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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  17.95  19.61  14.18  #1
| 14>   C  19.15  20.3  13.59  #2
| 15>   C  18.74  20.99  12.35  #3
| 16>   C  17.26  20.66  12.12  #4
| 17>   C  16.72  20.23  13.5  #5
| 18>   H  17.88  19.69  15.26  #6
| 19>   H  18.03  18.54  13.99  #7
| 20>   H  19.91  19.53  13.28  #8
| 21>   H  19.63  20.95  14.32  #9
| 22>   H  19.25  20.72  11.41  #10
| 23>   H  18.85  22.09  12.37  #11
| 24>   H  17.13  19.85  11.42  #12
| 25>   H  16.73  21.57  11.76  #13
| 26>   H  15.9  19.57  13.4  #14
| 27>   H  16.33  21.08  14.08  #15
| 28>   C  22.16  19.68  15.75  #16
| 29>   C  21.16  20.34  16.71  #17
| 30>   C  21.12  21.81  16.34  #18
| 31>   C  22.3  22.08  15.34  #19
| 32>   C  22.96  20.73  15.03  #20
| 33>   H  21.66  19.09  14.95  #21
| 34>   H  22.75  19.1  16.41  #22
| 35>   H  21.56  20.17  17.7  #23
| 36>   H  20.19  19.86  16.65  #24
| 37>   H  21.32  22.44  17.21  #25
| 38>   H  20.14  22.02  15.92  #26
| 39>   H  23.04  22.76  15.8  #27
| 40>   H  21.91  22.59  14.43  #28
| 41>   H  24.06  20.69  15.23  #29
| 42>   H  22.93  20.59  14.08  #30
| 43>   C  22.56  23.12  22.44  #31
| 44>   C  21.06  23.35  22.47  #32
| 45>   C  20.41  22.05  22.05  #33
| 46>   C  21.57  21.11  21.56  #34
| 47>   C  22.83  21.96  21.56  #35
| 48>   H  23.01  22.94  23.46  #36
| 49>   H  23.13  23.88  21.96  #37
| 50>   H  20.96  24.23  21.76  #38
| 51>   H  20.69  23.8  23.4  #39
| 52>   H  19.74  22.18  21.13  #40
| 53>   H  19.71  21.67  22.76  #41
| 54>   H  21.39  20.58  20.64  #42
| 55>   H  21.51  20.28  22.23  #43
| 56>   H  23.09  22.44  20.66  #44
| 57>   H  23.74  21.41  21.79  #45
| 58>   C  20.19  16.29  18.04  #46
| 59>   C  21.72  16.35  17.97  #47
| 60>   C  22.29  16.2  19.4  #48
| 61>   C  21.08  16.62  20.3  #49
| 62>   C  19.82  16.38  19.49  #50
| 63>   H  19.84  15.27  17.72  #51
| 64>   H  19.77  17.04  17.38  #52
| 65>   H  22.19  17.28  17.64  #53
| 66>   H  22.12  15.53  17.44  #54
| 67>   H  23.05  17.04  19.44  #55
| 68>   H  22.79  15.24  19.62  #56
| 69>   H  21.17  17.66  20.5  #57
| 70>   H  20.99  16.07  21.22  #58
| 71>   H  19.14  17.29  19.66  #59
| 72>   H  19.15  15.52  19.71  #60
| 73>   C  19.32  24.32  19.69  #61
| 74>   C  20.1  25.66  19.78  #62
| 75>   C  19.72  26.42  18.54  #63
| 76>   C  18.39  25.79  18.03  #64
| 77>   C  18.48  24.31  18.44  #65
| 78>   H  18.68  24.18  20.55  #66
| 79>   H  19.97  23.49  19.56  #67
| 80>   H  21.2  25.57  19.96  #68
| 81>   H  19.68  26.34  20.55  #69
| 82>   H  20.55  26.31  17.89  #70
| 83>   H  19.58  27.51  18.62  #71
| 84>   H  18.39  25.8  16.94  #72
| 85>   H  17.5  26.3  18.37  #73
| 86>   H  18.88  23.73  17.61  #74
| 87>   H  17.48  23.87  18.62  #75
| 88>   C  27.82  21.85  11.36  #76
| 89>   C  28.06  22.54  12.73  #77
| 90>   C  27.11  21.84  13.64  #78
| 91>   C  26  21.11  12.86  #79
| 92>   C  26.63  20.92  11.51  #80
| 93>   H  28.63  21.16  11.09  #81
| 94>   H  27.73  22.53  10.46  #82
| 95>   H  27.91  23.62  12.69  #83
| 96>   H  29.01  22.33  13.15  #84
| 97>   H  26.64  22.64  14.25  #85
| 98>   H  27.78  21.3  14.31  #86
| 99>   H  25.01  21.62  12.78  #87
|100>   H  25.77  20.22  13.36  #88
|101>   H  25.83  21.15  10.74  #89
|102>   H  26.93  19.87  11.33  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.950000   19.610000   14.180000
  C     19.150000   20.300000   13.590000
  C     18.740000   20.990000   12.350000
  C     17.260000   20.660000   12.120000
  C     16.720000   20.230000   13.500000
  H     17.880000   19.690000   15.260000
  H     18.030000   18.540000   13.990000
  H     19.910000   19.530000   13.280000
  H     19.630000   20.950000   14.320000
  H     19.250000   20.720000   11.410000
  H     18.850000   22.090000   12.370000
  H     17.130000   19.850000   11.420000
  H     16.730000   21.570000   11.760000
  H     15.900000   19.570000   13.400000
  H     16.330000   21.080000   14.080000
  C     22.160000   19.680000   15.750000
  C     21.160000   20.340000   16.710000
  C     21.120000   21.810000   16.340000
  C     22.300000   22.080000   15.340000
  C     22.960000   20.730000   15.030000
  H     21.660000   19.090000   14.950000
  H     22.750000   19.100000   16.410000
  H     21.560000   20.170000   17.700000
  H     20.190000   19.860000   16.650000
  H     21.320000   22.440000   17.210000
  H     20.140000   22.020000   15.920000
  H     23.040000   22.760000   15.800000
  H     21.910000   22.590000   14.430000
  H     24.060000   20.690000   15.230000
  H     22.930000   20.590000   14.080000
  C     22.560000   23.120000   22.440000
  C     21.060000   23.350000   22.470000
  C     20.410000   22.050000   22.050000
  C     21.570000   21.110000   21.560000
  C     22.830000   21.960000   21.560000
  H     23.010000   22.940000   23.460000
  H     23.130000   23.880000   21.960000
  H     20.960000   24.230000   21.760000
  H     20.690000   23.800000   23.400000
  H     19.740000   22.180000   21.130000
  H     19.710000   21.670000   22.760000
  H     21.390000   20.580000   20.640000
  H     21.510000   20.280000   22.230000
  H     23.090000   22.440000   20.660000
  H     23.740000   21.410000   21.790000
  C     20.190000   16.290000   18.040000
  C     21.720000   16.350000   17.970000
  C     22.290000   16.200000   19.400000
  C     21.080000   16.620000   20.300000
  C     19.820000   16.380000   19.490000
  H     19.840000   15.270000   17.720000
  H     19.770000   17.040000   17.380000
  H     22.190000   17.280000   17.640000
  H     22.120000   15.530000   17.440000
  H     23.050000   17.040000   19.440000
  H     22.790000   15.240000   19.620000
  H     21.170000   17.660000   20.500000
  H     20.990000   16.070000   21.220000
  H     19.140000   17.290000   19.660000
  H     19.150000   15.520000   19.710000
  C     19.320000   24.320000   19.690000
  C     20.100000   25.660000   19.780000
  C     19.720000   26.420000   18.540000
  C     18.390000   25.790000   18.030000
  C     18.480000   24.310000   18.440000
  H     18.680000   24.180000   20.550000
  H     19.970000   23.490000   19.560000
  H     21.200000   25.570000   19.960000
  H     19.680000   26.340000   20.550000
  H     20.550000   26.310000   17.890000
  H     19.580000   27.510000   18.620000
  H     18.390000   25.800000   16.940000
  H     17.500000   26.300000   18.370000
  H     18.880000   23.730000   17.610000
  H     17.480000   23.870000   18.620000
  C     27.820000   21.850000   11.360000
  C     28.060000   22.540000   12.730000
  C     27.110000   21.840000   13.640000
  C     26.000000   21.110000   12.860000
  C     26.630000   20.920000   11.510000
  H     28.630000   21.160000   11.090000
  H     27.730000   22.530000   10.460000
  H     27.910000   23.620000   12.690000
  H     29.010000   22.330000   13.150000
  H     26.640000   22.640000   14.250000
  H     27.780000   21.300000   14.310000
  H     25.010000   21.620000   12.780000
  H     25.770000   20.220000   13.360000
  H     25.830000   21.150000   10.740000
