
                                 *****************
                                 * 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  24.35  21.21  17.08  #1
| 14>   C  23.05  21.41  16.25  #2
| 15>   C  23.39  21.18  14.78  #3
| 16>   C  24.86  20.8  14.71  #4
| 17>   C  25.45  20.84  16.12  #5
| 18>   H  24.25  20.46  17.82  #6
| 19>   H  24.61  22.16  17.54  #7
| 20>   H  22.76  22.47  16.3  #8
| 21>   H  22.21  20.8  16.66  #9
| 22>   H  23.3  22.15  14.27  #10
| 23>   H  22.74  20.45  14.35  #11
| 24>   H  25.33  21.65  14.12  #12
| 25>   H  25  19.91  14.11  #13
| 26>   H  26.2  21.57  16.18  #14
| 27>   H  25.96  19.9  16.42  #15
| 28>   C  18.1  15.96  18.8  #16
| 29>   C  17.87  16.85  20.12  #17
| 30>   C  18.98  17.92  20.19  #18
| 31>   C  19.95  17.57  19.1  #19
| 32>   C  19.27  16.6  18.09  #20
| 33>   H  17.24  15.97  18.19  #21
| 34>   H  18.24  14.96  19.08  #22
| 35>   H  18.07  16.27  20.95  #23
| 36>   H  16.88  17.38  20.13  #24
| 37>   H  19.61  17.89  21.11  #25
| 38>   H  18.67  18.99  20.17  #26
| 39>   H  20.88  17.1  19.55  #27
| 40>   H  20.44  18.45  18.68  #28
| 41>   H  20.01  15.88  17.99  #29
| 42>   H  19.09  17  17.05  #30
| 43>   C  16.83  14.17  14.65  #31
| 44>   C  17.78  13.17  13.99  #32
| 45>   C  19.19  13.77  13.76  #33
| 46>   C  19.17  15.1  14.53  #34
| 47>   C  17.63  15.46  14.71  #35
| 48>   H  16.43  13.92  15.62  #36
| 49>   H  15.97  14.45  14.08  #37
| 50>   H  17.42  12.88  13.01  #38
| 51>   H  17.81  12.24  14.52  #39
| 52>   H  19.32  13.92  12.67  #40
| 53>   H  19.94  13.04  14.1  #41
| 54>   H  19.66  15.91  13.92  #42
| 55>   H  19.7  15.02  15.49  #43
| 56>   H  17.41  16.17  13.98  #44
| 57>   H  17.51  15.91  15.71  #45
| 58>   C  22.42  15.54  16.2  #46
| 59>   C  22.95  15.8  14.75  #47
| 60>   C  23.76  17.07  14.8  #48
| 61>   C  23.65  17.72  16.24  #49
| 62>   C  22.9  16.67  17.13  #50
| 63>   H  22.9  14.62  16.55  #51
| 64>   H  21.33  15.54  16.27  #52
| 65>   H  22.09  15.86  14.15  #53
| 66>   H  23.5  14.91  14.38  #54
| 67>   H  23.49  17.77  14.07  #55
| 68>   H  24.75  16.7  14.68  #56
| 69>   H  23.15  18.69  16.26  #57
| 70>   H  24.63  17.99  16.64  #58
| 71>   H  22.06  17.08  17.68  #59
| 72>   H  23.59  16.14  17.8  #60
| 73>   C  23.35  17.6  10.38  #61
| 74>   C  23.12  16.14  10.26  #62
| 75>   C  24.35  15.44  10.73  #63
| 76>   C  25.37  16.49  11.23  #64
| 77>   C  24.55  17.86  11.21  #65
| 78>   H  22.55  18.06  10.9  #66
| 79>   H  23.37  18  9.32  #67
| 80>   H  23.03  15.91  9.25  #68
| 81>   H  22.32  15.82  10.87  #69
| 82>   H  24.8  14.87  9.9  #70
| 83>   H  24.21  14.69  11.48  #71
| 84>   H  26.37  16.41  10.71  #72
| 85>   H  25.55  16.19  12.27  #73
| 86>   H  25.22  18.62  10.82  #74
| 87>   H  24.29  18.19  12.16  #75
| 88>   C  25.69  13.35  18.14  #76
| 89>   C  25.96  14.05  16.8  #77
| 90>   C  25.44  13.14  15.62  #78
| 91>   C  24.33  12.21  16.3  #79
| 92>   C  24.57  12.29  17.87  #80
| 93>   H  25.36  14.02  18.94  #81
| 94>   H  26.69  12.93  18.5  #82
| 95>   H  27.05  14.12  16.76  #83
| 96>   H  25.52  15.05  16.74  #84
| 97>   H  26.23  12.5  15.18  #85
| 98>   H  25.08  13.74  14.83  #86
| 99>   H  24.37  11.18  15.95  #87
|100>   H  23.35  12.61  16.04  #88
|101>   H  24.88  11.32  18.27  #89
|102>   H  23.6  12.6  18.4  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     24.350000   21.210000   17.080000
  C     23.050000   21.410000   16.250000
  C     23.390000   21.180000   14.780000
  C     24.860000   20.800000   14.710000
  C     25.450000   20.840000   16.120000
  H     24.250000   20.460000   17.820000
  H     24.610000   22.160000   17.540000
  H     22.760000   22.470000   16.300000
  H     22.210000   20.800000   16.660000
  H     23.300000   22.150000   14.270000
  H     22.740000   20.450000   14.350000
  H     25.330000   21.650000   14.120000
  H     25.000000   19.910000   14.110000
  H     26.200000   21.570000   16.180000
  H     25.960000   19.900000   16.420000
  C     18.100000   15.960000   18.800000
  C     17.870000   16.850000   20.120000
  C     18.980000   17.920000   20.190000
  C     19.950000   17.570000   19.100000
  C     19.270000   16.600000   18.090000
  H     17.240000   15.970000   18.190000
  H     18.240000   14.960000   19.080000
  H     18.070000   16.270000   20.950000
  H     16.880000   17.380000   20.130000
  H     19.610000   17.890000   21.110000
  H     18.670000   18.990000   20.170000
  H     20.880000   17.100000   19.550000
  H     20.440000   18.450000   18.680000
  H     20.010000   15.880000   17.990000
  H     19.090000   17.000000   17.050000
  C     16.830000   14.170000   14.650000
  C     17.780000   13.170000   13.990000
  C     19.190000   13.770000   13.760000
  C     19.170000   15.100000   14.530000
  C     17.630000   15.460000   14.710000
  H     16.430000   13.920000   15.620000
  H     15.970000   14.450000   14.080000
  H     17.420000   12.880000   13.010000
  H     17.810000   12.240000   14.520000
  H     19.320000   13.920000   12.670000
  H     19.940000   13.040000   14.100000
  H     19.660000   15.910000   13.920000
  H     19.700000   15.020000   15.490000
  H     17.410000   16.170000   13.980000
  H     17.510000   15.910000   15.710000
  C     22.420000   15.540000   16.200000
  C     22.950000   15.800000   14.750000
  C     23.760000   17.070000   14.800000
  C     23.650000   17.720000   16.240000
  C     22.900000   16.670000   17.130000
  H     22.900000   14.620000   16.550000
  H     21.330000   15.540000   16.270000
  H     22.090000   15.860000   14.150000
  H     23.500000   14.910000   14.380000
  H     23.490000   17.770000   14.070000
  H     24.750000   16.700000   14.680000
  H     23.150000   18.690000   16.260000
  H     24.630000   17.990000   16.640000
  H     22.060000   17.080000   17.680000
  H     23.590000   16.140000   17.800000
  C     23.350000   17.600000   10.380000
  C     23.120000   16.140000   10.260000
  C     24.350000   15.440000   10.730000
  C     25.370000   16.490000   11.230000
  C     24.550000   17.860000   11.210000
  H     22.550000   18.060000   10.900000
  H     23.370000   18.000000    9.320000
  H     23.030000   15.910000    9.250000
  H     22.320000   15.820000   10.870000
  H     24.800000   14.870000    9.900000
  H     24.210000   14.690000   11.480000
  H     26.370000   16.410000   10.710000
  H     25.550000   16.190000   12.270000
  H     25.220000   18.620000   10.820000
  H     24.290000   18.190000   12.160000
  C     25.690000   13.350000   18.140000
  C     25.960000   14.050000   16.800000
  C     25.440000   13.140000   15.620000
  C     24.330000   12.210000   16.300000
  C     24.570000   12.290000   17.870000
  H     25.360000   14.020000   18.940000
  H     26.690000   12.930000   18.500000
  H     27.050000   14.120000   16.760000
  H     25.520000   15.050000   16.740000
  H     26.230000   12.500000   15.180000
  H     25.080000   13.740000   14.830000
  H     24.370000   11.180000   15.950000
  H     23.350000   12.610000   16.040000
  H     24.880000   11.320000   18.270000
  H     23.600000   12.600000   18.400000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   46.014831   40.081091   32.276522
   1 C     6.0000    0    12.011   43.558187   40.459037   30.708050
   2 C     6.0000    0    12.011   44.200694   40.024400   27.930152
   3 C     6.0000    0    12.011   46.978592   39.306304   27.797871
   4 C     6.0000    0    12.011   48.093530   39.381893   30.462385
   5 H     1.0000    0     1.008   45.825859   38.663797   33.674920
   6 H     1.0000    0     1.008   46.506160   41.876331   33.145796
   7 H     1.0000    0     1.008   43.010167   42.462146   30.802536
   8 H     1.0000    0     1.008   41.970817   39.306304   31.482837
   9 H     1.0000    0     1.008   44.030619   41.857434   26.966392
  10 H     1.0000    0     1.008   42.972372   38.644899   27.117570
  11 H     1.0000    0     1.008   47.866763   40.912571   26.682933
  12 H     1.0000    0     1.008   47.243153   37.624447   26.664036
  13 H     1.0000    0     1.008   49.510825   40.761393   30.575769
  14 H     1.0000    0     1.008   49.057290   37.605550   31.029303
  15 C     6.0000    0    12.011   34.204043   30.160029   35.526851
  16 C     6.0000    0    12.011   33.769406   31.841885   38.021290
  17 C     6.0000    0    12.011   35.867002   33.863892   38.153571
  18 C     6.0000    0    12.011   37.700036   33.202488   36.093769
  19 C     6.0000    0    12.011   36.415023   31.369454   34.185146
  20 H     1.0000    0     1.008   32.578879   30.178926   34.374118
  21 H     1.0000    0     1.008   34.468605   28.270303   36.055975
  22 H     1.0000    0     1.008   34.147351   30.745844   39.589763
  23 H     1.0000    0     1.008   31.898577   32.843440   38.040187
  24 H     1.0000    0     1.008   37.057529   33.807201   39.892119
  25 H     1.0000    0     1.008   35.281187   35.885899   38.115776
  26 H     1.0000    0     1.008   39.457482   32.314317   36.944146
  27 H     1.0000    0     1.008   38.626002   34.865447   35.300084
  28 H     1.0000    0     1.008   37.813420   30.008851   33.996173
  29 H     1.0000    0     1.008   36.074872   32.125344   32.219831
  30 C     6.0000    0    12.011   31.804091   26.777419   27.684488
  31 C     6.0000    0    12.011   33.599331   24.887693   26.437269
  32 C     6.0000    0    12.011   36.263845   26.021529   26.002632
  33 C     6.0000    0    12.011   36.226050   28.534865   27.457721
  34 C     6.0000    0    12.011   33.315872   29.215166   27.797871
  35 H     1.0000    0     1.008   31.048200   26.304988   29.517522
  36 H     1.0000    0     1.008   30.178926   27.306543   26.607344
  37 H     1.0000    0     1.008   32.919029   24.339673   24.585337
  38 H     1.0000    0     1.008   33.656022   23.130248   27.438823
  39 H     1.0000    0     1.008   36.509509   26.304988   23.942830
  40 H     1.0000    0     1.008   37.681139   24.642029   26.645138
  41 H     1.0000    0     1.008   37.152016   30.065543   26.304988
  42 H     1.0000    0     1.008   37.227605   28.383687   29.271858
  43 H     1.0000    0     1.008   32.900132   30.556872   26.418371
  44 H     1.0000    0     1.008   33.089105   30.065543   29.687598
  45 C     6.0000    0    12.011   42.367660   29.366344   30.613563
  46 C     6.0000    0    12.011   43.369215   29.857673   27.873460
  47 C     6.0000    0    12.011   44.899893   32.257625   27.967947
  48 C     6.0000    0    12.011   44.692023   33.485947   30.689152
  49 C     6.0000    0    12.011   43.274728   31.501735   32.371009
  50 H     1.0000    0     1.008   43.274728   27.627796   31.274968
  51 H     1.0000    0     1.008   40.307858   29.366344   30.745844
  52 H     1.0000    0     1.008   41.744050   29.971056   26.739625
  53 H     1.0000    0     1.008   44.408564   28.175817   27.174262
  54 H     1.0000    0     1.008   44.389667   33.580433   26.588447
  55 H     1.0000    0     1.008   46.770722   31.558426   27.741180
  56 H     1.0000    0     1.008   43.747160   35.318981   30.726947
  57 H     1.0000    0     1.008   46.543955   33.996173   31.445043
  58 H     1.0000    0     1.008   41.687359   32.276522   33.410358
  59 H     1.0000    0     1.008   44.578639   30.500180   33.637125
  60 C     6.0000    0    12.011   44.125105   33.259180   19.615357
  61 C     6.0000    0    12.011   43.690468   30.500180   19.388590
  62 C     6.0000    0    12.011   46.014831   29.177372   20.276761
  63 C     6.0000    0    12.011   47.942352   31.161584   21.221624
  64 C     6.0000    0    12.011   46.392777   33.750509   21.183830
  65 H     1.0000    0     1.008   42.613324   34.128454   20.598015
  66 H     1.0000    0     1.008   44.162900   34.015070   17.612248
  67 H     1.0000    0     1.008   43.520393   30.065543   17.479967
  68 H     1.0000    0     1.008   42.178687   29.895467   20.541323
  69 H     1.0000    0     1.008   46.865208   28.100228   18.708289
  70 H     1.0000    0     1.008   45.750270   27.760077   21.694056
  71 H     1.0000    0     1.008   49.832078   31.010406   20.238967
  72 H     1.0000    0     1.008   48.282503   30.594666   23.186940
  73 H     1.0000    0     1.008   47.658893   35.186701   20.446837
  74 H     1.0000    0     1.008   45.901448   34.374118   22.979070
  75 C     6.0000    0    12.011   48.547064   25.227844   34.279632
  76 C     6.0000    0    12.011   49.057290   26.550652   31.747399
  77 C     6.0000    0    12.011   48.074633   24.831001   29.517522
  78 C     6.0000    0    12.011   45.977037   23.073556   30.802536
  79 C     6.0000    0    12.011   46.430571   23.224734   33.769406
  80 H     1.0000    0     1.008   47.923455   26.493960   35.791413
  81 H     1.0000    0     1.008   50.436791   24.434159   34.959933
  82 H     1.0000    0     1.008   51.117092   26.682933   31.671810
  83 H     1.0000    0     1.008   48.225811   28.440378   31.634015
  84 H     1.0000    0     1.008   49.567516   23.621577   28.686043
  85 H     1.0000    0     1.008   47.394331   25.964837   28.024639
  86 H     1.0000    0     1.008   46.052626   21.127138   30.141132
  87 H     1.0000    0     1.008   44.125105   23.829447   30.311207
  88 H     1.0000    0     1.008   47.016386   21.391700   34.525296
  89 H     1.0000    0     1.008   44.597537   23.810549   34.770961

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.555281325034     0.00000000     0.00000000
 C      2   1   0     1.526237203059   107.96390472     0.00000000
 C      3   2   1     1.519934209102   107.30661418     1.82660931
 C      1   2   3     1.506154042587   107.57179033   359.00442952
 H      1   2   3     1.058347768930   112.66180804   237.71497172
 H      1   2   3     1.087060255920   108.26209023   115.53079772
 H      2   1   3     1.100090905335   108.66277399   247.39583839
 H      2   1   3     1.116154111223   111.26882760   128.42853750
 H      3   2   1     1.099590832992   107.19042139   248.14998364
 H      3   2   1     1.067848303833   110.80941284   126.28324344
 H      4   3   2     1.136441815493   103.70360175   243.83719587
 H      4   3   2     1.082450922675   110.86553386   130.60576950
 H      5   1   2     1.048332008478   108.35817224   119.38014031
 H      5   1   2     1.110720486891   111.78276558   233.64841475
 C      9   2   1     6.700544753973   166.83219905   299.28183280
 C     16   9   2     1.608539710421    87.14149221   133.01817694
 C     17  16   9     1.543340532741   108.54097447   344.30362289
 C     18  17  16     1.500499916694   105.68068114   351.83373412
 C     16   9   2     1.510827587781    21.39566459   345.18499730
 H     16   9   2     1.054419271448   107.97900985   243.82679615
 H     16   9   2     1.047854951794   133.84665693    18.98910813
 H     17  16   9     1.032133712268   108.74042179   233.70200823
 H     17  16   9     1.122987088082   113.23435565   104.02118559
 H     18  17  16     1.115437134042   115.14929491   238.68434040
 H     18  17  16     1.114181313791   117.70284743   119.12701759
 H     19  18  17     1.135033039167   109.77102976   255.37455831
 H     19  18  17     1.091283647820   112.44195115   148.82670528
 H     20  16   9     1.037304198391   107.68169913   155.31155756
 H     20  16   9     1.128716084762   117.36304835   274.33463494
 C     21  16   9     3.992455384848   126.33022077    84.20303202
 C     31  21  16     1.529084693534   127.86207060     9.74783927
 C     32  31  21     1.549516053483   112.09729408   300.14014668
 C     33  32  31     1.536945021788   104.41092476     9.95588809
 C     31  21  16     1.519111582472    61.83872623   283.40954722
 H     31  21  16     1.078610216900    49.09493797   106.01070816
 H     31  21  16     1.069065012055   115.93052203   192.25976449
 H     32  31  21     1.083558950865   111.03841098   182.08263969
 H     32  31  21     1.070840791154   111.82336706    67.68068604
 H     33  32  31     1.107925990308   107.77188507   250.52371593
 H     33  32  31     1.100454451579   108.50854063   133.47130713
 H     34  33  32     1.126188261349   110.20447928   222.61848743
 H     34  33  32     1.099499886312   111.60426805   102.13032070
 H     35  31  21     1.041825321251   116.09317722   226.67111582
 H     35  31  21     1.103131905078   108.96092404   350.84810614
 C     43  34  33     2.858828431368   131.47076795    92.10692502
 C     46  43  34     1.565566989943    97.02387312   353.27200323
 C     47  46  43     1.507149627608   106.92729584   132.15533510
 C     48  47  46     1.583729774930   109.79643976   354.56419831
 C     46  43  34     1.540194792875   125.44529473   113.15226463
 H     46  43  34     1.095125563577   110.09568241   242.59228732
 H     46  43  34     1.092245393673    21.00226634   135.99212990
 H     47  46  43     1.050333280440   105.15179343    10.32870872
 H     47  46  43     1.109729696818   110.08387152   257.55524763
 H     48  47  46     1.046804661816   113.68613946   230.88923608
 H     48  47  46     1.063672882046   101.73317230   108.84766013
 H     49  48  47     1.091466902842   114.40773014   244.90952929
 H     49  48  47     1.092382716817   111.84349246   131.31267349
 H     50  46  43     1.084527546907   110.01077345    14.63354310
 H     50  46  43     1.098134782256   102.12991580   132.65728863
 C     55  48  47     3.696565973982   132.46482374   302.54741887
 C     61  55  48     1.482868841132    97.58137365    27.08947583
 C     62  61  55     1.491241093854   107.98273107   292.77584281
 C     63  62  61     1.546900126059   109.09404428     2.82105564
 C     61  55  48     1.482059378028    53.28966149   277.62749980
 H     61  55  48     1.059245014149    61.22236977   136.35323046
 H     61  55  48     1.133137237937   156.47583723   205.91894576
 H     62  61  55     1.039759587597   108.04881818   178.66936041
 H     62  61  55     1.055698820687   111.66751255    50.74973951
 H     63  62  61     1.102859918575   109.99641873   243.34995855
 H     63  62  61     1.069859803900   116.23655714   127.32487403
 H     64  63  62     1.129955751346   112.75201944   235.65621762
 H     64  63  62     1.097269337948   103.23484690   122.00093038
 H     65  61  55     1.085633455638   114.91824297   220.25175458
 H     65  61  55     1.038749247894   111.42304828   339.65660957
 C     51  46  43     3.453273809011   144.11835143   192.31495249
 C     76  51  46     1.535740863557    64.70145023   296.74681068
 C     77  76  51     1.578258533954   109.36765184   287.51368964
 C     78  77  76     1.599812489012   104.24024164    23.37037502
 C     76  51  46     1.565535052306    65.89564368   173.00121536
 H     76  51  46     1.094440496327    82.40382600    58.24841164
 H     76  51  46     1.142803570173   170.81381134   274.21551549
 H     77  76  51     1.092977584400   103.67751478   170.48513075
 H     77  76  51     1.094166349327   113.18654768    51.44233143
 H     78  77  76     1.107835727895   113.27174487   264.86451968
 H     78  77  76     1.055319856726   110.13705896   146.45001267
 H     79  78  77     1.088577052854   112.82263478   220.58997951
 H     79  78  77     1.089954127475   108.00553484   101.70132299
 H     80  76  51     1.094074951729   109.54441339   181.42434946
 H     80  76  51     1.147998257838   110.00036031   300.06479973

