 
 340   0.0000       0.723565        19.6892 
 341   0.0000       0.729799        19.8588 
 342   0.0000       0.732683        19.9373 
 343   0.0000       0.734769        19.9941 
 344   0.0000       0.738299        20.0901 
 345   0.0000       0.743358        20.2278 
 346   0.0000       0.744833        20.2679 
 347   0.0000       0.745959        20.2986 
 348   0.0000       0.751306        20.4441 
 349   0.0000       0.754493        20.5308 
 350   0.0000       0.756320        20.5805 
 351   0.0000       0.759769        20.6744 
 352   0.0000       0.760543        20.6954 
 353   0.0000       0.766661        20.8619 
 354   0.0000       0.768798        20.9201 
 355   0.0000       0.774180        21.0665 
 356   0.0000       0.779962        21.2238 
 357   0.0000       0.791419        21.5356 
 358   0.0000       0.795592        21.6492 
 359   0.0000       0.799041        21.7430 
 360   0.0000       0.807027        21.9603 
 361   0.0000       0.811442        22.0805 
 362   0.0000       0.815888        22.2015 
 363   0.0000       0.818644        22.2764 
 364   0.0000       0.824349        22.4317 
 365   0.0000       0.825722        22.4690 
 366   0.0000       0.834373        22.7045 
 367   0.0000       0.838516        22.8172 
 368   0.0000       0.840739        22.8777 
 369   0.0000       0.841919        22.9098 
 370   0.0000       0.848663        23.0933 
 371   0.0000       0.852862        23.2076 
 372   0.0000       0.855661        23.2837 
 373   0.0000       0.856495        23.3064 
 374   0.0000       0.857704        23.3393 
 375   0.0000       0.863127        23.4869 
 376   0.0000       0.869747        23.6670 
 377   0.0000       0.873346        23.7649 
 378   0.0000       0.878659        23.9095 
 379   0.0000       0.881806        23.9952 
 380   0.0000       0.886852        24.1325 
 381   0.0000       0.890320        24.2268 
 382   0.0000       0.895295        24.3622 
 383   0.0000       0.899358        24.4728 
 384   0.0000       0.907527        24.6951 
 385   0.0000       0.915792        24.9200 
 386   0.0000       0.920501        25.0481 
 387   0.0000       0.929565        25.2947 
 388   0.0000       0.936868        25.4935 
 389   0.0000       0.939889        25.5757 
 390   0.0000       0.946733        25.7619 
 391   0.0000       0.951580        25.8938 
 392   0.0000       0.962416        26.1887 
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 1064   0.0000       4.061732       110.5254 
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 1066   0.0000       4.073999       110.8591 
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 1069   0.0000       4.090220       111.3006 
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 1080   0.0000       4.153533       113.0234 
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 1091   0.0000       4.202053       114.3437 
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 1124   0.0000       4.352173       118.4286 
 1125   0.0000       4.356173       118.5375 
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 1127   0.0000       4.365385       118.7882 
 1128   0.0000       4.378216       119.1373 
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 1133   0.0000       4.406389       119.9039 
 1134   0.0000       4.413015       120.0842 
 1135   0.0000       4.415853       120.1615 
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 1137   0.0000       4.438983       120.7909 
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 1148   0.0000       4.518321       122.9498 
 1149   0.0000       4.520322       123.0042 
 1150   0.0000       4.523110       123.0801 
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 1160   0.0000       4.586346       124.8008 
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 1185   0.0000       4.756515       129.4313 
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 1187   0.0000       4.770230       129.8046 
 1188   0.0000       4.774657       129.9250 
 1189   0.0000       4.778542       130.0307 
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 1197   0.0000       4.830956       131.4570 
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 1199   0.0000       4.844404       131.8229 
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 1205   0.0000       4.935275       134.2957 
 1206   0.0000       4.942770       134.4996 
 1207   0.0000       4.949696       134.6881 
 1208   0.0000       4.992482       135.8523 
 1209   0.0000       5.009021       136.3024 
 1210   0.0000       5.022643       136.6731 
 1211   0.0000       5.024347       136.7194 
 1212   0.0000       5.043343       137.2363 
 1213   0.0000       5.059825       137.6848 
 1214   0.0000       5.076157       138.1293 
 1215   0.0000       5.086830       138.4197 
 1216   0.0000       5.094397       138.6256 
 1217   0.0000       5.104818       138.9092 
 1218   0.0000       5.112033       139.1055 
 1219   0.0000       5.132919       139.6738 
 1220   0.0000       5.136486       139.7709 
 1221   0.0000       5.153967       140.2466 
 1222   0.0000       5.176878       140.8700 
 1223   0.0000       5.183574       141.0522 
 1224   0.0000       5.187272       141.1529 
 1225   0.0000       5.189703       141.2190 
 1226   0.0000       5.191374       141.2645 
 1227   0.0000       5.198242       141.4514 
 1228   0.0000       5.207440       141.7016 
 1229   0.0000       5.213955       141.8789 
 1230   0.0000       5.227743       142.2541 
 1231   0.0000       5.234435       142.4362 
 1232   0.0000       5.235917       142.4765 
 1233   0.0000       5.237284       142.5137 
 1234   0.0000       5.240224       142.5937 
 1235   0.0000       5.243940       142.6949 
 1236   0.0000       5.250090       142.8622 
 1237   0.0000       5.257014       143.0506 
 1238   0.0000       5.262464       143.1989 
 1239   0.0000       5.284612       143.8016 
 1240   0.0000       5.291320       143.9841 
 1241   0.0000       5.298769       144.1868 
 1242   0.0000       5.315571       144.6440 
 1243   0.0000       5.346510       145.4859 
 1244   0.0000       5.348771       145.5474 
 1245   0.0000       5.351769       145.6290 
 1246   0.0000       5.354114       145.6929 
 1247   0.0000       5.359315       145.8344 
 1248   0.0000       5.367199       146.0489 
 1249   0.0000       5.383192       146.4841 
 1250   0.0000       5.402238       147.0024 
 1251   0.0000       5.404602       147.0667 
 1252   0.0000       5.408243       147.1658 
 1253   0.0000       5.413874       147.3190 
 1254   0.0000       5.428587       147.7193 
 1255   0.0000       5.430840       147.7807 
 1256   0.0000       5.432658       147.8301 
 1257   0.0000       5.444800       148.1605 
 1258   0.0000       5.465788       148.7317 
 1259   0.0000       5.480714       149.1378 
 1260   0.0000      23.232121       632.1782 
 1261   0.0000      23.241829       632.4423 
 1262   0.0000      23.271286       633.2439 
 1263   0.0000      23.304626       634.1511 
 1264   0.0000      23.327891       634.7842 
 1265   0.0000      23.382611       636.2732 
 1266   0.0000      23.522853       640.0894 
 1267   0.0000      23.531155       640.3153 
 1268   0.0000      23.539807       640.5507 
 1269   0.0000      23.545864       640.7155 
 1270   0.0000      23.555664       640.9822 
 1271   0.0000      23.575673       641.5267 
 1272   0.0000      23.582609       641.7154 
 1273   0.0000      23.599992       642.1884 
 1274   0.0000      23.604063       642.2992 
 1275   0.0000      23.607942       642.4048 
 1276   0.0000      23.616457       642.6365 
 1277   0.0000      23.631545       643.0470 
 1278   0.0000      23.635926       643.1662 
 1279   0.0000      23.638725       643.2424 
 1280   0.0000      23.643099       643.3614 
 1281   0.0000      23.650921       643.5743 
 1282   0.0000      23.654388       643.6686 
 1283   0.0000      23.667143       644.0157 
 1284   0.0000      23.685385       644.5121 
 1285   0.0000      23.725921       645.6151 
 1286   0.0000      23.737364       645.9265 
 1287   0.0000      23.768178       646.7650 
 1288   0.0000      23.795869       647.5185 
 1289   0.0000      23.799590       647.6198 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.149131
   1 C :   -0.187657
   2 C :   -0.137178
   3 C :   -0.184438
   4 C :   -0.135040
   5 H :    0.090577
   6 H :    0.074179
   7 H :    0.091715
   8 H :    0.074954
   9 H :    0.080533
  10 H :    0.071808
  11 H :    0.080996
  12 H :    0.075367
  13 H :    0.071553
  14 H :    0.080629
  15 C :   -0.198376
  16 C :   -0.220119
  17 C :   -0.105394
  18 C :   -0.199645
  19 C :   -0.120764
  20 H :    0.086315
  21 H :    0.094565
  22 H :    0.073874
  23 H :    0.080793
  24 H :    0.084434
  25 H :    0.078523
  26 H :    0.082934
  27 H :    0.090714
  28 H :    0.082148
  29 H :    0.091662
  30 C :   -0.136202
  31 C :   -0.183730
  32 C :   -0.142160
  33 C :   -0.237883
  34 C :   -0.116832
  35 H :    0.069249
  36 H :    0.092233
  37 H :    0.084412
  38 H :    0.075994
  39 H :    0.074683
  40 H :    0.088423
  41 H :    0.084498
  42 H :    0.079767
  43 H :    0.082116
  44 H :    0.083565
  45 C :   -0.160779
  46 C :   -0.138399
  47 C :   -0.189492
  48 C :   -0.120530
  49 C :   -0.156570
  50 H :    0.055653
  51 H :    0.075890
  52 H :    0.071675
  53 H :    0.097459
  54 H :    0.072479
  55 H :    0.091529
  56 H :    0.084042
  57 H :    0.068597
  58 H :    0.070273
  59 H :    0.077604
  60 C :   -0.153697
  61 C :   -0.148896
  62 C :   -0.178299
  63 C :   -0.158530
  64 C :   -0.174332
  65 H :    0.092399
  66 H :    0.068835
  67 H :    0.098792
  68 H :    0.062759
  69 H :    0.067851
  70 H :    0.095371
  71 H :    0.081035
  72 H :    0.078487
  73 H :    0.086910
  74 H :    0.083337
  75 C :   -0.186795
  76 C :   -0.133950
  77 C :   -0.202252
  78 C :   -0.169951
  79 C :   -0.145166
  80 H :    0.078412
  81 H :    0.076958
  82 H :    0.079203
  83 H :    0.087944
  84 H :    0.087588
  85 H :    0.089955
  86 H :    0.082025
  87 H :    0.089612
  88 H :    0.081259
  89 H :    0.085038
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.221306
   1 C :   -0.227662
   2 C :   -0.254107
   3 C :   -0.244764
   4 C :   -0.246867
   5 H :    0.110759
   6 H :    0.118443
   7 H :    0.112082
   8 H :    0.122397
   9 H :    0.127560
  10 H :    0.124708
  11 H :    0.122938
  12 H :    0.123243
  13 H :    0.117852
  14 H :    0.115428
  15 C :   -0.236758
  16 C :   -0.246658
  17 C :   -0.246097
  18 C :   -0.249838
  19 C :   -0.229811
  20 H :    0.110166
  21 H :    0.121532
  22 H :    0.121052
  23 H :    0.113260
  24 H :    0.120802
  25 H :    0.130899
  26 H :    0.125626
  27 H :    0.121502
  28 H :    0.115125
  29 H :    0.130948
  30 C :   -0.258312
  31 C :   -0.247876
  32 C :   -0.246446
  33 C :   -0.235368
  34 C :   -0.230496
  35 H :    0.125790
  36 H :    0.128262
  37 H :    0.118135
  38 H :    0.124527
  39 H :    0.120695
  40 H :    0.124271
  41 H :    0.119456
  42 H :    0.115280
  43 H :    0.119587
  44 H :    0.124182
  45 C :   -0.259041
  46 C :   -0.228458
  47 C :   -0.228257
  48 C :   -0.251355
  49 C :   -0.246388
  50 H :    0.120613
  51 H :    0.118590
  52 H :    0.132038
  53 H :    0.112636
  54 H :    0.127802
  55 H :    0.114048
  56 H :    0.116736
  57 H :    0.123682
  58 H :    0.128083
  59 H :    0.119302
  60 C :   -0.240548
  61 C :   -0.242895
  62 C :   -0.250130
  63 C :   -0.234999
  64 C :   -0.221900
  65 H :    0.116731
  66 H :    0.121282
  67 H :    0.118414
  68 H :    0.127607
  69 H :    0.125446
  70 H :    0.118677
  71 H :    0.116026
  72 H :    0.111470
  73 H :    0.114926
  74 H :    0.115213
  75 C :   -0.257068
  76 C :   -0.233187
  77 C :   -0.226974
  78 C :   -0.242312
  79 C :   -0.236981
  80 H :    0.119377
  81 H :    0.112145
  82 H :    0.121985
  83 H :    0.125044
  84 H :    0.121834
  85 H :    0.112496
  86 H :    0.120338
  87 H :    0.112988
  88 H :    0.124105
  89 H :    0.126717