  H     26.930000   19.870000   11.330000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.920584   37.057529   26.796317
   1 C     6.0000    0    12.011   36.188255   38.361441   25.681378
   2 C     6.0000    0    12.011   35.413468   39.665352   23.338118
   3 C     6.0000    0    12.011   32.616673   39.041742   22.903481
   4 C     6.0000    0    12.011   31.596221   38.229160   25.511303
   5 H     1.0000    0     1.008   33.788303   37.208708   28.837221
   6 H     1.0000    0     1.008   34.071762   35.035523   26.437269
   7 H     1.0000    0     1.008   37.624447   36.906351   25.095563
   8 H     1.0000    0     1.008   37.095324   39.589763   27.060878
   9 H     1.0000    0     1.008   36.377228   39.155125   21.561775
  10 H     1.0000    0     1.008   35.621338   41.744050   23.375912
  11 H     1.0000    0     1.008   32.371009   37.511064   21.580672
  12 H     1.0000    0     1.008   31.615118   40.761393   22.223179
  13 H     1.0000    0     1.008   30.046646   36.981940   25.322330
  14 H     1.0000    0     1.008   30.859228   39.835427   26.607344
  15 C     6.0000    0    12.011   41.876331   37.189810   29.763187
  16 C     6.0000    0    12.011   39.986605   38.437030   31.577324
  17 C     6.0000    0    12.011   39.911016   41.214927   30.878125
  18 C     6.0000    0    12.011   42.140893   41.725153   28.988399
  19 C     6.0000    0    12.011   43.388112   39.174023   28.402584
  20 H     1.0000    0     1.008   40.931468   36.074872   28.251406
  21 H     1.0000    0     1.008   42.991270   36.093769   31.010406
  22 H     1.0000    0     1.008   40.742495   38.115776   33.448153
  23 H     1.0000    0     1.008   38.153571   37.529961   31.463940
  24 H     1.0000    0     1.008   40.288961   42.405454   32.522187
  25 H     1.0000    0     1.008   38.059084   41.611769   30.084440
  26 H     1.0000    0     1.008   43.539290   43.010167   29.857673
  27 H     1.0000    0     1.008   41.403900   42.688913   27.268748
  28 H     1.0000    0     1.008   45.466811   39.098434   28.780529
  29 H     1.0000    0     1.008   43.331420   38.909461   26.607344
  30 C     6.0000    0    12.011   42.632222   43.690468   42.405454
  31 C     6.0000    0    12.011   39.797632   44.125105   42.462146
  32 C     6.0000    0    12.011   38.569310   41.668461   41.668461
  33 C     6.0000    0    12.011   40.761393   39.892119   40.742495
  34 C     6.0000    0    12.011   43.142448   41.498386   40.742495
  35 H     1.0000    0     1.008   43.482598   43.350318   44.332975
  36 H     1.0000    0     1.008   43.709365   45.126660   41.498386
  37 H     1.0000    0     1.008   39.608660   45.788064   41.120441
  38 H     1.0000    0     1.008   39.098434   44.975482   44.219592
  39 H     1.0000    0     1.008   37.303194   41.914126   39.929913
  40 H     1.0000    0     1.008   37.246502   40.950365   43.010167
  41 H     1.0000    0     1.008   40.421242   38.890564   39.003947
  42 H     1.0000    0     1.008   40.648009   38.323646   42.008612
  43 H     1.0000    0     1.008   43.633776   42.405454   39.041742
  44 H     1.0000    0     1.008   44.862098   40.459037   41.177132
  45 C     6.0000    0    12.011   38.153571   30.783639   34.090659
  46 C     6.0000    0    12.011   41.044852   30.897022   33.958379
  47 C     6.0000    0    12.011   42.121996   30.613563   36.660687
  48 C     6.0000    0    12.011   39.835427   31.407248   38.361441
  49 C     6.0000    0    12.011   37.454372   30.953714   36.830762
  50 H     1.0000    0     1.008   37.492166   28.856118   33.485947
  51 H     1.0000    0     1.008   37.359886   32.200933   32.843440
  52 H     1.0000    0     1.008   41.933023   32.654468   33.334769
  53 H     1.0000    0     1.008   41.800742   29.347447   32.956824
  54 H     1.0000    0     1.008   43.558187   32.200933   36.736276
  55 H     1.0000    0     1.008   43.066859   28.799426   37.076427
  56 H     1.0000    0     1.008   40.005502   33.372564   38.739386
  57 H     1.0000    0     1.008   39.665352   30.367899   40.099989
  58 H     1.0000    0     1.008   36.169358   32.673365   37.152016
  59 H     1.0000    0     1.008   36.188255   29.328550   37.246502
  60 C     6.0000    0    12.011   36.509509   45.958140   37.208708
  61 C     6.0000    0    12.011   37.983495   48.490373   37.378783
  62 C     6.0000    0    12.011   37.265399   49.926564   35.035523
  63 C     6.0000    0    12.011   34.752064   48.736037   34.071762
  64 C     6.0000    0    12.011   34.922139   45.939242   34.846550
  65 H     1.0000    0     1.008   35.300084   45.693578   38.833872
  66 H     1.0000    0     1.008   37.737831   44.389667   36.963043
  67 H     1.0000    0     1.008   40.062194   48.320297   37.718934
  68 H     1.0000    0     1.008   37.189810   49.775386   38.833872
  69 H     1.0000    0     1.008   38.833872   49.718695   33.807201
  70 H     1.0000    0     1.008   37.000838   51.986366   35.186701
  71 H     1.0000    0     1.008   34.752064   48.754934   32.011961
  72 H     1.0000    0     1.008   33.070207   49.699797   34.714269
  73 H     1.0000    0     1.008   35.678029   44.843201   33.278077
  74 H     1.0000    0     1.008   33.032413   45.107763   35.186701
  75 C     6.0000    0    12.011   52.572181   41.290516   21.467289
  76 C     6.0000    0    12.011   53.025715   42.594427   24.056214
  77 C     6.0000    0    12.011   51.230475   41.271619   25.775864
  78 C     6.0000    0    12.011   49.132879   39.892119   24.301878
  79 C     6.0000    0    12.011   50.323407   39.533071   21.750748
  80 H     1.0000    0     1.008   54.102859   39.986605   20.957063
  81 H     1.0000    0     1.008   52.402106   42.575530   19.766535
  82 H     1.0000    0     1.008   52.742256   44.635331   23.980625
  83 H     1.0000    0     1.008   54.820955   42.197585   24.849899
  84 H     1.0000    0     1.008   50.342304   42.783400   26.928597
  85 H     1.0000    0     1.008   52.496592   40.251167   27.041981
  86 H     1.0000    0     1.008   47.262051   40.855879   24.150700
  87 H     1.0000    0     1.008   48.698242   38.210262   25.246741
  88 H     1.0000    0     1.008   48.811626   39.967708   20.295659
  89 H     1.0000    0     1.008   50.890325   37.548858   21.410597

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.504725888659     0.00000000     0.00000000
 C      2   1   0     1.477091737165   108.78438106     0.00000000
 C      3   2   1     1.533688364695   107.05188638   356.97920594
 C      1   2   3     1.536131504787   106.25483627   343.74185222
 H      1   2   3     1.085218871933   114.06978949   221.06107654
 H      1   2   3     1.089678851772   108.86613349   104.78208850
 H      2   1   3     1.125433249909   109.43930286   244.59726118
 H      2   1   3     1.088944443027   111.24709159   126.34805290
 H      3   2   1     1.102995920210   118.21228841   238.29698971
 H      3   2   1     1.105667219375   114.95710695   117.21813975
 H      4   3   2     1.078424777163   112.04158463   262.38316918
 H      4   3   2     1.112924076476   109.39790874   139.75441085
 H      5   1   2     1.057355191031   114.26142931   149.30315590