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.939055765517     0.00000000     0.00000000
 C      2   1   0     2.884170329183   107.96390472     0.00000000
 C      3   2   1     2.872259396782   107.30661418     1.82660931
 C      1   2   3     2.846218655987   107.57179033   359.00442952
 H      1   2   3     1.999987437725   112.66180804   237.71497172
 H      1   2   3     2.054246174758   108.26209023   115.53079772
 H      2   1   3     2.078870533500   108.66277399   247.39583839
 H      2   1   3     2.109225593462   111.26882760   128.42853750
 H      3   2   1     2.077925533725   107.19042139   248.14998364
 H      3   2   1     2.017940846818   110.80941284   126.28324344
 H      4   3   2     2.147563798417   103.70360175   243.83719587
 H      4   3   2     2.045535797266   110.86553386   130.60576950
 H      5   1   2     1.981060393447   108.35817224   119.38014031
 H      5   1   2     2.098957531560   111.78276558   233.64841475
 C      9   2   1    12.662194533092   166.83219905   299.28183280
 C     16   9   2     3.039699528232    87.14149221   133.01817694
 C     17  16   9     2.916490938260   108.54097447   344.30362289
 C     18  17  16     2.835533906524   105.68068114   351.83373412
 C     16   9   2     2.855050376479    21.39566459   345.18499730
 H     16   9   2     1.992563653365   107.97900985   243.82679615
 H     16   9   2     1.980158886965   133.84665693    18.98910813
 H     17  16   9     1.950450049774   108.74042179   233.70200823
 H     17  16   9     2.122138048406   113.23435565   104.02118559
 H     18  17  16     2.107870702946   115.14929491   238.68434040
 H     18  17  16     2.105497546597   117.70284743   119.12701759
 H     19  18  17     2.144901596977   109.77102976   255.37455831
 H     19  18  17     2.062227228807   112.44195115   148.82670528
 H     20  16   9     1.960220852526   107.68169913   155.31155756
 H     20  16   9     2.132964283152   117.36304835   274.33463494
 C     21  16   9     7.544647279261   126.33022077    84.20303202
 C     31  21  16     2.889551306350   127.86207060     9.74783927
 C     32  31  21     2.928160981196   112.09729408   300.14014668
 C     33  32  31     2.904405174074   104.41092476     9.95588809
 C     31  21  16     2.870704857739    61.83872623   283.40954722
 H     31  21  16     2.038277915189    49.09493797   106.01070816
 H     31  21  16     2.020240092141   115.93052203   192.25976449
 H     32  31  21     2.047629667094   111.03841098   182.08263969
 H     32  31  21     2.023595828313   111.82336706    67.68068604
 H     33  32  31     2.093676698336   107.77188507   250.52371593
 H     33  32  31     2.079557536339   108.50854063   133.47130713
 H     34  33  32     2.128187389186   110.20447928   222.61848743
 H     34  33  32     2.077753669407   111.60426805   102.13032070
 H     35  31  21     1.968764536549   116.09317722   226.67111582
 H     35  31  21     2.084617190187   108.96092404   350.84810614
 C     43  34  33     5.402402799154   131.47076795    92.10692502
 C     46  43  34     2.958492855300    97.02387312   353.27200323
 C     47  46  43     2.848100039021   106.92729584   132.15533510
 C     48  47  46     2.992815544755   109.79643976   354.56419831
 C     46  43  34     2.910546351426   125.44529473   113.15226463
 H     46  43  34     2.069487397417   110.09568241   242.59228732
 H     46  43  34     2.064044665079    21.00226634   135.99212990
 H     47  46  43     1.984842249375   105.15179343    10.32870872
 H     47  46  43     2.097085209666   110.08387152   257.55524763
 H     48  47  46     1.978174126545   113.68613946   230.88923608
 H     48  47  46     2.010050443146   101.73317230   108.84766013
 H     49  48  47     2.062573530611   114.40773014   244.90952929
 H     49  48  47     2.064304168213   111.84349246   131.31267349
 H     50  46  43     2.049460048348   110.01077345    14.63354310
 H     50  46  43     2.075173996597   102.12991580   132.65728863
 C     55  48  47     6.985497326797   132.46482374   302.54741887
 C     61  55  48     2.802216002265    97.58137365    27.08947583
 C     62  61  55     2.818037267034   107.98273107   292.77584281
 C     63  62  61     2.923217594779   109.09404428     2.82105564
 C     61  55  48     2.800686338682    53.28966149   277.62749980
 H     61  55  48     2.001682985464    61.22236977   136.35323046
 H     61  55  48     2.141319051849   156.47583723   205.91894576
 H     62  61  55     1.964860865677   108.04881818   178.66936041
 H     62  61  55     1.994981651002   111.66751255    50.74973951
 H     63  62  61     2.084103210186   109.99641873   243.34995855
 H     63  62  61     2.021742031061   116.23655714   127.32487403
 H     64  63  62     2.135306913493   112.75201944   235.65621762
 H     64  63  62     2.073538543870   103.23484690   122.00093038
 H     65  61  55     2.051549912978   114.91824297   220.25175458
 H     65  61  55     1.962951600336   111.42304828   339.65660957
 C     51  46  43     6.525741764474   144.11835143   192.31495249
 C     76  51  46     2.902129644795    64.70145023   296.74681068
 C     77  76  51     2.982476397698   109.36765184   287.51368964
 C     78  77  76     3.023207469860   104.24024164    23.37037502
 C     76  51  46     2.958432501913    65.89564368   173.00121536
 H     76  51  46     2.068192807930    82.40382600    58.24841164
 H     76  51  46     2.159585772494   170.81381134   274.21551549
 H     77  76  51     2.065428305030   103.67751478   170.48513075
 H     77  76  51     2.067674745181   113.18654768    51.44233143
 H     78  77  76     2.093506127094   113.27174487   264.86451968
 H     78  77  76     1.994265512901   110.13705896   146.45001267
 H     79  78  77     2.057112505565   112.82263478   220.58997951
 H     79  78  77     2.059714799465   108.00553484   101.70132299
 H     80  76  51     2.067502028750   109.54441339   181.42434946
 H     80  76  51     2.169402309533   110.00036031   300.06479973

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     89104
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    161504
          la=0 lb=0:  31153 shell pairs
          la=1 lb=0:  28223 shell pairs
          la=1 lb=1:   6402 shell pairs
          la=2 lb=0:  10329 shell pairs
          la=2 lb=1:   4551 shell pairs
          la=2 lb=2:    827 shell pairs
          la=3 lb=0:   4691 shell pairs
          la=3 lb=1:   2079 shell pairs
          la=3 lb=2:    690 shell pairs
          la=3 lb=3:    159 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 (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3059.669992532889 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.1 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            ....   3059.6699925329 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 3.693e-05
Time for diagonalization                   ...    0.334 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.221 sec
Total time needed                          ...    0.565 sec

Time for model grid setup =    0.959 sec

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

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

Total number of grid points                  ...    46624
Total number of batches                      ...      782
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94813
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
UseSFitting                                  ... on

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

Total number of grid points                  ...   204200
Total number of batches                      ...     3240
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    4.621 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4237514197   0.000000000000 0.04646162  0.00043954  0.2213853 0.7000
  1  -1170.0585340941  -0.634782674403 0.03706494  0.00035269  0.1628554 0.7000
                               ***Turning on DIIS***
  2  -1170.4340578106  -0.375523716516 0.02706291  0.00023689  0.1208966 0.7000
  3  -1174.8284031320  -4.394345321410 0.06742686  0.00052531  0.0891285 0.0000
  4  -1170.9828611711   3.845541960909 0.00535131  0.00009370  0.0080893 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  -1171.22866038  -0.2457992050  0.000942  0.000942  0.002803  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20363337   0.0250270080  0.000320  0.000430  0.003690  0.000043
  7  -1171.20376206  -0.0001286913  0.000138  0.000300  0.001017  0.000015
  8  -1171.20378191  -0.0000198549  0.000045  0.000043  0.000443  0.000005
  9  -1171.20378323  -0.0000013110  0.000009  0.000009  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.672878011 Eh
New exchange energy                            =   -177.672777155 Eh
Exchange energy change after final integration =      0.000100856 Eh
Total energy after final integration           =  -1171.203682389 Eh
Final COS-X integration done in                =    45.122 sec

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

Total Energy       :        -1171.20368239 Eh          -31870.07244 eV

Components:
Nuclear Repulsion  :         3059.66999253 Eh           83257.85324 eV
Electronic Energy  :        -4230.87367492 Eh         -115127.92569 eV
One Electron Energy:        -7672.07355408 Eh         -208767.73495 eV
Two Electron Energy:         3441.19987916 Eh           93639.80927 eV
Max COSX asymmetry :            0.00000468 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2342.28369593 Eh          -63736.77968 eV
Kinetic Energy     :         1171.08001354 Eh           31866.70724 eV
Virial Ratio       :            2.00010560


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

  Last Energy change         ...   -1.9552e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0439e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2834e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0690e-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     -11.224120      -305.4238 
   1   2.0000     -11.219434      -305.2963 
   2   2.0000     -11.218829      -305.2798 
   3   2.0000     -11.217020      -305.2306 
   4   2.0000     -11.215569      -305.1912 
   5   2.0000     -11.214029      -305.1492 
   6   2.0000     -11.213660      -305.1392 
   7   2.0000     -11.212781      -305.1153 
   8   2.0000     -11.212614      -305.1107 
   9   2.0000     -11.212323      -305.1028 
  10   2.0000     -11.211581      -305.0826 
  11   2.0000     -11.210183      -305.0446 
  12   2.0000     -11.209657      -305.0303 
  13   2.0000     -11.208075      -304.9872 
  14   2.0000     -11.207992      -304.9850 
  15   2.0000     -11.207342      -304.9673 
  16   2.0000     -11.205392      -304.9142 
  17   2.0000     -11.204955      -304.9023 
  18   2.0000     -11.204526      -304.8907 
  19   2.0000     -11.203950      -304.8750 
  20   2.0000     -11.203280      -304.8567 
  21   2.0000     -11.203045      -304.8503 
  22   2.0000     -11.202950      -304.8478 
  23   2.0000     -11.202323      -304.8307 
  24   2.0000     -11.201129      -304.7982 
  25   2.0000     -11.201106      -304.7976 
  26   2.0000     -11.200430      -304.7792 
  27   2.0000     -11.198604      -304.7295 
  28   2.0000     -11.196629      -304.6758 
  29   2.0000     -11.186804      -304.4084 
  30   2.0000      -1.120008       -30.4770 
  31   2.0000      -1.113099       -30.2890 
  32   2.0000      -1.108810       -30.1723 
  33   2.0000      -1.106088       -30.0982 
  34   2.0000      -1.100854       -29.9558 
  35   2.0000      -1.090715       -29.6799 
  36   2.0000      -0.973954       -26.5026 
  37   2.0000      -0.972148       -26.4535 
  38   2.0000      -0.971540       -26.4369 
  39   2.0000      -0.968035       -26.3416 
  40   2.0000      -0.967233       -26.3197 
  41   2.0000      -0.959660       -26.1137 
  42   2.0000      -0.955820       -26.0092 
  43   2.0000      -0.954960       -25.9858 
  44   2.0000      -0.954050       -25.9610 
  45   2.0000      -0.952817       -25.9275 
  46   2.0000      -0.950013       -25.8512 
  47   2.0000      -0.948799       -25.8181 
  48   2.0000      -0.788861       -21.4660 
  49   2.0000      -0.783214       -21.3123 
  50   2.0000      -0.778154       -21.1747 
  51   2.0000      -0.775955       -21.1148 
  52   2.0000      -0.775199       -21.0942 
  53   2.0000      -0.770292       -20.9607 
  54   2.0000      -0.769583       -20.9414 
  55   2.0000      -0.763537       -20.7769 
  56   2.0000      -0.762237       -20.7415 
  57   2.0000      -0.760683       -20.6992 
  58   2.0000      -0.759955       -20.6794 
  59   2.0000      -0.755064       -20.5463 
  60   2.0000      -0.671944       -18.2845 
  61   2.0000      -0.667761       -18.1707 
  62   2.0000      -0.662832       -18.0366 
  63   2.0000      -0.655830       -17.8461 
  64   2.0000      -0.653836       -17.7918 
  65   2.0000      -0.646198       -17.5839 
  66   2.0000      -0.642295       -17.4777 
  67   2.0000      -0.639100       -17.3908 
  68   2.0000      -0.637608       -17.3502 
  69   2.0000      -0.636407       -17.3175 
  70   2.0000      -0.628360       -17.0985 
  71   2.0000      -0.622446       -16.9376 
  72   2.0000      -0.592832       -16.1318 
  73   2.0000      -0.584642       -15.9089 
  74   2.0000      -0.581306       -15.8181 
  75   2.0000      -0.579538       -15.7700 
  76   2.0000      -0.577170       -15.7056 
  77   2.0000      -0.574538       -15.6340 
  78   2.0000      -0.570418       -15.5219 
  79   2.0000      -0.569563       -15.4986 
  80   2.0000      -0.567984       -15.4556 
  81   2.0000      -0.564695       -15.3661 
  82   2.0000      -0.564365       -15.3572 
  83   2.0000      -0.554517       -15.0892 
  84   2.0000      -0.494118       -13.4456 
  85   2.0000      -0.492120       -13.3913 
  86   2.0000      -0.488892       -13.3034 
  87   2.0000      -0.487131       -13.2555 
  88   2.0000      -0.481631       -13.1059 
  89   2.0000      -0.480759       -13.0821 
  90   2.0000      -0.475867       -12.9490 
  91   2.0000      -0.474346       -12.9076 
  92   2.0000      -0.472103       -12.8466 
  93   2.0000      -0.471539       -12.8312 
  94   2.0000      -0.471266       -12.8238 
  95   2.0000      -0.468841       -12.7578 
  96   2.0000      -0.468436       -12.7468 
  97   2.0000      -0.467013       -12.7081 
  98   2.0000      -0.465781       -12.6746 
  99   2.0000      -0.465382       -12.6637 
 100   2.0000      -0.463882       -12.6229 
 101   2.0000      -0.459914       -12.5149 
 102   2.0000      -0.457146       -12.4396 
 103   2.0000      -0.456563       -12.4237 
 104   2.0000      -0.455890       -12.4054 
 105   2.0000      -0.453342       -12.3361 
 106   2.0000      -0.452284       -12.3073 
 107   2.0000      -0.449873       -12.2417 
 108   2.0000      -0.447243       -12.1701 
 109   2.0000      -0.446635       -12.1536 
 110   2.0000      -0.445051       -12.1105 
 111   2.0000      -0.444104       -12.0847 
 112   2.0000      -0.443347       -12.0641 
 113   2.0000      -0.442859       -12.0508 
 114   2.0000      -0.440485       -11.9862 
 115   2.0000      -0.437830       -11.9140 
 116   2.0000      -0.435643       -11.8545 
 117   2.0000      -0.433110       -11.7855 
 118   2.0000      -0.431991       -11.7551 
 119   2.0000      -0.426602       -11.6084 
 120   0.0000       0.107580         2.9274 
 121   0.0000       0.123417         3.3583 
 122   0.0000       0.126460         3.4412 
 123   0.0000       0.131417         3.5761 
 124   0.0000       0.140723         3.8293 
 125   0.0000       0.144852         3.9416 
 126   0.0000       0.147526         4.0144 
 127   0.0000       0.149913         4.0794 
 128   0.0000       0.154204         4.1961 
 129   0.0000       0.156279         4.2526 
 130   0.0000       0.158267         4.3067 
 131   0.0000       0.167677         4.5627 
 132   0.0000       0.168876         4.5953 
 133   0.0000       0.168936         4.5970 
 134   0.0000       0.177045         4.8177 
 135   0.0000       0.177622         4.8333 
 136   0.0000       0.181983         4.9520 
 137   0.0000       0.184706         5.0261 
 138   0.0000       0.187509         5.1024 
 139   0.0000       0.189496         5.1564 
 140   0.0000       0.191843         5.2203 
 141   0.0000       0.194519         5.2931 
 142   0.0000       0.197126         5.3641 
 143   0.0000       0.200180         5.4472 
 144   0.0000       0.201592         5.4856 
 145   0.0000       0.204952         5.5770 
 146   0.0000       0.206420         5.6170 
 147   0.0000       0.207602         5.6491 
 148   0.0000       0.213713         5.8154 
 149   0.0000       0.214576         5.8389 
 150   0.0000       0.217086         5.9072 
 151   0.0000       0.224261         6.1025 
 152   0.0000       0.226363         6.1597 
 153   0.0000       0.231984         6.3126 
 154   0.0000       0.232540         6.3277 
 155   0.0000       0.235968         6.4210 
 156   0.0000       0.239552         6.5186 
 157   0.0000       0.244611         6.6562 
 158   0.0000       0.248730         6.7683 
 159   0.0000       0.253375         6.8947 
 160   0.0000       0.255220         6.9449 
 161   0.0000       0.258825         7.0430 
 162   0.0000       0.261240         7.1087 
 163   0.0000       0.267659         7.2834 
 164   0.0000       0.268072         7.2946 
 165   0.0000       0.269752         7.3403 
 166   0.0000       0.272852         7.4247 
 167   0.0000       0.274165         7.4604 
 168   0.0000       0.276467         7.5230 
 169   0.0000       0.279004         7.5921 
 170   0.0000       0.281085         7.6487 
 171   0.0000       0.283297         7.7089 
 172   0.0000       0.284783         7.7493 
 173   0.0000       0.286330         7.7914 
 174   0.0000       0.287461         7.8222 
 175   0.0000       0.288316         7.8455 
 176   0.0000       0.291627         7.9356 
 177   0.0000       0.292361         7.9555 
 178   0.0000       0.294931         8.0255 
 179   0.0000       0.298808         8.1310 
 180   0.0000       0.300005         8.1636 
 181   0.0000       0.301404         8.2016 
 182   0.0000       0.310842         8.4584 
 183   0.0000       0.311819         8.4850 
 184   0.0000       0.315407         8.5826 
 185   0.0000       0.316672         8.6171 
 186   0.0000       0.319833         8.7031 
 187   0.0000       0.322220         8.7681 
 188   0.0000       0.322909         8.7868 
 189   0.0000       0.325007         8.8439 
 190   0.0000       0.328518         8.9394 
 191   0.0000       0.329372         8.9627 
 192   0.0000       0.331898         9.0314 
 193   0.0000       0.335037         9.1168 
 194   0.0000       0.339276         9.2322 
 195   0.0000       0.339925         9.2498 
 196   0.0000       0.345786         9.4093 
 197   0.0000       0.347728         9.4622 
 198   0.0000       0.348586         9.4855 
 199   0.0000       0.350460         9.5365 
 200   0.0000       0.353646         9.6232 
 201   0.0000       0.356004         9.6874 
 202   0.0000       0.361675         9.8417 
 203   0.0000       0.364734         9.9249 
 204   0.0000       0.366399         9.9702 
 205   0.0000       0.368292        10.0217 
 206   0.0000       0.371605        10.1119 
 207   0.0000       0.372353        10.1323 
 208   0.0000       0.376827        10.2540 
 209   0.0000       0.382041        10.3959 
 210   0.0000       0.382470        10.4075 
 211   0.0000       0.386739        10.5237 
 212   0.0000       0.394190        10.7265 
 213   0.0000       0.395069        10.7504 
 214   0.0000       0.396821        10.7981 
 215   0.0000       0.404245        11.0001 
 216   0.0000       0.408719        11.1218 
 217   0.0000       0.413431        11.2500 
 218   0.0000       0.417237        11.3536 
 219   0.0000       0.419237        11.4080 
 220   0.0000       0.421752        11.4764 
 221   0.0000       0.425978        11.5914 
 222   0.0000       0.427023        11.6199 
 223   0.0000       0.430489        11.7142 
 224   0.0000       0.433005        11.7827 
 225   0.0000       0.437830        11.9139 
 226   0.0000       0.440473        11.9859 
 227   0.0000       0.441647        12.0178 
 228   0.0000       0.443618        12.0715 
 229   0.0000       0.452558        12.3147 
 230   0.0000       0.459304        12.4983 
 231   0.0000       0.461887        12.5686 
 232   0.0000       0.466252        12.6874 
 233   0.0000       0.470488        12.8026 
 234   0.0000       0.472408        12.8549 
 235   0.0000       0.474880        12.9221 
 236   0.0000       0.475760        12.9461 
 237   0.0000       0.481840        13.1115 
 238   0.0000       0.486173        13.2294 
 239   0.0000       0.491430        13.3725 
 240   0.0000       0.491840        13.3836 
 241   0.0000       0.499208        13.5841 
 242   0.0000       0.500746        13.6260 
 243   0.0000       0.503919        13.7123 
 244   0.0000       0.506696        13.7879 
 245   0.0000       0.508627        13.8405 
 246   0.0000       0.514258        13.9937 
 247   0.0000       0.515675        14.0322 
 248   0.0000       0.519334        14.1318 
 249   0.0000       0.520835        14.1726 
 250   0.0000       0.522337        14.2135 
 251   0.0000       0.529674        14.4131 
 252   0.0000       0.534044        14.5321 
 253   0.0000       0.535360        14.5679 
 254   0.0000       0.537746        14.6328 
 255   0.0000       0.540675        14.7125 
 256   0.0000       0.546630        14.8746 
 257   0.0000       0.551611        15.0101 
 258   0.0000       0.552655        15.0385 
 259   0.0000       0.556089        15.1320 
 260   0.0000       0.557320        15.1654 
 261   0.0000       0.560073        15.2404 
 262   0.0000       0.564764        15.3680 
 263   0.0000       0.566476        15.4146 
 264   0.0000       0.568631        15.4732 
 265   0.0000       0.570200        15.5159 
 266   0.0000       0.572870        15.5886 
 267   0.0000       0.575626        15.6636 
 268   0.0000       0.577796        15.7226 
 269   0.0000       0.578653        15.7460 
 270   0.0000       0.579157        15.7597 
 271   0.0000       0.584426        15.9031 
 272   0.0000       0.588058        16.0019 
 273   0.0000       0.589335        16.0366 
 274   0.0000       0.590128        16.0582 
 275   0.0000       0.593499        16.1499 
 276   0.0000       0.594903        16.1881 
 277   0.0000       0.597299        16.2533 
 278   0.0000       0.598617        16.2892 
 279   0.0000       0.600355        16.3365 
 280   0.0000       0.602217        16.3871 
 281   0.0000       0.602983        16.4080 
 282   0.0000       0.605112        16.4659 
 283   0.0000       0.606563        16.5054 
 284   0.0000       0.606807        16.5121 
 285   0.0000       0.607742        16.5375 
 286   0.0000       0.611120        16.6294 
 287   0.0000       0.611801        16.6479 
 288   0.0000       0.614884        16.7318 
 289   0.0000       0.616772        16.7832 
 290   0.0000       0.620086        16.8734 
 291   0.0000       0.621590        16.9143 
 292   0.0000       0.621899        16.9227 
 293   0.0000       0.624416        16.9912 
 294   0.0000       0.627269        17.0689 
 295   0.0000       0.629923        17.1411 
 296   0.0000       0.631946        17.1961 
 297   0.0000       0.633318        17.2335 
 298   0.0000       0.635324        17.2881 
 299   0.0000       0.637833        17.3563 
 300   0.0000       0.639594        17.4042 
 301   0.0000       0.641853        17.4657 
 302   0.0000       0.644043        17.5253 
 303   0.0000       0.647185        17.6108 
 304   0.0000       0.650962        17.7136 
 305   0.0000       0.655900        17.8479 
 306   0.0000       0.657219        17.8838 
 307   0.0000       0.660702        17.9786 
 308   0.0000       0.662410        18.0251 
 309   0.0000       0.666645        18.1403 
 310   0.0000       0.668539        18.1919 
 311   0.0000       0.671211        18.2646 
 312   0.0000       0.677269        18.4294 
 313   0.0000       0.678497        18.4628 
 314   0.0000       0.679965        18.5028 
 315   0.0000       0.683921        18.6104 
 316   0.0000       0.688293        18.7294 
 317   0.0000       0.692557        18.8454 
 318   0.0000       0.694809        18.9067 
 319   0.0000       0.697304        18.9746 
 320   0.0000       0.698464        19.0062 
 321   0.0000       0.700585        19.0639 
 322   0.0000       0.702840        19.1252 
 323   0.0000       0.705439        19.1960 
 324   0.0000       0.707758        19.2591 
 325   0.0000       0.710165        19.3246 
 326   0.0000       0.712915        19.3994 
 327   0.0000       0.715133        19.4597 
 328   0.0000       0.716648        19.5010 
 329   0.0000       0.720166        19.5967 
 330   0.0000       0.723290        19.6817 
 331   0.0000       0.728228        19.8161 
 332   0.0000       0.730207        19.8699 
 333   0.0000       0.733724        19.9656 
 334   0.0000       0.734614        19.9899 
 335   0.0000       0.736525        20.0419 
 336   0.0000       0.740856        20.1597 
 337   0.0000       0.741757        20.1842 
 338   0.0000       0.745281        20.2801 
 339   0.0000       0.749048        20.3826 
 340   0.0000       0.751750        20.4562 
 341   0.0000       0.754570        20.5329 
 342   0.0000       0.757197        20.6044 
 343   0.0000       0.762038        20.7361 
 344   0.0000       0.765704        20.8359 
 345   0.0000       0.771864        21.0035 
 346   0.0000       0.775092        21.0913 
 347   0.0000       0.778559        21.1857 
 348   0.0000       0.784654        21.3515 
 349   0.0000       0.790836        21.5197 
 350   0.0000       0.792108        21.5543 
 351   0.0000       0.795684        21.6517 
 352   0.0000       0.801040        21.7974 
 353   0.0000       0.803340        21.8600 
 354   0.0000       0.804538        21.8926 
 355   0.0000       0.813439        22.1348 
 356   0.0000       0.818468        22.2716 
 357   0.0000       0.819661        22.3041 
 358   0.0000       0.825833        22.4720 
 359   0.0000       0.832946        22.6656 
 360   0.0000       0.835537        22.7361 
 361   0.0000       0.838448        22.8153 
 362   0.0000       0.846043        23.0220 
 363   0.0000       0.848757        23.0959 
 364   0.0000       0.850930        23.1550 
 365   0.0000       0.860130        23.4053 
 366   0.0000       0.862257        23.4632 
 367   0.0000       0.869189        23.6518 
 368   0.0000       0.872332        23.7374 
 369   0.0000       0.876569        23.8526 
 370   0.0000       0.883019        24.0282 
 371   0.0000       0.884969        24.0812 
 372   0.0000       0.886621        24.1262 
 373   0.0000       0.892515        24.2866 
 374   0.0000       0.897031        24.4095 
 375   0.0000       0.904439        24.6110 
 376   0.0000       0.907894        24.7051 
 377   0.0000       0.912164        24.8213 
 378   0.0000       0.913250        24.8508 
 379   0.0000       0.918137        24.9838 
 380   0.0000       0.926163        25.2022 
 381   0.0000       0.932185        25.3660 
 382   0.0000       0.937037        25.4981 
 383   0.0000       0.942017        25.6336 
 384   0.0000       0.952752        25.9257 
 385   0.0000       0.961380        26.1605 
 386   0.0000       0.964346        26.2412 
 387   0.0000       0.967660        26.3314 
 388   0.0000       0.972643        26.4670 
 389   0.0000       0.980797        26.6888 
 390   0.0000       0.982571        26.7371 
 391   0.0000       0.997532        27.1442 
 392   0.0000       1.006476        27.3876 
 393   0.0000       1.011348        27.5202 
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 1064   0.0000       4.075707       110.9056 
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 1066   0.0000       4.084332       111.1403 
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 1069   0.0000       4.113800       111.9422 
 1070   0.0000       4.127414       112.3126 
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 1078   0.0000       4.176515       113.6487 
 1079   0.0000       4.177811       113.6840 
 1080   0.0000       4.182937       113.8235 
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 1083   0.0000       4.189646       114.0061 
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 1090   0.0000       4.220196       114.8374 
 1091   0.0000       4.222162       114.8909 
 1092   0.0000       4.226375       115.0055 
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 1123   0.0000       4.373346       119.0048 
 1124   0.0000       4.382274       119.2477 
 1125   0.0000       4.383730       119.2874 
 1126   0.0000       4.387234       119.3827 
 1127   0.0000       4.391197       119.4905 
 1128   0.0000       4.394656       119.5847 
 1129   0.0000       4.398911       119.7005 
 1130   0.0000       4.402603       119.8009 
 1131   0.0000       4.417881       120.2166 
 1132   0.0000       4.422370       120.3388 
 1133   0.0000       4.435354       120.6921 
 1134   0.0000       4.438290       120.7720 
 1135   0.0000       4.452106       121.1480 
 1136   0.0000       4.455386       121.2372 
 1137   0.0000       4.460022       121.3634 
 1138   0.0000       4.460779       121.3840 
 1139   0.0000       4.464156       121.4759 
 1140   0.0000       4.488656       122.1425 
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 1149   0.0000       4.525350       123.1410 
 1150   0.0000       4.531314       123.3033 
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 1180   0.0000       4.731454       128.7494 
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 1187   0.0000       4.786329       130.2426 
 1188   0.0000       4.795286       130.4864 
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 1194   0.0000       4.851506       132.0162 
 1195   0.0000       4.856856       132.1618 
 1196   0.0000       4.864709       132.3755 
 1197   0.0000       4.868832       132.4876 
 1198   0.0000       4.879199       132.7697 
 1199   0.0000       4.883621       132.8901 
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 1204   0.0000       4.951684       134.7422 
 1205   0.0000       4.959888       134.9654 
 1206   0.0000       4.981195       135.5452 
 1207   0.0000       5.024713       136.7294 
 1208   0.0000       5.030947       136.8990 
 1209   0.0000       5.037847       137.0868 
 1210   0.0000       5.047359       137.3456 
 1211   0.0000       5.089687       138.4974 
 1212   0.0000       5.100194       138.7833 
 1213   0.0000       5.114888       139.1832 
 1214   0.0000       5.119399       139.3059 
 1215   0.0000       5.120102       139.3250 
 1216   0.0000       5.124128       139.4346 
 1217   0.0000       5.138767       139.8329 
 1218   0.0000       5.142465       139.9336 
 1219   0.0000       5.173853       140.7877 
 1220   0.0000       5.184367       141.0738 
 1221   0.0000       5.188094       141.1752 
 1222   0.0000       5.198469       141.4575 
 1223   0.0000       5.206406       141.6735 
 1224   0.0000       5.221636       142.0879 
 1225   0.0000       5.227970       142.2603 
 1226   0.0000       5.230413       142.3268 
 1227   0.0000       5.234100       142.4271 
 1228   0.0000       5.240555       142.6028 
 1229   0.0000       5.247437       142.7900 
 1230   0.0000       5.254012       142.9689 
 1231   0.0000       5.261542       143.1738 
 1232   0.0000       5.265384       143.2784 
 1233   0.0000       5.270782       143.4253 
 1234   0.0000       5.281295       143.7113 
 1235   0.0000       5.287292       143.8745 
 1236   0.0000       5.290801       143.9700 
 1237   0.0000       5.297642       144.1562 
 1238   0.0000       5.308771       144.4590 
 1239   0.0000       5.313902       144.5986 
 1240   0.0000       5.315443       144.6406 
 1241   0.0000       5.322716       144.8385 
 1242   0.0000       5.338490       145.2677 
 1243   0.0000       5.348140       145.5303 
 1244   0.0000       5.353622       145.6795 
 1245   0.0000       5.363208       145.9403 
 1246   0.0000       5.365355       145.9987 
 1247   0.0000       5.389358       146.6519 
 1248   0.0000       5.402165       147.0004 
 1249   0.0000       5.404000       147.0503 
 1250   0.0000       5.409346       147.1958 
 1251   0.0000       5.414294       147.3304 
 1252   0.0000       5.417123       147.4074 
 1253   0.0000       5.423604       147.5838 
 1254   0.0000       5.439087       148.0051 
 1255   0.0000       5.462698       148.6476 
 1256   0.0000       5.476828       149.0321 
 1257   0.0000       5.487205       149.3144 
 1258   0.0000       5.495187       149.5316 
 1259   0.0000       5.520476       150.2198 
 1260   0.0000      23.315034       634.4343 
 1261   0.0000      23.322120       634.6272 
 1262   0.0000      23.331744       634.8890 
 1263   0.0000      23.350087       635.3882 
 1264   0.0000      23.385770       636.3591 
 1265   0.0000      23.461656       638.4241 
 1266   0.0000      23.530929       640.3091 
 1267   0.0000      23.547249       640.7532 
 1268   0.0000      23.581867       641.6952 
 1269   0.0000      23.595196       642.0579 
 1270   0.0000      23.606378       642.3622 
 1271   0.0000      23.614507       642.5834 
 1272   0.0000      23.631402       643.0431 
 1273   0.0000      23.634531       643.1283 
 1274   0.0000      23.656050       643.7138 
 1275   0.0000      23.666816       644.0068 
 1276   0.0000      23.675002       644.2296 
 1277   0.0000      23.679969       644.3647 
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 1279   0.0000      23.699248       644.8893 
 1280   0.0000      23.705188       645.0509 
 1281   0.0000      23.729493       645.7123 
 1282   0.0000      23.741837       646.0482 
 1283   0.0000      23.747720       646.2083 
 1284   0.0000      23.754338       646.3884 
 1285   0.0000      23.781019       647.1144 
 1286   0.0000      23.783037       647.1693 
 1287   0.0000      23.787005       647.2773 
 1288   0.0000      23.851773       649.0397 
 1289   0.0000      23.876036       649.7000 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.164765
   1 C :   -0.170176
   2 C :   -0.163132
   3 C :   -0.166182
   4 C :   -0.156062
   5 H :    0.086188
   6 H :    0.080118
   7 H :    0.084333
   8 H :    0.087210
   9 H :    0.081048
  10 H :    0.083201
  11 H :    0.075860
  12 H :    0.087492
  13 H :    0.085339
  14 H :    0.079066
  15 C :   -0.184928
  16 C :   -0.118611
  17 C :   -0.178211
  18 C :   -0.218999
  19 C :   -0.137542
  20 H :    0.079584
  21 H :    0.089770
  22 H :    0.080584
  23 H :    0.092414
  24 H :    0.077503
  25 H :    0.088525
  26 H :    0.085789
  27 H :    0.083896
  28 H :    0.066158
  29 H :    0.106221
  30 C :   -0.171401
  31 C :   -0.159853
  32 C :   -0.183160
  33 C :   -0.150118
  34 C :   -0.120985
  35 H :    0.086924
  36 H :    0.080852
  37 H :    0.078589
  38 H :    0.086871
  39 H :    0.084442
  40 H :    0.087137
  41 H :    0.073869
  42 H :    0.069414
  43 H :    0.085643
  44 H :    0.055993
  45 C :   -0.020207
  46 C :   -0.186533
  47 C :   -0.148029
  48 C :   -0.180029
  49 C :   -0.108656
  50 H :    0.026981
  51 H :    0.022845
  52 H :    0.075889
  53 H :    0.074186
  54 H :    0.074852
  55 H :    0.084477
  56 H :    0.048598
  57 H :    0.080071
  58 H :    0.039503
  59 H :    0.083888
  60 C :   -0.160316
  61 C :   -0.098376
  62 C :   -0.190179
  63 C :   -0.177635
  64 C :   -0.134242
  65 H :    0.065865
  66 H :    0.082524
  67 H :    0.070322
  68 H :    0.075990
  69 H :    0.073448
  70 H :    0.079222
  71 H :    0.100721
  72 H :    0.064138
  73 H :    0.083838
  74 H :    0.064719
  75 C :   -0.208428
  76 C :   -0.134167
  77 C :   -0.168054
  78 C :   -0.180136
  79 C :   -0.179377
  80 H :    0.091281
  81 H :    0.087673
  82 H :    0.082048
  83 H :    0.076790
  84 H :    0.091546
  85 H :    0.072719
  86 H :    0.097837
  87 H :    0.094619
  88 H :    0.093997
  89 H :    0.087873
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240596
   1 C :   -0.244192
   2 C :   -0.252652
   3 C :   -0.242989
   4 C :   -0.249413
   5 H :    0.115604
   6 H :    0.123181
   7 H :    0.124198
   8 H :    0.119256
   9 H :    0.127234
  10 H :    0.114995
  11 H :    0.131411
  12 H :    0.117722
  13 H :    0.115975
  14 H :    0.122409
  15 C :   -0.220391
  16 C :   -0.210962
  17 C :   -0.260033
  18 C :   -0.265562
  19 C :   -0.250817
  20 H :    0.112971
  21 H :    0.112922
  22 H :    0.113420
  23 H :    0.126503
  24 H :    0.126687
  25 H :    0.120008
  26 H :    0.126747
  27 H :    0.117400
  28 H :    0.119409
  29 H :    0.127192
  30 C :   -0.243060
  31 C :   -0.238660
  32 C :   -0.241360
  33 C :   -0.240015
  34 C :   -0.231136
  35 H :    0.118784
  36 H :    0.122799
  37 H :    0.122844
  38 H :    0.116299
  39 H :    0.123394
  40 H :    0.121637
  41 H :    0.121460
  42 H :    0.117558
  43 H :    0.110112
  44 H :    0.121199
  45 C :   -0.235614
  46 C :   -0.240957
  47 C :   -0.234371
  48 C :   -0.219539
  49 C :   -0.237187
  50 H :    0.123087
  51 H :    0.115494
  52 H :    0.112083
  53 H :    0.121075
  54 H :    0.109995
  55 H :    0.125350
  56 H :    0.122537
  57 H :    0.118822
  58 H :    0.121579
  59 H :    0.122895
  60 C :   -0.255861
  61 C :   -0.250273
  62 C :   -0.250767
  63 C :   -0.221266
  64 C :   -0.231670
  65 H :    0.123825
  66 H :    0.132778
  67 H :    0.123655
  68 H :    0.123175
  69 H :    0.121558
  70 H :    0.114305
  71 H :    0.119836
  72 H :    0.118148
  73 H :    0.122867
  74 H :    0.107306
  75 C :   -0.250163
  76 C :   -0.243909
  77 C :   -0.223176
  78 C :   -0.229284
  79 C :   -0.236117
  80 H :    0.118463
  81 H :    0.126026
  82 H :    0.123406
  83 H :    0.119111
  84 H :    0.118934
  85 H :    0.104220
  86 H :    0.113669
  87 H :    0.114187
  88 H :    0.117288
  89 H :    0.124990