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776340  s :     2.776340
      pz      :     1.003773  p :     3.027397
      px      :     1.019732
      py      :     1.003892
      dz2     :     0.077523  d :     0.378899
      dxz     :     0.082216
      dyz     :     0.082665
      dx2y2   :     0.100357
      dxy     :     0.036138
      f0      :     0.008963  f :     0.038670
      f+1     :     0.004376
      f-1     :     0.003984
      f+2     :     0.005301
      f-2     :     0.007350
      f+3     :     0.003661
      f-3     :     0.005035
  1 C s       :     2.784032  s :     2.784032
      pz      :     1.001894  p :     3.029798
      px      :     1.023127
      py      :     1.004777
      dz2     :     0.072333  d :     0.375883
      dxz     :     0.058832
      dyz     :     0.088186
      dx2y2   :     0.080868
      dxy     :     0.075664
      f0      :     0.003246  f :     0.037948
      f+1     :     0.005780
      f-1     :     0.006816
      f+2     :     0.005027
      f-2     :     0.006588
      f+3     :     0.003844
      f-3     :     0.006647
  2 C s       :     2.774054  s :     2.774054
      pz      :     1.016122  p :     3.028362
      px      :     1.012867
      py      :     0.999374
      dz2     :     0.092664  d :     0.409312
      dxz     :     0.108165
      dyz     :     0.062629
      dx2y2   :     0.090981
      dxy     :     0.054874
      f0      :     0.007279  f :     0.042378
      f+1     :     0.005077
      f-1     :     0.009226
      f+2     :     0.006424
      f-2     :     0.004856
      f+3     :     0.006055
      f-3     :     0.003462
  3 C s       :     2.779002  s :     2.779002
      pz      :     1.002821  p :     3.010725
      px      :     1.001380
      py      :     1.006524
      dz2     :     0.089850  d :     0.412764
      dxz     :     0.055751
      dyz     :     0.117653
      dx2y2   :     0.094740
      dxy     :     0.054770
      f0      :     0.007114  f :     0.042273
      f+1     :     0.007416
      f-1     :     0.006334
      f+2     :     0.003623
      f-2     :     0.007265
      f+3     :     0.006288
      f-3     :     0.004233
  4 C s       :     2.758474  s :     2.758474
      pz      :     1.013632  p :     3.039365
      px      :     1.013729
      py      :     1.012005
      dz2     :     0.093902  d :     0.405791
      dxz     :     0.080034
      dyz     :     0.056012
      dx2y2   :     0.069718
      dxy     :     0.106123
      f0      :     0.004597  f :     0.043237
      f+1     :     0.008082
      f-1     :     0.005000
      f+2     :     0.008313
      f-2     :     0.004496
      f+3     :     0.004629
      f-3     :     0.008121
  5 H s       :     0.825332  s :     0.825332
      pz      :     0.016131  p :     0.063909
      px      :     0.014059
      py      :     0.033720
  6 H s       :     0.819091  s :     0.819091
      pz      :     0.017676  p :     0.062467
      px      :     0.030011
      py      :     0.014779
  7 H s       :     0.824690  s :     0.824690
      pz      :     0.014635  p :     0.063228
      px      :     0.032689
      py      :     0.015905
  8 H s       :     0.820794  s :     0.820794
      pz      :     0.025883  p :     0.056810
      px      :     0.014082
      py      :     0.016844
  9 H s       :     0.819495  s :     0.819495
      pz      :     0.011145  p :     0.052946
      px      :     0.012469
      py      :     0.029332
 10 H s       :     0.817050  s :     0.817050
      pz      :     0.019054  p :     0.058242
      px      :     0.027029
      py      :     0.012159
 11 H s       :     0.824047  s :     0.824047
      pz      :     0.020512  p :     0.053015
      px      :     0.013524
      py      :     0.018979
 12 H s       :     0.821900  s :     0.821900
      pz      :     0.011345  p :     0.054856
      px      :     0.032322
      py      :     0.011190
 13 H s       :     0.816173  s :     0.816173
      pz      :     0.029649  p :     0.065974
      px      :     0.020694
      py      :     0.015632
 14 H s       :     0.822754  s :     0.822754
      pz      :     0.013532  p :     0.061818
      px      :     0.026484
      py      :     0.021802
 15 C s       :     2.770153  s :     2.770153
      pz      :     1.016240  p :     3.042811
      px      :     1.017290
      py      :     1.009281
      dz2     :     0.083390  d :     0.385300
      dxz     :     0.042511
      dyz     :     0.108461
      dx2y2   :     0.095583
      dxy     :     0.055355
      f0      :     0.004743  f :     0.038494
      f+1     :     0.006684
      f-1     :     0.006656
      f+2     :     0.004326
      f-2     :     0.005965
      f+3     :     0.005581
      f-3     :     0.004539
 16 C s       :     2.791794  s :     2.791794
      pz      :     1.010520  p :     3.016911
      px      :     1.009906
      py      :     0.996486
      dz2     :     0.101839  d :     0.399489
      dxz     :     0.071554
      dyz     :     0.052044
      dx2y2   :     0.063065
      dxy     :     0.110987
      f0      :     0.004327  f :     0.038463
      f+1     :     0.006907
      f-1     :     0.004469
      f+2     :     0.005938
      f-2     :     0.005474
      f+3     :     0.004946
      f-3     :     0.006402
 17 C s       :     2.781924  s :     2.781924
      pz      :     1.008171  p :     3.028379
      px      :     1.011981
      py      :     1.008227
      dz2     :     0.076849  d :     0.394613
      dxz     :     0.109723
      dyz     :     0.075240
      dx2y2   :     0.087394
      dxy     :     0.045407
      f0      :     0.008021  f :     0.041182
      f+1     :     0.006289
      f-1     :     0.003813
      f+2     :     0.006585
      f-2     :     0.008793
      f+3     :     0.002724
      f-3     :     0.004956
 18 C s       :     2.782445  s :     2.782445
      pz      :     0.997958  p :     3.015877
      px      :     1.010298
      py      :     1.007621
      dz2     :     0.058611  d :     0.412850
      dxz     :     0.114163
      dyz     :     0.094176
      dx2y2   :     0.059541
      dxy     :     0.086358
      f0      :     0.005673  f :     0.038666
      f+1     :     0.004080
      f-1     :     0.007724
      f+2     :     0.005596
      f-2     :     0.005898
      f+3     :     0.003356
      f-3     :     0.006340
 19 C s       :     2.782749  s :     2.782749
      pz      :     1.011641  p :     3.032143
      px      :     1.018787
      py      :     1.001715
      dz2     :     0.077713  d :     0.376484
      dxz     :     0.085336
      dyz     :     0.079538
      dx2y2   :     0.044936
      dxy     :     0.088962
      f0      :     0.006326  f :     0.038436
      f+1     :     0.003490
      f-1     :     0.007577
      f+2     :     0.008428
      f-2     :     0.004453
      f+3     :     0.004662
      f-3     :     0.003499
 20 H s       :     0.823345  s :     0.823345
      pz      :     0.027050  p :     0.066489
      px      :     0.016468
      py      :     0.022971
 21 H s       :     0.817991  s :     0.817991
      pz      :     0.013200  p :     0.060477
      px      :     0.034444
      py      :     0.012833
 22 H s       :     0.827680  s :     0.827680
      pz      :     0.010462  p :     0.051268
      px      :     0.020706
      py      :     0.020101
 23 H s       :     0.828332  s :     0.828332
      pz      :     0.029763  p :     0.058407
      px      :     0.016392
      py      :     0.012253
 24 H s       :     0.817555  s :     0.817555
      pz      :     0.015148  p :     0.061643
      px      :     0.012671
      py      :     0.033824
 25 H s       :     0.814296  s :     0.814296
      pz      :     0.018189  p :     0.054805
      px      :     0.024075
      py      :     0.012542
 26 H s       :     0.815598  s :     0.815598
      pz      :     0.018056  p :     0.058777
      px      :     0.021817
      py      :     0.018903
 27 H s       :     0.823376  s :     0.823376
      pz      :     0.020853  p :     0.055122
      px      :     0.023082
      py      :     0.011186
 28 H s       :     0.819963  s :     0.819963
      pz      :     0.023566  p :     0.064912
      px      :     0.026599
      py      :     0.014747
 29 H s       :     0.815479  s :     0.815479
      pz      :     0.009415  p :     0.053573
      px      :     0.019895
      py      :     0.024263
 30 C s       :     2.767484  s :     2.767484
      pz      :     1.009683  p :     3.032244
      px      :     1.006632
      py      :     1.015928
      dz2     :     0.104579  d :     0.414516
      dxz     :     0.094011
      dyz     :     0.073929
      dx2y2   :     0.066220
      dxy     :     0.075776
      f0      :     0.006516  f :     0.044069
      f+1     :     0.010959
      f-1     :     0.006389
      f+2     :     0.006670
      f-2     :     0.004318
      f+3     :     0.003398
      f-3     :     0.005820
 31 C s       :     2.780422  s :     2.780422
      pz      :     1.003685  p :     3.019954
      px      :     1.005453
      py      :     1.010816
      dz2     :     0.086276  d :     0.406493
      dxz     :     0.111319
      dyz     :     0.076080
      dx2y2   :     0.084730
      dxy     :     0.048088
      f0      :     0.006788  f :     0.041008
      f+1     :     0.007662
      f-1     :     0.007287
      f+2     :     0.004952
      f-2     :     0.005617
      f+3     :     0.003655
      f-3     :     0.005048
 32 C s       :     2.788031  s :     2.788031
      pz      :     1.001100  p :     3.030424
      px      :     1.010919
      py      :     1.018404
      dz2     :     0.058680  d :     0.388658
      dxz     :     0.090471
      dyz     :     0.099622
      dx2y2   :     0.069491
      dxy     :     0.070395
      f0      :     0.008251  f :     0.039334
      f+1     :     0.006785
      f-1     :     0.003224
      f+2     :     0.005390
      f-2     :     0.004935
      f+3     :     0.007439
      f-3     :     0.003310
 33 C s       :     2.803890  s :     2.803890
      pz      :     1.001283  p :     3.029944
      px      :     1.003214
      py      :     1.025447
      dz2     :     0.101863  d :     0.366723
      dxz     :     0.082696
      dyz     :     0.056670
      dx2y2   :     0.084258
      dxy     :     0.041236
      f0      :     0.005347  f :     0.034810
      f+1     :     0.006359
      f-1     :     0.006603
      f+2     :     0.004934
      f-2     :     0.006128
      f+3     :     0.001393
      f-3     :     0.004046
 34 C s       :     2.783665  s :     2.783665
      pz      :     0.997958  p :     3.024446
      px      :     1.009338
      py      :     1.017150
      dz2     :     0.050032  d :     0.382933
      dxz     :     0.095022
      dyz     :     0.088968
      dx2y2   :     0.071119
      dxy     :     0.077792
      f0      :     0.006210  f :     0.039451
      f+1     :     0.009292
      f-1     :     0.002393
      f+2     :     0.005581
      f-2     :     0.004406
      f+3     :     0.007494
      f-3     :     0.004075
 35 H s       :     0.810051  s :     0.810051
      pz      :     0.016976  p :     0.064159
      px      :     0.014483
      py      :     0.032700
 36 H s       :     0.820356  s :     0.820356
      pz      :     0.010833  p :     0.051383
      px      :     0.023476
      py      :     0.017073
 37 H s       :     0.823764  s :     0.823764
      pz      :     0.018203  p :     0.058101
      px      :     0.023958
      py      :     0.015940
 38 H s       :     0.821621  s :     0.821621
      pz      :     0.012337  p :     0.053852
      px      :     0.011635
      py      :     0.029881
 39 H s       :     0.820972  s :     0.820972
      pz      :     0.018263  p :     0.058332
      px      :     0.013094
      py      :     0.026976
 40 H s       :     0.821438  s :     0.821438
      pz      :     0.016813  p :     0.054291
      px      :     0.015840
      py      :     0.021639
 41 H s       :     0.825690  s :     0.825690
      pz      :     0.010644  p :     0.054854
      px      :     0.011895
      py      :     0.032315
 42 H s       :     0.826840  s :     0.826840
      pz      :     0.011578  p :     0.057880
      px      :     0.031151
      py      :     0.015151
 43 H s       :     0.818850  s :     0.818850
      pz      :     0.020620  p :     0.061563
      px      :     0.013881
      py      :     0.027062
 44 H s       :     0.818756  s :     0.818756
      pz      :     0.015780  p :     0.057062
      px      :     0.016326
      py      :     0.024955
 45 C s       :     2.765366  s :     2.765366
      pz      :     1.007229  p :     3.025315
      px      :     1.017565
      py      :     1.000521
      dz2     :     0.086487  d :     0.423694
      dxz     :     0.080536
      dyz     :     0.057827
      dx2y2   :     0.111104
      dxy     :     0.087739
      f0      :     0.005463  f :     0.044666
      f+1     :     0.006380
      f-1     :     0.002085
      f+2     :     0.006547
      f-2     :     0.008147
      f+3     :     0.009275
      f-3     :     0.006770
 46 C s       :     2.782580  s :     2.782580
      pz      :     1.001144  p :     3.024042
      px      :     1.021631
      py      :     1.001267
      dz2     :     0.073943  d :     0.381434
      dxz     :     0.050704
      dyz     :     0.079815
      dx2y2   :     0.081597
      dxy     :     0.095374
      f0      :     0.004091  f :     0.040402
      f+1     :     0.003104
      f-1     :     0.006727
      f+2     :     0.004403
      f-2     :     0.006851
      f+3     :     0.007584
      f-3     :     0.007642
 47 C s       :     2.785524  s :     2.785524
      pz      :     1.008982  p :     3.016618
      px      :     1.014785
      py      :     0.992851
      dz2     :     0.054130  d :     0.386765
      dxz     :     0.094359
      dyz     :     0.072764
      dx2y2   :     0.086175
      dxy     :     0.079337
      f0      :     0.003478  f :     0.039350
      f+1     :     0.006783
      f-1     :     0.004962
      f+2     :     0.006898
      f-2     :     0.003367
      f+3     :     0.005291
      f-3     :     0.008571
 48 C s       :     2.750099  s :     2.750099
      pz      :     1.013028  p :     3.035338
      px      :     1.009688
      py      :     1.012622
      dz2     :     0.089260  d :     0.419582
      dxz     :     0.067049
      dyz     :     0.054128
      dx2y2   :     0.100091
      dxy     :     0.109053
      f0      :     0.006550  f :     0.046336
      f+1     :     0.003461
      f-1     :     0.003572
      f+2     :     0.008369
      f-2     :     0.006470
      f+3     :     0.008514
      f-3     :     0.009401
 49 C s       :     2.760509  s :     2.760509
      pz      :     1.008018  p :     3.017180
      px      :     0.998049
      py      :     1.011113
      dz2     :     0.049734  d :     0.423130
      dxz     :     0.092546
      dyz     :     0.098907
      dx2y2   :     0.092851
      dxy     :     0.089093
      f0      :     0.003337  f :     0.045569
      f+1     :     0.005539
      f-1     :     0.009401
      f+2     :     0.005951
      f-2     :     0.004570
      f+3     :     0.008876
      f-3     :     0.007895
 50 H s       :     0.823124  s :     0.823124
      pz      :     0.015891  p :     0.056263
      px      :     0.012237
      py      :     0.028135
 51 H s       :     0.822880  s :     0.822880
      pz      :     0.031790  p :     0.058530
      px      :     0.013742
      py      :     0.012998
 52 H s       :     0.813400  s :     0.813400
      pz      :     0.028193  p :     0.054562
      px      :     0.011117
      py      :     0.015252
 53 H s       :     0.823516  s :     0.823516
      pz      :     0.015776  p :     0.063848
      px      :     0.028060
      py      :     0.020012
 54 H s       :     0.817709  s :     0.817709
      pz      :     0.020012  p :     0.054488
      px      :     0.011564
      py      :     0.022913
 55 H s       :     0.824844  s :     0.824844
      pz      :     0.029317  p :     0.061108
      px      :     0.018284
      py      :     0.013507
 56 H s       :     0.819564  s :     0.819564
      pz      :     0.018205  p :     0.063700
      px      :     0.018841
      py      :     0.026654
 57 H s       :     0.813867  s :     0.813867
      pz      :     0.033273  p :     0.062451
      px      :     0.014510
      py      :     0.014669
 58 H s       :     0.817003  s :     0.817003
      pz      :     0.020612  p :     0.054914
      px      :     0.021914
      py      :     0.012388
 59 H s       :     0.819211  s :     0.819211
      pz      :     0.024321  p :     0.061487
      px      :     0.015419
      py      :     0.021747
 60 C s       :     2.778584  s :     2.778584
      pz      :     1.005804  p :     3.030257
      px      :     1.018628
      py      :     1.005825
      dz2     :     0.096152  d :     0.392116
      dxz     :     0.064559
      dyz     :     0.096417
      dx2y2   :     0.097655
      dxy     :     0.037333
      f0      :     0.007371  f :     0.039591
      f+1     :     0.006008
      f-1     :     0.006797
      f+2     :     0.004614
      f-2     :     0.006861
      f+3     :     0.005354
      f-3     :     0.002588
 61 C s       :     2.785995  s :     2.785995
      pz      :     1.000883  p :     3.017325
      px      :     1.008396
      py      :     1.008046
      dz2     :     0.049300  d :     0.399452
      dxz     :     0.105691
      dyz     :     0.096450
      dx2y2   :     0.075189
      dxy     :     0.072822
      f0      :     0.005323  f :     0.040122
      f+1     :     0.002640
      f-1     :     0.009068
      f+2     :     0.005879
      f-2     :     0.006416
      f+3     :     0.003941
      f-3     :     0.006854
 62 C s       :     2.772970  s :     2.772970
      pz      :     1.012131  p :     3.027177
      px      :     1.010232
      py      :     1.004814
      dz2     :     0.086809  d :     0.408635
      dxz     :     0.078933
      dyz     :     0.097350
      dx2y2   :     0.034185
      dxy     :     0.111359
      f0      :     0.008121  f :     0.041348
      f+1     :     0.003799
      f-1     :     0.007954
      f+2     :     0.007050
      f-2     :     0.005460
      f+3     :     0.003400
      f-3     :     0.005564
 63 C s       :     2.763313  s :     2.763313
      pz      :     1.012904  p :     3.042546
      px      :     1.029568
      py      :     1.000074
      dz2     :     0.090595  d :     0.389542
      dxz     :     0.041542
      dyz     :     0.108031
      dx2y2   :     0.092964
      dxy     :     0.056409
      f0      :     0.005925  f :     0.039598
      f+1     :     0.006283
      f-1     :     0.006680
      f+2     :     0.004400
      f-2     :     0.006287
      f+3     :     0.005752
      f-3     :     0.004272
 64 C s       :     2.784099  s :     2.784099
      pz      :     1.004571  p :     3.028920
      px      :     1.025508
      py      :     0.998841
      dz2     :     0.076592  d :     0.372124
      dxz     :     0.094928
      dyz     :     0.068123
      dx2y2   :     0.055767
      dxy     :     0.076715
      f0      :     0.007010  f :     0.036757
      f+1     :     0.004699
      f-1     :     0.005670
      f+2     :     0.006731
      f-2     :     0.003722
      f+3     :     0.004097
      f-3     :     0.004828
 65 H s       :     0.823670  s :     0.823670
      pz      :     0.014716  p :     0.059599
      px      :     0.014756
      py      :     0.030127
 66 H s       :     0.818970  s :     0.818970
      pz      :     0.013981  p :     0.059748
      px      :     0.032888
      py      :     0.012878
 67 H s       :     0.823418  s :     0.823418
      pz      :     0.018030  p :     0.058168
      px      :     0.027182
      py      :     0.012956
 68 H s       :     0.822026  s :     0.822026
      pz      :     0.017517  p :     0.050367
      px      :     0.020137
      py      :     0.012714
 69 H s       :     0.817957  s :     0.817957
      pz      :     0.012773  p :     0.056597
      px      :     0.024708
      py      :     0.019116
 70 H s       :     0.822139  s :     0.822139
      pz      :     0.017908  p :     0.059184
      px      :     0.022421
      py      :     0.018855
 71 H s       :     0.820955  s :     0.820955
      pz      :     0.026804  p :     0.063020
      px      :     0.014730
      py      :     0.021486
 72 H s       :     0.819087  s :     0.819087
      pz      :     0.016862  p :     0.069443
      px      :     0.036552
      py      :     0.016029
 73 H s       :     0.824088  s :     0.824088
      pz      :     0.024409  p :     0.060986
      px      :     0.023541
      py      :     0.013036
 74 H s       :     0.825001  s :     0.825001
      pz      :     0.014315  p :     0.059786
      px      :     0.021087
      py      :     0.024384
 75 C s       :     2.777339  s :     2.777339
      pz      :     1.002817  p :     3.031747
      px      :     1.005048
      py      :     1.023883
      dz2     :     0.090893  d :     0.407840
      dxz     :     0.084198
      dyz     :     0.080125
      dx2y2   :     0.049838
      dxy     :     0.102786
      f0      :     0.006322  f :     0.040142
      f+1     :     0.009235
      f-1     :     0.004416
      f+2     :     0.005635
      f-2     :     0.004509
      f+3     :     0.006301
      f-3     :     0.003724
 76 C s       :     2.794443  s :     2.794443
      pz      :     1.003241  p :     3.033791
      px      :     1.007595
      py      :     1.022955
      dz2     :     0.084805  d :     0.367531
      dxz     :     0.084885
      dyz     :     0.034455
      dx2y2   :     0.098976
      dxy     :     0.064410
      f0      :     0.003073  f :     0.037422
      f+1     :     0.006174
      f-1     :     0.004957
      f+2     :     0.004632
      f-2     :     0.007099
      f+3     :     0.005175
      f-3     :     0.006312
 77 C s       :     2.805077  s :     2.805077
      pz      :     1.004815  p :     3.026955
      px      :     0.994074
      py      :     1.028066
      dz2     :     0.076983  d :     0.361218
      dxz     :     0.087928
      dyz     :     0.064210
      dx2y2   :     0.032394
      dxy     :     0.099703
      f0      :     0.007343  f :     0.033724
      f+1     :     0.004940
      f-1     :     0.003027
      f+2     :     0.006096
      f-2     :     0.004564
      f+3     :     0.004659
      f-3     :     0.003094
 78 C s       :     2.782159  s :     2.782159
      pz      :     0.999353  p :     3.039661
      px      :     1.009485
      py      :     1.030822
      dz2     :     0.080378  d :     0.382461
      dxz     :     0.087961
      dyz     :     0.062339
      dx2y2   :     0.079479
      dxy     :     0.072305
      f0      :     0.004684  f :     0.038031
      f+1     :     0.006568
      f-1     :     0.005314
      f+2     :     0.006115
      f-2     :     0.004960
      f+3     :     0.004337
      f-3     :     0.006054
 79 C s       :     2.790344  s :     2.790344
      pz      :     1.006756  p :     3.022373
      px      :     1.006117
      py      :     1.009500
      dz2     :     0.085720  d :     0.385097
      dxz     :     0.086712
      dyz     :     0.072460
      dx2y2   :     0.057307
      dxy     :     0.082898
      f0      :     0.006612  f :     0.039167
      f+1     :     0.007789
      f-1     :     0.004920
      f+2     :     0.005855
      f-2     :     0.004413
      f+3     :     0.005597
      f-3     :     0.003980
 80 H s       :     0.824881  s :     0.824881
      pz      :     0.017552  p :     0.055742
      px      :     0.014775
      py      :     0.023415
 81 H s       :     0.824116  s :     0.824116
      pz      :     0.014457  p :     0.063738
      px      :     0.024551
      py      :     0.024731
 82 H s       :     0.818118  s :     0.818118
      pz      :     0.011776  p :     0.059896
      px      :     0.013710
      py      :     0.034410
 83 H s       :     0.818832  s :     0.818832
      pz      :     0.029157  p :     0.056123
      px      :     0.012554
      py      :     0.014412
 84 H s       :     0.825257  s :     0.825257
      pz      :     0.011148  p :     0.052909
      px      :     0.018365
      py      :     0.023396
 85 H s       :     0.825721  s :     0.825721
      pz      :     0.016422  p :     0.061783
      px      :     0.022342
      py      :     0.023019
 86 H s       :     0.821105  s :     0.821105
      pz      :     0.026842  p :     0.058557
      px      :     0.013003
      py      :     0.018711
 87 H s       :     0.824134  s :     0.824134
      pz      :     0.014964  p :     0.062878
      px      :     0.015055
      py      :     0.032859
 88 H s       :     0.818980  s :     0.818980
      pz      :     0.019884  p :     0.056915
      px      :     0.014471
      py      :     0.022561
 89 H s       :     0.819499  s :     0.819499
      pz      :     0.010665  p :     0.053784
      px      :     0.014819
      py      :     0.028300