 H      5   1   2     1.100454451579   111.23615389   267.84124269
 C      9   2   1     3.171545364645   114.51094300    98.50452803
 C     16   9   2     1.535317556729    65.80838794   227.69169234
 C     17  16   9     1.516377261766   106.34036414   297.48320859
 C     18  17  16     1.570127383367   107.59459419   349.31347279
 C     16   9   2     1.503628943589    85.92239189   113.35903347
 H     16   9   2     1.112699420329    61.94581847     3.53546793
 H     16   9   2     1.058347768930   160.96722047   280.78476583
 H     17  16   9     1.081203033662   105.30620417   177.69126051
 H     17  16   9     1.083928041892   110.97099663    60.85360381
 H     18  17  16     1.092611550369   111.09085271   234.07696920
 H     18  17  16     1.086692228738   107.78409541   112.03796329
 H     19  18  17     1.105260150372   110.11452872   245.35407200
 H     19  18  17     1.113687568396   109.63196274   127.85763360
 H     20  16   9     1.118749301676   114.36568592   180.35380264
 H     20  16   9     0.960728889958   110.80083445   294.53188127
 C     25  18  17     5.417831669589   151.99621225     2.60621805
 C     31  25  18     1.517827394666    79.15885016   258.96363099
 C     32  31  25     1.512911101156   106.79179873    63.48086801
 C     33  32  31     1.571400649103   106.46443434   351.58120699
 C     31  25  18     1.480844353739    50.93211087    23.21457343
 H     31  25  18     1.129291813483   160.57939001    31.96305850
 H     31  25  18     1.064377752492    77.10610016   139.43066074
 H     32  31  25     1.135121138910   101.07968239   300.59147035
 H     32  31  25     1.097406032424   114.33592276   193.57580577
 H     33  32  31     1.145512985522   112.13144076   237.95714131
 H     33  32  31     1.067005154627   113.77530386   124.08979404
 H     34  33  32     1.076893680917   115.93878491   225.17811835
 H     34  33  32     1.068363234111   103.16279116   119.02345188
 H     35  31  25     1.052615789355   101.29876150    39.42357243
 H     35  31  25     1.087887861868   115.01825324   148.30414352
 C     24  17  16     3.831057295317   113.11477076    68.53806706
 C     46  24  17     1.532775260761    86.95920286   345.02991802
 C     47  46  24     1.546706177656   108.77415684   117.93306659
 C     48  47  46     1.565407295243   102.74858851   338.35480237
 C     46  24  17     1.499166435056   107.15648507    91.62605972
 H     46  24  17     1.124855546281   137.88294104   229.01431244
 H     46  24  17     1.083743512091    30.02032313   205.88683530
 H     47  46  24     1.093023330035   118.44505550     2.57909622
 H     47  46  24     1.055130323704   111.77310625   232.72635287
 H     48  47  46     1.133490185224   101.99646368   227.15426374
 H     48  47  46     1.104536101719   115.80202343   108.37139186
 H     49  48  47     1.062873463776   107.77378123   267.35137325
 H     49  48  47     1.075639344762   114.78578852   144.06885703
 H     50  46  24     1.148651383145   109.68287323    29.38744178
 H     50  46  24     1.112160060423   107.07277558   140.59350937
 C     40  33  32     2.613350340081   129.01107450     3.04457598
 C     61  40  33     1.553093686807   126.43235673     9.71460259
 C     62  61  40     1.503196593929   105.15656203   166.12310172
 C     63  62  61     1.557530096017   106.34799996    19.98593948
 C     61  40  33     1.506054447887   122.78820469   175.45767689
 H     61  40  33     1.081110540139    63.30613383   272.02685041
 H     61  40  33     1.062214667570    47.87394160    97.37049239
 H     62  61  40     1.118257573191   115.71606556    38.10636906
 H     62  61  40     1.109819805194   112.25864668   273.44148560
 H     63  62  61     1.059952829139   104.79976970   257.53614465
 H     63  62  61     1.101862060332   118.18849763   142.00050851
 H     64  63  62     1.090045870594   108.88786274   215.58041726
 H     64  63  62     1.080647953776   114.16423100    94.72028299
 H     65  61  40     1.088714838697   115.55446613   294.02737033
 H     65  61  40     1.107248842853   111.80427498    52.88565712
 C     29  20  16     5.519066950128   122.47875870   144.22602435
 C     76  29  20     1.552610704588    65.16441210   132.72093279
 C     77  76  29     1.490167775789   103.38768818    11.86064540
 C     78  77  76     1.540584304736   111.88442918   341.28936104
 C     79  78  77     1.501832214330   102.28762608    22.73101612
 H     76  29  20     1.097770467812   122.89083173   234.39661314
 H     76  29  20     1.131591799193   129.03643850    27.71623700
 H     77  76  29     1.091100362020   112.72398926   248.82696024
 H     77  76  29     1.059716943339   113.59219389   123.52088178
 H     78  77  76     1.110405331399   105.47855859   223.71016175
 H     78  77  76     1.090596167241   102.48008756   112.72741747
 H     79  78  77     1.116512427159   117.30320040   260.50811155
 H     79  78  77     1.046422476823   108.63019165   144.10937460
 H     80  79  78     1.133931214845   106.78545920   222.05714877
 H     80  79  78     1.106752004742   112.32924025   106.43608098

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.843519836186     0.00000000     0.00000000
 C      2   1   0     2.791298857919   108.78438106     0.00000000
 C      3   2   1     2.898250984055   107.05188638   356.97920594
 C      1   2   3     2.902867849736   106.25483627   343.74185222
 H      1   2   3     2.050766463317   114.06978949   221.06107654
 H      1   2   3     2.059194603776   108.86613349   104.78208850
 H      2   1   3     2.126760624336   109.43930286   244.59726118
 H      2   1   3     2.057806772377   111.24709159   126.34805290
 H      3   2   1     2.084360216029   118.21228841   238.29698971
 H      3   2   1     2.089408239873   114.95710695   117.21813975
 H      4   3   2     2.037927484874   112.04158463   262.38316918
 H      4   3   2     2.103121712387   109.39790874   139.75441085
 H      5   1   2     1.998111737328   114.26142931   149.30315590
 H      5   1   2     2.079557536339   111.23615389   267.84124269
 C      9   2   1     5.993352160486   114.51094300    98.50452803
 C     16   9   2     2.901329710819    65.80838794   227.69169234
 C     17  16   9     2.865537740443   106.34036414   297.48320859
 C     18  17  16     2.967110749935   107.59459419   349.31347279
 C     16   9   2     2.841446910421    85.92239189   113.35903347
 H     16   9   2     2.102697173794    61.94581847     3.53546793
 H     16   9   2     1.999987437725   160.96722047   280.78476583
 H     17  16   9     2.043177628786   105.30620417   177.69126051
 H     17  16   9     2.048327148054   110.97099663    60.85360381
 H     18  17  16     2.064736600957   111.09085271   234.07696920
 H     18  17  16     2.053550704176   107.78409541   112.03796329
 H     19  18  17     2.088638990939   110.11452872   245.35407200
 H     19  18  17     2.104564503021   109.63196274   127.85763360
 H     20  16   9     2.114129792683   114.36568592   180.35380264
 H     20  16   9     1.815514490967   110.80083445   294.53188127
 C     25  18  17    10.238218095208   151.99621225     2.60621805