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763623  s :     2.763623
      pz      :     1.006411  p :     3.031462
      px      :     1.005275
      py      :     1.019776
      dz2     :     0.059620  d :     0.402605
      dxz     :     0.094503
      dyz     :     0.097940
      dx2y2   :     0.085962
      dxy     :     0.064580
      f0      :     0.006223  f :     0.042907
      f+1     :     0.010707
      f-1     :     0.002573
      f+2     :     0.006389
      f-2     :     0.005359
      f+3     :     0.005350
      f-3     :     0.006305
  1 C s       :     2.780105  s :     2.780105
      pz      :     1.008915  p :     3.026326
      px      :     0.995686
      py      :     1.021725
      dz2     :     0.102994  d :     0.396778
      dxz     :     0.103957
      dyz     :     0.061193
      dx2y2   :     0.058846
      dxy     :     0.069788
      f0      :     0.006236  f :     0.040983
      f+1     :     0.009139
      f-1     :     0.007912
      f+2     :     0.004537
      f-2     :     0.005852
      f+3     :     0.002894
      f-3     :     0.004412
  2 C s       :     2.765266  s :     2.765266
      pz      :     1.006317  p :     3.030527
      px      :     1.010058
      py      :     1.014152
      dz2     :     0.079177  d :     0.412759
      dxz     :     0.095882
      dyz     :     0.088945
      dx2y2   :     0.069572
      dxy     :     0.079182
      f0      :     0.009927  f :     0.044100
      f+1     :     0.007635
      f-1     :     0.004309
      f+2     :     0.006659
      f-2     :     0.004552
      f+3     :     0.005418
      f-3     :     0.005601
  3 C s       :     2.771279  s :     2.771279
      pz      :     0.998490  p :     3.020682
      px      :     1.008947
      py      :     1.013244
      dz2     :     0.070073  d :     0.408265
      dxz     :     0.100857
      dyz     :     0.097060
      dx2y2   :     0.070461
      dxy     :     0.069814
      f0      :     0.009723  f :     0.042764
      f+1     :     0.006537
      f-1     :     0.003505
      f+2     :     0.005911
      f-2     :     0.006102
      f+3     :     0.005285
      f-3     :     0.005700
  4 C s       :     2.758913  s :     2.758913
      pz      :     1.006453  p :     3.030410
      px      :     1.005707
      py      :     1.018250
      dz2     :     0.112908  d :     0.416047
      dxz     :     0.095804
      dyz     :     0.067163
      dx2y2   :     0.038593
      dxy     :     0.101579
      f0      :     0.006475  f :     0.044043
      f+1     :     0.009592
      f-1     :     0.007499
      f+2     :     0.007488
      f-2     :     0.005525
      f+3     :     0.004795
      f-3     :     0.002669
  5 H s       :     0.820668  s :     0.820668
      pz      :     0.024125  p :     0.063728
      px      :     0.014141
      py      :     0.025461
  6 H s       :     0.818314  s :     0.818314
      pz      :     0.015884  p :     0.058505
      px      :     0.013944
      py      :     0.028677
  7 H s       :     0.818713  s :     0.818713
      pz      :     0.012404  p :     0.057088
      px      :     0.013049
      py      :     0.031635
  8 H s       :     0.825695  s :     0.825695
      pz      :     0.013711  p :     0.055048
      px      :     0.023317
      py      :     0.018020
  9 H s       :     0.816522  s :     0.816522
      pz      :     0.015958  p :     0.056244
      px      :     0.012010
      py      :     0.028276
 10 H s       :     0.823044  s :     0.823044
      pz      :     0.016767  p :     0.061961
      px      :     0.021351
      py      :     0.023843
 11 H s       :     0.817700  s :     0.817700
      pz      :     0.015174  p :     0.050889
      px      :     0.013689
      py      :     0.022026
 12 H s       :     0.821726  s :     0.821726
      pz      :     0.019264  p :     0.060552
      px      :     0.013076
      py      :     0.028211
 13 H s       :     0.818844  s :     0.818844
      pz      :     0.014594  p :     0.065180
      px      :     0.024868
      py      :     0.025719
 14 H s       :     0.822554  s :     0.822554
      pz      :     0.012414  p :     0.055038
      px      :     0.015529
      py      :     0.027094
 15 C s       :     2.766541  s :     2.766541
      pz      :     1.000122  p :     3.034879
      px      :     1.022079
      py      :     1.012678
      dz2     :     0.070415  d :     0.379557
      dxz     :     0.094853
      dyz     :     0.068954
      dx2y2   :     0.098242
      dxy     :     0.047093
      f0      :     0.006640  f :     0.039414
      f+1     :     0.004898
      f-1     :     0.005646
      f+2     :     0.006478
      f-2     :     0.005523
      f+3     :     0.005066
      f-3     :     0.005163
 16 C s       :     2.784392  s :     2.784392
      pz      :     1.005408  p :     3.024924
      px      :     1.007504
      py      :     1.012012
      dz2     :     0.076670  d :     0.364460
      dxz     :     0.043962
      dyz     :     0.094042
      dx2y2   :     0.068699
      dxy     :     0.081087
      f0      :     0.004281  f :     0.037186
      f+1     :     0.005847
      f-1     :     0.005369
      f+2     :     0.003969
      f-2     :     0.006723
      f+3     :     0.003874
      f-3     :     0.007123
 17 C s       :     2.774849  s :     2.774849
      pz      :     1.010131  p :     3.025392
      px      :     1.013532
      py      :     1.001730
      dz2     :     0.090714  d :     0.416767
      dxz     :     0.102683
      dyz     :     0.040939
      dx2y2   :     0.096419
      dxy     :     0.086012
      f0      :     0.004446  f :     0.043024
      f+1     :     0.007663
      f-1     :     0.005269
      f+2     :     0.005160
      f-2     :     0.008450
      f+3     :     0.006948
      f-3     :     0.005089
 18 C s       :     2.775001  s :     2.775001
      pz      :     1.016584  p :     3.021828
      px      :     0.996728
      py      :     1.008516
      dz2     :     0.082794  d :     0.426670
      dxz     :     0.102033
      dyz     :     0.083285
      dx2y2   :     0.062823
      dxy     :     0.095735
      f0      :     0.009653  f :     0.042063
      f+1     :     0.005259
      f-1     :     0.003529
      f+2     :     0.007243
      f-2     :     0.006583
      f+3     :     0.004901
      f-3     :     0.004895
 19 C s       :     2.766264  s :     2.766264
      pz      :     1.000540  p :     3.042732
      px      :     1.020677
      py      :     1.021515
      dz2     :     0.094270  d :     0.400066
      dxz     :     0.075006
      dyz     :     0.073705
      dx2y2   :     0.057289
      dxy     :     0.099796
      f0      :     0.003440  f :     0.041756
      f+1     :     0.007953
      f-1     :     0.006470
      f+2     :     0.006697
      f-2     :     0.005408
      f+3     :     0.006653
      f-3     :     0.005135
 20 H s       :     0.822157  s :     0.822157
      pz      :     0.021704  p :     0.064872
      px      :     0.028509
      py      :     0.014660
 21 H s       :     0.820786  s :     0.820786
      pz      :     0.016600  p :     0.066292
      px      :     0.015376
      py      :     0.034316
 22 H s       :     0.816157  s :     0.816157
      pz      :     0.030201  p :     0.070423
      px      :     0.017530
      py      :     0.022692
 23 H s       :     0.819228  s :     0.819228
      pz      :     0.010437  p :     0.054269
      px      :     0.027695
      py      :     0.016137
 24 H s       :     0.818329  s :     0.818329
      pz      :     0.024984  p :     0.054984
      px      :     0.018876
      py      :     0.011124
 25 H s       :     0.824571  s :     0.824571
      pz      :     0.011934  p :     0.055421
      px      :     0.012321
      py      :     0.031166
 26 H s       :     0.820857  s :     0.820857
      pz      :     0.013742  p :     0.052396
      px      :     0.023815
      py      :     0.014839
 27 H s       :     0.822909  s :     0.822909
      pz      :     0.015512  p :     0.059691
      px      :     0.016941
      py      :     0.027238
 28 H s       :     0.811242  s :     0.811242
      pz      :     0.016122  p :     0.069348
      px      :     0.026959
      py      :     0.026267
 29 H s       :     0.819024  s :     0.819024
      pz      :     0.029447  p :     0.053784
      px      :     0.010821
      py      :     0.013517
 30 C s       :     2.760824  s :     2.760824
      pz      :     1.020617  p :     3.035916
      px      :     1.002330
      py      :     1.012969
      dz2     :     0.063483  d :     0.403405
      dxz     :     0.082401
      dyz     :     0.070272
      dx2y2   :     0.093500
      dxy     :     0.093748
      f0      :     0.004048  f :     0.042915
      f+1     :     0.003964
      f-1     :     0.005534
      f+2     :     0.005498
      f-2     :     0.006051
      f+3     :     0.007194
      f-3     :     0.010627
 31 C s       :     2.767750  s :     2.767750
      pz      :     1.022679  p :     3.026245
      px      :     1.003191
      py      :     1.000375
      dz2     :     0.061315  d :     0.403914
      dxz     :     0.074360
      dyz     :     0.073854
      dx2y2   :     0.110242
      dxy     :     0.084143
      f0      :     0.004341  f :     0.040752
      f+1     :     0.006883
      f-1     :     0.003095
      f+2     :     0.006143
      f-2     :     0.004630
      f+3     :     0.007422
      f-3     :     0.008238
 32 C s       :     2.781709  s :     2.781709
      pz      :     1.013539  p :     3.025521
      px      :     1.000837
      py      :     1.011145
      dz2     :     0.099811  d :     0.393818
      dxz     :     0.050018
      dyz     :     0.057743
      dx2y2   :     0.074134
      dxy     :     0.112111
      f0      :     0.005362  f :     0.040311
      f+1     :     0.002272
      f-1     :     0.004762
      f+2     :     0.006081
      f-2     :     0.007112
      f+3     :     0.008707
      f-3     :     0.006015
 33 C s       :     2.791631  s :     2.791631
      pz      :     1.022878  p :     3.029006
      px      :     0.997054
      py      :     1.009074
      dz2     :     0.059894  d :     0.381712
      dxz     :     0.081821
      dyz     :     0.067207
      dx2y2   :     0.081752
      dxy     :     0.091038
      f0      :     0.003432  f :     0.037666
      f+1     :     0.004550
      f-1     :     0.005254
      f+2     :     0.004848
      f-2     :     0.005121
      f+3     :     0.008616
      f-3     :     0.005845
 34 C s       :     2.772471  s :     2.772471
      pz      :     1.019205  p :     3.023453
      px      :     0.989461
      py      :     1.014787
      dz2     :     0.050163  d :     0.395292
      dxz     :     0.051484
      dyz     :     0.100260
      dx2y2   :     0.106832
      dxy     :     0.086553
      f0      :     0.005130  f :     0.039919
      f+1     :     0.002937
      f-1     :     0.004197
      f+2     :     0.005324
      f-2     :     0.005119
      f+3     :     0.006750
      f-3     :     0.010463
 35 H s       :     0.820704  s :     0.820704
      pz      :     0.031189  p :     0.060512
      px      :     0.015964
      py      :     0.013359
 36 H s       :     0.814613  s :     0.814613
      pz      :     0.019952  p :     0.062588
      px      :     0.026190
      py      :     0.016446
 37 H s       :     0.817310  s :     0.817310
      pz      :     0.030034  p :     0.059846
      px      :     0.015122
      py      :     0.014690
 38 H s       :     0.821597  s :     0.821597
      pz      :     0.019544  p :     0.062104
      px      :     0.013126
      py      :     0.029434
 39 H s       :     0.820807  s :     0.820807
      pz      :     0.032439  p :     0.055799
      px      :     0.011672
      py      :     0.011687
 40 H s       :     0.820915  s :     0.820915
      pz      :     0.013934  p :     0.057448
      px      :     0.021800
      py      :     0.021713
 41 H s       :     0.824884  s :     0.824884
      pz      :     0.017401  p :     0.053656
      px      :     0.014808
      py      :     0.021447
 42 H s       :     0.822062  s :     0.822062
      pz      :     0.029985  p :     0.060381
      px      :     0.018379
      py      :     0.012017
 43 H s       :     0.822382  s :     0.822382
      pz      :     0.026183  p :     0.067507
      px      :     0.016190
      py      :     0.025134
 44 H s       :     0.821706  s :     0.821706
      pz      :     0.029700  p :     0.057095
      px      :     0.012494
      py      :     0.014901
 45 C s       :     2.776123  s :     2.776123
      pz      :     0.999516  p :     3.027223
      px      :     1.016592
      py      :     1.011116
      dz2     :     0.103711  d :     0.391591
      dxz     :     0.067083
      dyz     :     0.091967
      dx2y2   :     0.085255
      dxy     :     0.043575
      f0      :     0.006050  f :     0.040677
      f+1     :     0.007966
      f-1     :     0.007115
      f+2     :     0.004654
      f-2     :     0.007657
      f+3     :     0.005570
      f-3     :     0.001665
 46 C s       :     2.763923  s :     2.763923
      pz      :     1.003535  p :     3.031984
      px      :     1.020974
      py      :     1.007475
      dz2     :     0.070617  d :     0.403038
      dxz     :     0.096346
      dyz     :     0.081085
      dx2y2   :     0.079967
      dxy     :     0.075023
      f0      :     0.008706  f :     0.042013
      f+1     :     0.004335
      f-1     :     0.006308
      f+2     :     0.007011
      f-2     :     0.004644
      f+3     :     0.005084
      f-3     :     0.005926
 47 C s       :     2.760839  s :     2.760839
      pz      :     0.997106  p :     3.040009
      px      :     1.027966
      py      :     1.014937
      dz2     :     0.078853  d :     0.392507
      dxz     :     0.046304
      dyz     :     0.115803
      dx2y2   :     0.084173
      dxy     :     0.067373
      f0      :     0.007067  f :     0.041016
      f+1     :     0.005976
      f-1     :     0.005323
      f+2     :     0.003695
      f-2     :     0.006773
      f+3     :     0.004016
      f-3     :     0.008166
 48 C s       :     2.784929  s :     2.784929
      pz      :     0.996210  p :     3.029348
      px      :     1.028512
      py      :     1.004626
      dz2     :     0.091498  d :     0.369166
      dxz     :     0.069605
      dyz     :     0.074207
      dx2y2   :     0.063251
      dxy     :     0.070605
      f0      :     0.005591  f :     0.036096
      f+1     :     0.004609
      f-1     :     0.007826
      f+2     :     0.006198
      f-2     :     0.004740
      f+3     :     0.004808
      f-3     :     0.002324
 49 C s       :     2.777559  s :     2.777559
      pz      :     1.008960  p :     3.032244
      px      :     1.017049
      py      :     1.006235
      dz2     :     0.049746  d :     0.387415
      dxz     :     0.095082
      dyz     :     0.098197
      dx2y2   :     0.063007
      dxy     :     0.081383
      f0      :     0.005939  f :     0.039969
      f+1     :     0.003291
      f-1     :     0.008529
      f+2     :     0.005150
      f-2     :     0.006148
      f+3     :     0.002757
      f-3     :     0.008156
 50 H s       :     0.817653  s :     0.817653
      pz      :     0.014864  p :     0.059260
      px      :     0.016803
      py      :     0.027592
 51 H s       :     0.822850  s :     0.822850
      pz      :     0.012614  p :     0.061656
      px      :     0.036300
      py      :     0.012742
 52 H s       :     0.821569  s :     0.821569
      pz      :     0.021692  p :     0.066349
      px      :     0.030076
      py      :     0.014580
 53 H s       :     0.822633  s :     0.822633
      pz      :     0.013964  p :     0.056292
      px      :     0.017055
      py      :     0.025274
 54 H s       :     0.823599  s :     0.823599
      pz      :     0.025722  p :     0.066406
      px      :     0.016522
      py      :     0.024162
 55 H s       :     0.810995  s :     0.810995
      pz      :     0.014150  p :     0.063655
      px      :     0.031985
      py      :     0.017519
 56 H s       :     0.816622  s :     0.816622
      pz      :     0.012190  p :     0.060841
      px      :     0.018403
      py      :     0.030248
 57 H s       :     0.821072  s :     0.821072
      pz      :     0.015090  p :     0.060106
      px      :     0.030742
      py      :     0.014274
 58 H s       :     0.816378  s :     0.816378
      pz      :     0.018747  p :     0.062043
      px      :     0.027588
      py      :     0.015708
 59 H s       :     0.818928  s :     0.818928
      pz      :     0.019635  p :     0.058177
      px      :     0.020495
      py      :     0.018047
 60 C s       :     2.748907  s :     2.748907
      pz      :     0.992465  p :     3.012760
      px      :     1.011935
      py      :     1.008360
      dz2     :     0.086910  d :     0.445215
      dxz     :     0.065537
      dyz     :     0.093095
      dx2y2   :     0.089478
      dxy     :     0.110194
      f0      :     0.005614  f :     0.048980
      f+1     :     0.005996
      f-1     :     0.005394
      f+2     :     0.007855
      f-2     :     0.006497
      f+3     :     0.008567
      f-3     :     0.009056
 61 C s       :     2.738128  s :     2.738128
      pz      :     1.007499  p :     3.028163
      px      :     1.010071
      py      :     1.010593
      dz2     :     0.075783  d :     0.434478
      dxz     :     0.068318
      dyz     :     0.079160
      dx2y2   :     0.104637
      dxy     :     0.106580
      f0      :     0.007454  f :     0.049504
      f+1     :     0.003220
      f-1     :     0.004206
      f+2     :     0.008213
      f-2     :     0.006648
      f+3     :     0.011733
      f-3     :     0.008031
 62 C s       :     2.761232  s :     2.761232
      pz      :     1.014026  p :     3.020260
      px      :     1.014581
      py      :     0.991654
      dz2     :     0.043571  d :     0.424485
      dxz     :     0.079167
      dyz     :     0.109533
      dx2y2   :     0.093082
      dxy     :     0.099132
      f0      :     0.002719  f :     0.044789
      f+1     :     0.008437
      f-1     :     0.005119
      f+2     :     0.005206
      f-2     :     0.005645
      f+3     :     0.010683
      f-3     :     0.006981
 63 C s       :     2.793220  s :     2.793220
      pz      :     1.025813  p :     3.021660
      px      :     1.001995
      py      :     0.993851
      dz2     :     0.067243  d :     0.369059
      dxz     :     0.061506
      dyz     :     0.058362
      dx2y2   :     0.096210
      dxy     :     0.085739
      f0      :     0.005140  f :     0.037326
      f+1     :     0.001856
      f-1     :     0.005080
      f+2     :     0.004523
      f-2     :     0.005492
      f+3     :     0.007000
      f-3     :     0.008235
 64 C s       :     2.760379  s :     2.760379
      pz      :     1.033677  p :     3.028904
      px      :     1.010192
      py      :     0.985035
      dz2     :     0.087348  d :     0.400504
      dxz     :     0.066750
      dyz     :     0.060287
      dx2y2   :     0.069897
      dxy     :     0.116221
      f0      :     0.004134  f :     0.041883
      f+1     :     0.006753
      f-1     :     0.003790
      f+2     :     0.004272
      f-2     :     0.007671
      f+3     :     0.007737
      f-3     :     0.007526
 65 H s       :     0.813727  s :     0.813727
      pz      :     0.019214  p :     0.062448
      px      :     0.025585
      py      :     0.017650
 66 H s       :     0.816692  s :     0.816692
      pz      :     0.027930  p :     0.050529
      px      :     0.009956
      py      :     0.012642
 67 H s       :     0.810787  s :     0.810787
      pz      :     0.033887  p :     0.065559
      px      :     0.015513
      py      :     0.016158
 68 H s       :     0.813985  s :     0.813985
      pz      :     0.021204  p :     0.062840
      px      :     0.025589
      py      :     0.016047
 69 H s       :     0.822488  s :     0.822488
      pz      :     0.023769  p :     0.055954
      px      :     0.015292
      py      :     0.016893
 70 H s       :     0.823715  s :     0.823715
      pz      :     0.024707  p :     0.061981
      px      :     0.013532
      py      :     0.023742
 71 H s       :     0.826121  s :     0.826121
      pz      :     0.015904  p :     0.054043
      px      :     0.028036
      py      :     0.010103
 72 H s       :     0.822881  s :     0.822881
      pz      :     0.031674  p :     0.058971
      px      :     0.012590
      py      :     0.014707
 73 H s       :     0.817855  s :     0.817855
      pz      :     0.015806  p :     0.059277
      px      :     0.020902
      py      :     0.022570
 74 H s       :     0.824320  s :     0.824320
      pz      :     0.034079  p :     0.068375
      px      :     0.016471
      py      :     0.017825
 75 C s       :     2.789747  s :     2.789747
      pz      :     1.006813  p :     3.028495
      px      :     1.005237
      py      :     1.016445
      dz2     :     0.076706  d :     0.392942
      dxz     :     0.075155
      dyz     :     0.098209
      dx2y2   :     0.066634
      dxy     :     0.076239
      f0      :     0.008003  f :     0.038979
      f+1     :     0.005463
      f-1     :     0.005423
      f+2     :     0.004595
      f-2     :     0.006154
      f+3     :     0.003612
      f-3     :     0.005729
 76 C s       :     2.782330  s :     2.782330
      pz      :     1.005633  p :     3.032560
      px      :     1.016760
      py      :     1.010168
      dz2     :     0.115996  d :     0.390410
      dxz     :     0.060319
      dyz     :     0.087834
      dx2y2   :     0.077791
      dxy     :     0.048469
      f0      :     0.006179  f :     0.038609
      f+1     :     0.007634
      f-1     :     0.007348
      f+2     :     0.004814
      f-2     :     0.006613
      f+3     :     0.005099
      f-3     :     0.000922
 77 C s       :     2.790938  s :     2.790938
      pz      :     1.005461  p :     3.036724
      px      :     1.017514
      py      :     1.013748
      dz2     :     0.059322  d :     0.360558
      dxz     :     0.072873
      dyz     :     0.098481
      dx2y2   :     0.047796
      dxy     :     0.082086
      f0      :     0.005611  f :     0.034957
      f+1     :     0.004677
      f-1     :     0.006126
      f+2     :     0.004605
      f-2     :     0.005288
      f+3     :     0.004096
      f-3     :     0.004555
 78 C s       :     2.798012  s :     2.798012
      pz      :     0.997553  p :     3.039165
      px      :     1.018884
      py      :     1.022728
      dz2     :     0.093198  d :     0.357834
      dxz     :     0.069801
      dyz     :     0.071704
      dx2y2   :     0.077680
      dxy     :     0.045451
      f0      :     0.005172  f :     0.034273
      f+1     :     0.007109
      f-1     :     0.006278
      f+2     :     0.004351
      f-2     :     0.004379
      f+3     :     0.002351
      f-3     :     0.004633
 79 C s       :     2.802531  s :     2.802531
      pz      :     0.996454  p :     3.028375
      px      :     1.010234
      py      :     1.021688
      dz2     :     0.079987  d :     0.369589
      dxz     :     0.085694
      dyz     :     0.075130
      dx2y2   :     0.073886
      dxy     :     0.054892
      f0      :     0.007077  f :     0.035622
      f+1     :     0.005099
      f-1     :     0.005642
      f+2     :     0.004579
      f-2     :     0.004758
      f+3     :     0.004630
      f-3     :     0.003837
 80 H s       :     0.822742  s :     0.822742
      pz      :     0.023534  p :     0.058796
      px      :     0.014503
      py      :     0.020759
 81 H s       :     0.822940  s :     0.822940
      pz      :     0.011841  p :     0.051034
      px      :     0.026444
      py      :     0.012749
 82 H s       :     0.818004  s :     0.818004
      pz      :     0.012780  p :     0.058590
      px      :     0.033694
      py      :     0.012116
 83 H s       :     0.822011  s :     0.822011
      pz      :     0.011892  p :     0.058878
      px      :     0.016095
      py      :     0.030891
 84 H s       :     0.824178  s :     0.824178
      pz      :     0.014812  p :     0.056887
      px      :     0.022906
      py      :     0.019169
 85 H s       :     0.828881  s :     0.828881
      pz      :     0.026762  p :     0.066899
      px      :     0.017702
      py      :     0.022435
 86 H s       :     0.826103  s :     0.826103
      pz      :     0.014545  p :     0.060229
      px      :     0.012744
      py      :     0.032939
 87 H s       :     0.824972  s :     0.824972
      pz      :     0.013565  p :     0.060841
      px      :     0.030935
      py      :     0.016341
 88 H s       :     0.823432  s :     0.823432
      pz      :     0.014994  p :     0.059280
      px      :     0.014251
      py      :     0.030034
 89 H s       :     0.824176  s :     0.824176
      pz      :     0.014137  p :     0.050834
      px      :     0.025196
      py      :     0.011500