                      *****************************
                      * 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      6.1491     6.0000    -0.1491     3.9077     3.9077    -0.0000
  1 C      6.1877     6.0000    -0.1877     3.9154     3.9154    -0.0000
  2 C      6.1372     6.0000    -0.1372     3.8708     3.8708     0.0000
  3 C      6.1844     6.0000    -0.1844     3.8968     3.8968     0.0000
  4 C      6.1350     6.0000    -0.1350     3.8972     3.8972    -0.0000
  5 H      0.9094     1.0000     0.0906     0.9780     0.9780    -0.0000
  6 H      0.9258     1.0000     0.0742     0.9767     0.9767    -0.0000
  7 H      0.9083     1.0000     0.0917     0.9741     0.9741     0.0000
  8 H      0.9250     1.0000     0.0750     0.9782     0.9782    -0.0000
  9 H      0.9195     1.0000     0.0805     0.9782     0.9782     0.0000
 10 H      0.9282     1.0000     0.0718     0.9881     0.9881     0.0000
 11 H      0.9190     1.0000     0.0810     0.9710     0.9710     0.0000
 12 H      0.9246     1.0000     0.0754     0.9757     0.9757     0.0000
 13 H      0.9284     1.0000     0.0716     0.9815     0.9815     0.0000
 14 H      0.9194     1.0000     0.0806     0.9781     0.9781     0.0000
 15 C      6.1984     6.0000    -0.1984     3.9352     3.9352    -0.0000
 16 C      6.2201     6.0000    -0.2201     3.8791     3.8791    -0.0000
 17 C      6.1054     6.0000    -0.1054     3.8806     3.8806     0.0000
 18 C      6.1996     6.0000    -0.1996     3.9118     3.9118     0.0000
 19 C      6.1208     6.0000    -0.1208     3.9067     3.9067    -0.0000
 20 H      0.9137     1.0000     0.0863     0.9786     0.9786    -0.0000
 21 H      0.9054     1.0000     0.0946     0.9792     0.9792     0.0000
 22 H      0.9261     1.0000     0.0739     0.9741     0.9741    -0.0000
 23 H      0.9192     1.0000     0.0808     0.9739     0.9739     0.0000
 24 H      0.9156     1.0000     0.0844     0.9858     0.9858     0.0000
 25 H      0.9215     1.0000     0.0785     0.9804     0.9804     0.0000
 26 H      0.9171     1.0000     0.0829     0.9757     0.9757     0.0000
 27 H      0.9093     1.0000     0.0907     0.9721     0.9721     0.0000
 28 H      0.9179     1.0000     0.0821     0.9810     0.9810    -0.0000
 29 H      0.9083     1.0000     0.0917     0.9796     0.9796    -0.0000
 30 C      6.1362     6.0000    -0.1362     3.9164     3.9164     0.0000
 31 C      6.1837     6.0000    -0.1837     3.8969     3.8969    -0.0000
 32 C      6.1422     6.0000    -0.1422     3.8533     3.8533    -0.0000
 33 C      6.2379     6.0000    -0.2379     3.8906     3.8906    -0.0000
 34 C      6.1168     6.0000    -0.1168     3.9009     3.9009    -0.0000
 35 H      0.9308     1.0000     0.0692     0.9820     0.9820     0.0000
 36 H      0.9078     1.0000     0.0922     0.9717     0.9717    -0.0000
 37 H      0.9156     1.0000     0.0844     0.9758     0.9758    -0.0000
 38 H      0.9240     1.0000     0.0760     0.9718     0.9718    -0.0000
 39 H      0.9253     1.0000     0.0747     0.9856     0.9856    -0.0000
 40 H      0.9116     1.0000     0.0884     0.9744     0.9744     0.0000
 41 H      0.9155     1.0000     0.0845     0.9709     0.9709    -0.0000
 42 H      0.9202     1.0000     0.0798     0.9806     0.9806    -0.0000
 43 H      0.9179     1.0000     0.0821     0.9823     0.9823    -0.0000
 44 H      0.9164     1.0000     0.0836     0.9746     0.9746    -0.0000
 45 C      6.1608     6.0000    -0.1608     3.8795     3.8795     0.0000
 46 C      6.1384     6.0000    -0.1384     3.8895     3.8895    -0.0000
 47 C      6.1895     6.0000    -0.1895     3.9022     3.9022    -0.0000
 48 C      6.1205     6.0000    -0.1205     3.8855     3.8855    -0.0000
 49 C      6.1566     6.0000    -0.1566     3.8814     3.8814     0.0000
 50 H      0.9443     1.0000     0.0557     0.9873     0.9873    -0.0000
 51 H      0.9241     1.0000     0.0759     0.9764     0.9764     0.0000
 52 H      0.9283     1.0000     0.0717     0.9767     0.9767    -0.0000
 53 H      0.9025     1.0000     0.0975     0.9769     0.9769    -0.0000
 54 H      0.9275     1.0000     0.0725     0.9757     0.9757     0.0000
 55 H      0.9085     1.0000     0.0915     0.9756     0.9756     0.0000
 56 H      0.9160     1.0000     0.0840     0.9759     0.9759    -0.0000
 57 H      0.9314     1.0000     0.0686     0.9822     0.9822     0.0000
 58 H      0.9297     1.0000     0.0703     0.9776     0.9776     0.0000
 59 H      0.9224     1.0000     0.0776     0.9818     0.9818     0.0000
 60 C      6.1537     6.0000    -0.1537     3.9023     3.9023    -0.0000
 61 C      6.1489     6.0000    -0.1489     3.8965     3.8965    -0.0000
 62 C      6.1783     6.0000    -0.1783     3.9020     3.9020    -0.0000
 63 C      6.1585     6.0000    -0.1585     3.8899     3.8899     0.0000
 64 C      6.1743     6.0000    -0.1743     3.8969     3.8969     0.0000
 65 H      0.9076     1.0000     0.0924     0.9731     0.9731    -0.0000
 66 H      0.9312     1.0000     0.0688     0.9780     0.9780     0.0000
 67 H      0.9012     1.0000     0.0988     0.9730     0.9730    -0.0000
 68 H      0.9372     1.0000     0.0628     0.9758     0.9758    -0.0000
 69 H      0.9321     1.0000     0.0679     0.9764     0.9764     0.0000
 70 H      0.9046     1.0000     0.0954     0.9737     0.9737     0.0000
 71 H      0.9190     1.0000     0.0810     0.9728     0.9728     0.0000
 72 H      0.9215     1.0000     0.0785     0.9799     0.9799     0.0000
 73 H      0.9131     1.0000     0.0869     0.9741     0.9741     0.0000
 74 H      0.9167     1.0000     0.0833     0.9774     0.9774     0.0000
 75 C      6.1868     6.0000    -0.1868     3.8837     3.8837    -0.0000
 76 C      6.1339     6.0000    -0.1339     3.8714     3.8714     0.0000
 77 C      6.2023     6.0000    -0.2023     3.8995     3.8995    -0.0000
 78 C      6.1700     6.0000    -0.1700     3.8847     3.8847     0.0000
 79 C      6.1452     6.0000    -0.1452     3.8934     3.8934     0.0000
 80 H      0.9216     1.0000     0.0784     0.9723     0.9723    -0.0000
 81 H      0.9230     1.0000     0.0770     0.9758     0.9758    -0.0000
 82 H      0.9208     1.0000     0.0792     0.9831     0.9831     0.0000
 83 H      0.9121     1.0000     0.0879     0.9778     0.9778     0.0000
 84 H      0.9124     1.0000     0.0876     0.9736     0.9736    -0.0000
 85 H      0.9100     1.0000     0.0900     0.9755     0.9755    -0.0000
 86 H      0.9180     1.0000     0.0820     0.9755     0.9755     0.0000
 87 H      0.9104     1.0000     0.0896     0.9762     0.9762    -0.0000
 88 H      0.9187     1.0000     0.0813     0.9762     0.9762    -0.0000
 89 H      0.9150     1.0000     0.0850     0.9779     0.9779    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9760 B(  0-C ,  4-C ) :   0.9763 B(  0-C ,  5-H ) :   0.9841 
B(  0-C ,  6-H ) :   0.9989 B(  1-C ,  2-C ) :   0.9722 B(  1-C ,  7-H ) :   0.9874 
B(  1-C ,  8-H ) :   0.9910 B(  2-C ,  3-C ) :   0.9637 B(  2-C ,  9-H ) :   0.9871 
B(  2-C , 10-H ) :   0.9936 B(  3-C ,  4-C ) :   0.9702 B(  3-C , 11-H ) :   0.9949 
B(  3-C , 12-H ) :   0.9948 B(  4-C , 13-H ) :   0.9992 B(  4-C , 14-H ) :   0.9855 
B( 15-C , 16-C ) :   0.9723 B( 15-C , 19-C ) :   0.9786 B( 15-C , 20-H ) :   1.0018 
B( 15-C , 21-H ) :   0.9992 B( 16-C , 17-C ) :   0.9619 B( 16-C , 22-H ) :   0.9925 
B( 16-C , 23-H ) :   0.9922 B( 17-C , 18-C ) :   0.9882 B( 17-C , 24-H ) :   0.9857 
B( 17-C , 25-H ) :   0.9857 B( 18-C , 19-C ) :   0.9754 B( 18-C , 26-H ) :   0.9908 
B( 18-C , 27-H ) :   0.9881 B( 19-C , 28-H ) :   0.9973 B( 19-C , 29-H ) :   0.9824 
B( 30-C , 31-C ) :   0.9749 B( 30-C , 34-C ) :   0.9933 B( 30-C , 35-H ) :   0.9972 
B( 30-C , 36-H ) :   0.9774 B( 31-C , 32-C ) :   0.9621 B( 31-C , 37-H ) :   0.9912 
B( 31-C , 38-H ) :   0.9973 B( 32-C , 33-C ) :   0.9608 B( 32-C , 39-H ) :   0.9925 
B( 32-C , 40-H ) :   0.9874 B( 33-C , 34-C ) :   0.9632 B( 33-C , 41-H ) :   0.9918 
B( 33-C , 42-H ) :   0.9901 B( 34-C , 43-H ) :   0.9872 B( 34-C , 44-H ) :   0.9885 
B( 45-C , 46-C ) :   0.9657 B( 45-C , 49-C ) :   0.9582 B( 45-C , 50-H ) :   0.9960 
B( 45-C , 51-H ) :   0.9941 B( 46-C , 47-C ) :   0.9710 B( 46-C , 52-H ) :   0.9993 
B( 46-C , 53-H ) :   0.9809 B( 47-C , 48-C ) :   0.9668 B( 47-C , 54-H ) :   1.0010 
B( 47-C , 55-H ) :   0.9854 B( 48-C , 49-C ) :   0.9664 B( 48-C , 56-H ) :   0.9910 
B( 48-C , 57-H ) :   0.9946 B( 49-C , 58-H ) :   0.9939 B( 49-C , 59-H ) :   0.9941 
B( 60-C , 61-C ) :   0.9753 B( 60-C , 64-C ) :   0.9791 B( 60-C , 65-H ) :   0.9865 
B( 60-C , 66-H ) :   0.9978 B( 61-C , 62-C ) :   0.9750 B( 61-C , 67-H ) :   0.9891 
B( 61-C , 68-H ) :   0.9913 B( 62-C , 63-C ) :   0.9763 B( 62-C , 69-H ) :   0.9943 
B( 62-C , 70-H ) :   0.9868 B( 63-C , 64-C ) :   0.9546 B( 63-C , 71-H ) :   0.9909 
B( 63-C , 72-H ) :   0.9959 B( 64-C , 73-H ) :   0.9942 B( 64-C , 74-H ) :   0.9944 
B( 75-C , 76-C ) :   0.9591 B( 75-C , 79-C ) :   0.9696 B( 75-C , 80-H ) :   0.9927 
B( 75-C , 81-H ) :   1.0002 B( 76-C , 77-C ) :   0.9752 B( 76-C , 82-H ) :   0.9907 
B( 76-C , 83-H ) :   0.9823 B( 77-C , 78-C ) :   0.9605 B( 77-C , 84-H ) :   0.9923 
B( 77-C , 85-H ) :   0.9914 B( 78-C , 79-C ) :   0.9748 B( 78-C , 86-H ) :   0.9941 
B( 78-C , 87-H ) :   0.9890 B( 79-C , 88-H ) :   0.9909 B( 79-C , 89-H ) :   0.9862 


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

Total SCF time: 0 days 0 hours 3 min 54 sec 

Total time                  ....     234.280 sec
Sum of individual times     ....     230.314 sec  ( 98.3%)

Fock matrix formation       ....     215.763 sec  ( 92.1%)
  Split-RI-J                ....      20.344 sec  (  9.4% of F)
  Chain of spheres X        ....     194.380 sec  ( 90.1% of F)
Diagonalization             ....       2.141 sec  (  0.9%)
Density matrix formation    ....       0.364 sec  (  0.2%)
Population analysis         ....       0.560 sec  (  0.2%)
Initial guess               ....       1.829 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.703 sec  (  0.7%)
SOSCF solution              ....       2.556 sec  (  1.1%)

Maximum memory used throughout the entire SCF-calculation: 279.2 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 (    0.142 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.993 sec)

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

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

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.737 sec)
  Aux angular momentum 1               ... done (    2.768 sec)
  Aux angular momentum 2               ... done (    2.934 sec)
  Aux angular momentum 3               ... done (    1.960 sec)
  Aux angular momentum 4               ... done (    0.867 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.515 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.821 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     7.156 sec

  Phase 2 completed in     8.609 sec
RI-Integral transformation completed in    19.134 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 =  1218.473 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.054707441 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                  ...    24186
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4114.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6347e-01 (   8.2 sec)
     CP-SCF ITERATION   1:   3.5070e-02 (   8.3 sec)
     CP-SCF ITERATION   2:   7.8734e-03 (   8.4 sec)
     CP-SCF ITERATION   3:   1.4927e-03 (   8.5 sec)
     CP-SCF ITERATION   4:   4.2698e-04 (   8.5 sec)
     CP-SCF ITERATION   5:   9.9053e-05 (   8.4 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                  ...   406760
Total number of batches                      ...     6402
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4520
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 :   -0.157287
   1 C :   -0.194936
   2 C :   -0.144579
   3 C :   -0.192563
   4 C :   -0.142375
   5 H :    0.094354
   6 H :    0.078134
   7 H :    0.095487
   8 H :    0.078610
   9 H :    0.084334
  10 H :    0.075714
  11 H :    0.084895
  12 H :    0.079251
  13 H :    0.075682
  14 H :    0.084120
  15 C :   -0.206111
  16 C :   -0.228259
  17 C :   -0.112617
  18 C :   -0.207578
  19 C :   -0.129342
  20 H :    0.089851
  21 H :    0.098640
  22 H :    0.077985
  23 H :    0.084911
  24 H :    0.088417
  25 H :    0.082250
  26 H :    0.087103
  27 H :    0.094835
  28 H :    0.086330
  29 H :    0.095358
  30 C :   -0.143706
  31 C :   -0.191790
  32 C :   -0.149131
  33 C :   -0.245140
  34 C :   -0.124821
  35 H :    0.073227
  36 H :    0.095933
  37 H :    0.088178
  38 H :    0.079841
  39 H :    0.078370
  40 H :    0.092202
  41 H :    0.088339
  42 H :    0.083228
  43 H :    0.085923
  44 H :    0.087408
  45 C :   -0.168686
  46 C :   -0.146075
  47 C :   -0.197021
  48 C :   -0.128331
  49 C :   -0.163993
  50 H :    0.059255
  51 H :    0.079949
  52 H :    0.075597
  53 H :    0.101272
  54 H :    0.076302
  55 H :    0.095240
  56 H :    0.087941
  57 H :    0.072494
  58 H :    0.074221
  59 H :    0.081268
  60 C :   -0.161191
  61 C :   -0.157317
  62 C :   -0.185776
  63 C :   -0.165666
  64 C :   -0.182495
  65 H :    0.096204
  66 H :    0.072618
  67 H :    0.102665
  68 H :    0.066679
  69 H :    0.071761
  70 H :    0.099168
  71 H :    0.085198
  72 H :    0.082400
  73 H :    0.090653
  74 H :    0.087023
  75 C :   -0.194619
  76 C :   -0.141077
  77 C :   -0.209819
  78 C :   -0.177213
  79 C :   -0.152812
  80 H :    0.082178
  81 H :    0.080812
  82 H :    0.082969
  83 H :    0.091770
  84 H :    0.091261
  85 H :    0.093593
  86 H :    0.085736
  87 H :    0.093295
  88 H :    0.085098
  89 H :    0.088796
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.225007
   1 C :   -0.231412
   2 C :   -0.257212
   3 C :   -0.248487
   4 C :   -0.249637
   5 H :    0.112573
   6 H :    0.120083
   7 H :    0.113893
   8 H :    0.124079
   9 H :    0.129277
  10 H :    0.126397
  11 H :    0.124636
  12 H :    0.124924
  13 H :    0.119456
  14 H :    0.117076
  15 C :   -0.240026
  16 C :   -0.250734
  17 C :   -0.249284
  18 C :   -0.253310
  19 C :   -0.233481
  20 H :    0.111846
  21 H :    0.123261
  22 H :    0.122839
  23 H :    0.115052
  24 H :    0.122665
  25 H :    0.132600
  26 H :    0.127362
  27 H :    0.123368
  28 H :    0.116871
  29 H :    0.132737
  30 C :   -0.261167
  31 C :   -0.251405
  32 C :   -0.249817
  33 C :   -0.239611
  34 C :   -0.233944
  35 H :    0.127348
  36 H :    0.130019
  37 H :    0.119905
  38 H :    0.126160
  39 H :    0.122441
  40 H :    0.126071
  41 H :    0.121282
  42 H :    0.117137
  43 H :    0.121381
  44 H :    0.125932
  45 C :   -0.262113
  46 C :   -0.232057
  47 C :   -0.232208
  48 C :   -0.253929
  49 C :   -0.249610
  50 H :    0.122159
  51 H :    0.120243
  52 H :    0.133603
  53 H :    0.114538
  54 H :    0.129408
  55 H :    0.115889
  56 H :    0.118395
  57 H :    0.125225
  58 H :    0.129657
  59 H :    0.120860
  60 C :   -0.243882
  61 C :   -0.246611
  62 C :   -0.253499
  63 C :   -0.238086
  64 C :   -0.225870
  65 H :    0.118561
  66 H :    0.122905
  67 H :    0.120295
  68 H :    0.129237
  69 H :    0.127034
  70 H :    0.120497
  71 H :    0.117796
  72 H :    0.113172
  73 H :    0.116703
  74 H :    0.117006
  75 C :   -0.260222
  76 C :   -0.236788
  77 C :   -0.231148
  78 C :   -0.245531
  79 C :   -0.240629
  80 H :    0.121067
  81 H :    0.113857
  82 H :    0.123751
  83 H :    0.126916
  84 H :    0.123666
  85 H :    0.114373
  86 H :    0.122060
  87 H :    0.114807
  88 H :    0.125850
  89 H :    0.128517