 C     31  25  18     2.868278094483    79.15885016   258.96363099
 C     32  31  25     2.858987646153   106.79179873    63.48086801
 C     33  32  31     2.969516873470   106.46443434   351.58120699
 C     31  25  18     2.798390275530    50.93211087    23.21457343
 H     31  25  18     2.134052252762   160.57939001    31.96305850
 H     31  25  18     2.011382455249    77.10610016   139.43066074
 H     32  31  25     2.145068081364   101.07968239   300.59147035
 H     32  31  25     2.073796858994   114.33592276   193.57580577
 H     33  32  31     2.164705825487   112.13144076   237.95714131
 H     33  32  31     2.016347525727   113.77530386   124.08979404
 H     34  33  32     2.035034132284   115.93878491   225.17811835
 H     34  33  32     2.018913924020   103.16279116   119.02345188
 H     35  31  25     1.989155566123   101.29876150    39.42357243
 H     35  31  25     2.055810123348   115.01825324   148.30414352
 C     24  17  16     7.239649091510   113.11477076    68.53806706
 C     46  24  17     2.896525467687    86.95920286   345.02991802
 C     47  46  24     2.922851085414   108.77415684   117.93306659
 C     48  47  46     2.958191076052   102.74858851   338.35480237
 C     46  24  17     2.833013991424   107.15648507    91.62605972
 H     46  24  17     2.125668922694   137.88294104   229.01431244
 H     46  24  17     2.047978437267    30.02032313   205.88683530
 H     47  46  24     2.065514751752   118.44505550     2.57909622
 H     47  46  24     1.993907347397   111.77310625   232.72635287
 H     48  47  46     2.141986025562   101.99646368   227.15426374
 H     48  47  46     2.087270737277   115.80202343   108.37139186
 H     49  48  47     2.008539761550   107.77378123   267.35137325
 H     49  48  47     2.032663780471   114.78578852   144.06885703
 H     50  46  24     2.170636537493   109.68287323    29.38744178
 H     50  46  24     2.101677931285   107.07277558   140.59350937
 C     40  33  32     4.938516434743   129.01107450     3.04457598
 C     61  40  33     2.934921728387   126.43235673     9.71460259
 C     62  61  40     2.840629887969   105.15656203   166.12310172
 C     63  62  61     2.943305326813   106.34799996    19.98593948
 C     61  40  33     2.846030449280   122.78820469   175.45767689
 H     61  40  33     2.043002841359    63.30613383   272.02685041
 H     61  40  33     2.007294817141    47.87394160    97.37049239
 H     62  61  40     2.113200560515   115.71606556    38.10636906
 H     62  61  40     2.097255489818   112.25864668   273.44148560
 H     63  62  61     2.003020561948   104.79976970   257.53614465
 H     63  62  61     2.082217531386   118.18849763   142.00050851
 H     64  63  62     2.059888168835   108.88786274   215.58041726
 H     64  63  62     2.042128679819   114.16423100    94.72028299
 H     65  61  40     2.057372883074   115.55446613   294.02737033
 H     65  61  40     2.092397075094   111.80427498    52.88565712
 C     29  20  16    10.429525050519   122.47875870   144.22602435
 C     76  29  20     2.934009024265    65.16441210   132.72093279
 C     77  76  29     2.816008989836   103.38768818    11.86064540
 C     78  77  76     2.911282422169   111.88442918   341.28936104
 C     79  78  77     2.838051584185   102.28762608    22.73101612
 H     76  29  20     2.074485542071   122.89083173   234.39661314
 H     76  29  20     2.138398595865   129.03643850    27.71623700
 H     77  76  29     2.061880868840   112.72398926   248.82696024
 H     77  76  29     2.002574802387   113.59219389   123.52088178
 H     78  77  76     2.098361973991   105.47855859   223.71016175
 H     78  77  76     2.060928078789   102.48008756   112.72741747
 H     79  78  77     2.109902712450   117.30320040   260.50811155
 H     79  78  77     1.977451901575   108.63019165   144.10937460
 H     80  79  78     2.142819450762   106.78545920   222.05714877
 H     80  79  78     2.091458187130   112.32924025   106.43608098

---------------------
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             ...     77265
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    140336
          la=0 lb=0:  27173 shell pairs
          la=1 lb=0:  24529 shell pairs
          la=1 lb=1:   5588 shell pairs
          la=2 lb=0:   8830 shell pairs
          la=2 lb=1:   3914 shell pairs
          la=2 lb=2:    703 shell pairs
          la=3 lb=0:   4038 shell pairs
          la=3 lb=1:   1757 shell pairs
          la=3 lb=2:    598 shell pairs
          la=3 lb=3:    135 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2878.206057485901 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.0 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2878.2060574859 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.327e-05
Time for diagonalization                   ...    0.259 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.236 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.893 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    46870
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95508
Total number of batches                      ...     1538
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1061
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                  ...   205951
Total number of batches                      ...     3264
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2288
UseSFitting                                  ... on

Time for X-Grid setup             =    4.467 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3401847071   0.000000000000 0.03475437  0.00043280  0.2363006 0.7000
  1  -1170.0085142972  -0.668329590096 0.02790952  0.00034607  0.1623396 0.7000
                               ***Turning on DIIS***
  2  -1170.4007762066  -0.392261909358 0.02041536  0.00022961  0.1205766 0.7000
  3  -1174.8379772615  -4.437201054902 0.05093978  0.00049602  0.0890595 0.0000
  4  -1170.9612165302   3.876760731337 0.00604336  0.00009399  0.0084672 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  -1171.23392627  -0.2727097432  0.001021  0.001021  0.002469  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20131421   0.0326120598  0.000426  0.000517  0.002906  0.000037
  7  -1171.20144765  -0.0001334401  0.000143  0.000307  0.001163  0.000015
  8  -1171.20146792  -0.0000202655  0.000054  0.000044  0.000300  0.000004
  9  -1171.20146914  -0.0000012169  0.000013  0.000014  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.769900627 Eh
New exchange energy                            =   -177.769822614 Eh
Exchange energy change after final integration =      0.000078014 Eh
Total energy after final integration           =  -1171.201391163 Eh
Final COS-X integration done in                =    39.787 sec

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

Total Energy       :        -1171.20139116 Eh          -31870.01009 eV

Components:
Nuclear Repulsion  :         2878.20605749 Eh           78319.96853 eV
Electronic Energy  :        -4049.40744865 Eh         -110189.97863 eV
One Electron Energy:        -7308.98779978 Eh         -198887.66929 eV
Two Electron Energy:         3259.58035113 Eh           88697.69066 eV