                      *****************************
                      * 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      6.1648     6.0000    -0.1648     3.9064     3.9064     0.0000
  1 C      6.1702     6.0000    -0.1702     3.8756     3.8756     0.0000
  2 C      6.1631     6.0000    -0.1631     3.8875     3.8875    -0.0000
  3 C      6.1662     6.0000    -0.1662     3.8785     3.8785    -0.0000
  4 C      6.1561     6.0000    -0.1561     3.8830     3.8830     0.0000
  5 H      0.9138     1.0000     0.0862     0.9771     0.9771     0.0000
  6 H      0.9199     1.0000     0.0801     0.9734     0.9734     0.0000
  7 H      0.9157     1.0000     0.0843     0.9694     0.9694     0.0000
  8 H      0.9128     1.0000     0.0872     0.9770     0.9770     0.0000
  9 H      0.9190     1.0000     0.0810     0.9719     0.9719    -0.0000
 10 H      0.9168     1.0000     0.0832     0.9748     0.9748    -0.0000
 11 H      0.9241     1.0000     0.0759     0.9700     0.9700    -0.0000
 12 H      0.9125     1.0000     0.0875     0.9850     0.9850     0.0000
 13 H      0.9147     1.0000     0.0853     0.9720     0.9720     0.0000
 14 H      0.9209     1.0000     0.0791     0.9767     0.9767     0.0000
 15 C      6.1849     6.0000    -0.1849     3.9407     3.9407    -0.0000
 16 C      6.1186     6.0000    -0.1186     3.8944     3.8944    -0.0000
 17 C      6.1782     6.0000    -0.1782     3.8845     3.8845    -0.0000
 18 C      6.2190     6.0000    -0.2190     3.8608     3.8608    -0.0000
 19 C      6.1375     6.0000    -0.1375     3.8287     3.8287    -0.0000
 20 H      0.9204     1.0000     0.0796     0.9872     0.9872    -0.0000
 21 H      0.9102     1.0000     0.0898     0.9728     0.9728    -0.0000
 22 H      0.9194     1.0000     0.0806     0.9863     0.9863    -0.0000
 23 H      0.9076     1.0000     0.0924     0.9770     0.9770    -0.0000
 24 H      0.9225     1.0000     0.0775     0.9731     0.9731     0.0000
 25 H      0.9115     1.0000     0.0885     0.9715     0.9715     0.0000
 26 H      0.9142     1.0000     0.0858     0.9640     0.9640    -0.0000
 27 H      0.9161     1.0000     0.0839     0.9789     0.9789    -0.0000
 28 H      0.9338     1.0000     0.0662     0.9841     0.9841    -0.0000
 29 H      0.8938     1.0000     0.1062     0.9632     0.9632    -0.0000
 30 C      6.1714     6.0000    -0.1714     3.9320     3.9320    -0.0000
 31 C      6.1599     6.0000    -0.1599     3.8935     3.8935     0.0000
 32 C      6.1832     6.0000    -0.1832     3.9149     3.9149     0.0000
 33 C      6.1501     6.0000    -0.1501     3.8424     3.8424     0.0000
 34 C      6.1210     6.0000    -0.1210     3.8966     3.8966     0.0000
 35 H      0.9131     1.0000     0.0869     0.9760     0.9760     0.0000
 36 H      0.9191     1.0000     0.0809     0.9774     0.9774    -0.0000
 37 H      0.9214     1.0000     0.0786     0.9758     0.9758     0.0000
 38 H      0.9131     1.0000     0.0869     0.9759     0.9759    -0.0000
 39 H      0.9156     1.0000     0.0844     0.9753     0.9753     0.0000
 40 H      0.9129     1.0000     0.0871     0.9793     0.9793     0.0000
 41 H      0.9261     1.0000     0.0739     0.9753     0.9753     0.0000
 42 H      0.9306     1.0000     0.0694     0.9833     0.9833     0.0000
 43 H      0.9144     1.0000     0.0856     0.9779     0.9779     0.0000
 44 H      0.9440     1.0000     0.0560     0.9824     0.9824     0.0000
 45 C      6.0202     6.0000    -0.0202     3.8599     3.8599     0.0000
 46 C      6.1865     6.0000    -0.1865     3.9470     3.9470     0.0000
 47 C      6.1480     6.0000    -0.1480     3.9153     3.9153     0.0000
 48 C      6.1800     6.0000    -0.1800     3.9445     3.9445     0.0000
 49 C      6.1087     6.0000    -0.1087     3.9522     3.9522     0.0000
 50 H      0.9730     1.0000     0.0270     1.0091     1.0091     0.0000
 51 H      0.9772     1.0000     0.0228     1.0137     1.0137    -0.0000
 52 H      0.9241     1.0000     0.0759     0.9829     0.9829     0.0000
 53 H      0.9258     1.0000     0.0742     0.9805     0.9805     0.0000
 54 H      0.9251     1.0000     0.0749     0.9690     0.9690     0.0000
 55 H      0.9155     1.0000     0.0845     0.9766     0.9766     0.0000
 56 H      0.9514     1.0000     0.0486     0.9969     0.9969     0.0000
 57 H      0.9199     1.0000     0.0801     0.9752     0.9752     0.0000
 58 H      0.9605     1.0000     0.0395     1.0056     1.0056    -0.0000
 59 H      0.9161     1.0000     0.0839     0.9712     0.9712     0.0000
 60 C      6.1603     6.0000    -0.1603     3.9220     3.9220    -0.0000
 61 C      6.0984     6.0000    -0.0984     3.9014     3.9014     0.0000
 62 C      6.1902     6.0000    -0.1902     3.8828     3.8828     0.0000
 63 C      6.1776     6.0000    -0.1776     3.8852     3.8852     0.0000
 64 C      6.1342     6.0000    -0.1342     3.8826     3.8826    -0.0000
 65 H      0.9341     1.0000     0.0659     0.9805     0.9805     0.0000
 66 H      0.9175     1.0000     0.0825     0.9705     0.9705     0.0000
 67 H      0.9297     1.0000     0.0703     0.9836     0.9836     0.0000
 68 H      0.9240     1.0000     0.0760     0.9767     0.9767     0.0000
 69 H      0.9266     1.0000     0.0734     0.9719     0.9719     0.0000
 70 H      0.9208     1.0000     0.0792     0.9750     0.9750     0.0000
 71 H      0.8993     1.0000     0.1007     0.9700     0.9700     0.0000
 72 H      0.9359     1.0000     0.0641     0.9822     0.9822     0.0000
 73 H      0.9162     1.0000     0.0838     0.9803     0.9803    -0.0000
 74 H      0.9353     1.0000     0.0647     0.9809     0.9809    -0.0000
 75 C      6.2084     6.0000    -0.2084     3.8914     3.8914     0.0000
 76 C      6.1342     6.0000    -0.1342     3.8586     3.8586     0.0000
 77 C      6.1681     6.0000    -0.1681     3.9060     3.9060     0.0000
 78 C      6.1801     6.0000    -0.1801     3.8691     3.8691     0.0000
 79 C      6.1794     6.0000    -0.1794     3.8648     3.8648     0.0000
 80 H      0.9087     1.0000     0.0913     0.9747     0.9747     0.0000
 81 H      0.9123     1.0000     0.0877     0.9718     0.9718     0.0000
 82 H      0.9180     1.0000     0.0820     0.9774     0.9774     0.0000
 83 H      0.9232     1.0000     0.0768     0.9799     0.9799     0.0000
 84 H      0.9085     1.0000     0.0915     0.9719     0.9719     0.0000
 85 H      0.9273     1.0000     0.0727     0.9839     0.9839     0.0000
 86 H      0.9022     1.0000     0.0978     0.9736     0.9736     0.0000
 87 H      0.9054     1.0000     0.0946     0.9705     0.9705     0.0000
 88 H      0.9060     1.0000     0.0940     0.9744     0.9744     0.0000
 89 H      0.9121     1.0000     0.0879     0.9727     0.9727     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9731 B(  0-C ,  4-C ) :   0.9642 B(  0-C ,  5-H ) :   0.9892 
B(  0-C ,  6-H ) :   0.9932 B(  1-C ,  2-C ) :   0.9650 B(  1-C ,  7-H ) :   0.9924 
B(  1-C ,  8-H ) :   0.9849 B(  2-C ,  3-C ) :   0.9624 B(  2-C ,  9-H ) :   0.9979 
B(  2-C , 10-H ) :   0.9864 B(  3-C ,  4-C ) :   0.9598 B(  3-C , 11-H ) :   0.9966 
B(  3-C , 12-H ) :   0.9896 B(  4-C , 13-H ) :   0.9965 B(  4-C , 14-H ) :   0.9905 
B( 15-C , 16-C ) :   0.9892 B( 15-C , 19-C ) :   0.9621 B( 15-C , 20-H ) :   1.0002 
B( 15-C , 21-H ) :   0.9898 B( 16-C , 17-C ) :   0.9752 B( 16-C , 22-H ) :   0.9998 
B( 16-C , 23-H ) :   0.9840 B( 17-C , 18-C ) :   0.9501 B( 17-C , 24-H ) :   1.0020 
B( 17-C , 25-H ) :   0.9914 B( 18-C , 19-C ) :   0.9401 B( 18-C , 26-H ) :   1.0083 
B( 18-C , 27-H ) :   0.9918 B( 19-C , 28-H ) :   1.0079 B( 19-C , 29-H ) :   0.9753 
B( 30-C , 31-C ) :   0.9756 B( 30-C , 34-C ) :   0.9902 B( 30-C , 35-H ) :   0.9893 
B( 30-C , 36-H ) :   0.9963 B( 31-C , 32-C ) :   0.9772 B( 31-C , 37-H ) :   0.9984 
B( 31-C , 38-H ) :   0.9932 B( 32-C , 33-C ) :   0.9645 B( 32-C , 39-H ) :   0.9961 
B( 32-C , 40-H ) :   0.9884 B( 33-C , 34-C ) :   0.9502 B( 33-C , 41-H ) :   0.9889 
B( 33-C , 42-H ) :   0.9941 B( 34-C , 43-H ) :   0.9935 B( 34-C , 44-H ) :   0.9942 
B( 45-C , 46-C ) :   0.9581 B( 45-C , 49-C ) :   0.9851 B( 45-C , 50-H ) :   0.9935 
B( 45-C , 51-H ) :   0.9990 B( 46-C , 47-C ) :   0.9825 B( 46-C , 52-H ) :   0.9964 
B( 46-C , 53-H ) :   1.0045 B( 47-C , 48-C ) :   0.9723 B( 47-C , 54-H ) :   0.9863 
B( 47-C , 55-H ) :   0.9960 B( 48-C , 49-C ) :   0.9870 B( 48-C , 56-H ) :   0.9984 
B( 48-C , 57-H ) :   0.9894 B( 49-C , 58-H ) :   0.9968 B( 49-C , 59-H ) :   1.0053 
B( 60-C , 61-C ) :   0.9822 B( 60-C , 64-C ) :   0.9708 B( 60-C , 65-H ) :   0.9983 
B( 60-C , 66-H ) :   0.9890 B( 61-C , 62-C ) :   0.9672 B( 61-C , 67-H ) :   0.9959 
B( 61-C , 68-H ) :   0.9896 B( 62-C , 63-C ) :   0.9619 B( 62-C , 69-H ) :   0.9932 
B( 62-C , 70-H ) :   0.9950 B( 63-C , 64-C ) :   0.9657 B( 63-C , 71-H ) :   0.9803 
B( 63-C , 72-H ) :   1.0006 B( 64-C , 73-H ) :   0.9897 B( 64-C , 74-H ) :   0.9935 
B( 75-C , 76-C ) :   0.9638 B( 75-C , 79-C ) :   0.9670 B( 75-C , 80-H ) :   0.9910 
B( 75-C , 81-H ) :   0.9912 B( 76-C , 77-C ) :   0.9653 B( 76-C , 82-H ) :   0.9928 
B( 76-C , 83-H ) :   0.9879 B( 77-C , 78-C ) :   0.9666 B( 77-C , 84-H ) :   0.9848 
B( 77-C , 85-H ) :   0.9954 B( 78-C , 79-C ) :   0.9606 B( 78-C , 86-H ) :   0.9855 
B( 78-C , 87-H ) :   0.9932 B( 79-C , 88-H ) :   0.9884 B( 79-C , 89-H ) :   0.9878 