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774607  s :     2.774607
      pz      :     0.994441  p :     3.001427
      px      :     1.011395
      py      :     0.995591
      dz2     :     0.082051  d :     0.404604
      dxz     :     0.087556
      dyz     :     0.087922
      dx2y2   :     0.105397
      dxy     :     0.041677
      f0      :     0.009627  f :     0.044369
      f+1     :     0.005212
      f-1     :     0.004808
      f+2     :     0.006478
      f-2     :     0.008058
      f+3     :     0.004390
      f-3     :     0.005796
  1 C s       :     2.782307  s :     2.782307
      pz      :     0.993487  p :     3.003690
      px      :     1.014669
      py      :     0.995534
      dz2     :     0.077396  d :     0.401771
      dxz     :     0.064219
      dyz     :     0.093579
      dx2y2   :     0.085643
      dxy     :     0.080934
      f0      :     0.004004  f :     0.043644
      f+1     :     0.006488
      f-1     :     0.007676
      f+2     :     0.005836
      f-2     :     0.007472
      f+3     :     0.004655
      f-3     :     0.007513
  2 C s       :     2.772305  s :     2.772305
      pz      :     1.006447  p :     3.002026
      px      :     1.004302
      py      :     0.991276
      dz2     :     0.097696  d :     0.434634
      dxz     :     0.112556
      dyz     :     0.067943
      dx2y2   :     0.095705
      dxy     :     0.060734
      f0      :     0.008202  f :     0.048247
      f+1     :     0.005964
      f-1     :     0.010024
      f+2     :     0.007190
      f-2     :     0.005687
      f+3     :     0.006874
      f-3     :     0.004307
  3 C s       :     2.777226  s :     2.777226
      pz      :     0.993856  p :     2.985295
      px      :     0.994039
      py      :     0.997400
      dz2     :     0.095152  d :     0.437859
      dxz     :     0.061046
      dyz     :     0.121678
      dx2y2   :     0.099697
      dxy     :     0.060286
      f0      :     0.007990  f :     0.048106
      f+1     :     0.008212
      f-1     :     0.007352
      f+2     :     0.004389
      f-2     :     0.007944
      f+3     :     0.007232
      f-3     :     0.004986
  4 C s       :     2.756708  s :     2.756708
      pz      :     1.004877  p :     3.012661
      px      :     1.005070
      py      :     1.002714
      dz2     :     0.098696  d :     0.431163
      dxz     :     0.085724
      dyz     :     0.061036
      dx2y2   :     0.074998
      dxy     :     0.110709
      f0      :     0.005364  f :     0.049104
      f+1     :     0.009105
      f-1     :     0.005742
      f+2     :     0.009082
      f-2     :     0.005290
      f+3     :     0.005562
      f-3     :     0.008958
  5 H s       :     0.818017  s :     0.818017
      pz      :     0.017635  p :     0.069410
      px      :     0.015378
      py      :     0.036398
  6 H s       :     0.811712  s :     0.811712
      pz      :     0.019305  p :     0.068205
      px      :     0.032718
      py      :     0.016182
  7 H s       :     0.817332  s :     0.817332
      pz      :     0.016038  p :     0.068776
      px      :     0.035297
      py      :     0.017440
  8 H s       :     0.813420  s :     0.813420
      pz      :     0.028367  p :     0.062500
      px      :     0.015607
      py      :     0.018526
  9 H s       :     0.812160  s :     0.812160
      pz      :     0.012519  p :     0.058563
      px      :     0.013946
      py      :     0.032097
 10 H s       :     0.809686  s :     0.809686
      pz      :     0.020952  p :     0.063917
      px      :     0.029433
      py      :     0.013532
 11 H s       :     0.816686  s :     0.816686
      pz      :     0.022657  p :     0.058678
      px      :     0.015032
      py      :     0.020988
 12 H s       :     0.814530  s :     0.814530
      pz      :     0.012735  p :     0.060546
      px      :     0.035241
      py      :     0.012570
 13 H s       :     0.808872  s :     0.808872
      pz      :     0.032242  p :     0.071672
      px      :     0.022431
      py      :     0.016999
 14 H s       :     0.815529  s :     0.815529
      pz      :     0.014899  p :     0.067394
      px      :     0.028695
      py      :     0.023800
 15 C s       :     2.768463  s :     2.768463
      pz      :     1.007218  p :     3.015890
      px      :     1.009018
      py      :     0.999654
      dz2     :     0.088668  d :     0.411382
      dxz     :     0.048159
      dyz     :     0.113100
      dx2y2   :     0.100418
      dxy     :     0.061037
      f0      :     0.005520  f :     0.044290
      f+1     :     0.007448
      f-1     :     0.007708
      f+2     :     0.005097
      f-2     :     0.006694
      f+3     :     0.006550
      f-3     :     0.005275
 16 C s       :     2.790020  s :     2.790020
      pz      :     1.002231  p :     2.991350
      px      :     1.001288
      py      :     0.987831
      dz2     :     0.106496  d :     0.425128
      dxz     :     0.077413
      dyz     :     0.057245
      dx2y2   :     0.068407
      dxy     :     0.115566
      f0      :     0.005108  f :     0.044235
      f+1     :     0.007926
      f-1     :     0.005220
      f+2     :     0.006698
      f-2     :     0.006202
      f+3     :     0.005905
      f-3     :     0.007176
 17 C s       :     2.780216  s :     2.780216
      pz      :     0.998467  p :     3.001834
      px      :     1.003408
      py      :     0.999960
      dz2     :     0.081406  d :     0.420220
      dxz     :     0.114942
      dyz     :     0.080529
      dx2y2   :     0.092413
      dxy     :     0.050930
      f0      :     0.008725  f :     0.047015
      f+1     :     0.007176
      f-1     :     0.004634
      f+2     :     0.007630
      f-2     :     0.009663
      f+3     :     0.003452
      f-3     :     0.005734
 18 C s       :     2.780668  s :     2.780668
      pz      :     0.989525  p :     2.990030
      px      :     1.002356
      py      :     0.998150
      dz2     :     0.063624  d :     0.438082
      dxz     :     0.118922
      dyz     :     0.099443
      dx2y2   :     0.064644
      dxy     :     0.091450
      f0      :     0.006412  f :     0.044530
      f+1     :     0.004876
      f-1     :     0.008469
      f+2     :     0.006506
      f-2     :     0.007050
      f+3     :     0.004191
      f-3     :     0.007027
 19 C s       :     2.781100  s :     2.781100
      pz      :     1.002139  p :     3.005559
      px      :     1.010511
      py      :     0.992909
      dz2     :     0.082694  d :     0.402639
      dxz     :     0.090392
      dyz     :     0.084861
      dx2y2   :     0.050537
      dxy     :     0.094156
      f0      :     0.007089  f :     0.044184
      f+1     :     0.004359
      f-1     :     0.008438
      f+2     :     0.009148
      f-2     :     0.005404
      f+3     :     0.005522
      f-3     :     0.004222
 20 H s       :     0.815980  s :     0.815980
      pz      :     0.029393  p :     0.072174
      px      :     0.017825
      py      :     0.024955
 21 H s       :     0.810607  s :     0.810607
      pz      :     0.014582  p :     0.066132
      px      :     0.037325
      py      :     0.014224
 22 H s       :     0.820116  s :     0.820116
      pz      :     0.011861  p :     0.057045
      px      :     0.022846
      py      :     0.022338
 23 H s       :     0.820769  s :     0.820769
      pz      :     0.032451  p :     0.064179
      px      :     0.018035
      py      :     0.013694
 24 H s       :     0.810235  s :     0.810235
      pz      :     0.016599  p :     0.067100
      px      :     0.014000
      py      :     0.036501
 25 H s       :     0.807048  s :     0.807048
      pz      :     0.019919  p :     0.060352
      px      :     0.026377
      py      :     0.014056
 26 H s       :     0.808115  s :     0.808115
      pz      :     0.019890  p :     0.064523
      px      :     0.023877
      py      :     0.020756
 27 H s       :     0.815860  s :     0.815860
      pz      :     0.022988  p :     0.060772
      px      :     0.025168
      py      :     0.012616
 28 H s       :     0.812552  s :     0.812552
      pz      :     0.025561  p :     0.070577
      px      :     0.028812
      py      :     0.016204
 29 H s       :     0.808210  s :     0.808210
      pz      :     0.010812  p :     0.059053
      px      :     0.021738
      py      :     0.026503
 30 C s       :     2.765709  s :     2.765709
      pz      :     0.999789  p :     3.005903
      px      :     0.997754
      py      :     1.008361
      dz2     :     0.109646  d :     0.439593
      dxz     :     0.098549
      dyz     :     0.078711
      dx2y2   :     0.071874
      dxy     :     0.080812
      f0      :     0.007676  f :     0.049961
      f+1     :     0.011734
      f-1     :     0.007149
      f+2     :     0.007431
      f-2     :     0.005043
      f+3     :     0.004180
      f-3     :     0.006749
 31 C s       :     2.778632  s :     2.778632
      pz      :     0.994198  p :     2.994276
      px      :     0.996594
      py      :     1.003484
      dz2     :     0.091806  d :     0.431670
      dxz     :     0.115451
      dyz     :     0.080842
      dx2y2   :     0.089781
      dxy     :     0.053790
      f0      :     0.007931  f :     0.046827
      f+1     :     0.008495
      f-1     :     0.008013
      f+2     :     0.005730
      f-2     :     0.006333
      f+3     :     0.004372
      f-3     :     0.005953
 32 C s       :     2.786299  s :     2.786299
      pz      :     0.992153  p :     3.004204
      px      :     1.001359
      py      :     1.010693
      dz2     :     0.064128  d :     0.414232
      dxz     :     0.095437
      dyz     :     0.104456
      dx2y2   :     0.074620
      dxy     :     0.075590
      f0      :     0.008983  f :     0.045081
      f+1     :     0.007656
      f-1     :     0.004013
      f+2     :     0.006267
      f-2     :     0.005884
      f+3     :     0.008122
      f-3     :     0.004157
 33 C s       :     2.802158  s :     2.802158
      pz      :     0.991229  p :     3.004126
      px      :     0.994886
      py      :     1.018011
      dz2     :     0.106300  d :     0.392881
      dxz     :     0.088195
      dyz     :     0.061877
      dx2y2   :     0.089470
      dxy     :     0.047038
      f0      :     0.006102  f :     0.040446
      f+1     :     0.007442
      f-1     :     0.007370
      f+2     :     0.005696
      f-2     :     0.006854
      f+3     :     0.002130
      f-3     :     0.004852
 34 C s       :     2.781935  s :     2.781935
      pz      :     0.989246  p :     2.998518
      px      :     0.999672
      py      :     1.009600
      dz2     :     0.055394  d :     0.408335
      dxz     :     0.100063
      dyz     :     0.093968
      dx2y2   :     0.076291
      dxy     :     0.082620
      f0      :     0.006931  f :     0.045157
      f+1     :     0.010048
      f-1     :     0.003115
      f+2     :     0.006578
      f-2     :     0.005370
      f+3     :     0.008242
      f-3     :     0.004873
 35 H s       :     0.802800  s :     0.802800
      pz      :     0.018550  p :     0.069852
      px      :     0.015889
      py      :     0.035412
 36 H s       :     0.813176  s :     0.813176
      pz      :     0.012266  p :     0.056804
      px      :     0.025736
      py      :     0.018802
 37 H s       :     0.816406  s :     0.816406
      pz      :     0.020055  p :     0.063688
      px      :     0.026193
      py      :     0.017439
 38 H s       :     0.814265  s :     0.814265
      pz      :     0.013884  p :     0.059575
      px      :     0.013013
      py      :     0.032678
 39 H s       :     0.813592  s :     0.813592
      pz      :     0.020162  p :     0.063967
      px      :     0.014503
      py      :     0.029302
 40 H s       :     0.814081  s :     0.814081
      pz      :     0.018658  p :     0.059848
      px      :     0.017555
      py      :     0.023635
 41 H s       :     0.818199  s :     0.818199
      pz      :     0.012028  p :     0.060519
      px      :     0.013314
      py      :     0.035177
 42 H s       :     0.819358  s :     0.819358
      pz      :     0.012985  p :     0.063505
      px      :     0.033895
      py      :     0.016625
 43 H s       :     0.811546  s :     0.811546
      pz      :     0.022563  p :     0.067074
      px      :     0.015252
      py      :     0.029258
 44 H s       :     0.811458  s :     0.811458
      pz      :     0.017450  p :     0.062610
      px      :     0.018011
      py      :     0.027149
 45 C s       :     2.763579  s :     2.763579
      pz      :     0.999567  p :     2.999197
      px      :     1.007388
      py      :     0.992242
      dz2     :     0.091586  d :     0.448762
      dxz     :     0.085447
      dyz     :     0.063349
      dx2y2   :     0.115215
      dxy     :     0.093166
      f0      :     0.006374  f :     0.050575
      f+1     :     0.007234
      f-1     :     0.002854
      f+2     :     0.007288
      f-2     :     0.008947
      f+3     :     0.010035
      f-3     :     0.007843
 46 C s       :     2.780868  s :     2.780868
      pz      :     0.993330  p :     2.998088
      px      :     1.012672
      py      :     0.992086
      dz2     :     0.079079  d :     0.406994
      dxz     :     0.055965
      dyz     :     0.085009
      dx2y2   :     0.086266
      dxy     :     0.100675
      f0      :     0.004902  f :     0.046108
      f+1     :     0.003837
      f-1     :     0.007575
      f+2     :     0.005145
      f-2     :     0.007675
      f+3     :     0.008354
      f-3     :     0.008620
 47 C s       :     2.783762  s :     2.783762
      pz      :     1.001300  p :     2.991144
      px      :     1.005301
      py      :     0.984543
      dz2     :     0.059610  d :     0.412246
      dxz     :     0.098909
      dyz     :     0.078460
      dx2y2   :     0.091494
      dxy     :     0.083773
      f0      :     0.004247  f :     0.045056
      f+1     :     0.007642
      f-1     :     0.005697
      f+2     :     0.007867
      f-2     :     0.004151
      f+3     :     0.006205
      f-3     :     0.009247
 48 C s       :     2.748318  s :     2.748318
      pz      :     1.005339  p :     3.008702
      px      :     0.999898
      py      :     1.003465
      dz2     :     0.094455  d :     0.444634
      dxz     :     0.071981
      dyz     :     0.059656
      dx2y2   :     0.105323
      dxy     :     0.113219
      f0      :     0.007484  f :     0.052276
      f+1     :     0.004299
      f-1     :     0.004330
      f+2     :     0.009156
      f-2     :     0.007172
      f+3     :     0.009601
      f-3     :     0.010233
 49 C s       :     2.758720  s :     2.758720
      pz      :     1.000027  p :     2.991224
      px      :     0.989467
      py      :     1.001730
      dz2     :     0.055070  d :     0.448192
      dxz     :     0.097725
      dyz     :     0.103732
      dx2y2   :     0.097672
      dxy     :     0.093993
      f0      :     0.004123  f :     0.051475
      f+1     :     0.006289
      f-1     :     0.010124
      f+2     :     0.006951
      f-2     :     0.005611
      f+3     :     0.009658
      f-3     :     0.008719
 50 H s       :     0.815786  s :     0.815786
      pz      :     0.017514  p :     0.062055
      px      :     0.013673
      py      :     0.030868
 51 H s       :     0.815501  s :     0.815501
      pz      :     0.034585  p :     0.064256
      px      :     0.015246
      py      :     0.014424
 52 H s       :     0.806112  s :     0.806112
      pz      :     0.030848  p :     0.060284
      px      :     0.012519
      py      :     0.016918
 53 H s       :     0.816214  s :     0.816214
      pz      :     0.017211  p :     0.069249
      px      :     0.030345
      py      :     0.021692
 54 H s       :     0.810360  s :     0.810360
      pz      :     0.021975  p :     0.060232
      px      :     0.013026
      py      :     0.025231
 55 H s       :     0.817488  s :     0.817488
      pz      :     0.031713  p :     0.066622
      px      :     0.020047
      py      :     0.014863
 56 H s       :     0.812353  s :     0.812353
      pz      :     0.019732  p :     0.069252
      px      :     0.020581
      py      :     0.028939
 57 H s       :     0.806667  s :     0.806667
      pz      :     0.036120  p :     0.068108
      px      :     0.015961
      py      :     0.016027
 58 H s       :     0.809667  s :     0.809667
      pz      :     0.022642  p :     0.060676
      px      :     0.024207
      py      :     0.013827
 59 H s       :     0.811968  s :     0.811968
      pz      :     0.026468  p :     0.067172
      px      :     0.016962
      py      :     0.023742
 60 C s       :     2.776827  s :     2.776827
      pz      :     0.995996  p :     3.004164
      px      :     1.010898
      py      :     0.997270
      dz2     :     0.100683  d :     0.417528
      dxz     :     0.069801
      dyz     :     0.101384
      dx2y2   :     0.102770
      dxy     :     0.042889
      f0      :     0.008191  f :     0.045364
      f+1     :     0.006858
      f-1     :     0.007654
      f+2     :     0.005612
      f-2     :     0.007557
      f+3     :     0.006162
      f-3     :     0.003330
 61 C s       :     2.784236  s :     2.784236
      pz      :     0.992444  p :     2.991777
      px      :     1.001072
      py      :     0.998261
      dz2     :     0.054412  d :     0.424685
      dxz     :     0.110448
      dyz     :     0.101857
      dx2y2   :     0.080162
      dxy     :     0.077806
      f0      :     0.006063  f :     0.045914
      f+1     :     0.003354
      f-1     :     0.009822
      f+2     :     0.006960
      f-2     :     0.007427
      f+3     :     0.004720
      f-3     :     0.007568
 62 C s       :     2.771200  s :     2.771200
      pz      :     1.002531  p :     3.001167
      px      :     1.002505
      py      :     0.996132
      dz2     :     0.091474  d :     0.433915
      dxz     :     0.083963
      dyz     :     0.102464
      dx2y2   :     0.039828
      dxy     :     0.116186
      f0      :     0.008910  f :     0.047218
      f+1     :     0.004644
      f-1     :     0.008825
      f+2     :     0.007757
      f-2     :     0.006572
      f+3     :     0.004167
      f-3     :     0.006343
 63 C s       :     2.761567  s :     2.761567
      pz      :     1.003853  p :     3.015786
      px      :     1.021180
      py      :     0.990754
      dz2     :     0.095712  d :     0.415318
      dxz     :     0.047194
      dyz     :     0.112558
      dx2y2   :     0.097869
      dxy     :     0.061985
      f0      :     0.006701  f :     0.045415
      f+1     :     0.007090
      f-1     :     0.007732
      f+2     :     0.005174
      f-2     :     0.007021
      f+3     :     0.006691
      f-3     :     0.005007
 64 C s       :     2.782396  s :     2.782396
      pz      :     0.995683  p :     3.003056
      px      :     1.017404
      py      :     0.989969
      dz2     :     0.081981  d :     0.397988
      dxz     :     0.099933
      dyz     :     0.072997
      dx2y2   :     0.061083
      dxy     :     0.081994
      f0      :     0.007784  f :     0.042429
      f+1     :     0.005721
      f-1     :     0.006446
      f+2     :     0.007427
      f-2     :     0.004526
      f+3     :     0.005007
      f-3     :     0.005518
 65 H s       :     0.816358  s :     0.816358
      pz      :     0.016246  p :     0.065082
      px      :     0.016156
      py      :     0.032680
 66 H s       :     0.811613  s :     0.811613
      pz      :     0.015397  p :     0.065482
      px      :     0.035827
      py      :     0.014257
 67 H s       :     0.816094  s :     0.816094
      pz      :     0.019796  p :     0.063611
      px      :     0.029418
      py      :     0.014397
 68 H s       :     0.814645  s :     0.814645
      pz      :     0.019605  p :     0.056118
      px      :     0.022250
      py      :     0.014263
 69 H s       :     0.810594  s :     0.810594
      pz      :     0.014216  p :     0.062372
      px      :     0.027008
      py      :     0.021148
 70 H s       :     0.814815  s :     0.814815
      pz      :     0.019632  p :     0.064688
      px      :     0.024374
      py      :     0.020682
 71 H s       :     0.813512  s :     0.813512
      pz      :     0.029156  p :     0.068692
      px      :     0.016122
      py      :     0.023414
 72 H s       :     0.811681  s :     0.811681
      pz      :     0.018242  p :     0.075146
      px      :     0.039471
      py      :     0.017433
 73 H s       :     0.816728  s :     0.816728
      pz      :     0.026651  p :     0.066569
      px      :     0.025534
      py      :     0.014384
 74 H s       :     0.817626  s :     0.817626
      pz      :     0.015816  p :     0.065368
      px      :     0.022949
      py      :     0.026603
 75 C s       :     2.775510  s :     2.775510
      pz      :     0.993469  p :     3.005672
      px      :     0.995989
      py      :     1.016213
      dz2     :     0.096058  d :     0.433061
      dxz     :     0.088792
      dyz     :     0.085117
      dx2y2   :     0.055378
      dxy     :     0.107717
      f0      :     0.007281  f :     0.045979
      f+1     :     0.009969
      f-1     :     0.005334
      f+2     :     0.006339
      f-2     :     0.005343
      f+3     :     0.007089
      f-3     :     0.004625
 76 C s       :     2.792761  s :     2.792761
      pz      :     0.994842  p :     3.007516
      px      :     0.997583
      py      :     1.015091
      dz2     :     0.089712  d :     0.393433
      dxz     :     0.090057
      dyz     :     0.040382
      dx2y2   :     0.103612
      dxy     :     0.069670
      f0      :     0.003875  f :     0.043078
      f+1     :     0.007009
      f-1     :     0.005761
      f+2     :     0.005428
      f-2     :     0.007850
      f+3     :     0.005939
      f-3     :     0.007217
 77 C s       :     2.803334  s :     2.803334
      pz      :     0.995375  p :     3.001290
      px      :     0.985647
      py      :     1.020269
      dz2     :     0.081598  d :     0.387206
      dxz     :     0.093324
      dyz     :     0.069492
      dx2y2   :     0.038059
      dxy     :     0.104733
      f0      :     0.008014  f :     0.039319
      f+1     :     0.005864
      f-1     :     0.003787
      f+2     :     0.006774
      f-2     :     0.005663
      f+3     :     0.005388
      f-3     :     0.003828
 78 C s       :     2.780404  s :     2.780404
      pz      :     0.990803  p :     3.013318
      px      :     0.999355
      py      :     1.023160
      dz2     :     0.085476  d :     0.408048
      dxz     :     0.092749
      dyz     :     0.067929
      dx2y2   :     0.084796
      dxy     :     0.077099
      f0      :     0.005442  f :     0.043760
      f+1     :     0.007446
      f-1     :     0.006154
      f+2     :     0.006931
      f-2     :     0.005735
      f+3     :     0.005262
      f-3     :     0.006791
 79 C s       :     2.788622  s :     2.788622
      pz      :     0.997482  p :     2.996653
      px      :     0.996931
      py      :     1.002239
      dz2     :     0.091034  d :     0.410472
      dxz     :     0.091026
      dyz     :     0.077652
      dx2y2   :     0.063159
      dxy     :     0.087601
      f0      :     0.007523  f :     0.044882
      f+1     :     0.008543
      f-1     :     0.005850
      f+2     :     0.006589
      f-2     :     0.005112
      f+3     :     0.006550
      f-3     :     0.004715
 80 H s       :     0.817515  s :     0.817515
      pz      :     0.019441  p :     0.061419
      px      :     0.016419
      py      :     0.025558
 81 H s       :     0.816696  s :     0.816696
      pz      :     0.015836  p :     0.069447
      px      :     0.026797
      py      :     0.026814
 82 H s       :     0.810812  s :     0.810812
      pz      :     0.013126  p :     0.065437
      px      :     0.015080
      py      :     0.037231
 83 H s       :     0.811506  s :     0.811506
      pz      :     0.031709  p :     0.061579
      px      :     0.013971
      py      :     0.015899
 84 H s       :     0.817851  s :     0.817851
      pz      :     0.012576  p :     0.058484
      px      :     0.020350
      py      :     0.025557
 85 H s       :     0.818276  s :     0.818276
      pz      :     0.018024  p :     0.067351
      px      :     0.024361
      py      :     0.024966
 86 H s       :     0.813759  s :     0.813759
      pz      :     0.029352  p :     0.064181
      px      :     0.014446
      py      :     0.020383
 87 H s       :     0.816802  s :     0.816802
      pz      :     0.016383  p :     0.068391
      px      :     0.016562
      py      :     0.035447
 88 H s       :     0.811669  s :     0.811669
      pz      :     0.021817  p :     0.062481
      px      :     0.016073
      py      :     0.024591
 89 H s       :     0.812217  s :     0.812217
      pz      :     0.012013  p :     0.059266
      px      :     0.016496
      py      :     0.030757