Max COSX asymmetry :            0.00000491 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2342.75687643 Eh          -63749.65558 eV
Kinetic Energy     :         1171.55548527 Eh           31879.64548 eV
Virial Ratio       :            1.99969776


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

  Last Energy change         ...   -4.0658e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0117e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7493e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.4731e-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     -11.214547      -305.1634 
   1   2.0000     -11.214179      -305.1533 
   2   2.0000     -11.212527      -305.1084 
   3   2.0000     -11.212455      -305.1064 
   4   2.0000     -11.210989      -305.0665 
   5   2.0000     -11.210418      -305.0510 
   6   2.0000     -11.209551      -305.0274 
   7   2.0000     -11.209414      -305.0237 
   8   2.0000     -11.209115      -305.0155 
   9   2.0000     -11.209059      -305.0140 
  10   2.0000     -11.207942      -304.9836 
  11   2.0000     -11.207819      -304.9803 
  12   2.0000     -11.207384      -304.9684 
  13   2.0000     -11.206960      -304.9569 
  14   2.0000     -11.206847      -304.9538 
  15   2.0000     -11.206519      -304.9449 
  16   2.0000     -11.206498      -304.9443 
  17   2.0000     -11.206303      -304.9390 
  18   2.0000     -11.206093      -304.9333 
  19   2.0000     -11.205167      -304.9081 
  20   2.0000     -11.204615      -304.8931 
  21   2.0000     -11.204021      -304.8769 
  22   2.0000     -11.203163      -304.8536 
  23   2.0000     -11.202680      -304.8404 
  24   2.0000     -11.201206      -304.8003 
  25   2.0000     -11.200752      -304.7880 
  26   2.0000     -11.200311      -304.7760 
  27   2.0000     -11.200240      -304.7740 
  28   2.0000     -11.198860      -304.7365 
  29   2.0000     -11.190262      -304.5025 
  30   2.0000      -1.122406       -30.5422 
  31   2.0000      -1.118753       -30.4428 
  32   2.0000      -1.118695       -30.4412 
  33   2.0000      -1.114072       -30.3154 
  34   2.0000      -1.113510       -30.3001 
  35   2.0000      -1.112119       -30.2623 
  36   2.0000      -0.975745       -26.5514 
  37   2.0000      -0.974373       -26.5141 
  38   2.0000      -0.971112       -26.4253 
  39   2.0000      -0.968291       -26.3485 
  40   2.0000      -0.965507       -26.2728 
  41   2.0000      -0.963479       -26.2176 
  42   2.0000      -0.962696       -26.1963 
  43   2.0000      -0.958610       -26.0851 
  44   2.0000      -0.957905       -26.0659 
  45   2.0000      -0.956366       -26.0241 
  46   2.0000      -0.954283       -25.9673 
  47   2.0000      -0.951067       -25.8799 
  48   2.0000      -0.784447       -21.3459 
  49   2.0000      -0.779958       -21.2237 
  50   2.0000      -0.778894       -21.1948 
  51   2.0000      -0.773252       -21.0413 
  52   2.0000      -0.768985       -20.9252 
  53   2.0000      -0.767967       -20.8974 
  54   2.0000      -0.766966       -20.8702 
  55   2.0000      -0.765860       -20.8401 
  56   2.0000      -0.762903       -20.7597 
  57   2.0000      -0.762383       -20.7455 
  58   2.0000      -0.760498       -20.6942 
  59   2.0000      -0.757539       -20.6137 
  60   2.0000      -0.668659       -18.1951 
  61   2.0000      -0.659880       -17.9562 
  62   2.0000      -0.658032       -17.9060 
  63   2.0000      -0.657398       -17.8887 
  64   2.0000      -0.654814       -17.8184 
  65   2.0000      -0.654506       -17.8100 
  66   2.0000      -0.648458       -17.6455 
  67   2.0000      -0.646312       -17.5870 
  68   2.0000      -0.643864       -17.5204 
  69   2.0000      -0.639072       -17.3900 
  70   2.0000      -0.637187       -17.3387 
  71   2.0000      -0.634334       -17.2611 
  72   2.0000      -0.587177       -15.9779 
  73   2.0000      -0.583762       -15.8850 
  74   2.0000      -0.578514       -15.7422 
  75   2.0000      -0.578237       -15.7346 
  76   2.0000      -0.574922       -15.6444 
  77   2.0000      -0.573355       -15.6018 
  78   2.0000      -0.570481       -15.5236 
  79   2.0000      -0.569664       -15.5014 
  80   2.0000      -0.565823       -15.3968 
  81   2.0000      -0.565507       -15.3882 
  82   2.0000      -0.558919       -15.2089 
  83   2.0000      -0.548556       -14.9270 
  84   2.0000      -0.497361       -13.5339 
  85   2.0000      -0.496871       -13.5206 
  86   2.0000      -0.490239       -13.3401 
  87   2.0000      -0.487487       -13.2652 
  88   2.0000      -0.483115       -13.1462 
  89   2.0000      -0.482402       -13.1268 
  90   2.0000      -0.481673       -13.1070 
  91   2.0000      -0.479429       -13.0459 
  92   2.0000      -0.478717       -13.0265 
  93   2.0000      -0.477715       -12.9993 
  94   2.0000      -0.475568       -12.9409 
  95   2.0000      -0.474593       -12.9143 
  96   2.0000      -0.471207       -12.8222 
  97   2.0000      -0.469617       -12.7789 
  98   2.0000      -0.468884       -12.7590 
  99   2.0000      -0.466921       -12.7056 
 100   2.0000      -0.466149       -12.6846 
 101   2.0000      -0.463144       -12.6028 
 102   2.0000      -0.461541       -12.5592 
 103   2.0000      -0.460017       -12.5177 
 104   2.0000      -0.457436       -12.4475 
 105   2.0000      -0.456963       -12.4346 
 106   2.0000      -0.454276       -12.3615 
 107   2.0000      -0.451936       -12.2978 
 108   2.0000      -0.449544       -12.2327 
 109   2.0000      -0.448262       -12.1978 
 110   2.0000      -0.443709       -12.0739 
 111   2.0000      -0.443618       -12.0714 
 112   2.0000      -0.442342       -12.0368 
 113   2.0000      -0.438673       -11.9369 
 114   2.0000      -0.432953       -11.7812 
 115   2.0000      -0.432643       -11.7728 
 116   2.0000      -0.430907       -11.7256 
 117   2.0000      -0.429301       -11.6819 
 118   2.0000      -0.425300       -11.5730 
 119   2.0000      -0.411008       -11.1841 
 120   0.0000       0.102301         2.7838 
 121   0.0000       0.119445         3.2503 
 122   0.0000       0.121160         3.2969 
 123   0.0000       0.125051         3.4028 
 124   0.0000       0.140343         3.8189 
 125   0.0000       0.145904         3.9702 
 126   0.0000       0.146695         3.9918 
 127   0.0000       0.151011         4.1092 
 128   0.0000       0.151873         4.1327 
 129   0.0000       0.155434         4.2296 
 130   0.0000       0.160579         4.3696 
 131   0.0000       0.163019         4.4360 
 132   0.0000       0.165524         4.5041 
 133   0.0000       0.166158         4.5214 
 134   0.0000       0.171253         4.6600 
 135   0.0000       0.172480         4.6934 
 136   0.0000       0.177201         4.8219 
 137   0.0000       0.183276         4.9872 
 138   0.0000       0.184673         5.0252 
 139   0.0000       0.188799         5.1375 
 140   0.0000       0.189544         5.1578 
 141   0.0000       0.192818         5.2468 
 142   0.0000       0.193399         5.2627 
 143   0.0000       0.194642         5.2965 
 144   0.0000       0.196596         5.3496 