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

Total SCF time: 0 days 0 hours 4 min 10 sec 

Total time                  ....     250.332 sec
Sum of individual times     ....     246.297 sec  ( 98.4%)

Fock matrix formation       ....     232.413 sec  ( 92.8%)
  Split-RI-J                ....      21.510 sec  (  9.3% of F)
  Chain of spheres X        ....     209.981 sec  ( 90.3% of F)
Diagonalization             ....       2.025 sec  (  0.8%)
Density matrix formation    ....       0.289 sec  (  0.1%)
Population analysis         ....       0.505 sec  (  0.2%)
Initial guess               ....       2.043 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.576 sec  (  0.6%)
SOSCF solution              ....       1.865 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 304.7 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 (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.936 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 (    1.790 sec)
  Aux angular momentum 1               ... done (    2.804 sec)
  Aux angular momentum 2               ... done (    2.926 sec)
  Aux angular momentum 3               ... done (    2.490 sec)
  Aux angular momentum 4               ... done (    0.823 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.031 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.849 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.759 sec

  Phase 2 completed in     7.208 sec
RI-Integral transformation completed in    18.248 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 =  1256.451 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.072927171 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                  ...    24045
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4099.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6313e-01 (   9.5 sec)
     CP-SCF ITERATION   1:   3.4621e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.6908e-03 (   9.7 sec)
     CP-SCF ITERATION   3:   1.5171e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.5034e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   8.9102e-05 (   9.7 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                  ...   401470
Total number of batches                      ...     6314
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4461
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 :   -0.172737
   1 C :   -0.178924
   2 C :   -0.171374
   3 C :   -0.173670
   4 C :   -0.164717
   5 H :    0.090111
   6 H :    0.084239
   7 H :    0.088589
   8 H :    0.091153
   9 H :    0.085233
  10 H :    0.087136
  11 H :    0.080060
  12 H :    0.091296
  13 H :    0.089621
  14 H :    0.082918
  15 C :   -0.192174
  16 C :   -0.125778
  17 C :   -0.186501
  18 C :   -0.228073
  19 C :   -0.145147
  20 H :    0.083250
  21 H :    0.093719
  22 H :    0.084411
  23 H :    0.096116
  24 H :    0.081389
  25 H :    0.092310
  26 H :    0.089905
  27 H :    0.087863
  28 H :    0.070386
  29 H :    0.110337
  30 C :   -0.178759
  31 C :   -0.167625
  32 C :   -0.190474
  33 C :   -0.157787
  34 C :   -0.129208
  35 H :    0.090640
  36 H :    0.084698
  37 H :    0.082388
  38 H :    0.090649
  39 H :    0.088320
  40 H :    0.090910
  41 H :    0.078193
  42 H :    0.073241
  43 H :    0.089618
  44 H :    0.059590
  45 C :   -0.028061
  46 C :   -0.194237
  47 C :   -0.155122
  48 C :   -0.188000
  49 C :   -0.117722
  50 H :    0.030818
  51 H :    0.025970
  52 H :    0.079794
  53 H :    0.077987
  54 H :    0.079159
  55 H :    0.088476
  56 H :    0.052948
  57 H :    0.084160
  58 H :    0.044217
  59 H :    0.088241
  60 C :   -0.168662
  61 C :   -0.105830
  62 C :   -0.198528
  63 C :   -0.185140
  64 C :   -0.140906
  65 H :    0.069973
  66 H :    0.086333
  67 H :    0.074432
  68 H :    0.079819
  69 H :    0.077425
  70 H :    0.083123
  71 H :    0.104543
  72 H :    0.067820
  73 H :    0.087882
  74 H :    0.067386
  75 C :   -0.216224
  76 C :   -0.141721
  77 C :   -0.175650
  78 C :   -0.188549
  79 C :   -0.186902
  80 H :    0.095064
  81 H :    0.091506
  82 H :    0.086254
  83 H :    0.080568
  84 H :    0.095561
  85 H :    0.076453
  86 H :    0.102003
  87 H :    0.098474
  88 H :    0.097870
  89 H :    0.091654
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243906
   1 C :   -0.248132
   2 C :   -0.255794
   3 C :   -0.246575
   4 C :   -0.252556
   5 H :    0.117303
   6 H :    0.124821
   7 H :    0.125854
   8 H :    0.121036
   9 H :    0.128827
  10 H :    0.116703
  11 H :    0.132992
  12 H :    0.119469
  13 H :    0.117596
  14 H :    0.124059
  15 C :   -0.223640
  16 C :   -0.214774
  17 C :   -0.263284
  18 C :   -0.269095
  19 C :   -0.254129
  20 H :    0.114672
  21 H :    0.114696
  22 H :    0.115159
  23 H :    0.128334
  24 H :    0.128311
  25 H :    0.121762
  26 H :    0.128366
  27 H :    0.119140
  28 H :    0.120960
  29 H :    0.129030
  30 C :   -0.246084
  31 C :   -0.241955
  32 C :   -0.244808
  33 C :   -0.244001
  34 C :   -0.234535
  35 H :    0.120488
  36 H :    0.124424
  37 H :    0.124460
  38 H :    0.118014
  39 H :    0.125119
  40 H :    0.123449
  41 H :    0.123316
  42 H :    0.119301
  43 H :    0.111874
  44 H :    0.122857
  45 C :   -0.239111
  46 C :   -0.244116
  47 C :   -0.237320
  48 C :   -0.223265
  49 C :   -0.240488
  50 H :    0.124770
  51 H :    0.117102
  52 H :    0.113723
  53 H :    0.122735
  54 H :    0.111749
  55 H :    0.126919
  56 H :    0.124421
  57 H :    0.120655
  58 H :    0.123392
  59 H :    0.124558
  60 C :   -0.258829
  61 C :   -0.252695
  62 C :   -0.254032
  63 C :   -0.225659
  64 C :   -0.234815
  65 H :    0.125338
  66 H :    0.134331
  67 H :    0.125150
  68 H :    0.124670
  69 H :    0.123152
  70 H :    0.115932
  71 H :    0.121753
  72 H :    0.119798
  73 H :    0.124571
  74 H :    0.108850
  75 C :   -0.253695
  76 C :   -0.247132
  77 C :   -0.226970
  78 C :   -0.233103
  79 C :   -0.240067
  80 H :    0.120277
  81 H :    0.127793
  82 H :    0.125162
  83 H :    0.120947
  84 H :    0.120799
  85 H :    0.106017
  86 H :    0.115614
  87 H :    0.115977
  88 H :    0.119174
  89 H :    0.126841

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761904  s :     2.761904
      pz      :     0.997624  p :     3.005191
      px      :     0.995215
      py      :     1.012352
      dz2     :     0.064598  d :     0.428062
      dxz     :     0.100007
      dyz     :     0.102854
      dx2y2   :     0.091077
      dxy     :     0.069526
      f0      :     0.006953  f :     0.048748
      f+1     :     0.011468
      f-1     :     0.003328
      f+2     :     0.007606
      f-2     :     0.006240
      f+3     :     0.006115
      f-3     :     0.007038
  1 C s       :     2.778392  s :     2.778392
      pz      :     0.998913  p :     3.000494
      px      :     0.987086
      py      :     1.014495
      dz2     :     0.107927  d :     0.422476
      dxz     :     0.108663
      dyz     :     0.066165
      dx2y2   :     0.064766
      dxy     :     0.074956
      f0      :     0.007286  f :     0.046770
      f+1     :     0.009999
      f-1     :     0.008645
      f+2     :     0.005359
      f-2     :     0.006576
      f+3     :     0.003692
      f-3     :     0.005213
  2 C s       :     2.763548  s :     2.763548
      pz      :     0.996981  p :     3.004235
      px      :     1.000467
      py      :     1.006788
      dz2     :     0.084909  d :     0.438035
      dxz     :     0.100085
      dyz     :     0.093679
      dx2y2   :     0.075223
      dxy     :     0.084139
      f0      :     0.010892  f :     0.049977
      f+1     :     0.008528
      f-1     :     0.005107
      f+2     :     0.007400
      f-2     :     0.005281
      f+3     :     0.006283
      f-3     :     0.006486
  3 C s       :     2.769535  s :     2.769535
      pz      :     0.989482  p :     2.994671
      px      :     0.999279
      py      :     1.005910
      dz2     :     0.075761  d :     0.433752
      dxz     :     0.105191
      dyz     :     0.101903
      dx2y2   :     0.076039
      dxy     :     0.074859
      f0      :     0.010566  f :     0.048617
      f+1     :     0.007547
      f-1     :     0.004290
      f+2     :     0.006784
      f-2     :     0.006812
      f+3     :     0.006118
      f-3     :     0.006500
  4 C s       :     2.757174  s :     2.757174
      pz      :     0.996323  p :     3.004113
      px      :     0.996929
      py      :     1.010862
      dz2     :     0.117353  d :     0.441320
      dxz     :     0.101034
      dyz     :     0.072021
      dx2y2   :     0.044375
      dxy     :     0.106536
      f0      :     0.007416  f :     0.049948
      f+1     :     0.010648
      f-1     :     0.008205
      f+2     :     0.008242
      f-2     :     0.006369
      f+3     :     0.005613
      f-3     :     0.003455
  5 H s       :     0.813348  s :     0.813348
      pz      :     0.026290  p :     0.069349
      px      :     0.015532
      py      :     0.027528
  6 H s       :     0.811006  s :     0.811006
      pz      :     0.017574  p :     0.064173
      px      :     0.015422
      py      :     0.031177
  7 H s       :     0.811313  s :     0.811313
      pz      :     0.013809  p :     0.062834
      px      :     0.014571
      py      :     0.034454
  8 H s       :     0.818317  s :     0.818317
      pz      :     0.015287  p :     0.060647
      px      :     0.025566
      py      :     0.019794
  9 H s       :     0.809205  s :     0.809205
      pz      :     0.017722  p :     0.061968
      px      :     0.013428
      py      :     0.030818
 10 H s       :     0.815694  s :     0.815694
      pz      :     0.018421  p :     0.067604
      px      :     0.023303
      py      :     0.025880
 11 H s       :     0.810315  s :     0.810315
      pz      :     0.017055  p :     0.056693
      px      :     0.015396
      py      :     0.024241
 12 H s       :     0.814373  s :     0.814373
      pz      :     0.021139  p :     0.066158
      px      :     0.014478
      py      :     0.030542
 13 H s       :     0.811520  s :     0.811520
      pz      :     0.015997  p :     0.070884
      px      :     0.027109
      py      :     0.027778
 14 H s       :     0.815237  s :     0.815237
      pz      :     0.013923  p :     0.060704
      px      :     0.017271
      py      :     0.029510
 15 C s       :     2.764812  s :     2.764812
      pz      :     0.990910  p :     3.008404
      px      :     1.013142
      py      :     1.004352
      dz2     :     0.075335  d :     0.405285
      dxz     :     0.099791
      dyz     :     0.074479
      dx2y2   :     0.103085
      dxy     :     0.052596
      f0      :     0.007389  f :     0.045139
      f+1     :     0.005657
      f-1     :     0.006492
      f+2     :     0.007460
      f-2     :     0.006357
      f+3     :     0.005792
      f-3     :     0.005991
 16 C s       :     2.782677  s :     2.782677
      pz      :     0.996656  p :     2.999012
      px      :     0.999321
      py      :     1.003036
      dz2     :     0.081913  d :     0.390261
      dxz     :     0.049273
      dyz     :     0.099004
      dx2y2   :     0.073472
      dxy     :     0.086599
      f0      :     0.005009  f :     0.042824
      f+1     :     0.006570
      f-1     :     0.006442
      f+2     :     0.004662
      f-2     :     0.007452
      f+3     :     0.004691
      f-3     :     0.008000
 17 C s       :     2.773083  s :     2.773083
      pz      :     1.001663  p :     2.999334
      px      :     1.004017
      py      :     0.993653
      dz2     :     0.095556  d :     0.441956
      dxz     :     0.107727
      dyz     :     0.046427
      dx2y2   :     0.100913
      dxy     :     0.091333
      f0      :     0.005183  f :     0.048910
      f+1     :     0.008712
      f-1     :     0.006004
      f+2     :     0.005967
      f-2     :     0.009190
      f+3     :     0.007823
      f-3     :     0.006032
 18 C s       :     2.773210  s :     2.773210
      pz      :     1.007173  p :     2.995953
      px      :     0.988360
      py      :     1.000420
      dz2     :     0.087271  d :     0.451943
      dxz     :     0.107376
      dyz     :     0.088372
      dx2y2   :     0.068148
      dxy     :     0.100776
      f0      :     0.010343  f :     0.047989
      f+1     :     0.006207
      f-1     :     0.004320
      f+2     :     0.008125
      f-2     :     0.007682
      f+3     :     0.005672
      f-3     :     0.005640
 19 C s       :     2.764554  s :     2.764554
      pz      :     0.991943  p :     3.015744
      px      :     1.011250
      py      :     1.012551
      dz2     :     0.099116  d :     0.426199
      dxz     :     0.080483
      dyz     :     0.079284
      dx2y2   :     0.062395
      dxy     :     0.104921
      f0      :     0.004344  f :     0.047632
      f+1     :     0.008713
      f-1     :     0.007331
      f+2     :     0.007426
      f-2     :     0.006436
      f+3     :     0.007405
      f-3     :     0.005977
 20 H s       :     0.814829  s :     0.814829
      pz      :     0.023602  p :     0.070498
      px      :     0.030902
      py      :     0.015994
 21 H s       :     0.813471  s :     0.813471
      pz      :     0.018043  p :     0.071832
      px      :     0.016725
      py      :     0.037064
 22 H s       :     0.808842  s :     0.808842
      pz      :     0.032577  p :     0.075999
      px      :     0.018896
      py      :     0.024527
 23 H s       :     0.811980  s :     0.811980
      pz      :     0.011759  p :     0.059685
      px      :     0.030175
      py      :     0.017751
 24 H s       :     0.810995  s :     0.810995
      pz      :     0.027466  p :     0.060695
      px      :     0.020732
      py      :     0.012497
 25 H s       :     0.817269  s :     0.817269
      pz      :     0.013261  p :     0.060969
      px      :     0.013788
      py      :     0.033920
 26 H s       :     0.813376  s :     0.813376
      pz      :     0.015419  p :     0.058258
      px      :     0.026362
      py      :     0.016478
 27 H s       :     0.815451  s :     0.815451
      pz      :     0.017125  p :     0.065409
      px      :     0.018695
      py      :     0.029589
 28 H s       :     0.803757  s :     0.803757
      pz      :     0.017597  p :     0.075283
      px      :     0.029234
      py      :     0.028451
 29 H s       :     0.811666  s :     0.811666
      pz      :     0.032041  p :     0.059304
      px      :     0.012232
      py      :     0.015031
 30 C s       :     2.759085  s :     2.759085
      pz      :     1.012923  p :     3.009368
      px      :     0.993550
      py      :     1.002895
      dz2     :     0.068890  d :     0.428849
      dxz     :     0.087687
      dyz     :     0.075137
      dx2y2   :     0.097859
      dxy     :     0.099276
      f0      :     0.004878  f :     0.048782
      f+1     :     0.004810
      f-1     :     0.006302
      f+2     :     0.006206
      f-2     :     0.007002
      f+3     :     0.008176
      f-3     :     0.011409
 31 C s       :     2.765946  s :     2.765946
      pz      :     1.014911  p :     3.000194
      px      :     0.993258
      py      :     0.992025
      dz2     :     0.066888  d :     0.429223
      dxz     :     0.079266
      dyz     :     0.079220
      dx2y2   :     0.114486
      dxy     :     0.089363
      f0      :     0.005156  f :     0.046592
      f+1     :     0.007663
      f-1     :     0.003868
      f+2     :     0.006922
      f-2     :     0.005528
      f+3     :     0.008249
      f-3     :     0.009207
 32 C s       :     2.779984  s :     2.779984
      pz      :     1.005799  p :     2.999431
      px      :     0.991901
      py      :     1.001731
      dz2     :     0.104638  d :     0.419301
      dxz     :     0.055255
      dyz     :     0.063404
      dx2y2   :     0.079576
      dxy     :     0.116428
      f0      :     0.006318  f :     0.046091
      f+1     :     0.003049
      f-1     :     0.005549
      f+2     :     0.006874
      f-2     :     0.007796
      f+3     :     0.009486
      f-3     :     0.007021
 33 C s       :     2.789928  s :     2.789928
      pz      :     1.014825  p :     3.002773
      px      :     0.987760
      py      :     1.000187
      dz2     :     0.065384  d :     0.407884
      dxz     :     0.086734
      dyz     :     0.072889
      dx2y2   :     0.087438
      dxy     :     0.095439
      f0      :     0.004223  f :     0.043416
      f+1     :     0.005420
      f-1     :     0.005970
      f+2     :     0.005825
      f-2     :     0.005867
      f+3     :     0.009410
      f-3     :     0.006701
 34 C s       :     2.770713  s :     2.770713
      pz      :     1.011753  p :     2.997309
      px      :     0.979766
      py      :     1.005790
      dz2     :     0.056205  d :     0.420815
      dxz     :     0.056629
      dyz     :     0.104998
      dx2y2   :     0.111325
      dxy     :     0.091658
      f0      :     0.005873  f :     0.045698
      f+1     :     0.003717
      f-1     :     0.005175
      f+2     :     0.006078
      f-2     :     0.005817
      f+3     :     0.007808
      f-3     :     0.011230
 35 H s       :     0.813477  s :     0.813477
      pz      :     0.033694  p :     0.066035
      px      :     0.017537
      py      :     0.014804
 36 H s       :     0.807381  s :     0.807381
      pz      :     0.021682  p :     0.068195
      px      :     0.028616
      py      :     0.017897
 37 H s       :     0.809990  s :     0.809990
      pz      :     0.032660  p :     0.065550
      px      :     0.016690
      py      :     0.016199
 38 H s       :     0.814274  s :     0.814274
      pz      :     0.021206  p :     0.067712
      px      :     0.014493
      py      :     0.032013
 39 H s       :     0.813461  s :     0.813461
      pz      :     0.035270  p :     0.061421
      px      :     0.013070
      py      :     0.013080
 40 H s       :     0.813572  s :     0.813572
      pz      :     0.015376  p :     0.062978
      px      :     0.023879
      py      :     0.023723
 41 H s       :     0.817294  s :     0.817294
      pz      :     0.019186  p :     0.059390
      px      :     0.016546
      py      :     0.023658
 42 H s       :     0.814504  s :     0.814504
      pz      :     0.032545  p :     0.066195
      px      :     0.020220
      py      :     0.013430
 43 H s       :     0.815004  s :     0.815004
      pz      :     0.028240  p :     0.073123
      px      :     0.017634
      py      :     0.027249
 44 H s       :     0.814279  s :     0.814279
      pz      :     0.032325  p :     0.062864
      px      :     0.013934
      py      :     0.016605
 45 C s       :     2.774464  s :     2.774464
      pz      :     0.989546  p :     3.000168
      px      :     1.008400
      py      :     1.002222
      dz2     :     0.108418  d :     0.417993
      dxz     :     0.072487
      dyz     :     0.097033
      dx2y2   :     0.090498
      dxy     :     0.049556
      f0      :     0.006968  f :     0.046485
      f+1     :     0.008829
      f-1     :     0.007948
      f+2     :     0.005491
      f-2     :     0.008396
      f+3     :     0.006468
      f-3     :     0.002385
 46 C s       :     2.762227  s :     2.762227
      pz      :     0.994057  p :     3.004897
      px      :     1.012507
      py      :     0.998333
      dz2     :     0.076506  d :     0.429119
      dxz     :     0.101366
      dyz     :     0.085725
      dx2y2   :     0.084946
      dxy     :     0.080577
      f0      :     0.009556  f :     0.047874
      f+1     :     0.005261
      f-1     :     0.007102
      f+2     :     0.007740
      f-2     :     0.005438
      f+3     :     0.006120
      f-3     :     0.006655
 47 C s       :     2.759144  s :     2.759144
      pz      :     0.987817  p :     3.012683
      px      :     1.019434
      py      :     1.005433
      dz2     :     0.084500  d :     0.418635
      dxz     :     0.051639
      dyz     :     0.120220
      dx2y2   :     0.089090
      dxy     :     0.073187
      f0      :     0.007865  f :     0.046858
      f+1     :     0.006702
      f-1     :     0.006442
      f+2     :     0.004439
      f-2     :     0.007488
      f+3     :     0.004960
      f-3     :     0.008961
 48 C s       :     2.783264  s :     2.783264
      pz      :     0.986342  p :     3.002344
      px      :     1.020356
      py      :     0.995646
      dz2     :     0.096331  d :     0.395839
      dxz     :     0.074703
      dyz     :     0.079820
      dx2y2   :     0.068742
      dxy     :     0.076243
      f0      :     0.006462  f :     0.041817
      f+1     :     0.005320
      f-1     :     0.008772
      f+2     :     0.006930
      f-2     :     0.005600
      f+3     :     0.005653
      f-3     :     0.003079
 49 C s       :     2.775891  s :     2.775891
      pz      :     0.999914  p :     3.005134
      px      :     1.008662
      py      :     0.996558
      dz2     :     0.054946  d :     0.413707
      dxz     :     0.100203
      dyz     :     0.103737
      dx2y2   :     0.068174
      dxy     :     0.086647
      f0      :     0.006667  f :     0.045756
      f+1     :     0.003995
      f-1     :     0.009265
      f+2     :     0.006069
      f-2     :     0.007357
      f+3     :     0.003560
      f-3     :     0.008843
 50 H s       :     0.810008  s :     0.810008
      pz      :     0.016493  p :     0.065222
      px      :     0.018514
      py      :     0.030215
 51 H s       :     0.815333  s :     0.815333
      pz      :     0.014097  p :     0.067565
      px      :     0.039307
      py      :     0.014161
 52 H s       :     0.814120  s :     0.814120
      pz      :     0.023660  p :     0.072157
      px      :     0.032520
      py      :     0.015978
 53 H s       :     0.815139  s :     0.815139
      pz      :     0.015594  p :     0.062126
      px      :     0.018840
      py      :     0.027692
 54 H s       :     0.816102  s :     0.816102
      pz      :     0.027928  p :     0.072148
      px      :     0.017966
      py      :     0.026255
 55 H s       :     0.803628  s :     0.803628
      pz      :     0.015606  p :     0.069453
      px      :     0.034753
      py      :     0.019094
 56 H s       :     0.808906  s :     0.808906
      pz      :     0.013632  p :     0.066672
      px      :     0.020088
      py      :     0.032952
 57 H s       :     0.813480  s :     0.813480
      pz      :     0.016710  p :     0.065865
      px      :     0.033343
      py      :     0.015812
 58 H s       :     0.808869  s :     0.808869
      pz      :     0.020575  p :     0.067739
      px      :     0.029838
      py      :     0.017326
 59 H s       :     0.811432  s :     0.811432
      pz      :     0.021684  p :     0.064010
      px      :     0.022513
      py      :     0.019813
 60 C s       :     2.747099  s :     2.747099
      pz      :     0.985016  p :     2.986952
      px      :     1.003004
      py      :     0.998932
      dz2     :     0.091920  d :     0.469789
      dxz     :     0.071369
      dyz     :     0.097500
      dx2y2   :     0.094821
      dxy     :     0.114179
      f0      :     0.006503  f :     0.054988
      f+1     :     0.006767
      f-1     :     0.006278
      f+2     :     0.008782
      f-2     :     0.007274
      f+3     :     0.009391
      f-3     :     0.009992
 61 C s       :     2.736320  s :     2.736320
      pz      :     0.999912  p :     3.001646
      px      :     1.001154
      py      :     1.000581
      dz2     :     0.081303  d :     0.459211
      dxz     :     0.073642
      dyz     :     0.083733
      dx2y2   :     0.109513
      dxy     :     0.111019
      f0      :     0.008361  f :     0.055518
      f+1     :     0.004018
      f-1     :     0.005099
      f+2     :     0.008976
      f-2     :     0.007414
      f+3     :     0.012531
      f-3     :     0.009119
 62 C s       :     2.759427  s :     2.759427
      pz      :     1.006508  p :     2.994386
      px      :     1.004763
      py      :     0.983115
      dz2     :     0.049276  d :     0.449542
      dxz     :     0.084108
      dyz     :     0.114369
      dx2y2   :     0.097409
      dxy     :     0.104380
      f0      :     0.003496  f :     0.050676
      f+1     :     0.009106
      f-1     :     0.005965
      f+2     :     0.006012
      f-2     :     0.006700
      f+3     :     0.011445
      f-3     :     0.007950
 63 C s       :     2.791545  s :     2.791545
      pz      :     1.018178  p :     2.995861
      px      :     0.993685
      py      :     0.983998
      dz2     :     0.072922  d :     0.395277
      dxz     :     0.066895
      dyz     :     0.063530
      dx2y2   :     0.100544
      dxy     :     0.091386
      f0      :     0.005964  f :     0.042975
      f+1     :     0.002622
      f-1     :     0.005860
      f+2     :     0.005215
      f-2     :     0.006268
      f+3     :     0.008027
      f-3     :     0.009018
 64 C s       :     2.758630  s :     2.758630
      pz      :     1.025217  p :     3.002487
      px      :     1.000909
      py      :     0.976360
      dz2     :     0.092264  d :     0.425976
      dxz     :     0.072315
      dyz     :     0.065529
      dx2y2   :     0.075067
      dxy     :     0.120801
      f0      :     0.004984  f :     0.047721
      f+1     :     0.007597
      f-1     :     0.004601
      f+2     :     0.005089
      f-2     :     0.008478
      f+3     :     0.008675
      f-3     :     0.008298
 65 H s       :     0.806486  s :     0.806486
      pz      :     0.020927  p :     0.068176
      px      :     0.027886
      py      :     0.019363
 66 H s       :     0.809542  s :     0.809542
      pz      :     0.030580  p :     0.056126
      px      :     0.011320
      py      :     0.014226
 67 H s       :     0.803656  s :     0.803656
      pz      :     0.036677  p :     0.071193
      px      :     0.016893
      py      :     0.017624
 68 H s       :     0.806869  s :     0.806869
      pz      :     0.023021  p :     0.068461
      px      :     0.027867
      py      :     0.017573
 69 H s       :     0.815116  s :     0.815116
      pz      :     0.026012  p :     0.061732
      px      :     0.016955
      py      :     0.018766
 70 H s       :     0.816385  s :     0.816385
      pz      :     0.026796  p :     0.067683
      px      :     0.014941
      py      :     0.025946
 71 H s       :     0.818795  s :     0.818795
      pz      :     0.017472  p :     0.059452
      px      :     0.030536
      py      :     0.011444
 72 H s       :     0.815412  s :     0.815412
      pz      :     0.034508  p :     0.064791
      px      :     0.014058
      py      :     0.016225
 73 H s       :     0.810547  s :     0.810547
      pz      :     0.017308  p :     0.064882
      px      :     0.022840
      py      :     0.024734
 74 H s       :     0.817040  s :     0.817040
      pz      :     0.036764  p :     0.074110
      px      :     0.017950
      py      :     0.019396
 75 C s       :     2.788034  s :     2.788034
      pz      :     0.997772  p :     3.002501
      px      :     0.997119
      py      :     1.007610
      dz2     :     0.082086  d :     0.418422
      dxz     :     0.080026
      dyz     :     0.103116
      dx2y2   :     0.071535
      dxy     :     0.081659
      f0      :     0.008759  f :     0.044738
      f+1     :     0.006229
      f-1     :     0.006461
      f+2     :     0.005327
      f-2     :     0.007006
      f+3     :     0.004410
      f-3     :     0.006546
 76 C s       :     2.780600  s :     2.780600
      pz      :     0.995365  p :     3.005956
      px      :     1.009037
      py      :     1.001554
      dz2     :     0.120306  d :     0.416182
      dxz     :     0.065402
      dyz     :     0.093216
      dx2y2   :     0.083158
      dxy     :     0.054101
      f0      :     0.006987  f :     0.044395
      f+1     :     0.008418
      f-1     :     0.008471
      f+2     :     0.005585
      f-2     :     0.007343
      f+3     :     0.005957
      f-3     :     0.001634
 77 C s       :     2.789276  s :     2.789276
      pz      :     0.996461  p :     3.010224
      px      :     1.008885
      py      :     1.004878
      dz2     :     0.064561  d :     0.386870
      dxz     :     0.078217
      dyz     :     0.103772
      dx2y2   :     0.052973
      dxy     :     0.087346
      f0      :     0.006325  f :     0.040600
      f+1     :     0.005387
      f-1     :     0.007009
      f+2     :     0.005353
      f-2     :     0.006421
      f+3     :     0.004802
      f-3     :     0.005303
 78 C s       :     2.796338  s :     2.796338
      pz      :     0.987749  p :     3.012775
      px      :     1.010316
      py      :     1.014711
      dz2     :     0.098408  d :     0.384101
      dxz     :     0.074764
      dyz     :     0.076632
      dx2y2   :     0.082819
      dxy     :     0.051479
      f0      :     0.006268  f :     0.039889
      f+1     :     0.007847
      f-1     :     0.006991
      f+2     :     0.005047
      f-2     :     0.005124
      f+3     :     0.003086
      f-3     :     0.005524
 79 C s       :     2.800830  s :     2.800830
      pz      :     0.987128  p :     3.002532
      px      :     1.001946
      py      :     1.013458
      dz2     :     0.085642  d :     0.395441
      dxz     :     0.090216
      dyz     :     0.079859
      dx2y2   :     0.078834
      dxy     :     0.060890
      f0      :     0.008119  f :     0.041264
      f+1     :     0.005896
      f-1     :     0.006379
      f+2     :     0.005258
      f-2     :     0.005476
      f+3     :     0.005449
      f-3     :     0.004686
 80 H s       :     0.815340  s :     0.815340
      pz      :     0.025746  p :     0.064383
      px      :     0.015962
      py      :     0.022675
 81 H s       :     0.815594  s :     0.815594
      pz      :     0.013383  p :     0.056613
      px      :     0.028937
      py      :     0.014292
 82 H s       :     0.810576  s :     0.810576
      pz      :     0.014168  p :     0.064262
      px      :     0.036602
      py      :     0.013492
 83 H s       :     0.814467  s :     0.814467
      pz      :     0.013309  p :     0.064586
      px      :     0.017702
      py      :     0.033575
 84 H s       :     0.816740  s :     0.816740
      pz      :     0.016431  p :     0.062461
      px      :     0.025026
      py      :     0.021004
 85 H s       :     0.821357  s :     0.821357
      pz      :     0.029065  p :     0.072626
      px      :     0.019260
      py      :     0.024301
 86 H s       :     0.818643  s :     0.818643
      pz      :     0.016064  p :     0.065743
      px      :     0.014063
      py      :     0.035616
 87 H s       :     0.817469  s :     0.817469
      pz      :     0.015053  p :     0.066555
      px      :     0.033571
      py      :     0.017930
 88 H s       :     0.815998  s :     0.815998
      pz      :     0.016570  p :     0.064828
      px      :     0.015678
      py      :     0.032581
 89 H s       :     0.816772  s :     0.816772
      pz      :     0.015841  p :     0.056388
      px      :     0.027608
      py      :     0.012938