                      *****************************
                      * 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      6.1573     6.0000    -0.1573     4.0165     3.6955     0.3209
  1 C      6.1949     6.0000    -0.1949     4.0252     3.7004     0.3249
  2 C      6.1446     6.0000    -0.1446     3.9785     3.6594     0.3191
  3 C      6.1926     6.0000    -0.1926     4.0070     3.6836     0.3234
  4 C      6.1424     6.0000    -0.1424     4.0028     3.6912     0.3116
  5 H      0.9056     1.0000     0.0944     0.9872     0.9376     0.0497
  6 H      0.9219     1.0000     0.0781     0.9865     0.9355     0.0510
  7 H      0.9045     1.0000     0.0955     0.9834     0.9333     0.0501
  8 H      0.9214     1.0000     0.0786     0.9883     0.9342     0.0541
  9 H      0.9157     1.0000     0.0843     0.9878     0.9334     0.0543
 10 H      0.9243     1.0000     0.0757     0.9977     0.9452     0.0526
 11 H      0.9151     1.0000     0.0849     0.9806     0.9268     0.0537
 12 H      0.9207     1.0000     0.0793     0.9853     0.9315     0.0538
 13 H      0.9243     1.0000     0.0757     0.9909     0.9414     0.0495
 14 H      0.9159     1.0000     0.0841     0.9882     0.9371     0.0510
 15 C      6.2061     6.0000    -0.2061     4.0468     3.7222     0.3246
 16 C      6.2283     6.0000    -0.2283     3.9945     3.6592     0.3353
 17 C      6.1126     6.0000    -0.1126     3.9860     3.6669     0.3191
 18 C      6.2076     6.0000    -0.2076     4.0263     3.6963     0.3300
 19 C      6.1293     6.0000    -0.1293     4.0165     3.6909     0.3256
 20 H      0.9101     1.0000     0.0899     0.9882     0.9374     0.0508
 21 H      0.9014     1.0000     0.0986     0.9877     0.9367     0.0510
 22 H      0.9220     1.0000     0.0780     0.9839     0.9279     0.0559
 23 H      0.9151     1.0000     0.0849     0.9835     0.9305     0.0529
 24 H      0.9116     1.0000     0.0884     0.9948     0.9443     0.0504
 25 H      0.9177     1.0000     0.0823     0.9901     0.9363     0.0538
 26 H      0.9129     1.0000     0.0871     0.9851     0.9327     0.0524
 27 H      0.9052     1.0000     0.0948     0.9813     0.9277     0.0536
 28 H      0.9137     1.0000     0.0863     0.9897     0.9397     0.0500
 29 H      0.9046     1.0000     0.0954     0.9889     0.9348     0.0540
 30 C      6.1437     6.0000    -0.1437     4.0215     3.7077     0.3138
 31 C      6.1918     6.0000    -0.1918     4.0072     3.6839     0.3233
 32 C      6.1491     6.0000    -0.1491     3.9610     3.6393     0.3217
 33 C      6.2451     6.0000    -0.2451     4.0066     3.6699     0.3367
 34 C      6.1248     6.0000    -0.1248     4.0068     3.6880     0.3188
 35 H      0.9268     1.0000     0.0732     0.9915     0.9406     0.0510
 36 H      0.9041     1.0000     0.0959     0.9809     0.9279     0.0529
 37 H      0.9118     1.0000     0.0882     0.9852     0.9330     0.0521
 38 H      0.9202     1.0000     0.0798     0.9816     0.9272     0.0544
 39 H      0.9216     1.0000     0.0784     0.9955     0.9426     0.0529
 40 H      0.9078     1.0000     0.0922     0.9837     0.9304     0.0533
 41 H      0.9117     1.0000     0.0883     0.9804     0.9258     0.0546
 42 H      0.9168     1.0000     0.0832     0.9908     0.9363     0.0545
 43 H      0.9141     1.0000     0.0859     0.9916     0.9409     0.0507
 44 H      0.9126     1.0000     0.0874     0.9839     0.9322     0.0518
 45 C      6.1687     6.0000    -0.1687     3.9880     3.6696     0.3184
 46 C      6.1461     6.0000    -0.1461     3.9966     3.6761     0.3205
 47 C      6.1970     6.0000    -0.1970     4.0119     3.6870     0.3249
 48 C      6.1283     6.0000    -0.1283     3.9903     3.6835     0.3068
 49 C      6.1640     6.0000    -0.1640     3.9885     3.6728     0.3157
 50 H      0.9407     1.0000     0.0593     0.9980     0.9432     0.0549
 51 H      0.9201     1.0000     0.0799     0.9858     0.9340     0.0517
 52 H      0.9244     1.0000     0.0756     0.9865     0.9325     0.0540
 53 H      0.8987     1.0000     0.1013     0.9857     0.9370     0.0486
 54 H      0.9237     1.0000     0.0763     0.9856     0.9308     0.0547
 55 H      0.9048     1.0000     0.0952     0.9849     0.9343     0.0506
 56 H      0.9121     1.0000     0.0879     0.9849     0.9363     0.0487
 57 H      0.9275     1.0000     0.0725     0.9919     0.9413     0.0506
 58 H      0.9258     1.0000     0.0742     0.9875     0.9336     0.0540
 59 H      0.9187     1.0000     0.0813     0.9916     0.9403     0.0513
 60 C      6.1612     6.0000    -0.1612     4.0092     3.6902     0.3190
 61 C      6.1573     6.0000    -0.1573     4.0057     3.6821     0.3236
 62 C      6.1858     6.0000    -0.1858     4.0116     3.6918     0.3198
 63 C      6.1657     6.0000    -0.1657     3.9992     3.6836     0.3156
 64 C      6.1825     6.0000    -0.1825     4.0083     3.6839     0.3243
 65 H      0.9038     1.0000     0.0962     0.9821     0.9316     0.0506
 66 H      0.9274     1.0000     0.0726     0.9881     0.9353     0.0528
 67 H      0.8973     1.0000     0.1027     0.9817     0.9312     0.0505
 68 H      0.9333     1.0000     0.0667     0.9861     0.9296     0.0565
 69 H      0.9282     1.0000     0.0718     0.9865     0.9328     0.0537
 70 H      0.9008     1.0000     0.0992     0.9827     0.9319     0.0508
 71 H      0.9148     1.0000     0.0852     0.9821     0.9319     0.0501
 72 H      0.9176     1.0000     0.0824     0.9895     0.9407     0.0488
 73 H      0.9093     1.0000     0.0907     0.9833     0.9321     0.0512
 74 H      0.9130     1.0000     0.0870     0.9869     0.9349     0.0520
 75 C      6.1946     6.0000    -0.1946     3.9951     3.6726     0.3225
 76 C      6.1411     6.0000    -0.1411     3.9792     3.6557     0.3235
 77 C      6.2098     6.0000    -0.2098     4.0123     3.6793     0.3330
 78 C      6.1772     6.0000    -0.1772     3.9938     3.6735     0.3203
 79 C      6.1528     6.0000    -0.1528     4.0008     3.6793     0.3215
 80 H      0.9178     1.0000     0.0822     0.9822     0.9285     0.0537
 81 H      0.9192     1.0000     0.0808     0.9854     0.9344     0.0511
 82 H      0.9170     1.0000     0.0830     0.9926     0.9406     0.0520
 83 H      0.9082     1.0000     0.0918     0.9870     0.9344     0.0525
 84 H      0.9087     1.0000     0.0913     0.9831     0.9278     0.0553
 85 H      0.9064     1.0000     0.0936     0.9848     0.9332     0.0517
 86 H      0.9143     1.0000     0.0857     0.9850     0.9326     0.0524
 87 H      0.9067     1.0000     0.0933     0.9854     0.9352     0.0503
 88 H      0.9149     1.0000     0.0851     0.9856     0.9333     0.0522
 89 H      0.9112     1.0000     0.0888     0.9871     0.9339     0.0533