 145   0.0000       0.202019         5.4972 
 146   0.0000       0.204645         5.5687 
 147   0.0000       0.206765         5.6264 
 148   0.0000       0.207225         5.6389 
 149   0.0000       0.208991         5.6869 
 150   0.0000       0.211540         5.7563 
 151   0.0000       0.211713         5.7610 
 152   0.0000       0.216732         5.8976 
 153   0.0000       0.217893         5.9292 
 154   0.0000       0.220794         6.0081 
 155   0.0000       0.224410         6.1065 
 156   0.0000       0.232176         6.3178 
 157   0.0000       0.233474         6.3531 
 158   0.0000       0.234605         6.3839 
 159   0.0000       0.238608         6.4929 
 160   0.0000       0.240399         6.5416 
 161   0.0000       0.248583         6.7643 
 162   0.0000       0.250591         6.8189 
 163   0.0000       0.255314         6.9475 
 164   0.0000       0.258216         7.0264 
 165   0.0000       0.260497         7.0885 
 166   0.0000       0.262650         7.1471 
 167   0.0000       0.266187         7.2433 
 168   0.0000       0.268034         7.2936 
 169   0.0000       0.272266         7.4087 
 170   0.0000       0.276207         7.5160 
 171   0.0000       0.277031         7.5384 
 172   0.0000       0.278523         7.5790 
 173   0.0000       0.280022         7.6198 
 174   0.0000       0.280957         7.6452 
 175   0.0000       0.286581         7.7983 
 176   0.0000       0.289857         7.8874 
 177   0.0000       0.291158         7.9228 
 178   0.0000       0.292813         7.9678 
 179   0.0000       0.293739         7.9931 
 180   0.0000       0.296773         8.0756 
 181   0.0000       0.299973         8.1627 
 182   0.0000       0.303388         8.2556 
 183   0.0000       0.305241         8.3060 
 184   0.0000       0.306552         8.3417 
 185   0.0000       0.309388         8.4189 
 186   0.0000       0.310195         8.4408 
 187   0.0000       0.313056         8.5187 
 188   0.0000       0.314234         8.5507 
 189   0.0000       0.315325         8.5804 
 190   0.0000       0.317627         8.6431 
 191   0.0000       0.321518         8.7490 
 192   0.0000       0.322968         8.7884 
 193   0.0000       0.325045         8.8449 
 194   0.0000       0.328714         8.9448 
 195   0.0000       0.331655         9.0248 
 196   0.0000       0.333758         9.0820 
 197   0.0000       0.337271         9.1776 
 198   0.0000       0.344657         9.3786 
 199   0.0000       0.345478         9.4009 
 200   0.0000       0.348751         9.4900 
 201   0.0000       0.349784         9.5181 
 202   0.0000       0.352559         9.5936 
 203   0.0000       0.353894         9.6299 
 204   0.0000       0.356624         9.7042 
 205   0.0000       0.356862         9.7107 
 206   0.0000       0.359704         9.7880 
 207   0.0000       0.361672         9.8416 
 208   0.0000       0.365505         9.9459 
 209   0.0000       0.370573        10.0838 
 210   0.0000       0.370627        10.0853 
 211   0.0000       0.373648        10.1675 
 212   0.0000       0.376365        10.2414 
 213   0.0000       0.378591        10.3020 
 214   0.0000       0.383944        10.4476 
 215   0.0000       0.385817        10.4986 
 216   0.0000       0.392574        10.6825 
 217   0.0000       0.397899        10.8274 
 218   0.0000       0.399893        10.8816 
 219   0.0000       0.400968        10.9109 
 220   0.0000       0.404208        10.9990 
 221   0.0000       0.413764        11.2591 
 222   0.0000       0.415807        11.3147 
 223   0.0000       0.416927        11.3452 
 224   0.0000       0.419547        11.4165 
 225   0.0000       0.423037        11.5114 
 226   0.0000       0.426039        11.5931 
 227   0.0000       0.426932        11.6174 
 228   0.0000       0.429016        11.6741 
 229   0.0000       0.433288        11.7904 
 230   0.0000       0.440813        11.9951 
 231   0.0000       0.442334        12.0365 
 232   0.0000       0.445034        12.1100 
 233   0.0000       0.454076        12.3560 
 234   0.0000       0.456328        12.4173 
 235   0.0000       0.459861        12.5135 
 236   0.0000       0.468372        12.7450 
 237   0.0000       0.469220        12.7681 
 238   0.0000       0.474086        12.9005 
 239   0.0000       0.476612        12.9693 
 240   0.0000       0.481500        13.1023 
 241   0.0000       0.487708        13.2712 
 242   0.0000       0.490239        13.3401 
 243   0.0000       0.492178        13.3928 
 244   0.0000       0.498767        13.5721 
 245   0.0000       0.504950        13.7404 
 246   0.0000       0.509323        13.8594 
 247   0.0000       0.511455        13.9174 
 248   0.0000       0.514095        13.9892 
 249   0.0000       0.519903        14.1473 
 250   0.0000       0.523053        14.2330 
 251   0.0000       0.525047        14.2872 
 252   0.0000       0.531659        14.4672 
 253   0.0000       0.533297        14.5118 
 254   0.0000       0.536039        14.5864 
 255   0.0000       0.540420        14.7056 
 256   0.0000       0.542034        14.7495 
 257   0.0000       0.545965        14.8564 
 258   0.0000       0.547390        14.8952 
 259   0.0000       0.549894        14.9634 
 260   0.0000       0.554532        15.0896 
 261   0.0000       0.557944        15.1824 
 262   0.0000       0.559864        15.2347 
 263   0.0000       0.564206        15.3528 
 264   0.0000       0.565966        15.4007 
 265   0.0000       0.567113        15.4319 
 266   0.0000       0.568090        15.4585 
 267   0.0000       0.568934        15.4815 
 268   0.0000       0.572303        15.5732 
 269   0.0000       0.574343        15.6287 
 270   0.0000       0.576903        15.6983 
 271   0.0000       0.579358        15.7651 
 272   0.0000       0.581741        15.8300 
 273   0.0000       0.582999        15.8642 
 274   0.0000       0.584143        15.8953 
 275   0.0000       0.585972        15.9451 
 276   0.0000       0.588715        16.0197 
 277   0.0000       0.590895        16.0791 
 278   0.0000       0.591774        16.1030 
 279   0.0000       0.593008        16.1366 
 280   0.0000       0.594688        16.1823 
 281   0.0000       0.595984        16.2175 
 282   0.0000       0.597382        16.2556 
 283   0.0000       0.598964        16.2986 
 284   0.0000       0.603054        16.4099 
 285   0.0000       0.604568        16.4511 
 286   0.0000       0.605112        16.4659 
 287   0.0000       0.605945        16.4886 
 288   0.0000       0.608122        16.5478 
 289   0.0000       0.609842        16.5946 
 290   0.0000       0.611177        16.6310 
 291   0.0000       0.612539        16.6680 
 292   0.0000       0.614411        16.7190 
 293   0.0000       0.616309        16.7706 
 294   0.0000       0.617634        16.8067 
 295   0.0000       0.618720        16.8362 
 296   0.0000       0.620895        16.8954 
 297   0.0000       0.622754        16.9460 
 298   0.0000       0.623539        16.9674 
 299   0.0000       0.627102        17.0643 
 300   0.0000       0.628055        17.0902 
 301   0.0000       0.629842        17.1389 
 302   0.0000       0.633351        17.2343 
 303   0.0000       0.633827        17.2473 