                      *****************************
                      * 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      6.1727     6.0000    -0.1727     4.0145     3.6983     0.3162
  1 C      6.1789     6.0000    -0.1789     3.9883     3.6625     0.3258
  2 C      6.1714     6.0000    -0.1714     3.9966     3.6786     0.3180
  3 C      6.1737     6.0000    -0.1737     3.9884     3.6667     0.3216
  4 C      6.1647     6.0000    -0.1647     3.9931     3.6767     0.3164
  5 H      0.9099     1.0000     0.0901     0.9862     0.9367     0.0495
  6 H      0.9158     1.0000     0.0842     0.9827     0.9315     0.0512
  7 H      0.9114     1.0000     0.0886     0.9786     0.9264     0.0522
  8 H      0.9088     1.0000     0.0912     0.9862     0.9333     0.0528
  9 H      0.9148     1.0000     0.0852     0.9811     0.9292     0.0519
 10 H      0.9129     1.0000     0.0871     0.9841     0.9337     0.0504
 11 H      0.9199     1.0000     0.0801     0.9796     0.9244     0.0552
 12 H      0.9087     1.0000     0.0913     0.9942     0.9428     0.0514
 13 H      0.9104     1.0000     0.0896     0.9808     0.9321     0.0487
 14 H      0.9171     1.0000     0.0829     0.9862     0.9329     0.0533
 15 C      6.1922     6.0000    -0.1922     4.0490     3.7320     0.3169
 16 C      6.1258     6.0000    -0.1258     3.9998     3.6811     0.3187
 17 C      6.1865     6.0000    -0.1865     3.9963     3.6727     0.3235
 18 C      6.2281     6.0000    -0.2281     3.9797     3.6486     0.3311
 19 C      6.1451     6.0000    -0.1451     3.9410     3.6186     0.3224
 20 H      0.9167     1.0000     0.0833     0.9967     0.9465     0.0502
 21 H      0.9063     1.0000     0.0937     0.9816     0.9331     0.0485
 22 H      0.9156     1.0000     0.0844     0.9956     0.9469     0.0487
 23 H      0.9039     1.0000     0.0961     0.9862     0.9336     0.0526
 24 H      0.9186     1.0000     0.0814     0.9826     0.9283     0.0542
 25 H      0.9077     1.0000     0.0923     0.9807     0.9280     0.0526
 26 H      0.9101     1.0000     0.0899     0.9732     0.9181     0.0551
 27 H      0.9121     1.0000     0.0879     0.9881     0.9354     0.0527
 28 H      0.9296     1.0000     0.0704     0.9935     0.9427     0.0508
 29 H      0.8897     1.0000     0.1103     0.9718     0.9195     0.0522
 30 C      6.1788     6.0000    -0.1788     4.0385     3.7245     0.3140
 31 C      6.1676     6.0000    -0.1676     4.0022     3.6847     0.3175
 32 C      6.1905     6.0000    -0.1905     4.0236     3.7020     0.3216
 33 C      6.1578     6.0000    -0.1578     3.9552     3.6238     0.3314
 34 C      6.1292     6.0000    -0.1292     4.0036     3.6834     0.3202
 35 H      0.9094     1.0000     0.0906     0.9851     0.9347     0.0504
 36 H      0.9153     1.0000     0.0847     0.9867     0.9359     0.0509
 37 H      0.9176     1.0000     0.0824     0.9855     0.9332     0.0522
 38 H      0.9094     1.0000     0.0906     0.9852     0.9346     0.0506
 39 H      0.9117     1.0000     0.0883     0.9845     0.9322     0.0524
 40 H      0.9091     1.0000     0.0909     0.9885     0.9364     0.0521
 41 H      0.9218     1.0000     0.0782     0.9849     0.9304     0.0546
 42 H      0.9268     1.0000     0.0732     0.9936     0.9400     0.0536
 43 H      0.9104     1.0000     0.0896     0.9870     0.9385     0.0485
 44 H      0.9404     1.0000     0.0596     0.9933     0.9378     0.0555
 45 C      6.0281     6.0000    -0.0281     3.9613     3.6372     0.3241
 46 C      6.1942     6.0000    -0.1942     4.0573     3.7318     0.3255
 47 C      6.1551     6.0000    -0.1551     4.0230     3.7044     0.3186
 48 C      6.1880     6.0000    -0.1880     4.0566     3.7236     0.3330
 49 C      6.1177     6.0000    -0.1177     4.0596     3.7333     0.3263
 50 H      0.9692     1.0000     0.0308     1.0206     0.9638     0.0568
 51 H      0.9740     1.0000     0.0260     1.0267     0.9687     0.0580
 52 H      0.9202     1.0000     0.0798     0.9926     0.9417     0.0509
 53 H      0.9220     1.0000     0.0780     0.9904     0.9359     0.0545
 54 H      0.9208     1.0000     0.0792     0.9787     0.9287     0.0501
 55 H      0.9115     1.0000     0.0885     0.9862     0.9350     0.0512
 56 H      0.9471     1.0000     0.0529     1.0071     0.9529     0.0542
 57 H      0.9158     1.0000     0.0842     0.9845     0.9314     0.0531
 58 H      0.9558     1.0000     0.0442     1.0157     0.9630     0.0527
 59 H      0.9118     1.0000     0.0882     0.9801     0.9275     0.0526
 60 C      6.1687     6.0000    -0.1687     4.0289     3.7169     0.3119
 61 C      6.1058     6.0000    -0.1058     4.0026     3.7016     0.3011
 62 C      6.1985     6.0000    -0.1985     3.9940     3.6737     0.3203
 63 C      6.1851     6.0000    -0.1851     3.9962     3.6657     0.3305
 64 C      6.1409     6.0000    -0.1409     3.9876     3.6742     0.3135
 65 H      0.9300     1.0000     0.0700     0.9900     0.9392     0.0508
 66 H      0.9137     1.0000     0.0863     0.9801     0.9262     0.0539
 67 H      0.9256     1.0000     0.0744     0.9930     0.9444     0.0486
 68 H      0.9202     1.0000     0.0798     0.9864     0.9366     0.0497
 69 H      0.9226     1.0000     0.0774     0.9817     0.9284     0.0533
 70 H      0.9169     1.0000     0.0831     0.9844     0.9334     0.0510
 71 H      0.8955     1.0000     0.1045     0.9788     0.9261     0.0527
 72 H      0.9322     1.0000     0.0678     0.9925     0.9375     0.0550
 73 H      0.9121     1.0000     0.0879     0.9896     0.9384     0.0511
 74 H      0.9326     1.0000     0.0674     0.9930     0.9403     0.0527
 75 C      6.2162     6.0000    -0.2162     4.0043     3.6762     0.3281
 76 C      6.1417     6.0000    -0.1417     3.9684     3.6447     0.3238
 77 C      6.1757     6.0000    -0.1757     4.0166     3.6884     0.3282
 78 C      6.1885     6.0000    -0.1885     3.9837     3.6520     0.3317
 79 C      6.1869     6.0000    -0.1869     3.9771     3.6470     0.3301
 80 H      0.9049     1.0000     0.0951     0.9839     0.9319     0.0520
 81 H      0.9085     1.0000     0.0915     0.9811     0.9266     0.0545
 82 H      0.9137     1.0000     0.0863     0.9866     0.9346     0.0521
 83 H      0.9194     1.0000     0.0806     0.9899     0.9367     0.0532
 84 H      0.9044     1.0000     0.0956     0.9811     0.9290     0.0520
 85 H      0.9235     1.0000     0.0765     0.9938     0.9424     0.0515
 86 H      0.8980     1.0000     0.1020     0.9822     0.9320     0.0503
 87 H      0.9015     1.0000     0.0985     0.9797     0.9279     0.0518
 88 H      0.9021     1.0000     0.0979     0.9835     0.9320     0.0515
 89 H      0.9083     1.0000     0.0917     0.9821     0.9269     0.0552

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9093 B(  0-C ,  4-C ) :   0.9036 B(  0-C ,  5-H ) :   0.9501 
B(  0-C ,  6-H ) :   0.9525 B(  1-C ,  2-C ) :   0.9028 B(  1-C ,  7-H ) :   0.9503 
B(  1-C ,  8-H ) :   0.9427 B(  2-C ,  3-C ) :   0.9004 B(  2-C ,  9-H ) :   0.9562 
B(  2-C , 10-H ) :   0.9467 B(  3-C ,  4-C ) :   0.8989 B(  3-C , 11-H ) :   0.9518 
B(  3-C , 12-H ) :   0.9491 B(  4-C , 13-H ) :   0.9577 B(  4-C , 14-H ) :   0.9481 
B( 15-C , 16-C ) :   0.9223 B( 15-C , 19-C ) :   0.9018 B( 15-C , 20-H ) :   0.9609 
B( 15-C , 21-H ) :   0.9514 B( 16-C , 17-C ) :   0.9119 B( 16-C , 22-H ) :   0.9615 
B( 16-C , 23-H ) :   0.9419 B( 17-C , 18-C ) :   0.8905 B( 17-C , 24-H ) :   0.9582 
B( 17-C , 25-H ) :   0.9495 B( 18-C , 19-C ) :   0.8776 B( 18-C , 26-H ) :   0.9631 
B( 18-C , 27-H ) :   0.9497 B( 19-C , 28-H ) :   0.9667 B( 19-C , 29-H ) :   0.9329 
B( 30-C , 31-C ) :   0.9146 B( 30-C , 34-C ) :   0.9276 B( 30-C , 35-H ) :   0.9494 
B( 30-C , 36-H ) :   0.9560 B( 31-C , 32-C ) :   0.9137 B( 31-C , 37-H ) :   0.9568 
B( 31-C , 38-H ) :   0.9532 B( 32-C , 33-C ) :   0.9022 B( 32-C , 39-H ) :   0.9543 
B( 32-C , 40-H ) :   0.9470 B( 33-C , 34-C ) :   0.8842 B( 33-C , 41-H ) :   0.9450 
B( 33-C , 42-H ) :   0.9511 B( 34-C , 43-H ) :   0.9553 B( 34-C , 44-H ) :   0.9508 
B( 45-C , 46-C ) :   0.8922 B( 45-C , 49-C ) :   0.9184 B( 45-C , 50-H ) :   0.9492 
B( 45-C , 51-H ) :   0.9552 B( 46-C , 47-C ) :   0.9211 B( 46-C , 52-H ) :   0.9559 
B( 46-C , 53-H ) :   0.9610 B( 47-C , 48-C ) :   0.9065 B( 47-C , 54-H ) :   0.9469 
B( 47-C , 55-H ) :   0.9552 B( 48-C , 49-C ) :   0.9217 B( 48-C , 56-H ) :   0.9553 
B( 48-C , 57-H ) :   0.9465 B( 49-C , 58-H ) :   0.9553 B( 49-C , 59-H ) :   0.9622 
B( 60-C , 61-C ) :   0.9226 B( 60-C , 64-C ) :   0.9120 B( 60-C , 65-H ) :   0.9583 
B( 60-C , 66-H ) :   0.9462 B( 61-C , 62-C ) :   0.9073 B( 61-C , 67-H ) :   0.9579 
B( 61-C , 68-H ) :   0.9509 B( 62-C , 63-C ) :   0.8979 B( 62-C , 69-H ) :   0.9509 
B( 62-C , 70-H ) :   0.9546 B( 63-C , 64-C ) :   0.8997 B( 63-C , 71-H ) :   0.9381 
B( 63-C , 72-H ) :   0.9569 B( 64-C , 73-H ) :   0.9491 B( 64-C , 74-H ) :   0.9541 
B( 75-C , 76-C ) :   0.9013 B( 75-C , 79-C ) :   0.9031 B( 75-C , 80-H ) :   0.9496 
B( 75-C , 81-H ) :   0.9474 B( 76-C , 77-C ) :   0.9004 B( 76-C , 82-H ) :   0.9512 
B( 76-C , 83-H ) :   0.9461 B( 77-C , 78-C ) :   0.9001 B( 77-C , 84-H ) :   0.9432 
B( 77-C , 85-H ) :   0.9552 B( 78-C , 79-C ) :   0.8953 B( 78-C , 86-H ) :   0.9454 
B( 78-C , 87-H ) :   0.9514 B( 79-C , 88-H ) :   0.9474 B( 79-C , 89-H ) :   0.9434 