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9082 B(  0-C ,  4-C ) :   0.9145 B(  0-C ,  5-H ) :   0.9452 
B(  0-C ,  6-H ) :   0.9585 B(  1-C ,  2-C ) :   0.9111 B(  1-C ,  7-H ) :   0.9480 
B(  1-C ,  8-H ) :   0.9482 B(  2-C ,  3-C ) :   0.9017 B(  2-C ,  9-H ) :   0.9438 
B(  2-C , 10-H ) :   0.9518 B(  3-C ,  4-C ) :   0.9080 B(  3-C , 11-H ) :   0.9520 
B(  3-C , 12-H ) :   0.9519 B(  4-C , 13-H ) :   0.9601 B(  4-C , 14-H ) :   0.9460 
B( 15-C , 16-C ) :   0.9073 B( 15-C , 19-C ) :   0.9159 B( 15-C , 20-H ) :   0.9615 
B( 15-C , 21-H ) :   0.9577 B( 16-C , 17-C ) :   0.8970 B( 16-C , 22-H ) :   0.9475 
B( 16-C , 23-H ) :   0.9499 B( 17-C , 18-C ) :   0.9253 B( 17-C , 24-H ) :   0.9462 
B( 17-C , 25-H ) :   0.9431 B( 18-C , 19-C ) :   0.9104 B( 18-C , 26-H ) :   0.9492 
B( 18-C , 27-H ) :   0.9453 B( 19-C , 28-H ) :   0.9570 B( 19-C , 29-H ) :   0.9390 
B( 30-C , 31-C ) :   0.9133 B( 30-C , 34-C ) :   0.9322 B( 30-C , 35-H ) :   0.9568 
B( 30-C , 36-H ) :   0.9353 B( 31-C , 32-C ) :   0.8986 B( 31-C , 37-H ) :   0.9498 
B( 31-C , 38-H ) :   0.9538 B( 32-C , 33-C ) :   0.8976 B( 32-C , 39-H ) :   0.9508 
B( 32-C , 40-H ) :   0.9446 B( 33-C , 34-C ) :   0.8961 B( 33-C , 41-H ) :   0.9478 
B( 33-C , 42-H ) :   0.9473 B( 34-C , 43-H ) :   0.9472 B( 34-C , 44-H ) :   0.9473 
B( 45-C , 46-C ) :   0.9047 B( 45-C , 49-C ) :   0.8962 B( 45-C , 50-H ) :   0.9533 
B( 45-C , 51-H ) :   0.9529 B( 46-C , 47-C ) :   0.9035 B( 46-C , 52-H ) :   0.9560 
B( 46-C , 53-H ) :   0.9428 B( 47-C , 48-C ) :   0.9062 B( 47-C , 54-H ) :   0.9571 
B( 47-C , 55-H ) :   0.9457 B( 48-C , 49-C ) :   0.9062 B( 48-C , 56-H ) :   0.9527 
B( 48-C , 57-H ) :   0.9551 B( 49-C , 58-H ) :   0.9512 B( 49-C , 59-H ) :   0.9538 
B( 60-C , 61-C ) :   0.9121 B( 60-C , 64-C ) :   0.9149 B( 60-C , 65-H ) :   0.9464 
B( 60-C , 66-H ) :   0.9562 B( 61-C , 62-C ) :   0.9123 B( 61-C , 67-H ) :   0.9487 
B( 61-C , 68-H ) :   0.9463 B( 62-C , 63-C ) :   0.9150 B( 62-C , 69-H ) :   0.9518 
B( 62-C , 70-H ) :   0.9465 B( 63-C , 64-C ) :   0.8912 B( 63-C , 71-H ) :   0.9511 
B( 63-C , 72-H ) :   0.9577 B( 64-C , 73-H ) :   0.9534 B( 64-C , 74-H ) :   0.9532 
B( 75-C , 76-C ) :   0.8972 B( 75-C , 79-C ) :   0.9059 B( 75-C , 80-H ) :   0.9502 
B( 75-C , 81-H ) :   0.9599 B( 76-C , 77-C ) :   0.9080 B( 76-C , 82-H ) :   0.9496 
B( 76-C , 83-H ) :   0.9404 B( 77-C , 78-C ) :   0.8968 B( 77-C , 84-H ) :   0.9477 
B( 77-C , 85-H ) :   0.9504 B( 78-C , 79-C ) :   0.9121 B( 78-C , 86-H ) :   0.9524 
B( 78-C , 87-H ) :   0.9494 B( 79-C , 88-H ) :   0.9493 B( 79-C , 89-H ) :   0.9437 



                *******************************************
                * 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 :   -0.211865
   1 C :   -0.237231
   2 C :   -0.203371
   3 C :   -0.232589
   4 C :   -0.200113
   5 H :    0.117706
   6 H :    0.104215
   7 H :    0.117687
   8 H :    0.103673
   9 H :    0.109885
  10 H :    0.105608
  11 H :    0.108238
  12 H :    0.104957
  13 H :    0.103721
  14 H :    0.108691
  15 C :   -0.261869
  16 C :   -0.271998
  17 C :   -0.158466
  18 C :   -0.247134
  19 C :   -0.189561
  20 H :    0.119537
  21 H :    0.127234
  22 H :    0.100340
  23 H :    0.110942
  24 H :    0.110777
  25 H :    0.102212
  26 H :    0.110102
  27 H :    0.120103
  28 H :    0.109207
  29 H :    0.121156
  30 C :   -0.198937
  31 C :   -0.237561
  32 C :   -0.202387
  33 C :   -0.285970
  34 C :   -0.183393
  35 H :    0.101992
  36 H :    0.118015
  37 H :    0.113020
  38 H :    0.105809
  39 H :    0.105830
  40 H :    0.115518
  41 H :    0.113709
  42 H :    0.111730
  43 H :    0.110103
  44 H :    0.110774
  45 C :   -0.225243
  46 C :   -0.198394
  47 C :   -0.239872
  48 C :   -0.188671
  49 C :   -0.212601
  50 H :    0.091408
  51 H :    0.106922
  52 H :    0.101847
  53 H :    0.121300
  54 H :    0.102971
  55 H :    0.117491
  56 H :    0.113642
  57 H :    0.100679
  58 H :    0.100737
  59 H :    0.107925
  60 C :   -0.214294
  61 C :   -0.204723
  62 C :   -0.233854
  63 C :   -0.225279
  64 C :   -0.231315
  65 H :    0.119076
  66 H :    0.099618
  67 H :    0.124183
  68 H :    0.092645
  69 H :    0.099059
  70 H :    0.123400
  71 H :    0.111740
  72 H :    0.111680
  73 H :    0.115575
  74 H :    0.112507
  75 C :   -0.244230
  76 C :   -0.193715
  77 C :   -0.254005
  78 C :   -0.230388
  79 C :   -0.198950
  80 H :    0.107586
  81 H :    0.109592
  82 H :    0.106300
  83 H :    0.114592
  84 H :    0.116529
  85 H :    0.117837
  86 H :    0.111899
  87 H :    0.117375
  88 H :    0.107953
  89 H :    0.111420
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243767
   1 C :   -0.251015
   2 C :   -0.277687
   3 C :   -0.268667
   4 C :   -0.268615
   5 H :    0.121487
   6 H :    0.129488
   7 H :    0.122332
   8 H :    0.134451
   9 H :    0.140581
  10 H :    0.135694
  11 H :    0.135286
  12 H :    0.135790
  13 H :    0.128599
  14 H :    0.125932
  15 C :   -0.259948
  16 C :   -0.270906
  17 C :   -0.267994
  18 C :   -0.272782
  19 C :   -0.253555
  20 H :    0.120672
  21 H :    0.132792
  22 H :    0.134057
  23 H :    0.124737
  24 H :    0.131851
  25 H :    0.142724
  26 H :    0.137166
  27 H :    0.134512
  28 H :    0.125439
  29 H :    0.142531
  30 C :   -0.281068
  31 C :   -0.271759
  32 C :   -0.269993
  33 C :   -0.259513
  34 C :   -0.253693
  35 H :    0.136596
  36 H :    0.140904
  37 H :    0.129907
  38 H :    0.136978
  39 H :    0.131975
  40 H :    0.136505
  41 H :    0.132076
  42 H :    0.127136
  43 H :    0.130566
  44 H :    0.135498
  45 C :   -0.282240
  46 C :   -0.251243
  47 C :   -0.251436
  48 C :   -0.273176
  49 C :   -0.269390
  50 H :    0.132542
  51 H :    0.129915
  52 H :    0.144099
  53 H :    0.123087
  54 H :    0.140387
  55 H :    0.125225
  56 H :    0.127116
  57 H :    0.135109
  58 H :    0.140758
  59 H :    0.129500
  60 C :   -0.263389
  61 C :   -0.266664
  62 C :   -0.273481
  63 C :   -0.257226
  64 C :   -0.244977
  65 H :    0.127907
  66 H :    0.133084
  67 H :    0.129573
  68 H :    0.141484
  69 H :    0.137663
  70 H :    0.130051
  71 H :    0.127142
  72 H :    0.121242
  73 H :    0.126170
  74 H :    0.127181
  75 C :   -0.280160
  76 C :   -0.256273
  77 C :   -0.250952
  78 C :   -0.265400
  79 C :   -0.260354
  80 H :    0.131712
  81 H :    0.123350
  82 H :    0.132553
  83 H :    0.137137
  84 H :    0.135021
  85 H :    0.123555
  86 H :    0.132184
  87 H :    0.123802
  88 H :    0.135454
  89 H :    0.139059