 304   0.0000       0.636421        17.3179 
 305   0.0000       0.638095        17.3634 
 306   0.0000       0.639777        17.4092 
 307   0.0000       0.641294        17.4505 
 308   0.0000       0.642920        17.4947 
 309   0.0000       0.645699        17.5704 
 310   0.0000       0.648893        17.6573 
 311   0.0000       0.649928        17.6854 
 312   0.0000       0.653881        17.7930 
 313   0.0000       0.657311        17.8863 
 314   0.0000       0.658231        17.9114 
 315   0.0000       0.665586        18.1115 
 316   0.0000       0.668859        18.2006 
 317   0.0000       0.671285        18.2666 
 318   0.0000       0.671947        18.2846 
 319   0.0000       0.680144        18.5077 
 320   0.0000       0.681438        18.5429 
 321   0.0000       0.684361        18.6224 
 322   0.0000       0.685137        18.6435 
 323   0.0000       0.689249        18.7554 
 324   0.0000       0.692234        18.8367 
 325   0.0000       0.695010        18.9122 
 326   0.0000       0.698352        19.0031 
 327   0.0000       0.703171        19.1343 
 328   0.0000       0.707301        19.2466 
 329   0.0000       0.707773        19.2595 
 330   0.0000       0.712403        19.3855 
 331   0.0000       0.714119        19.4322 
 332   0.0000       0.717009        19.5108 
 333   0.0000       0.717907        19.5352 
 334   0.0000       0.721908        19.6441 
 335   0.0000       0.722272        19.6540 
 336   0.0000       0.723014        19.6742 
 337   0.0000       0.724670        19.7193 
 338   0.0000       0.726627        19.7725 
 339   0.0000       0.729300        19.8453 
 340   0.0000       0.733873        19.9697 
 341   0.0000       0.734902        19.9977 
 342   0.0000       0.736362        20.0374 
 343   0.0000       0.741015        20.1640 
 344   0.0000       0.743265        20.2253 
 345   0.0000       0.747593        20.3430 
 346   0.0000       0.750704        20.4277 
 347   0.0000       0.755083        20.5468 
 348   0.0000       0.759621        20.6703 
 349   0.0000       0.764749        20.8099 
 350   0.0000       0.767408        20.8822 
 351   0.0000       0.770336        20.9619 
 352   0.0000       0.771427        20.9916 
 353   0.0000       0.777815        21.1654 
 354   0.0000       0.782309        21.2877 
 355   0.0000       0.783979        21.3331 
 356   0.0000       0.793356        21.5883 
 357   0.0000       0.796562        21.6755 
 358   0.0000       0.799153        21.7461 
 359   0.0000       0.804059        21.8796 
 360   0.0000       0.809472        22.0269 
 361   0.0000       0.816368        22.2145 
 362   0.0000       0.824704        22.4413 
 363   0.0000       0.825344        22.4588 
 364   0.0000       0.832448        22.6521 
 365   0.0000       0.841459        22.8973 
 366   0.0000       0.846796        23.0425 
 367   0.0000       0.850306        23.1380 
 368   0.0000       0.854787        23.2599 
 369   0.0000       0.857154        23.3244 
 370   0.0000       0.862804        23.4781 
 371   0.0000       0.864143        23.5145 
 372   0.0000       0.868005        23.6196 
 373   0.0000       0.869723        23.6664 
 374   0.0000       0.875004        23.8101 
 375   0.0000       0.880854        23.9693 
 376   0.0000       0.888348        24.1732 
 377   0.0000       0.893044        24.3010 
 378   0.0000       0.897466        24.4213 
 379   0.0000       0.899452        24.4753 
 380   0.0000       0.901108        24.5204 
 381   0.0000       0.904321        24.6078 
 382   0.0000       0.910702        24.7815 
 383   0.0000       0.917343        24.9622 
 384   0.0000       0.922136        25.0926 
 385   0.0000       0.931101        25.3366 
 386   0.0000       0.934345        25.4248 
 387   0.0000       0.939626        25.5685 
 388   0.0000       0.942483        25.6463 
 389   0.0000       0.947079        25.7713 
 390   0.0000       0.949529        25.8380 
 391   0.0000       0.974411        26.5151 
 392   0.0000       0.975546        26.5460 
 393   0.0000       0.991487        26.9797 
 394   0.0000       1.002489        27.2791 
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 1055   0.0000       4.016896       109.3053 
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 1057   0.0000       4.029768       109.6556 
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 1064   0.0000       4.062468       110.5454 
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 1066   0.0000       4.089521       111.2815 
 1067   0.0000       4.097126       111.4885 
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 1069   0.0000       4.108040       111.7854 
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 1075   0.0000       4.157112       113.1208 
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 1077   0.0000       4.164844       113.3312 
 1078   0.0000       4.171661       113.5167 
 1079   0.0000       4.178813       113.7113 
 1080   0.0000       4.181065       113.7726 
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 1083   0.0000       4.199308       114.2690 
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 1091   0.0000       4.230276       115.1117 
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 1106   0.0000       4.291263       116.7712 
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 1125   0.0000       4.383698       119.2865 
 1126   0.0000       4.397706       119.6677 
 1127   0.0000       4.403133       119.8154 
 1128   0.0000       4.408213       119.9536 
 1129   0.0000       4.411398       120.0402 
 1130   0.0000       4.412919       120.0816 
 1131   0.0000       4.419003       120.2472 
 1132   0.0000       4.419955       120.2731 
 1133   0.0000       4.445410       120.9658 
 1134   0.0000       4.456926       121.2791 
 1135   0.0000       4.467680       121.5718 
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 1137   0.0000       4.479600       121.8961 
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 1149   0.0000       4.554626       123.9377 
 1150   0.0000       4.559321       124.0654 
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 1158   0.0000       4.601642       125.2170 
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 1160   0.0000       4.612918       125.5239 
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 1187   0.0000       4.798755       130.5808 
 1188   0.0000       4.803942       130.7219 
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 1197   0.0000       4.865714       132.4028 
 1198   0.0000       4.870665       132.5375 
 1199   0.0000       4.881601       132.8351 
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 1203   0.0000       4.926458       134.0557 
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 1205   0.0000       4.959444       134.9533 
 1206   0.0000       4.982790       135.5886 
 1207   0.0000       4.989443       135.7696 
 1208   0.0000       4.995071       135.9228 
 1209   0.0000       5.035176       137.0141 
 1210   0.0000       5.041573       137.1882 
 1211   0.0000       5.068278       137.9148 
 1212   0.0000       5.075040       138.0989 