                *******************************************
                * 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 :   -0.221939
   1 C :   -0.232240
   2 C :   -0.224311
   3 C :   -0.221386
   4 C :   -0.223168
   5 H :    0.117117
   6 H :    0.109188
   7 H :    0.111163
   8 H :    0.118087
   9 H :    0.110792
  10 H :    0.113528
  11 H :    0.105468
  12 H :    0.121124
  13 H :    0.115115
  14 H :    0.110545
  15 C :   -0.237459
  16 C :   -0.176908
  17 C :   -0.231894
  18 C :   -0.281240
  19 C :   -0.211113
  20 H :    0.108818
  21 H :    0.117959
  22 H :    0.107771
  23 H :    0.116110
  24 H :    0.108664
  25 H :    0.115575
  26 H :    0.117469
  27 H :    0.117838
  28 H :    0.104694
  29 H :    0.133229
  30 C :   -0.223428
  31 C :   -0.222591
  32 C :   -0.228939
  33 C :   -0.213108
  34 C :   -0.190706
  35 H :    0.113909
  36 H :    0.110647
  37 H :    0.108806
  38 H :    0.115290
  39 H :    0.110930
  40 H :    0.114743
  41 H :    0.104357
  42 H :    0.101010
  43 H :    0.114533
  44 H :    0.089391
  45 C :   -0.100667
  46 C :   -0.242414
  47 C :   -0.204374
  48 C :   -0.231807
  49 C :   -0.180252
  50 H :    0.067262
  51 H :    0.054513
  52 H :    0.106087
  53 H :    0.103993
  54 H :    0.098938
  55 H :    0.114456
  56 H :    0.083684
  57 H :    0.107922
  58 H :    0.079716
  59 H :    0.112136
  60 C :   -0.214013
  61 C :   -0.165860
  62 C :   -0.246751
  63 C :   -0.228141
  64 C :   -0.196895
  65 H :    0.097918
  66 H :    0.109785
  67 H :    0.101023
  68 H :    0.105112
  69 H :    0.103746
  70 H :    0.110418
  71 H :    0.124342
  72 H :    0.096318
  73 H :    0.110335
  74 H :    0.092865
  75 C :   -0.253905
  76 C :   -0.201718
  77 C :   -0.220997
  78 C :   -0.242768
  79 C :   -0.228019
  80 H :    0.118871
  81 H :    0.114319
  82 H :    0.110687
  83 H :    0.110320
  84 H :    0.116804
  85 H :    0.101837
  86 H :    0.121677
  87 H :    0.125624
  88 H :    0.119220
  89 H :    0.115206
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263823
   1 C :   -0.268288
   2 C :   -0.275921
   3 C :   -0.267001
   4 C :   -0.272777
   5 H :    0.126107
   6 H :    0.134727
   7 H :    0.135979
   8 H :    0.131399
   9 H :    0.138795
  10 H :    0.125929
  11 H :    0.144783
  12 H :    0.128671
  13 H :    0.126227
  14 H :    0.134705
  15 C :   -0.242434
  16 C :   -0.233165
  17 C :   -0.282873
  18 C :   -0.289646
  19 C :   -0.273940
  20 H :    0.123626
  21 H :    0.123330
  22 H :    0.123080
  23 H :    0.139017
  24 H :    0.139540
  25 H :    0.132179
  26 H :    0.139379
  27 H :    0.129274
  28 H :    0.129551
  29 H :    0.139335
  30 C :   -0.265041
  31 C :   -0.261566
  32 C :   -0.264406
  33 C :   -0.263520
  34 C :   -0.253884
  35 H :    0.129763
  36 H :    0.134309
  37 H :    0.134639
  38 H :    0.127572
  39 H :    0.135055
  40 H :    0.133745
  41 H :    0.134536
  42 H :    0.127691
  43 H :    0.119931
  44 H :    0.133420
  45 C :   -0.258468
  46 C :   -0.262705
  47 C :   -0.255786
  48 C :   -0.240930
  49 C :   -0.259565
  50 H :    0.134995
  51 H :    0.125714
  52 H :    0.122661
  53 H :    0.132844
  54 H :    0.120262
  55 H :    0.136078
  56 H :    0.134698
  57 H :    0.130575
  58 H :    0.132456
  59 H :    0.134905
  60 C :   -0.278636
  61 C :   -0.271645
  62 C :   -0.273728
  63 C :   -0.244955
  64 C :   -0.254417
  65 H :    0.135018
  66 H :    0.145643
  67 H :    0.133637
  68 H :    0.133659
  69 H :    0.134170
  70 H :    0.125124
  71 H :    0.131963
  72 H :    0.129927
  73 H :    0.134792
  74 H :    0.115999
  75 C :   -0.274029
  76 C :   -0.266686
  77 C :   -0.246148
  78 C :   -0.252576
  79 C :   -0.260266
  80 H :    0.130116
  81 H :    0.138906
  82 H :    0.135471
  83 H :    0.130528
  84 H :    0.131038
  85 H :    0.114002
  86 H :    0.125195
  87 H :    0.125132
  88 H :    0.128732
  89 H :    0.138286

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767592  s :     2.767592
      pz      :     1.005321  p :     3.029304
      px      :     0.998060
      py      :     1.025922
      dz2     :     0.065167  d :     0.418419
      dxz     :     0.096939
      dyz     :     0.098709
      dx2y2   :     0.087526
      dxy     :     0.070078
      f0      :     0.006873  f :     0.048508
      f+1     :     0.011628
      f-1     :     0.003263
      f+2     :     0.007358
      f-2     :     0.006287
      f+3     :     0.006080
      f-3     :     0.007019
  1 C s       :     2.784519  s :     2.784519
      pz      :     1.000109  p :     3.024229
      px      :     0.994487
      py      :     1.029633
      dz2     :     0.104949  d :     0.413009
      dxz     :     0.106745
      dyz     :     0.067084
      dx2y2   :     0.061709
      dxy     :     0.072522
      f0      :     0.007219  f :     0.046532
      f+1     :     0.010120
      f-1     :     0.008580
      f+2     :     0.005344
      f-2     :     0.006545
      f+3     :     0.003611
      f-3     :     0.005114
  2 C s       :     2.769285  s :     2.769285
      pz      :     1.003304  p :     3.028850
      px      :     1.004923
      py      :     1.020623
      dz2     :     0.081793  d :     0.428072
      dxz     :     0.099926
      dyz     :     0.091676
      dx2y2   :     0.072213
      dxy     :     0.082465
      f0      :     0.010812  f :     0.049713
      f+1     :     0.008510
      f-1     :     0.005212
      f+2     :     0.007336
      f-2     :     0.005182
      f+3     :     0.006260
      f-3     :     0.006402
  3 C s       :     2.775520  s :     2.775520
      pz      :     0.994979  p :     3.018960
      px      :     1.003076
      py      :     1.020905
      dz2     :     0.074129  d :     0.424152
      dxz     :     0.104545
      dyz     :     0.098730
      dx2y2   :     0.072535
      dxy     :     0.074212
      f0      :     0.010574  f :     0.048368
      f+1     :     0.007451
      f-1     :     0.004367
      f+2     :     0.006701
      f-2     :     0.006723
      f+3     :     0.006062
      f-3     :     0.006490
  4 C s       :     2.762819  s :     2.762819
      pz      :     0.999103  p :     3.028498
      px      :     1.003884
      py      :     1.025512
      dz2     :     0.114662  d :     0.431761
      dxz     :     0.098796
      dyz     :     0.072874
      dx2y2   :     0.043326
      dxy     :     0.102103
      f0      :     0.007433  f :     0.049699
      f+1     :     0.010573
      f-1     :     0.008177
      f+2     :     0.008253
      f-2     :     0.006422
      f+3     :     0.005445
      f-3     :     0.003395
  5 H s       :     0.803168  s :     0.803168
      pz      :     0.026718  p :     0.070725
      px      :     0.016215
      py      :     0.027793
  6 H s       :     0.799723  s :     0.799723
      pz      :     0.018215  p :     0.065550
      px      :     0.016049
      py      :     0.031286
  7 H s       :     0.799882  s :     0.799882
      pz      :     0.014441  p :     0.064139
      px      :     0.015243
      py      :     0.034454
  8 H s       :     0.806741  s :     0.806741
      pz      :     0.015784  p :     0.061859
      px      :     0.025844
      py      :     0.020232
  9 H s       :     0.797905  s :     0.797905
      pz      :     0.018328  p :     0.063300
      px      :     0.014129
      py      :     0.030842
 10 H s       :     0.805086  s :     0.805086
      pz      :     0.019047  p :     0.068985
      px      :     0.023735
      py      :     0.026202
 11 H s       :     0.797175  s :     0.797175
      pz      :     0.017581  p :     0.058043
      px      :     0.015985
      py      :     0.024476
 12 H s       :     0.803932  s :     0.803932
      pz      :     0.021528  p :     0.067397
      px      :     0.015118
      py      :     0.030751
 13 H s       :     0.801417  s :     0.801417
      pz      :     0.016771  p :     0.072356
      px      :     0.027484
      py      :     0.028101
 14 H s       :     0.803226  s :     0.803226
      pz      :     0.014513  p :     0.062069
      px      :     0.017778
      py      :     0.029777
 15 C s       :     2.770452  s :     2.770452
      pz      :     0.997479  p :     3.032103
      px      :     1.020768
      py      :     1.013856
      dz2     :     0.075227  d :     0.395000
      dxz     :     0.096168
      dyz     :     0.071764
      dx2y2   :     0.100120
      dxy     :     0.051721
      f0      :     0.007335  f :     0.044879
      f+1     :     0.005755
      f-1     :     0.006438
      f+2     :     0.007320
      f-2     :     0.006346
      f+3     :     0.005783
      f-3     :     0.005902
 16 C s       :     2.788640  s :     2.788640
      pz      :     1.002307  p :     3.021630
      px      :     1.009987
      py      :     1.009335
      dz2     :     0.079613  d :     0.380313
      dxz     :     0.050076
      dyz     :     0.095227
      dx2y2   :     0.073334
      dxy     :     0.082064
      f0      :     0.005107  f :     0.042582
      f+1     :     0.006522
      f-1     :     0.006205
      f+2     :     0.004618
      f-2     :     0.007536
      f+3     :     0.004717
      f-3     :     0.007878
 17 C s       :     2.778604  s :     2.778604
      pz      :     1.012283  p :     3.023798
      px      :     1.008384
      py      :     1.003131
      dz2     :     0.093208  d :     0.431828
      dxz     :     0.103245
      dyz     :     0.046794
      dx2y2   :     0.099961
      dxy     :     0.088619
      f0      :     0.005267  f :     0.048643
      f+1     :     0.008482
      f-1     :     0.005957
      f+2     :     0.005903
      f-2     :     0.009262
      f+3     :     0.007789
      f-3     :     0.005983
 18 C s       :     2.779419  s :     2.779419
      pz      :     1.011765  p :     3.019753
      px      :     0.996759
      py      :     1.011229
      dz2     :     0.088547  d :     0.442825
      dxz     :     0.103520
      dyz     :     0.085652
      dx2y2   :     0.067809
      dxy     :     0.097297
      f0      :     0.010291  f :     0.047649
      f+1     :     0.006222
      f-1     :     0.004366
      f+2     :     0.008056
      f-2     :     0.007499
      f+3     :     0.005642
      f-3     :     0.005573
 19 C s       :     2.770812  s :     2.770812
      pz      :     1.000632  p :     3.039194
      px      :     1.017235
      py      :     1.021327
      dz2     :     0.097122  d :     0.416595
      dxz     :     0.079139
      dyz     :     0.076521
      dx2y2   :     0.063875
      dxy     :     0.099939
      f0      :     0.004282  f :     0.047338
      f+1     :     0.008705
      f-1     :     0.007270
      f+2     :     0.007481
      f-2     :     0.006329
      f+3     :     0.007349
      f-3     :     0.005923
 20 H s       :     0.804518  s :     0.804518
      pz      :     0.024045  p :     0.071856
      px      :     0.031143
      py      :     0.016669
 21 H s       :     0.803543  s :     0.803543
      pz      :     0.018652  p :     0.073127
      px      :     0.017409
      py      :     0.037066
 22 H s       :     0.799739  s :     0.799739
      pz      :     0.032721  p :     0.077180
      px      :     0.019536
      py      :     0.024924
 23 H s       :     0.800243  s :     0.800243
      pz      :     0.012335  p :     0.060740
      px      :     0.030343
      py      :     0.018062
 24 H s       :     0.798454  s :     0.798454
      pz      :     0.027849  p :     0.062006
      px      :     0.021046
      py      :     0.013111
 25 H s       :     0.805689  s :     0.805689
      pz      :     0.013828  p :     0.062132
      px      :     0.014409
      py      :     0.033895
 26 H s       :     0.801074  s :     0.801074
      pz      :     0.015991  p :     0.059548
      px      :     0.026517
      py      :     0.017040
 27 H s       :     0.803916  s :     0.803916
      pz      :     0.017774  p :     0.066810
      px      :     0.019194
      py      :     0.029842
 28 H s       :     0.793625  s :     0.793625
      pz      :     0.018416  p :     0.076824
      px      :     0.029554
      py      :     0.028854
 29 H s       :     0.800193  s :     0.800193
      pz      :     0.032030  p :     0.060472
      px      :     0.012859
      py      :     0.015583
 30 C s       :     2.764394  s :     2.764394
      pz      :     1.025803  p :     3.033265
      px      :     1.000834
      py      :     1.006628
      dz2     :     0.066309  d :     0.418831
      dxz     :     0.084254
      dyz     :     0.074910
      dx2y2   :     0.097163
      dxy     :     0.096195
      f0      :     0.004805  f :     0.048551
      f+1     :     0.004736
      f-1     :     0.006245
      f+2     :     0.006128
      f-2     :     0.007017
      f+3     :     0.008073
      f-3     :     0.011547
 31 C s       :     2.771519  s :     2.771519
      pz      :     1.028029  p :     3.024005
      px      :     0.995214
      py      :     1.000762
      dz2     :     0.064554  d :     0.419753
      dxz     :     0.078251
      dyz     :     0.075868
      dx2y2   :     0.113195
      dxy     :     0.087886
      f0      :     0.005081  f :     0.046289
      f+1     :     0.007559
      f-1     :     0.003861
      f+2     :     0.006864
      f-2     :     0.005489
      f+3     :     0.008347
      f-3     :     0.009088
 32 C s       :     2.785900  s :     2.785900
      pz      :     1.018064  p :     3.023818
      px      :     0.999200
      py      :     1.006554
      dz2     :     0.100465  d :     0.408848
      dxz     :     0.055309
      dyz     :     0.061333
      dx2y2   :     0.078508
      dxy     :     0.113233
      f0      :     0.006080  f :     0.045840
      f+1     :     0.003038
      f-1     :     0.005597
      f+2     :     0.006909
      f-2     :     0.007735
      f+3     :     0.009567
      f-3     :     0.006914
 33 C s       :     2.796672  s :     2.796672
      pz      :     1.026835  p :     3.025934
      px      :     0.991329
      py      :     1.007770
      dz2     :     0.063645  d :     0.397782
      dxz     :     0.085335
      dyz     :     0.069130
      dx2y2   :     0.085072
      dxy     :     0.094600
      f0      :     0.004146  f :     0.043132
      f+1     :     0.005280
      f-1     :     0.006016
      f+2     :     0.005770
      f-2     :     0.005791
      f+3     :     0.009426
      f-3     :     0.006703
 34 C s       :     2.776727  s :     2.776727
      pz      :     1.025473  p :     3.020615
      px      :     0.983636
      py      :     1.011505
      dz2     :     0.051909  d :     0.411165
      dxz     :     0.057970
      dyz     :     0.101597
      dx2y2   :     0.109339
      dxy     :     0.090351
      f0      :     0.005842  f :     0.045377
      f+1     :     0.003697
      f-1     :     0.004929
      f+2     :     0.006033
      f-2     :     0.005814
      f+3     :     0.007744
      f-3     :     0.011320
 35 H s       :     0.802969  s :     0.802969
      pz      :     0.033782  p :     0.067268
      px      :     0.018001
      py      :     0.015485
 36 H s       :     0.796139  s :     0.796139
      pz      :     0.022189  p :     0.069552
      px      :     0.028935
      py      :     0.018428
 37 H s       :     0.798419  s :     0.798419
      pz      :     0.032813  p :     0.066943
      px      :     0.017306
      py      :     0.016824
 38 H s       :     0.803380  s :     0.803380
      pz      :     0.021722  p :     0.069049
      px      :     0.015149
      py      :     0.032178
 39 H s       :     0.802349  s :     0.802349
      pz      :     0.035216  p :     0.062596
      px      :     0.013695
      py      :     0.013686
 40 H s       :     0.802074  s :     0.802074
      pz      :     0.015900  p :     0.064181
      px      :     0.024278
      py      :     0.024002
 41 H s       :     0.804774  s :     0.804774
      pz      :     0.019540  p :     0.060690
      px      :     0.017114
      py      :     0.024035
 42 H s       :     0.804900  s :     0.804900
      pz      :     0.032599  p :     0.067409
      px      :     0.020723
      py      :     0.014086
 43 H s       :     0.805619  s :     0.805619
      pz      :     0.028586  p :     0.074451
      px      :     0.018290
      py      :     0.027574
 44 H s       :     0.802368  s :     0.802368
      pz      :     0.032382  p :     0.064212
      px      :     0.014578
      py      :     0.017252
 45 C s       :     2.781501  s :     2.781501
      pz      :     0.991335  p :     3.022613
      px      :     1.019883
      py      :     1.011395
      dz2     :     0.105938  d :     0.408192
      dxz     :     0.072662
      dyz     :     0.095133
      dx2y2   :     0.086480
      dxy     :     0.047979
      f0      :     0.006927  f :     0.046161
      f+1     :     0.008708
      f-1     :     0.008026
      f+2     :     0.005486
      f-2     :     0.008371
      f+3     :     0.006208
      f-3     :     0.002435
 46 C s       :     2.768433  s :     2.768433
      pz      :     0.999716  p :     3.027395
      px      :     1.023006
      py      :     1.004673
      dz2     :     0.074314  d :     0.419303
      dxz     :     0.098199
      dyz     :     0.085726
      dx2y2   :     0.084076
      dxy     :     0.076988
      f0      :     0.009601  f :     0.047574
      f+1     :     0.005212
      f-1     :     0.007086
      f+2     :     0.007582
      f-2     :     0.005475
      f+3     :     0.005918
      f-3     :     0.006700
 47 C s       :     2.765224  s :     2.765224
      pz      :     0.994001  p :     3.035370
      px      :     1.031017
      py      :     1.010352
      dz2     :     0.082132  d :     0.408650
      dxz     :     0.052187
      dyz     :     0.116562
      dx2y2   :     0.087755
      dxy     :     0.070014
      f0      :     0.007933  f :     0.046542
      f+1     :     0.006705
      f-1     :     0.006249
      f+2     :     0.004406
      f-2     :     0.007448
      f+3     :     0.004844
      f-3     :     0.008958
 48 C s       :     2.790003  s :     2.790003
      pz      :     0.987958  p :     3.023770
      px      :     1.032867
      py      :     1.002944
      dz2     :     0.094354  d :     0.385619
      dxz     :     0.073922
      dyz     :     0.077945
      dx2y2   :     0.066628
      dxy     :     0.072770
      f0      :     0.006432  f :     0.041537
      f+1     :     0.005364
      f-1     :     0.008699
      f+2     :     0.006943
      f-2     :     0.005563
      f+3     :     0.005447
      f-3     :     0.003089
 49 C s       :     2.782405  s :     2.782405
      pz      :     1.007929  p :     3.028145
      px      :     1.019594
      py      :     1.000623
      dz2     :     0.055665  d :     0.403567
      dxz     :     0.096235
      dyz     :     0.099906
      dx2y2   :     0.068349
      dxy     :     0.083411
      f0      :     0.006583  f :     0.045448
      f+1     :     0.003996
      f-1     :     0.009353
      f+2     :     0.006067
      f-2     :     0.007104
      f+3     :     0.003588
      f-3     :     0.008757
 50 H s       :     0.798428  s :     0.798428
      pz      :     0.017065  p :     0.066577
      px      :     0.018964
      py      :     0.030548
 51 H s       :     0.805236  s :     0.805236
      pz      :     0.014787  p :     0.069050
      px      :     0.039397
      py      :     0.014866
 52 H s       :     0.803717  s :     0.803717
      pz      :     0.024178  p :     0.073622
      px      :     0.032754
      py      :     0.016691
 53 H s       :     0.803658  s :     0.803658
      pz      :     0.016199  p :     0.063498
      px      :     0.019407
      py      :     0.027891
 54 H s       :     0.806092  s :     0.806092
      pz      :     0.028373  p :     0.073646
      px      :     0.018652
      py      :     0.026621
 55 H s       :     0.793040  s :     0.793040
      pz      :     0.016366  p :     0.070882
      px      :     0.034938
      py      :     0.019578
 56 H s       :     0.797422  s :     0.797422
      pz      :     0.014264  p :     0.067880
      px      :     0.020581
      py      :     0.033036
 57 H s       :     0.802262  s :     0.802262
      pz      :     0.017262  p :     0.067162
      px      :     0.033480
      py      :     0.016420
 58 H s       :     0.798457  s :     0.798457
      pz      :     0.021148  p :     0.069087
      px      :     0.030021
      py      :     0.017919
 59 H s       :     0.799724  s :     0.799724
      pz      :     0.022234  p :     0.065371
      px      :     0.022953
      py      :     0.020183
 60 C s       :     2.752266  s :     2.752266
      pz      :     0.997390  p :     3.010870
      px      :     1.010718
      py      :     1.002761
      dz2     :     0.089365  d :     0.460741
      dxz     :     0.067892
      dyz     :     0.097043
      dx2y2   :     0.092938
      dxy     :     0.113502
      f0      :     0.006381  f :     0.054759
      f+1     :     0.006841
      f-1     :     0.006103
      f+2     :     0.008788
      f-2     :     0.007231
      f+3     :     0.009473
      f-3     :     0.009941
 61 C s       :     2.741408  s :     2.741408
      pz      :     1.011504  p :     3.025025
      px      :     1.009844
      py      :     1.003677
      dz2     :     0.077053  d :     0.449892
      dxz     :     0.071113
      dyz     :     0.084289
      dx2y2   :     0.107428
      dxy     :     0.110009
      f0      :     0.008163  f :     0.055320
      f+1     :     0.004080
      f-1     :     0.005037
      f+2     :     0.008985
      f-2     :     0.007347
      f+3     :     0.012702
      f-3     :     0.009006
 62 C s       :     2.764805  s :     2.764805
      pz      :     1.020421  p :     3.018530
      px      :     1.007587
      py      :     0.990522
      dz2     :     0.048197  d :     0.440018
      dxz     :     0.082881
      dyz     :     0.109801
      dx2y2   :     0.097528
      dxy     :     0.101611
      f0      :     0.003517  f :     0.050375
      f+1     :     0.009049
      f-1     :     0.005812
      f+2     :     0.005953
      f-2     :     0.006618
      f+3     :     0.011525
      f-3     :     0.007902
 63 C s       :     2.797894  s :     2.797894
      pz      :     1.032683  p :     3.018614
      px      :     1.001334
      py      :     0.984597
      dz2     :     0.068793  d :     0.385684
      dxz     :     0.064570
      dyz     :     0.063867
      dx2y2   :     0.099599
      dxy     :     0.088855
      f0      :     0.005814  f :     0.042762
      f+1     :     0.002628
      f-1     :     0.005807
      f+2     :     0.005137
      f-2     :     0.006298
      f+3     :     0.007919
      f-3     :     0.009158
 64 C s       :     2.764442  s :     2.764442
      pz      :     1.035381  p :     3.026566
      px      :     1.006322
      py      :     0.984862
      dz2     :     0.089743  d :     0.415959
      dxz     :     0.069486
      dyz     :     0.064900
      dx2y2   :     0.075268
      dxy     :     0.116561
      f0      :     0.004887  f :     0.047450
      f+1     :     0.007576
      f-1     :     0.004528
      f+2     :     0.005086
      f-2     :     0.008439
      f+3     :     0.008551
      f-3     :     0.008382
 65 H s       :     0.795291  s :     0.795291
      pz      :     0.021395  p :     0.069691
      px      :     0.028268
      py      :     0.020027
 66 H s       :     0.796954  s :     0.796954
      pz      :     0.030678  p :     0.057403
      px      :     0.011951
      py      :     0.014773
 67 H s       :     0.793659  s :     0.793659
      pz      :     0.036645  p :     0.072704
      px      :     0.017689
      py      :     0.018370
 68 H s       :     0.796406  s :     0.796406
      pz      :     0.023424  p :     0.069935
      px      :     0.028284
      py      :     0.018226
 69 H s       :     0.802646  s :     0.802646
      pz      :     0.026381  p :     0.063184
      px      :     0.017504
      py      :     0.019298
 70 H s       :     0.805818  s :     0.805818
      pz      :     0.027142  p :     0.069058
      px      :     0.015647
      py      :     0.026269
 71 H s       :     0.807588  s :     0.807588
      pz      :     0.017906  p :     0.060449
      px      :     0.030541
      py      :     0.012001
 72 H s       :     0.804055  s :     0.804055
      pz      :     0.034589  p :     0.066018
      px      :     0.014719
      py      :     0.016711
 73 H s       :     0.798946  s :     0.798946
      pz      :     0.017894  p :     0.066262
      px      :     0.023224
      py      :     0.025143
 74 H s       :     0.808478  s :     0.808478
      pz      :     0.036846  p :     0.075524
      px      :     0.018655
      py      :     0.020023
 75 C s       :     2.794104  s :     2.794104
      pz      :     1.003465  p :     3.027567
      px      :     1.007493
      py      :     1.016610
      dz2     :     0.079852  d :     0.407901
      dxz     :     0.079589
      dyz     :     0.099291
      dx2y2   :     0.071587
      dxy     :     0.077581
      f0      :     0.008792  f :     0.044457
      f+1     :     0.006260
      f-1     :     0.006307
      f+2     :     0.005283
      f-2     :     0.006964
      f+3     :     0.004398
      f-3     :     0.006453
 76 C s       :     2.786826  s :     2.786826
      pz      :     0.997149  p :     3.029834
      px      :     1.021922
      py      :     1.010763
      dz2     :     0.116914  d :     0.405952
      dxz     :     0.066712
      dyz     :     0.091028
      dx2y2   :     0.079183
      dxy     :     0.052114
      f0      :     0.007048  f :     0.044075
      f+1     :     0.008344
      f-1     :     0.008290
      f+2     :     0.005705
      f-2     :     0.007359
      f+3     :     0.005683
      f-3     :     0.001646
 77 C s       :     2.795750  s :     2.795750
      pz      :     1.002469  p :     3.033603
      px      :     1.018755
      py      :     1.012379
      dz2     :     0.064043  d :     0.376461
      dxz     :     0.076217
      dyz     :     0.098961
      dx2y2   :     0.054225
      dxy     :     0.083016
      f0      :     0.006292  f :     0.040333
      f+1     :     0.005418
      f-1     :     0.006959
      f+2     :     0.005413
      f-2     :     0.006230
      f+3     :     0.004795
      f-3     :     0.005225
 78 C s       :     2.802848  s :     2.802848
      pz      :     0.991632  p :     3.036728
      px      :     1.019868
      py      :     1.025228
      dz2     :     0.094433  d :     0.373399
      dxz     :     0.074278
      dyz     :     0.075984
      dx2y2   :     0.079798
      dxy     :     0.048905
      f0      :     0.006098  f :     0.039602
      f+1     :     0.007931
      f-1     :     0.007060
      f+2     :     0.004997
      f-2     :     0.005076
      f+3     :     0.003081
      f-3     :     0.005359
 79 C s       :     2.807160  s :     2.807160
      pz      :     0.991618  p :     3.027319
      px      :     1.012230
      py      :     1.023471
      dz2     :     0.082149  d :     0.384798
      dxz     :     0.088713
      dyz     :     0.079350
      dx2y2   :     0.077230
      dxy     :     0.057356
      f0      :     0.007991  f :     0.040989
      f+1     :     0.005930
      f-1     :     0.006460
      f+2     :     0.005140
      f-2     :     0.005430
      f+3     :     0.005391
      f-3     :     0.004647
 80 H s       :     0.804298  s :     0.804298
      pz      :     0.026038  p :     0.065586
      px      :     0.016491
      py      :     0.023057
 81 H s       :     0.803386  s :     0.803386
      pz      :     0.013885  p :     0.057708
      px      :     0.028968
      py      :     0.014855
 82 H s       :     0.798948  s :     0.798948
      pz      :     0.014812  p :     0.065581
      px      :     0.036588
      py      :     0.014180
 83 H s       :     0.803751  s :     0.803751
      pz      :     0.013945  p :     0.065721
      px      :     0.018236
      py      :     0.033540
 84 H s       :     0.805325  s :     0.805325
      pz      :     0.016911  p :     0.063637
      px      :     0.025348
      py      :     0.021378
 85 H s       :     0.812094  s :     0.812094
      pz      :     0.029324  p :     0.073904
      px      :     0.019913
      py      :     0.024667
 86 H s       :     0.807882  s :     0.807882
      pz      :     0.016629  p :     0.066923
      px      :     0.014698
      py      :     0.035596
 87 H s       :     0.807148  s :     0.807148
      pz      :     0.015652  p :     0.067720
      px      :     0.033609
      py      :     0.018458
 88 H s       :     0.805344  s :     0.805344
      pz      :     0.017092  p :     0.065924
      px      :     0.016200
      py      :     0.032632
 89 H s       :     0.804285  s :     0.804285
      pz      :     0.016270  p :     0.057429
      px      :     0.027725
      py      :     0.013434