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780555  s :     2.780555
      pz      :     0.999196  p :     3.024299
      px      :     1.021592
      py      :     1.003512
      dz2     :     0.082597  d :     0.394803
      dxz     :     0.083987
      dyz     :     0.085369
      dx2y2   :     0.100679
      dxy     :     0.042171
      f0      :     0.009567  f :     0.044109
      f+1     :     0.005225
      f-1     :     0.004847
      f+2     :     0.006251
      f-2     :     0.008145
      f+3     :     0.004343
      f-3     :     0.005731
  1 C s       :     2.788427  s :     2.788427
      pz      :     1.003456  p :     3.027669
      px      :     1.022785
      py      :     1.001428
      dz2     :     0.075761  d :     0.391525
      dxz     :     0.063101
      dyz     :     0.089849
      dx2y2   :     0.085057
      dxy     :     0.077757
      f0      :     0.004031  f :     0.043394
      f+1     :     0.006376
      f-1     :     0.007638
      f+2     :     0.005837
      f-2     :     0.007428
      f+3     :     0.004707
      f-3     :     0.007377
  2 C s       :     2.778271  s :     2.778271
      pz      :     1.011336  p :     3.027267
      px      :     1.013629
      py      :     1.002301
      dz2     :     0.095216  d :     0.424166
      dxz     :     0.109668
      dyz     :     0.068071
      dx2y2   :     0.093043
      dxy     :     0.058168
      f0      :     0.008146  f :     0.047984
      f+1     :     0.006012
      f-1     :     0.009991
      f+2     :     0.007081
      f-2     :     0.005712
      f+3     :     0.006766
      f-3     :     0.004275
  3 C s       :     2.783078  s :     2.783078
      pz      :     0.999852  p :     3.009298
      px      :     1.007587
      py      :     1.001859
      dz2     :     0.092246  d :     0.428452
      dxz     :     0.060920
      dyz     :     0.119903
      dx2y2   :     0.095693
      dxy     :     0.059689
      f0      :     0.008037  f :     0.047840
      f+1     :     0.008126
      f-1     :     0.007278
      f+2     :     0.004405
      f-2     :     0.007898
      f+3     :     0.007043
      f-3     :     0.005053
  4 C s       :     2.762094  s :     2.762094
      pz      :     1.013178  p :     3.036486
      px      :     1.012896
      py      :     1.010412
      dz2     :     0.096048  d :     0.421200
      dxz     :     0.081463
      dyz     :     0.061896
      dx2y2   :     0.074480
      dxy     :     0.107313
      f0      :     0.005408  f :     0.048836
      f+1     :     0.008842
      f-1     :     0.005704
      f+2     :     0.009086
      f-2     :     0.005359
      f+3     :     0.005476
      f-3     :     0.008961
  5 H s       :     0.807815  s :     0.807815
      pz      :     0.018224  p :     0.070698
      px      :     0.016043
      py      :     0.036432
  6 H s       :     0.801009  s :     0.801009
      pz      :     0.019816  p :     0.069503
      px      :     0.032907
      py      :     0.016780
  7 H s       :     0.807738  s :     0.807738
      pz      :     0.016702  p :     0.069930
      px      :     0.035207
      py      :     0.018021
  8 H s       :     0.801872  s :     0.801872
      pz      :     0.028664  p :     0.063677
      px      :     0.016120
      py      :     0.018893
  9 H s       :     0.799592  s :     0.799592
      pz      :     0.013108  p :     0.059827
      px      :     0.014501
      py      :     0.032218
 10 H s       :     0.799198  s :     0.799198
      pz      :     0.021421  p :     0.065108
      px      :     0.029499
      py      :     0.014188
 11 H s       :     0.804808  s :     0.804808
      pz      :     0.023000  p :     0.059906
      px      :     0.015552
      py      :     0.021354
 12 H s       :     0.802369  s :     0.802369
      pz      :     0.013370  p :     0.061841
      px      :     0.035285
      py      :     0.013186
 13 H s       :     0.798224  s :     0.798224
      pz      :     0.032527  p :     0.073177
      px      :     0.022899
      py      :     0.017752
 14 H s       :     0.805359  s :     0.805359
      pz      :     0.015566  p :     0.068708
      px      :     0.028872
      py      :     0.024270
 15 C s       :     2.774557  s :     2.774557
      pz      :     1.015026  p :     3.040307
      px      :     1.020417
      py      :     1.004865
      dz2     :     0.086667  d :     0.401105
      dxz     :     0.047980
      dyz     :     0.109560
      dx2y2   :     0.097161
      dxy     :     0.059737
      f0      :     0.005650  f :     0.043978
      f+1     :     0.007356
      f-1     :     0.007480
      f+2     :     0.005111
      f-2     :     0.006676
      f+3     :     0.006368
      f-3     :     0.005337
 16 C s       :     2.796482  s :     2.796482
      pz      :     1.010275  p :     3.014896
      px      :     1.008578
      py      :     0.996043
      dz2     :     0.103620  d :     0.415609
      dxz     :     0.073805
      dyz     :     0.058292
      dx2y2   :     0.068434
      dxy     :     0.111457
      f0      :     0.005102  f :     0.043918
      f+1     :     0.007687
      f-1     :     0.005180
      f+2     :     0.006707
      f-2     :     0.006285
      f+3     :     0.005751
      f-3     :     0.007206
 17 C s       :     2.786323  s :     2.786323
      pz      :     1.002891  p :     3.025225
      px      :     1.014253
      py      :     1.008082
      dz2     :     0.082082  d :     0.409673
      dxz     :     0.110111
      dyz     :     0.078588
      dx2y2   :     0.088999
      dxy     :     0.049892
      f0      :     0.008717  f :     0.046773
      f+1     :     0.007157
      f-1     :     0.004620
      f+2     :     0.007497
      f-2     :     0.009689
      f+3     :     0.003457
      f-3     :     0.005636
 18 C s       :     2.786873  s :     2.786873
      pz      :     0.997971  p :     3.013247
      px      :     1.013324
      py      :     1.001952
      dz2     :     0.064367  d :     0.428516
      dxz     :     0.113336
      dyz     :     0.097127
      dx2y2   :     0.065124
      dxy     :     0.088562
      f0      :     0.006404  f :     0.044145
      f+1     :     0.004824
      f-1     :     0.008499
      f+2     :     0.006460
      f-2     :     0.006812
      f+3     :     0.004129
      f-3     :     0.007016
 19 C s       :     2.787600  s :     2.787600
      pz      :     1.006327  p :     3.029921
      px      :     1.021851
      py      :     1.001743
      dz2     :     0.082199  d :     0.392099
      dxz     :     0.086988
      dyz     :     0.082751
      dx2y2   :     0.050181
      dxy     :     0.089979
      f0      :     0.007065  f :     0.043936
      f+1     :     0.004310
      f-1     :     0.008498
      f+2     :     0.009064
      f-2     :     0.005314
      f+3     :     0.005417
      f-3     :     0.004267
 20 H s       :     0.805741  s :     0.805741
      pz      :     0.029710  p :     0.073587
      px      :     0.018481
      py      :     0.025396
 21 H s       :     0.799776  s :     0.799776
      pz      :     0.015236  p :     0.067433
      px      :     0.037295
      py      :     0.014902
 22 H s       :     0.807676  s :     0.807676
      pz      :     0.012431  p :     0.058266
      px      :     0.023167
      py      :     0.022668
 23 H s       :     0.809775  s :     0.809775
      pz      :     0.032645  p :     0.065488
      px      :     0.018458
      py      :     0.014385
 24 H s       :     0.799834  s :     0.799834
      pz      :     0.017202  p :     0.068316
      px      :     0.014697
      py      :     0.036416
 25 H s       :     0.795907  s :     0.795907
      pz      :     0.020117  p :     0.061368
      px      :     0.026705
      py      :     0.014546
 26 H s       :     0.797078  s :     0.797078
      pz      :     0.020298  p :     0.065757
      px      :     0.024296
      py      :     0.021163
 27 H s       :     0.803413  s :     0.803413
      pz      :     0.023410  p :     0.062075
      px      :     0.025420
      py      :     0.013244
 28 H s       :     0.802663  s :     0.802663
      pz      :     0.025875  p :     0.071899
      px      :     0.029068
      py      :     0.016956
 29 H s       :     0.797426  s :     0.797426
      pz      :     0.011394  p :     0.060044
      px      :     0.022001
      py      :     0.026648
 30 C s       :     2.771217  s :     2.771217
      pz      :     1.004141  p :     3.030461
      px      :     1.004984
      py      :     1.021335
      dz2     :     0.105996  d :     0.429676
      dxz     :     0.098020
      dyz     :     0.078565
      dx2y2   :     0.068775
      dxy     :     0.078320
      f0      :     0.007488  f :     0.049715
      f+1     :     0.011904
      f-1     :     0.007229
      f+2     :     0.007328
      f-2     :     0.005014
      f+3     :     0.004208
      f-3     :     0.006543
 31 C s       :     2.784495  s :     2.784495
      pz      :     0.996846  p :     3.018683
      px      :     1.003350
      py      :     1.018487
      dz2     :     0.088869  d :     0.422025
      dxz     :     0.114202
      dyz     :     0.080557
      dx2y2   :     0.086329
      dxy     :     0.052068
      f0      :     0.007805  f :     0.046556
      f+1     :     0.008600
      f-1     :     0.008060
      f+2     :     0.005635
      f-2     :     0.006236
      f+3     :     0.004453
      f-3     :     0.005767
 32 C s       :     2.792408  s :     2.792408
      pz      :     0.999585  p :     3.029162
      px      :     1.006544
      py      :     1.023034
      dz2     :     0.063307  d :     0.403606
      dxz     :     0.093061
      dyz     :     0.100763
      dx2y2   :     0.073201
      dxy     :     0.073274
      f0      :     0.008956  f :     0.044817
      f+1     :     0.007621
      f-1     :     0.004039
      f+2     :     0.006176
      f-2     :     0.005794
      f+3     :     0.008097
      f-3     :     0.004134
 33 C s       :     2.808660  s :     2.808660
      pz      :     0.991720  p :     3.027944
      px      :     1.003203
      py      :     1.033020
      dz2     :     0.103618  d :     0.382719
      dxz     :     0.086133
      dyz     :     0.062355
      dx2y2   :     0.085199
      dxy     :     0.045415
      f0      :     0.006204  f :     0.040191
      f+1     :     0.007299
      f-1     :     0.007250
      f+2     :     0.005778
      f-2     :     0.006923
      f+3     :     0.002112
      f-3     :     0.004626
 34 C s       :     2.787919  s :     2.787919
      pz      :     0.997753  p :     3.022875
      px      :     1.003416
      py      :     1.021706
      dz2     :     0.055301  d :     0.397997
      dxz     :     0.097343
      dyz     :     0.090067
      dx2y2   :     0.074023
      dxy     :     0.081263
      f0      :     0.006897  f :     0.044902
      f+1     :     0.010104
      f-1     :     0.003108
      f+2     :     0.006442
      f-2     :     0.005308
      f+3     :     0.008181
      f-3     :     0.004861
 35 H s       :     0.792192  s :     0.792192
      pz      :     0.019228  p :     0.071212
      px      :     0.016624
      py      :     0.035360
 36 H s       :     0.801186  s :     0.801186
      pz      :     0.012829  p :     0.057910
      px      :     0.025888
      py      :     0.019193
 37 H s       :     0.805156  s :     0.805156
      pz      :     0.020477  p :     0.064937
      px      :     0.026504
      py      :     0.017956
 38 H s       :     0.802219  s :     0.802219
      pz      :     0.014433  p :     0.060803
      px      :     0.013587
      py      :     0.032783
 39 H s       :     0.802903  s :     0.802903
      pz      :     0.020633  p :     0.065122
      px      :     0.015085
      py      :     0.029404
 40 H s       :     0.802517  s :     0.802517
      pz      :     0.019118  p :     0.060978
      px      :     0.018057
      py      :     0.023804
 41 H s       :     0.806278  s :     0.806278
      pz      :     0.012612  p :     0.061645
      px      :     0.013851
      py      :     0.035183
 42 H s       :     0.808286  s :     0.808286
      pz      :     0.013575  p :     0.064579
      px      :     0.033863
      py      :     0.017141
 43 H s       :     0.801190  s :     0.801190
      pz      :     0.023107  p :     0.068244
      px      :     0.015824
      py      :     0.029313
 44 H s       :     0.800814  s :     0.800814
      pz      :     0.017990  p :     0.063688
      px      :     0.018440
      py      :     0.027258
 45 C s       :     2.769296  s :     2.769296
      pz      :     1.011933  p :     3.023750
      px      :     1.009308
      py      :     1.002509
      dz2     :     0.087979  d :     0.438892
      dxz     :     0.084982
      dyz     :     0.061090
      dx2y2   :     0.113545
      dxy     :     0.091295
      f0      :     0.006183  f :     0.050302
      f+1     :     0.007184
      f-1     :     0.002883
      f+2     :     0.007227
      f-2     :     0.008958
      f+3     :     0.010170
      f-3     :     0.007697
 46 C s       :     2.786828  s :     2.786828
      pz      :     1.005572  p :     3.021875
      px      :     1.019174
      py      :     0.997129
      dz2     :     0.076147  d :     0.396655
      dxz     :     0.055906
      dyz     :     0.081055
      dx2y2   :     0.086406
      dxy     :     0.097141
      f0      :     0.004843  f :     0.045885
      f+1     :     0.003825
      f-1     :     0.007416
      f+2     :     0.005132
      f-2     :     0.007704
      f+3     :     0.008469
      f-3     :     0.008496
 47 C s       :     2.789625  s :     2.789625
      pz      :     1.011923  p :     3.014474
      px      :     1.008110
      py      :     0.994440
      dz2     :     0.058488  d :     0.402540
      dxz     :     0.097362
      dyz     :     0.074080
      dx2y2   :     0.088613
      dxy     :     0.083997
      f0      :     0.004226  f :     0.044798
      f+1     :     0.007461
      f-1     :     0.005719
      f+2     :     0.007791
      f-2     :     0.004133
      f+3     :     0.006157
      f-3     :     0.009311
 48 C s       :     2.753443  s :     2.753443
      pz      :     1.018337  p :     3.032890
      px      :     1.005063
      py      :     1.009490
      dz2     :     0.089717  d :     0.434786
      dxz     :     0.072005
      dyz     :     0.058410
      dx2y2   :     0.102349
      dxy     :     0.112305
      f0      :     0.007217  f :     0.052057
      f+1     :     0.004272
      f-1     :     0.004425
      f+2     :     0.009208
      f-2     :     0.007072
      f+3     :     0.009440
      f-3     :     0.010422
 49 C s       :     2.764391  s :     2.764391
      pz      :     1.011013  p :     3.014861
      px      :     0.998738
      py      :     1.005110
      dz2     :     0.055418  d :     0.438922
      dxz     :     0.093438
      dyz     :     0.100638
      dx2y2   :     0.096138
      dxy     :     0.093290
      f0      :     0.004103  f :     0.051215
      f+1     :     0.006287
      f-1     :     0.010050
      f+2     :     0.006831
      f-2     :     0.005520
      f+3     :     0.009698
      f-3     :     0.008727
 50 H s       :     0.804000  s :     0.804000
      pz      :     0.018018  p :     0.063458
      px      :     0.014291
      py      :     0.031148
 51 H s       :     0.804427  s :     0.804427
      pz      :     0.034628  p :     0.065658
      px      :     0.015896
      py      :     0.015134
 52 H s       :     0.794478  s :     0.794478
      pz      :     0.030903  p :     0.061422
      px      :     0.013156
      py      :     0.017363
 53 H s       :     0.806492  s :     0.806492
      pz      :     0.017780  p :     0.070421
      px      :     0.030588
      py      :     0.022053
 54 H s       :     0.798194  s :     0.798194
      pz      :     0.022180  p :     0.061419
      px      :     0.013645
      py      :     0.025594
 55 H s       :     0.806959  s :     0.806959
      pz      :     0.031793  p :     0.067815
      px      :     0.020499
      py      :     0.015523
 56 H s       :     0.802202  s :     0.802202
      pz      :     0.020309  p :     0.070682
      px      :     0.021153
      py      :     0.029220
 57 H s       :     0.795321  s :     0.795321
      pz      :     0.036250  p :     0.069570
      px      :     0.016668
      py      :     0.016652
 58 H s       :     0.797145  s :     0.797145
      pz      :     0.022965  p :     0.062097
      px      :     0.024739
      py      :     0.014393
 59 H s       :     0.801985  s :     0.801985
      pz      :     0.026749  p :     0.068515
      px      :     0.017680
      py      :     0.024085
 60 C s       :     2.782450  s :     2.782450
      pz      :     0.999551  p :     3.028624
      px      :     1.024366
      py      :     1.004707
      dz2     :     0.098919  d :     0.407227
      dxz     :     0.068929
      dyz     :     0.098610
      dx2y2   :     0.098094
      dxy     :     0.042674
      f0      :     0.008180  f :     0.045089
      f+1     :     0.006736
      f-1     :     0.007719
      f+2     :     0.005529
      f-2     :     0.007591
      f+3     :     0.006011
      f-3     :     0.003323
 61 C s       :     2.790056  s :     2.790056
      pz      :     1.001675  p :     3.016423
      px      :     1.014141
      py      :     1.000607
      dz2     :     0.055554  d :     0.414509
      dxz     :     0.105622
      dyz     :     0.098329
      dx2y2   :     0.078264
      dxy     :     0.076739
      f0      :     0.006022  f :     0.045676
      f+1     :     0.003308
      f-1     :     0.009982
      f+2     :     0.006787
      f-2     :     0.007318
      f+3     :     0.004721
      f-3     :     0.007538
 62 C s       :     2.776945  s :     2.776945
      pz      :     1.006235  p :     3.025573
      px      :     1.014480
      py      :     1.004858
      dz2     :     0.091364  d :     0.424000
      dxz     :     0.081571
      dyz     :     0.099456
      dx2y2   :     0.040281
      dxy     :     0.111328
      f0      :     0.008897  f :     0.046962
      f+1     :     0.004644
      f-1     :     0.008834
      f+2     :     0.007797
      f-2     :     0.006373
      f+3     :     0.004141
      f-3     :     0.006277
 63 C s       :     2.767407  s :     2.767407
      pz      :     1.011072  p :     3.039411
      px      :     1.031479
      py      :     0.996861
      dz2     :     0.093613  d :     0.405278
      dxz     :     0.046827
      dyz     :     0.108830
      dx2y2   :     0.095351
      dxy     :     0.060657
      f0      :     0.006799  f :     0.045129
      f+1     :     0.007032
      f-1     :     0.007531
      f+2     :     0.005184
      f-2     :     0.006964
      f+3     :     0.006530
      f-3     :     0.005089
 64 C s       :     2.788201  s :     2.788201
      pz      :     1.001957  p :     3.026603
      px      :     1.028810
      py      :     0.995836
      dz2     :     0.079592  d :     0.387978
      dxz     :     0.095986
      dyz     :     0.073290
      dx2y2   :     0.060975
      dxy     :     0.078135
      f0      :     0.007845  f :     0.042195
      f+1     :     0.005583
      f-1     :     0.006422
      f+2     :     0.007352
      f-2     :     0.004557
      f+3     :     0.004895
      f-3     :     0.005542
 65 H s       :     0.805829  s :     0.805829
      pz      :     0.016832  p :     0.066265
      px      :     0.016718
      py      :     0.032715
 66 H s       :     0.800132  s :     0.800132
      pz      :     0.015984  p :     0.066784
      px      :     0.035908
      py      :     0.014893
 67 H s       :     0.805711  s :     0.805711
      pz      :     0.020271  p :     0.064716
      px      :     0.029468
      py      :     0.014978
 68 H s       :     0.801170  s :     0.801170
      pz      :     0.020092  p :     0.057346
      px      :     0.022536
      py      :     0.014719
 69 H s       :     0.798634  s :     0.798634
      pz      :     0.014807  p :     0.063703
      px      :     0.027269
      py      :     0.021626
 70 H s       :     0.804017  s :     0.804017
      pz      :     0.020077  p :     0.065932
      px      :     0.024688
      py      :     0.021167
 71 H s       :     0.802726  s :     0.802726
      pz      :     0.029473  p :     0.070132
      px      :     0.016792
      py      :     0.023867
 72 H s       :     0.802168  s :     0.802168
      pz      :     0.018925  p :     0.076590
      px      :     0.039480
      py      :     0.018185
 73 H s       :     0.806083  s :     0.806083
      pz      :     0.026906  p :     0.067747
      px      :     0.025861
      py      :     0.014980
 74 H s       :     0.806218  s :     0.806218
      pz      :     0.016375  p :     0.066601
      px      :     0.023373
      py      :     0.026853
 75 C s       :     2.781168  s :     2.781168
      pz      :     0.999365  p :     3.030208
      px      :     1.001203
      py      :     1.029639
      dz2     :     0.093266  d :     0.423144
      dxz     :     0.088977
      dyz     :     0.082837
      dx2y2   :     0.054565
      dxy     :     0.103499
      f0      :     0.007213  f :     0.045640
      f+1     :     0.010046
      f-1     :     0.005252
      f+2     :     0.006323
      f-2     :     0.005287
      f+3     :     0.006948
      f-3     :     0.004572
 76 C s       :     2.798965  s :     2.798965
      pz      :     1.004144  p :     3.031834
      px      :     1.001128
      py      :     1.026562
      dz2     :     0.086667  d :     0.382633
      dxz     :     0.088147
      dyz     :     0.038740
      dx2y2   :     0.100069
      dxy     :     0.069010
      f0      :     0.003846  f :     0.042841
      f+1     :     0.007022
      f-1     :     0.005568
      f+2     :     0.005486
      f-2     :     0.007868
      f+3     :     0.006010
      f-3     :     0.007040
 77 C s       :     2.809607  s :     2.809607
      pz      :     0.999354  p :     3.025348
      px      :     0.993241
      py      :     1.032753
      dz2     :     0.081414  d :     0.376953
      dxz     :     0.090283
      dyz     :     0.067248
      dx2y2   :     0.038603
      dxy     :     0.099405
      f0      :     0.007981  f :     0.039044
      f+1     :     0.005851
      f-1     :     0.003789
      f+2     :     0.006848
      f-2     :     0.005489
      f+3     :     0.005270
      f-3     :     0.003816
 78 C s       :     2.786114  s :     2.786114
      pz      :     1.000071  p :     3.038398
      px      :     1.001864
      py      :     1.036464
      dz2     :     0.083182  d :     0.397395
      dxz     :     0.091431
      dyz     :     0.064683
      dx2y2   :     0.081140
      dxy     :     0.076958
      f0      :     0.005528  f :     0.043492
      f+1     :     0.007372
      f-1     :     0.005971
      f+2     :     0.006951
      f-2     :     0.005696
      f+3     :     0.005174
      f-3     :     0.006801
 79 C s       :     2.794604  s :     2.794604
      pz      :     1.002538  p :     3.020912
      px      :     1.003151
      py      :     1.015223
      dz2     :     0.087965  d :     0.400186
      dxz     :     0.091126
      dyz     :     0.075551
      dx2y2   :     0.059942
      dxy     :     0.085603
      f0      :     0.007511  f :     0.044652
      f+1     :     0.008607
      f-1     :     0.005746
      f+2     :     0.006616
      f-2     :     0.005027
      f+3     :     0.006349
      f-3     :     0.004795
 80 H s       :     0.805587  s :     0.805587
      pz      :     0.019919  p :     0.062701
      px      :     0.016878
      py      :     0.025904
 81 H s       :     0.805796  s :     0.805796
      pz      :     0.016532  p :     0.070854
      px      :     0.027141
      py      :     0.027180
 82 H s       :     0.801001  s :     0.801001
      pz      :     0.013800  p :     0.066445
      px      :     0.015606
      py      :     0.037039
 83 H s       :     0.800257  s :     0.800257
      pz      :     0.031797  p :     0.062605
      px      :     0.014531
      py      :     0.016277
 84 H s       :     0.805439  s :     0.805439
      pz      :     0.013132  p :     0.059540
      px      :     0.020676
      py      :     0.025731
 85 H s       :     0.808034  s :     0.808034
      pz      :     0.018521  p :     0.068411
      px      :     0.024603
      py      :     0.025286
 86 H s       :     0.802384  s :     0.802384
      pz      :     0.029540  p :     0.065432
      px      :     0.015070
      py      :     0.020822
 87 H s       :     0.806615  s :     0.806615
      pz      :     0.016942  p :     0.069583
      px      :     0.017167
      py      :     0.035474
 88 H s       :     0.800998  s :     0.800998
      pz      :     0.022177  p :     0.063548
      px      :     0.016640
      py      :     0.024731
 89 H s       :     0.800614  s :     0.800614
      pz      :     0.012614  p :     0.060326
      px      :     0.017025
      py      :     0.030687