                      *****************************
                      * 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      6.2219     6.0000    -0.2219     3.9825     3.6702     0.3123
  1 C      6.2322     6.0000    -0.2322     3.9637     3.6420     0.3217
  2 C      6.2243     6.0000    -0.2243     3.9695     3.6557     0.3138
  3 C      6.2214     6.0000    -0.2214     3.9585     3.6412     0.3173
  4 C      6.2232     6.0000    -0.2232     3.9688     3.6564     0.3124
  5 H      0.8829     1.0000     0.1171     0.9794     0.9311     0.0483
  6 H      0.8908     1.0000     0.1092     0.9764     0.9263     0.0501
  7 H      0.8888     1.0000     0.1112     0.9723     0.9211     0.0512
  8 H      0.8819     1.0000     0.1181     0.9803     0.9286     0.0516
  9 H      0.8892     1.0000     0.1108     0.9748     0.9240     0.0508
 10 H      0.8865     1.0000     0.1135     0.9795     0.9303     0.0492
 11 H      0.8945     1.0000     0.1055     0.9723     0.9182     0.0541
 12 H      0.8789     1.0000     0.1211     0.9878     0.9378     0.0500
 13 H      0.8849     1.0000     0.1151     0.9739     0.9262     0.0476
 14 H      0.8895     1.0000     0.1105     0.9807     0.9287     0.0520
 15 C      6.2375     6.0000    -0.2375     4.0318     3.7190     0.3128
 16 C      6.1769     6.0000    -0.1769     3.9874     3.6724     0.3150
 17 C      6.2319     6.0000    -0.2319     3.9799     3.6608     0.3191
 18 C      6.2812     6.0000    -0.2812     3.9707     3.6442     0.3265
 19 C      6.2111     6.0000    -0.2111     3.9430     3.6249     0.3181
 20 H      0.8912     1.0000     0.1088     0.9873     0.9382     0.0491
 21 H      0.8820     1.0000     0.1180     0.9751     0.9276     0.0475
 22 H      0.8922     1.0000     0.1078     0.9867     0.9389     0.0478
 23 H      0.8839     1.0000     0.1161     0.9799     0.9282     0.0517
 24 H      0.8913     1.0000     0.1087     0.9735     0.9204     0.0531
 25 H      0.8844     1.0000     0.1156     0.9734     0.9218     0.0516
 26 H      0.8825     1.0000     0.1175     0.9638     0.9099     0.0539
 27 H      0.8822     1.0000     0.1178     0.9759     0.9244     0.0514
 28 H      0.8953     1.0000     0.1047     0.9795     0.9302     0.0493
 29 H      0.8668     1.0000     0.1332     0.9661     0.9150     0.0511
 30 C      6.2234     6.0000    -0.2234     4.0179     3.7080     0.3099
 31 C      6.2226     6.0000    -0.2226     3.9896     3.6760     0.3136
 32 C      6.2289     6.0000    -0.2289     4.0044     3.6872     0.3172
 33 C      6.2131     6.0000    -0.2131     3.9511     3.6242     0.3269
 34 C      6.1907     6.0000    -0.1907     3.9872     3.6709     0.3163
 35 H      0.8861     1.0000     0.1139     0.9782     0.9287     0.0494
 36 H      0.8894     1.0000     0.1106     0.9771     0.9273     0.0498
 37 H      0.8912     1.0000     0.1088     0.9754     0.9242     0.0511
 38 H      0.8847     1.0000     0.1153     0.9769     0.9274     0.0495
 39 H      0.8891     1.0000     0.1109     0.9759     0.9245     0.0514
 40 H      0.8853     1.0000     0.1147     0.9803     0.9293     0.0511
 41 H      0.8956     1.0000     0.1044     0.9770     0.9237     0.0534
 42 H      0.8990     1.0000     0.1010     0.9846     0.9324     0.0522
 43 H      0.8855     1.0000     0.1145     0.9786     0.9311     0.0475
 44 H      0.9106     1.0000     0.0894     0.9858     0.9317     0.0541
 45 C      6.1007     6.0000    -0.1007     3.9310     3.6110     0.3200
 46 C      6.2424     6.0000    -0.2424     4.0263     3.7056     0.3208
 47 C      6.2044     6.0000    -0.2044     4.0044     3.6903     0.3141
 48 C      6.2318     6.0000    -0.2318     4.0277     3.6994     0.3283
 49 C      6.1803     6.0000    -0.1803     4.0188     3.6969     0.3219
 50 H      0.9327     1.0000     0.0673     1.0126     0.9574     0.0552
 51 H      0.9455     1.0000     0.0545     1.0317     0.9754     0.0564
 52 H      0.8939     1.0000     0.1061     0.9867     0.9372     0.0496
 53 H      0.8960     1.0000     0.1040     0.9862     0.9331     0.0531
 54 H      0.9011     1.0000     0.0989     0.9819     0.9331     0.0488
 55 H      0.8855     1.0000     0.1145     0.9779     0.9280     0.0499
 56 H      0.9163     1.0000     0.0837     1.0012     0.9484     0.0528
 57 H      0.8921     1.0000     0.1079     0.9781     0.9262     0.0519
 58 H      0.9203     1.0000     0.0797     1.0196     0.9686     0.0510
 59 H      0.8879     1.0000     0.1121     0.9740     0.9225     0.0515
 60 C      6.2140     6.0000    -0.2140     4.0029     3.6953     0.3076
 61 C      6.1659     6.0000    -0.1659     3.9761     3.6786     0.2975
 62 C      6.2468     6.0000    -0.2468     3.9727     3.6566     0.3161
 63 C      6.2281     6.0000    -0.2281     3.9738     3.6474     0.3264
 64 C      6.1969     6.0000    -0.1969     3.9791     3.6698     0.3093
 65 H      0.9021     1.0000     0.0979     0.9830     0.9334     0.0496
 66 H      0.8902     1.0000     0.1098     0.9742     0.9214     0.0529
 67 H      0.8990     1.0000     0.1010     0.9856     0.9381     0.0475
 68 H      0.8949     1.0000     0.1051     0.9820     0.9334     0.0486
 69 H      0.8963     1.0000     0.1037     0.9731     0.9209     0.0522
 70 H      0.8896     1.0000     0.1104     0.9778     0.9280     0.0498
 71 H      0.8757     1.0000     0.1243     0.9728     0.9210     0.0518
 72 H      0.9037     1.0000     0.0963     0.9853     0.9316     0.0537
 73 H      0.8897     1.0000     0.1103     0.9801     0.9300     0.0501
 74 H      0.9071     1.0000     0.0929     0.9963     0.9448     0.0514
 75 C      6.2539     6.0000    -0.2539     3.9841     3.6607     0.3235
 76 C      6.2017     6.0000    -0.2017     3.9563     3.6367     0.3195
 77 C      6.2210     6.0000    -0.2210     3.9906     3.6667     0.3239
 78 C      6.2428     6.0000    -0.2428     3.9749     3.6472     0.3277
 79 C      6.2280     6.0000    -0.2280     3.9615     3.6358     0.3257
 80 H      0.8811     1.0000     0.1189     0.9760     0.9251     0.0509
 81 H      0.8857     1.0000     0.1143     0.9732     0.9197     0.0536
 82 H      0.8893     1.0000     0.1107     0.9777     0.9267     0.0510
 83 H      0.8897     1.0000     0.1103     0.9848     0.9328     0.0519
 84 H      0.8832     1.0000     0.1168     0.9738     0.9227     0.0511
 85 H      0.8982     1.0000     0.1018     0.9907     0.9405     0.0502
 86 H      0.8783     1.0000     0.1217     0.9759     0.9266     0.0493
 87 H      0.8744     1.0000     0.1256     0.9734     0.9229     0.0505
 88 H      0.8808     1.0000     0.1192     0.9758     0.9253     0.0505
 89 H      0.8848     1.0000     0.1152     0.9753     0.9211     0.0542

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9107 B(  0-C ,  4-C ) :   0.9069 B(  0-C ,  5-H ) :   0.9394 
B(  0-C ,  6-H ) :   0.9414 B(  1-C ,  2-C ) :   0.9047 B(  1-C ,  7-H ) :   0.9391 
B(  1-C ,  8-H ) :   0.9304 B(  2-C ,  3-C ) :   0.9041 B(  2-C ,  9-H ) :   0.9454 
B(  2-C , 10-H ) :   0.9361 B(  3-C ,  4-C ) :   0.9037 B(  3-C , 11-H ) :   0.9385 
B(  3-C , 12-H ) :   0.9369 B(  4-C , 13-H ) :   0.9474 B(  4-C , 14-H ) :   0.9336 
B( 15-C , 16-C ) :   0.9259 B( 15-C , 19-C ) :   0.9130 B( 15-C , 20-H ) :   0.9460 
B( 15-C , 21-H ) :   0.9430 B( 16-C , 17-C ) :   0.9247 B( 16-C , 22-H ) :   0.9499 
B( 16-C , 23-H ) :   0.9289 B( 17-C , 18-C ) :   0.9007 B( 17-C , 24-H ) :   0.9424 
B( 17-C , 25-H ) :   0.9324 B( 18-C , 19-C ) :   0.8889 B( 18-C , 26-H ) :   0.9468 
B( 18-C , 27-H ) :   0.9327 B( 19-C , 28-H ) :   0.9518 B( 19-C , 29-H ) :   0.9201 
B( 30-C , 31-C ) :   0.9241 B( 30-C , 34-C ) :   0.9337 B( 30-C , 35-H ) :   0.9370 
B( 30-C , 36-H ) :   0.9415 B( 31-C , 32-C ) :   0.9228 B( 31-C , 37-H ) :   0.9424 
B( 31-C , 38-H ) :   0.9401 B( 32-C , 33-C ) :   0.9139 B( 32-C , 39-H ) :   0.9388 
B( 32-C , 40-H ) :   0.9340 B( 33-C , 34-C ) :   0.8946 B( 33-C , 41-H ) :   0.9331 
B( 33-C , 42-H ) :   0.9320 B( 34-C , 43-H ) :   0.9450 B( 34-C , 44-H ) :   0.9346 
B( 45-C , 46-C ) :   0.8967 B( 45-C , 49-C ) :   0.9162 B( 45-C , 50-H ) :   0.9373 
B( 45-C , 51-H ) :   0.9408 B( 46-C , 47-C ) :   0.9271 B( 46-C , 52-H ) :   0.9429 
B( 46-C , 53-H ) :   0.9426 B( 47-C , 48-C ) :   0.9137 B( 47-C , 54-H ) :   0.9352 
B( 47-C , 55-H ) :   0.9415 B( 48-C , 49-C ) :   0.9215 B( 48-C , 56-H ) :   0.9385 
B( 48-C , 57-H ) :   0.9317 B( 49-C , 58-H ) :   0.9441 B( 49-C , 59-H ) :   0.9419 
B( 60-C , 61-C ) :   0.9265 B( 60-C , 64-C ) :   0.9242 B( 60-C , 65-H ) :   0.9473 
B( 60-C , 66-H ) :   0.9303 B( 61-C , 62-C ) :   0.9127 B( 61-C , 67-H ) :   0.9479 
B( 61-C , 68-H ) :   0.9405 B( 62-C , 63-C ) :   0.9064 B( 62-C , 69-H ) :   0.9373 
B( 62-C , 70-H ) :   0.9437 B( 63-C , 64-C ) :   0.9052 B( 63-C , 71-H ) :   0.9254 
B( 63-C , 72-H ) :   0.9443 B( 64-C , 73-H ) :   0.9313 B( 64-C , 74-H ) :   0.9485 
B( 75-C , 76-C ) :   0.9120 B( 75-C , 79-C ) :   0.9115 B( 75-C , 80-H ) :   0.9357 
B( 75-C , 81-H ) :   0.9325 B( 76-C , 77-C ) :   0.9054 B( 76-C , 82-H ) :   0.9365 
B( 76-C , 83-H ) :   0.9352 B( 77-C , 78-C ) :   0.9047 B( 77-C , 84-H ) :   0.9303 
B( 77-C , 85-H ) :   0.9436 B( 78-C , 79-C ) :   0.9040 B( 78-C , 86-H ) :   0.9329 
B( 78-C , 87-H ) :   0.9403 B( 79-C , 88-H ) :   0.9349 B( 79-C , 89-H ) :   0.9307 



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

Total time                : 1821.780 sec
Integral trafo            :   18.257 sec (  1.0%)
FC preparation            :   42.407 sec (  2.3%)
I/O of integrals          :    0.573 sec (  0.0%)
K(i,j) Operators          :  100.326 sec (  5.5%)
T(i,j) pair energies      :    8.372 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.936 sec (  0.1%)
Gamma(ia|P)               :   92.192 sec (  5.1%)
Gamma-Trafo               :    6.698 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  279.336 sec ( 15.3%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  559.902 sec ( 30.7%)
L(virtual)                :   96.783 sec (  5.3%)
L(internal)               :    3.391 sec (  0.2%)
G(D)                      :   23.512 sec (  1.3%)
G(Z)                      :   24.641 sec (  1.4%)
Z-Vector Solution         :   59.668 sec (  3.3%)
3-Index Derivative        :  130.603 sec (  7.2%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   25.162 sec (  1.4%)
Separable Gradient (COSX) :  195.998 sec ( 10.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276609560 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01303468  -0.01808839   0.01295372
  1:   0.00731981  -0.00931339  -0.01655045
  2:  -0.00129679  -0.01324350  -0.00782781
  3:  -0.01660006  -0.03185564   0.02545691
  4:  -0.00338282   0.03637267   0.00449304
  5:   0.00636679   0.01248717  -0.01873960
  6:   0.00146825   0.00090862  -0.00824924
  7:   0.00450905   0.00697138  -0.00970428
  8:  -0.01081171  -0.00766821   0.00969378
  9:   0.00958612   0.01019676   0.00288740
 10:   0.00861687   0.00876513   0.01118278
 11:   0.00257752   0.02361631  -0.00951835
 12:  -0.00616195   0.00849118  -0.00442821
 13:  -0.02404970  -0.02124461   0.00238104
 14:   0.00871226  -0.00633772   0.00600149
 15:   0.00644430  -0.05398413  -0.02707908
 16:   0.00867303  -0.03175796   0.04065528
 17:  -0.01325051  -0.01801466  -0.01506762
 18:  -0.03472694  -0.00011150   0.00992231
 19:  -0.00951896  -0.02596371   0.00608526
 20:   0.02404081  -0.00253089   0.01350048
 21:  -0.01137550   0.02864229  -0.00827491
 22:   0.01062739   0.03007172  -0.03705731
 23:  -0.01409099   0.01918516  -0.00412335
 24:   0.01893907   0.00477160   0.00208682
 25:   0.00619933   0.01569541   0.00823528
 26:   0.02417120   0.00285784   0.00709491
 27:   0.00886670  -0.00472905   0.01066790
 28:  -0.02596588   0.03302038   0.01623156
 29:   0.00304917   0.00160466  -0.02533455
 30:  -0.01322991  -0.01836005   0.00932920
 31:   0.00807386   0.01105507   0.01644902
 32:   0.01113240   0.00237593  -0.00150334
 33:   0.00504356  -0.01441715   0.01132407
 34:  -0.04754598   0.01229686  -0.04903619
 35:  -0.00610656   0.00972190  -0.00853172
 36:   0.01495568   0.01027167   0.01500196
 37:   0.00822276   0.00092531   0.00506345
 38:  -0.00340809   0.01048752  -0.01238869
 39:  -0.00242437  -0.00119850  -0.01158228
 40:  -0.00063316  -0.00936679   0.00168658
 41:   0.00533607   0.01300054  -0.01503876
 42:   0.00741175   0.00016450   0.00596886
 43:   0.01600671  -0.02152775   0.02558750
 44:   0.00066366  -0.00484566   0.00944765
 45:  -0.01075554  -0.00201026   0.00281434
 46:   0.01117514   0.01869974  -0.02756331
 47:  -0.00557591   0.00693822  -0.04305864
 48:   0.00634279   0.01182950   0.00058978
 49:  -0.02126347   0.00510851   0.01298552
 50:   0.01519175   0.00227345  -0.00132091
 51:  -0.00544046   0.01265843   0.00622889
 52:   0.02252896  -0.00687929   0.02326714
 53:   0.00210728  -0.01335618  -0.00447897
 54:   0.00351697  -0.01853144   0.02435457
 55:  -0.02478284  -0.00972871   0.00736441
 56:   0.00896728   0.00317889   0.00779911
 57:  -0.00318697   0.00843552   0.00052202
 58:  -0.00374683  -0.00368905  -0.00304158
 59:   0.00088161  -0.01533053  -0.00693133
 60:   0.00930406  -0.02804178   0.03684629
 61:  -0.01032156   0.00929942  -0.01918474
 62:  -0.04478973   0.01350389   0.01801208
 63:   0.00615983   0.00267082  -0.01735661
 64:  -0.06370547   0.02483608   0.03354456
 65:   0.02447516  -0.01280003  -0.00100904
 66:  -0.00548579  -0.00170646  -0.02625170
 67:   0.02072512   0.01310028   0.03276261
 68:   0.02643910   0.00784718  -0.00441581
 69:   0.00158156  -0.00342016  -0.00234595
 70:   0.00979733   0.00695841  -0.01301108
 71:   0.02398083  -0.01269056  -0.00565382
 72:  -0.00768155  -0.00863290   0.00036674
 73:   0.00139916  -0.00686145   0.00502526
 74:   0.00775621  -0.00434271  -0.03745374
 75:  -0.00635242   0.01363992  -0.00264319
 76:  -0.00889877   0.00989837   0.01020888
 77:  -0.00605742   0.02780157  -0.04458750
 78:  -0.01675155  -0.02128355  -0.00809260
 79:   0.01452334  -0.00900395   0.00170893
 80:  -0.00208965  -0.00318109   0.00414686
 81:   0.02990014  -0.00067518   0.00757643
 82:   0.00161772  -0.01096561   0.00898333
 83:  -0.00037011   0.00186164   0.00003309
 84:   0.00307917  -0.00678313  -0.00919027
 85:   0.01292154  -0.01160319   0.01760846
 86:  -0.00190424   0.00006030   0.00171758
 87:   0.00192871   0.00195042  -0.00206822
 88:   0.00449676  -0.00059390   0.00122157
 89:  -0.02670221   0.00993304   0.01430387

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.264352
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276609560023
-------------------------   --------------------


                            ***************************************
                            *     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  = (42.102012, 31.079522 29.263862)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.21921      -0.24272      -0.31907
Nuclear contribution   :      1.14877       0.19280       0.36954
                        -----------------------------------------
Total Dipole Moment    :     -0.07044      -0.04992       0.05047
                        -----------------------------------------
Magnitude (a.u.)       :      0.10000
Magnitude (Debye)      :      0.25419



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002571     0.002294 
Rotational constants in MHz :    95.267161    77.089682    68.765311 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.097399    -0.019239    -0.011993 
x,y,z [Debye]:     0.247569    -0.048901    -0.030483 

 

                         *** 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  = (42.102012, 31.079522 29.263862)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.21815      -0.24299      -0.31771
Nuclear contribution   :      1.14877       0.19280       0.36954
                        -----------------------------------------
Total Dipole Moment    :     -0.06937      -0.05019       0.05182
                        -----------------------------------------
Magnitude (a.u.)       :      0.10009
Magnitude (Debye)      :      0.25440



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002571     0.002294 
Rotational constants in MHz :    95.267161    77.089682    68.765311 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.097395    -0.018607    -0.013621 
x,y,z [Debye]:     0.247559    -0.047294    -0.034621 

 

                           *** 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  = (42.102012, 31.079522 29.263862)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.17541      -0.23200      -0.30389
Nuclear contribution   :      1.14877       0.19280       0.36954
                        -----------------------------------------
Total Dipole Moment    :     -0.02663      -0.03920       0.06565
                        -----------------------------------------
Magnitude (a.u.)       :      0.08097
Magnitude (Debye)      :      0.20581



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003178     0.002571     0.002294 
Rotational constants in MHz :    95.267161    77.089682    68.765311 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.068462     0.002078    -0.043182 
x,y,z [Debye]:     0.174015     0.005281    -0.109759 

 

Timings for individual modules:

Sum of individual times         ...     2083.817 sec (=  34.730 min)
GTO integral calculation        ...        5.538 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      252.994 sec (=   4.217 min)  12.1 %
MP2 module                      ...     1825.286 sec (=  30.421 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 50 seconds 377 msec