                      *****************************
                      * 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      6.2119     6.0000    -0.2119     3.9919     3.6747     0.3172
  1 C      6.2372     6.0000    -0.2372     4.0073     3.6868     0.3205
  2 C      6.2034     6.0000    -0.2034     3.9730     3.6581     0.3148
  3 C      6.2326     6.0000    -0.2326     3.9771     3.6582     0.3190
  4 C      6.2001     6.0000    -0.2001     3.9813     3.6735     0.3078
  5 H      0.8823     1.0000     0.1177     0.9809     0.9323     0.0486
  6 H      0.8958     1.0000     0.1042     0.9778     0.9278     0.0500
  7 H      0.8823     1.0000     0.1177     0.9777     0.9287     0.0491
  8 H      0.8963     1.0000     0.1037     0.9808     0.9278     0.0529
  9 H      0.8901     1.0000     0.1099     0.9792     0.9260     0.0532
 10 H      0.8944     1.0000     0.1056     0.9883     0.9371     0.0512
 11 H      0.8918     1.0000     0.1082     0.9738     0.9210     0.0527
 12 H      0.8950     1.0000     0.1050     0.9785     0.9259     0.0526
 13 H      0.8963     1.0000     0.1037     0.9809     0.9325     0.0484
 14 H      0.8913     1.0000     0.1087     0.9842     0.9343     0.0499
 15 C      6.2619     6.0000    -0.2619     4.0331     3.7125     0.3205
 16 C      6.2720     6.0000    -0.2720     3.9821     3.6516     0.3305
 17 C      6.1585     6.0000    -0.1585     3.9752     3.6605     0.3147
 18 C      6.2471     6.0000    -0.2471     4.0055     3.6802     0.3254
 19 C      6.1896     6.0000    -0.1896     4.0138     3.6923     0.3214
 20 H      0.8805     1.0000     0.1195     0.9790     0.9295     0.0495
 21 H      0.8728     1.0000     0.1272     0.9757     0.9261     0.0496
 22 H      0.8997     1.0000     0.1003     0.9772     0.9223     0.0549
 23 H      0.8891     1.0000     0.1109     0.9775     0.9259     0.0517
 24 H      0.8892     1.0000     0.1108     0.9854     0.9360     0.0494
 25 H      0.8978     1.0000     0.1022     0.9830     0.9301     0.0529
 26 H      0.8899     1.0000     0.1101     0.9761     0.9248     0.0513
 27 H      0.8799     1.0000     0.1201     0.9737     0.9214     0.0523
 28 H      0.8908     1.0000     0.1092     0.9816     0.9327     0.0489
 29 H      0.8788     1.0000     0.1212     0.9818     0.9289     0.0528
 30 C      6.1989     6.0000    -0.1989     4.0008     3.6911     0.3097
 31 C      6.2376     6.0000    -0.2376     3.9800     3.6609     0.3191
 32 C      6.2024     6.0000    -0.2024     3.9539     3.6364     0.3175
 33 C      6.2860     6.0000    -0.2860     3.9895     3.6573     0.3322
 34 C      6.1834     6.0000    -0.1834     3.9941     3.6791     0.3150
 35 H      0.8980     1.0000     0.1020     0.9820     0.9321     0.0498
 36 H      0.8820     1.0000     0.1180     0.9757     0.9237     0.0520
 37 H      0.8870     1.0000     0.1130     0.9773     0.9263     0.0510
 38 H      0.8942     1.0000     0.1058     0.9740     0.9207     0.0533
 39 H      0.8942     1.0000     0.1058     0.9863     0.9346     0.0517
 40 H      0.8845     1.0000     0.1155     0.9769     0.9247     0.0522
 41 H      0.8863     1.0000     0.1137     0.9724     0.9190     0.0534
 42 H      0.8883     1.0000     0.1117     0.9821     0.9289     0.0532
 43 H      0.8899     1.0000     0.1101     0.9833     0.9336     0.0496
 44 H      0.8892     1.0000     0.1108     0.9780     0.9272     0.0508
 45 C      6.2252     6.0000    -0.2252     3.9627     3.6485     0.3142
 46 C      6.1984     6.0000    -0.1984     3.9760     3.6595     0.3165
 47 C      6.2399     6.0000    -0.2399     3.9827     3.6619     0.3208
 48 C      6.1887     6.0000    -0.1887     3.9719     3.6690     0.3030
 49 C      6.2126     6.0000    -0.2126     3.9570     3.6454     0.3115
 50 H      0.9086     1.0000     0.0914     0.9935     0.9400     0.0535
 51 H      0.8931     1.0000     0.1069     0.9789     0.9284     0.0506
 52 H      0.8982     1.0000     0.1018     0.9788     0.9258     0.0530
 53 H      0.8787     1.0000     0.1213     0.9820     0.9343     0.0477
 54 H      0.8970     1.0000     0.1030     0.9776     0.9240     0.0536
 55 H      0.8825     1.0000     0.1175     0.9801     0.9305     0.0496
 56 H      0.8864     1.0000     0.1136     0.9788     0.9311     0.0476
 57 H      0.8993     1.0000     0.1007     0.9835     0.9340     0.0495
 58 H      0.8993     1.0000     0.1007     0.9805     0.9277     0.0528
 59 H      0.8921     1.0000     0.1079     0.9880     0.9379     0.0501
 60 C      6.2143     6.0000    -0.2143     3.9940     3.6789     0.3151
 61 C      6.2047     6.0000    -0.2047     3.9863     3.6669     0.3194
 62 C      6.2339     6.0000    -0.2339     3.9935     3.6779     0.3156
 63 C      6.2253     6.0000    -0.2253     3.9951     3.6835     0.3116
 64 C      6.2313     6.0000    -0.2313     3.9917     3.6712     0.3205
 65 H      0.8809     1.0000     0.1191     0.9753     0.9257     0.0496
 66 H      0.9004     1.0000     0.0996     0.9785     0.9267     0.0517
 67 H      0.8758     1.0000     0.1242     0.9754     0.9259     0.0495
 68 H      0.9074     1.0000     0.0926     0.9775     0.9220     0.0555
 69 H      0.9009     1.0000     0.0991     0.9768     0.9241     0.0527
 70 H      0.8766     1.0000     0.1234     0.9760     0.9263     0.0497
 71 H      0.8883     1.0000     0.1117     0.9744     0.9254     0.0490
 72 H      0.8883     1.0000     0.1117     0.9780     0.9304     0.0476
 73 H      0.8844     1.0000     0.1156     0.9749     0.9248     0.0502
 74 H      0.8875     1.0000     0.1125     0.9778     0.9269     0.0509
 75 C      6.2442     6.0000    -0.2442     3.9762     3.6579     0.3183
 76 C      6.1937     6.0000    -0.1937     3.9758     3.6564     0.3194
 77 C      6.2540     6.0000    -0.2540     3.9931     3.6642     0.3289
 78 C      6.2304     6.0000    -0.2304     3.9838     3.6675     0.3163
 79 C      6.1990     6.0000    -0.1990     3.9797     3.6623     0.3174
 80 H      0.8924     1.0000     0.1076     0.9742     0.9216     0.0526
 81 H      0.8904     1.0000     0.1096     0.9759     0.9260     0.0499
 82 H      0.8937     1.0000     0.1063     0.9850     0.9340     0.0510
 83 H      0.8854     1.0000     0.1146     0.9797     0.9282     0.0515
 84 H      0.8835     1.0000     0.1165     0.9742     0.9200     0.0542
 85 H      0.8822     1.0000     0.1178     0.9762     0.9256     0.0506
 86 H      0.8881     1.0000     0.1119     0.9753     0.9240     0.0513
 87 H      0.8826     1.0000     0.1174     0.9775     0.9282     0.0492
 88 H      0.8920     1.0000     0.1080     0.9789     0.9276     0.0513
 89 H      0.8886     1.0000     0.1114     0.9799     0.9276     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9113 B(  0-C ,  4-C ) :   0.9176 B(  0-C ,  5-H ) :   0.9344 
B(  0-C ,  6-H ) :   0.9475 B(  1-C ,  2-C ) :   0.9234 B(  1-C ,  7-H ) :   0.9376 
B(  1-C ,  8-H ) :   0.9360 B(  2-C ,  3-C ) :   0.9102 B(  2-C ,  9-H ) :   0.9306 
B(  2-C , 10-H ) :   0.9404 B(  3-C ,  4-C ) :   0.9147 B(  3-C , 11-H ) :   0.9373 
B(  3-C , 12-H ) :   0.9380 B(  4-C , 13-H ) :   0.9490 B(  4-C , 14-H ) :   0.9346 
B( 15-C , 16-C ) :   0.9126 B( 15-C , 19-C ) :   0.9294 B( 15-C , 20-H ) :   0.9493 
B( 15-C , 21-H ) :   0.9410 B( 16-C , 17-C ) :   0.9112 B( 16-C , 22-H ) :   0.9298 
B( 16-C , 23-H ) :   0.9373 B( 17-C , 18-C ) :   0.9341 B( 17-C , 24-H ) :   0.9342 
B( 17-C , 25-H ) :   0.9255 B( 18-C , 19-C ) :   0.9208 B( 18-C , 26-H ) :   0.9343 
B( 18-C , 27-H ) :   0.9273 B( 19-C , 28-H ) :   0.9411 B( 19-C , 29-H ) :   0.9239 
B( 30-C , 31-C ) :   0.9186 B( 30-C , 34-C ) :   0.9397 B( 30-C , 35-H ) :   0.9467 
B( 30-C , 36-H ) :   0.9228 B( 31-C , 32-C ) :   0.9061 B( 31-C , 37-H ) :   0.9357 
B( 31-C , 38-H ) :   0.9411 B( 32-C , 33-C ) :   0.9073 B( 32-C , 39-H ) :   0.9393 
B( 32-C , 40-H ) :   0.9337 B( 33-C , 34-C ) :   0.9023 B( 33-C , 41-H ) :   0.9357 
B( 33-C , 42-H ) :   0.9341 B( 34-C , 43-H ) :   0.9357 B( 34-C , 44-H ) :   0.9376 
B( 45-C , 46-C ) :   0.9106 B( 45-C , 49-C ) :   0.9002 B( 45-C , 50-H ) :   0.9398 
B( 45-C , 51-H ) :   0.9414 B( 46-C , 47-C ) :   0.9055 B( 46-C , 52-H ) :   0.9448 
B( 46-C , 53-H ) :   0.9337 B( 47-C , 48-C ) :   0.9130 B( 47-C , 54-H ) :   0.9447 
B( 47-C , 55-H ) :   0.9345 B( 48-C , 49-C ) :   0.9101 B( 48-C , 56-H ) :   0.9439 
B( 48-C , 57-H ) :   0.9420 B( 49-C , 58-H ) :   0.9363 B( 49-C , 59-H ) :   0.9450 
B( 60-C , 61-C ) :   0.9209 B( 60-C , 64-C ) :   0.9210 B( 60-C , 65-H ) :   0.9356 
B( 60-C , 66-H ) :   0.9427 B( 61-C , 62-C ) :   0.9214 B( 61-C , 67-H ) :   0.9373 
B( 61-C , 68-H ) :   0.9294 B( 62-C , 63-C ) :   0.9215 B( 62-C , 69-H ) :   0.9382 
B( 62-C , 70-H ) :   0.9342 B( 63-C , 64-C ) :   0.8992 B( 63-C , 71-H ) :   0.9395 
B( 63-C , 72-H ) :   0.9471 B( 64-C , 73-H ) :   0.9418 B( 64-C , 74-H ) :   0.9395 
B( 75-C , 76-C ) :   0.9087 B( 75-C , 79-C ) :   0.9114 B( 75-C , 80-H ) :   0.9358 
B( 75-C , 81-H ) :   0.9487 B( 76-C , 77-C ) :   0.9162 B( 76-C , 82-H ) :   0.9387 
B( 76-C , 83-H ) :   0.9302 B( 77-C , 78-C ) :   0.9056 B( 77-C , 84-H ) :   0.9332 
B( 77-C , 85-H ) :   0.9390 B( 78-C , 79-C ) :   0.9205 B( 78-C , 86-H ) :   0.9397 
B( 78-C , 87-H ) :   0.9383 B( 79-C , 88-H ) :   0.9382 B( 79-C , 89-H ) :   0.9315 



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

Total time                : 1711.058 sec
Integral trafo            :   19.144 sec (  1.1%)
FC preparation            :   41.972 sec (  2.5%)
I/O of integrals          :    0.581 sec (  0.0%)
K(i,j) Operators          :  100.196 sec (  5.9%)
T(i,j) pair energies      :    8.452 sec (  0.5%)
V-calculation             :    0.142 sec (  0.0%)
V**(-1/2)                 :    0.993 sec (  0.1%)
Gamma(ia|P)               :   92.075 sec (  5.4%)
Gamma-Trafo               :    6.678 sec (  0.4%)
D(virtual)                :    2.768 sec (  0.2%)
D(internal)               :  231.614 sec ( 13.5%)
W(virtual)                :    5.518 sec (  0.3%)
W(internal)               :  549.355 sec ( 32.1%)
L(virtual)                :   78.267 sec (  4.6%)
L(internal)               :    3.242 sec (  0.2%)
G(D)                      :   20.397 sec (  1.2%)
G(Z)                      :   21.248 sec (  1.2%)
Z-Vector Solution         :   51.858 sec (  3.0%)
3-Index Derivative        :  112.014 sec (  6.5%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   21.529 sec (  1.3%)
Separable Gradient (COSX) :  162.350 sec (  9.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.283615513 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01244995  -0.03391408  -0.00895484
  1:   0.01963362   0.05081925   0.00406137
  2:  -0.01011365  -0.02892062   0.00501393
  3:   0.01634753  -0.01527299   0.01751379
  4:   0.00465391  -0.02063596  -0.01838466
  5:  -0.00101678   0.01500200  -0.01342950
  6:  -0.01551603   0.00421385   0.00682501
  7:  -0.00846809  -0.01422369  -0.00526896
  8:  -0.00660275  -0.00801745   0.00215734
  9:   0.00452594   0.01801750  -0.00889627
 10:  -0.00414280  -0.00007616  -0.00262629
 11:   0.00766841   0.01049720  -0.01474339
 12:  -0.01229318  -0.00075119   0.00680026
 13:  -0.01007357   0.00611399   0.03416861
 14:   0.00409806   0.01714599  -0.00559201
 15:   0.00504870   0.01155665  -0.01234750
 16:  -0.03049895   0.01460230   0.00969419
 17:  -0.02729786  -0.02993563   0.03457071
 18:   0.03179157   0.00470066  -0.01835739
 19:   0.04148226   0.01867834  -0.00276098
 20:   0.01358856  -0.01637763   0.02574502
 21:  -0.00455711   0.00524164  -0.00821248
 22:   0.02054003  -0.01692472  -0.00079972
 23:  -0.00699543  -0.00322215   0.00073283
 24:   0.01468967   0.00605751  -0.00529409
 25:  -0.00130426   0.00806114  -0.02747065
 26:  -0.00546239  -0.00048878   0.00235981
 27:  -0.01310217  -0.01176540   0.00901821
 28:  -0.01884679  -0.01595112  -0.00896644
 29:  -0.02234883   0.02673101   0.00487550
 30:  -0.02328719   0.00617558   0.01049075
 31:   0.00532913  -0.01609147   0.02623094
 32:   0.00623464  -0.00548089  -0.00235177
 33:   0.00087853   0.01304108  -0.01250551
 34:   0.03129811   0.01456648   0.03096790
 35:  -0.01978989  -0.01874301  -0.01376494
 36:   0.02354283  -0.01382665   0.00319244
 37:   0.00000590   0.00205327  -0.00571467
 38:  -0.00597452   0.01288097  -0.01279175
 39:   0.00545552  -0.00417324   0.00129775
 40:  -0.00242654   0.01845778  -0.00964949
 41:  -0.01044799  -0.01619883  -0.00401832
 42:  -0.01139210  -0.00549895   0.00668600
 43:   0.00694647   0.00258156  -0.01355111
 44:  -0.00562017   0.01039050  -0.00394847
 45:  -0.00385965  -0.02656582  -0.00754972
 46:  -0.03379343   0.04381495   0.00897550
 47:   0.02274697   0.00836897   0.03535904
 48:   0.02074462  -0.02020074  -0.01001926
 49:  -0.02303418  -0.00181357   0.04014083
 50:   0.00131790   0.00309285   0.00642375
 51:   0.00004400  -0.00355590   0.00254000
 52:   0.01787348  -0.01283179  -0.01479325
 53:   0.01760359  -0.00328537  -0.00175916
 54:  -0.00090917  -0.00215743  -0.02400400
 55:   0.00910565  -0.00041614  -0.00213239
 56:  -0.01452583   0.01819554   0.01057832
 57:  -0.00092295   0.01162863  -0.02208428
 58:  -0.00081056  -0.01118436  -0.01150393
 59:  -0.01231050  -0.00426864  -0.00975521
 60:   0.01777381   0.01233977   0.01991239
 61:  -0.05144478  -0.02864631  -0.02250702
 62:   0.03968933   0.00763922  -0.00028713
 63:   0.04168562  -0.02100370  -0.00582250
 64:  -0.01200767   0.00906474  -0.01594731
 65:  -0.00105028   0.00182493  -0.00526757
 66:   0.00602693  -0.00880718  -0.00010676
 67:  -0.00519706  -0.00000874   0.00351560
 68:   0.02223488   0.01300398   0.00933664
 69:  -0.00782275   0.00337479   0.00498659
 70:  -0.00282553  -0.00177818   0.00033863
 71:   0.00337562   0.01187686   0.01429620
 72:  -0.04655836  -0.01256210  -0.00041784
 73:   0.00755436   0.00964148   0.00119261
 74:  -0.00907964   0.00257509  -0.00425246
 75:   0.01162979  -0.03220880   0.00007727
 76:  -0.00384139  -0.03322377   0.01805223
 77:  -0.00213651   0.03575173  -0.00275319
 78:  -0.00887113   0.03014314  -0.00969263
 79:  -0.00317525  -0.00796751  -0.00799387
 80:  -0.01420906   0.00375899   0.00221602
 81:   0.01278937   0.01889059   0.00014339
 82:  -0.01833866   0.00098283  -0.00500727
 83:   0.00270154   0.01551235   0.01025809
 84:   0.01888778  -0.01862568   0.00420395
 85:   0.00356238  -0.00862064  -0.00601354
 86:   0.00041175   0.00376788  -0.00267367
 87:  -0.00041649  -0.01653622  -0.00627102
 88:   0.00433911  -0.01357527  -0.00272891
 89:  -0.00354273   0.02280192   0.00758470

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.256768
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.283615513110
-------------------------   --------------------


                            ***************************************
                            *     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  = (29.980151, 40.067863 29.394165)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06710       0.03048       0.87666
Nuclear contribution   :      0.16067      -0.00000      -0.87564
                        -----------------------------------------
Total Dipole Moment    :      0.09357       0.03048       0.00102
                        -----------------------------------------
Magnitude (a.u.)       :      0.09841
Magnitude (Debye)      :      0.25014



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002709     0.001924     0.001755 
Rotational constants in MHz :    81.211771    57.674734    52.608005 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.009124    -0.097774     0.006480 
x,y,z [Debye]:    -0.023190    -0.248521     0.016470 

 

                         *** 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  = (29.980151, 40.067863 29.394165)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06746       0.03054       0.87596
Nuclear contribution   :      0.16067      -0.00000      -0.87564
                        -----------------------------------------
Total Dipole Moment    :      0.09320       0.03054       0.00032
                        -----------------------------------------
Magnitude (a.u.)       :      0.09808
Magnitude (Debye)      :      0.24930



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002709     0.001924     0.001755 
Rotational constants in MHz :    81.211771    57.674734    52.608005 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.009317    -0.097466     0.005778 
x,y,z [Debye]:    -0.023682    -0.247740     0.014687 

 

                           *** 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  = (29.980151, 40.067863 29.394165)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.08657       0.03944       0.86894
Nuclear contribution   :      0.16067      -0.00000      -0.87564
                        -----------------------------------------
Total Dipole Moment    :      0.07409       0.03944      -0.00670
                        -----------------------------------------
Magnitude (a.u.)       :      0.08420
Magnitude (Debye)      :      0.21402



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002709     0.001924     0.001755 
Rotational constants in MHz :    81.211771    57.674734    52.608005 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.000671    -0.083761    -0.008577 
x,y,z [Debye]:     0.001706    -0.212903    -0.021801 

 

Timings for individual modules:

Sum of individual times         ...     1956.930 sec (=  32.616 min)
GTO integral calculation        ...        5.436 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      236.900 sec (=   3.948 min)  12.1 %
MP2 module                      ...     1714.594 sec (=  28.577 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 42 seconds 996 msec