 1213   0.0000       5.093094       138.5901 
 1214   0.0000       5.095896       138.6664 
 1215   0.0000       5.101947       138.8310 
 1216   0.0000       5.107358       138.9783 
 1217   0.0000       5.115130       139.1898 
 1218   0.0000       5.119802       139.3169 
 1219   0.0000       5.123975       139.4305 
 1220   0.0000       5.155868       140.2983 
 1221   0.0000       5.181725       141.0019 
 1222   0.0000       5.200799       141.5209 
 1223   0.0000       5.206314       141.6710 
 1224   0.0000       5.216122       141.9379 
 1225   0.0000       5.225127       142.1829 
 1226   0.0000       5.245509       142.7375 
 1227   0.0000       5.252396       142.9250 
 1228   0.0000       5.253292       142.9493 
 1229   0.0000       5.259349       143.1142 
 1230   0.0000       5.275999       143.5672 
 1231   0.0000       5.280830       143.6987 
 1232   0.0000       5.283021       143.7583 
 1233   0.0000       5.283995       143.7848 
 1234   0.0000       5.287900       143.8911 
 1235   0.0000       5.294276       144.0646 
 1236   0.0000       5.296777       144.1326 
 1237   0.0000       5.298882       144.1899 
 1238   0.0000       5.305503       144.3701 
 1239   0.0000       5.307058       144.4124 
 1240   0.0000       5.311297       144.5277 
 1241   0.0000       5.320014       144.7650 
 1242   0.0000       5.320773       144.7856 
 1243   0.0000       5.331317       145.0725 
 1244   0.0000       5.336352       145.2095 
 1245   0.0000       5.347413       145.5105 
 1246   0.0000       5.368237       146.0772 
 1247   0.0000       5.379200       146.3755 
 1248   0.0000       5.387241       146.5943 
 1249   0.0000       5.393944       146.7767 
 1250   0.0000       5.407542       147.1467 
 1251   0.0000       5.411438       147.2527 
 1252   0.0000       5.423507       147.5811 
 1253   0.0000       5.425168       147.6263 
 1254   0.0000       5.430682       147.7764 
 1255   0.0000       5.432376       147.8225 
 1256   0.0000       5.441823       148.0795 
 1257   0.0000       5.455450       148.4503 
 1258   0.0000       5.462447       148.6407 
 1259   0.0000       5.475554       148.9974 
 1260   0.0000      23.289566       633.7413 
 1261   0.0000      23.293747       633.8551 
 1262   0.0000      23.351785       635.4344 
 1263   0.0000      23.367574       635.8640 
 1264   0.0000      23.401807       636.7956 
 1265   0.0000      23.410680       637.0370 
 1266   0.0000      23.532352       640.3479 
 1267   0.0000      23.593255       642.0051 
 1268   0.0000      23.605180       642.3296 
 1269   0.0000      23.605881       642.3487 
 1270   0.0000      23.624901       642.8662 
 1271   0.0000      23.633326       643.0955 
 1272   0.0000      23.633968       643.1130 
 1273   0.0000      23.640034       643.2780 
 1274   0.0000      23.642361       643.3414 
 1275   0.0000      23.658550       643.7819 
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 1280   0.0000      23.717770       645.3933 
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 1282   0.0000      23.732902       645.8051 
 1283   0.0000      23.737481       645.9297 
 1284   0.0000      23.748943       646.2416 
 1285   0.0000      23.774469       646.9362 
 1286   0.0000      23.783980       647.1950 
 1287   0.0000      23.785601       647.2391 
 1288   0.0000      23.804571       647.7553 
 1289   0.0000      23.865137       649.4034 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.184228
   1 C :   -0.081938
   2 C :   -0.205396
   3 C :   -0.140515
   4 C :   -0.150094
   5 H :    0.083261
   6 H :    0.085368
   7 H :    0.070868
   8 H :    0.023252
   9 H :    0.086938
  10 H :    0.083008
  11 H :    0.079010
  12 H :    0.079163
  13 H :    0.082672
  14 H :    0.077623
  15 C :   -0.102148
  16 C :   -0.178963
  17 C :   -0.131874
  18 C :   -0.188120
  19 C :   -0.188509
  20 H :    0.081943
  21 H :    0.071221
  22 H :    0.069114
  23 H :    0.079369
  24 H :    0.080589
  25 H :    0.092193
  26 H :    0.086539
  27 H :    0.085624
  28 H :    0.087739
  29 H :    0.070613
  30 C :   -0.137412
  31 C :   -0.143283
  32 C :   -0.171622
  33 C :   -0.195958
  34 C :   -0.146704
  35 H :    0.075464
  36 H :    0.071123
  37 H :    0.043555
  38 H :    0.093575
  39 H :    0.080326
  40 H :    0.101656
  41 H :    0.080286
  42 H :    0.089765
  43 H :    0.068149
  44 H :    0.088278
  45 C :   -0.152260
  46 C :   -0.103592
  47 C :   -0.198660
  48 C :   -0.125101
  49 C :   -0.197285
  50 H :    0.074304
  51 H :    0.089318
  52 H :    0.044738
  53 H :    0.077629
  54 H :    0.068840
  55 H :    0.100957
  56 H :    0.072831
  57 H :    0.082782
  58 H :    0.069289
  59 H :    0.093569
  60 C :   -0.173093
  61 C :   -0.187911
  62 C :   -0.158242
  63 C :   -0.161706
  64 C :   -0.138528
  65 H :    0.093941
  66 H :    0.078727
  67 H :    0.096432
  68 H :    0.076109
  69 H :    0.076893
  70 H :    0.084665
  71 H :    0.072750
  72 H :    0.091514
  73 H :    0.067999
  74 H :    0.081832
  75 C :   -0.195502
  76 C :   -0.120561
  77 C :   -0.176093
  78 C :   -0.188357
  79 C :   -0.127221
  80 H :    0.078722
  81 H :    0.094033
  82 H :    0.082630
  83 H :    0.073475
  84 H :    0.068433
  85 H :    0.087583
  86 H :    0.090536
  87 H :    0.077773
  88 H :    0.071859
  89 H :    0.082431
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241377
   1 C :   -0.257584
   2 C :   -0.255220
   3 C :   -0.234367
   4 C :   -0.233836
   5 H :    0.118767
   6 H :    0.124672
   7 H :    0.135060
   8 H :    0.129352
   9 H :    0.125341
  10 H :    0.124994
  11 H :    0.118406
  12 H :    0.123976
  13 H :    0.112617
  14 H :    0.121968
  15 C :   -0.239701
  16 C :   -0.246674
  17 C :   -0.244099
  18 C :   -0.224813
  19 C :   -0.244636
  20 H :    0.127738
  21 H :    0.117052
  22 H :    0.119986
  23 H :    0.119750
  24 H :    0.121715
  25 H :    0.115150
  26 H :    0.121322
  27 H :    0.121749
  28 H :    0.127490
  29 H :    0.093753
  30 C :   -0.257382
  31 C :   -0.245810
  32 C :   -0.234367
  33 C :   -0.231721
  34 C :   -0.255515
  35 H :    0.124017
  36 H :    0.121061
  37 H :    0.144493
  38 H :    0.121985
  39 H :    0.132489
  40 H :    0.113052
  41 H :    0.112953
  42 H :    0.120520
  43 H :    0.122171
  44 H :    0.123787
  45 C :   -0.249299
  46 C :   -0.243562
  47 C :   -0.233555
  48 C :   -0.238795
  49 C :   -0.261272
  50 H :    0.131635
  51 H :    0.120039
  52 H :    0.123753
  53 H :    0.117030
  54 H :    0.127021
  55 H :    0.114851
  56 H :    0.121703
  57 H :    0.119960
  58 H :    0.129380
  59 H :    0.124081
  60 C :   -0.250084
  61 C :   -0.255130
  62 C :   -0.251108
  63 C :   -0.229183
  64 C :   -0.247537
  65 H :    0.126333
  66 H :    0.121435
  67 H :    0.121271
  68 H :    0.131883
  69 H :    0.117107
  70 H :    0.120396
  71 H :    0.122229
  72 H :    0.116469
  73 H :    0.120365
  74 H :    0.122693
  75 C :   -0.240184
  76 C :   -0.244725
  77 C :   -0.252766
  78 C :   -0.245503
  79 C :   -0.257265
  80 H :    0.125867
  81 H :    0.124427
  82 H :    0.120438
  83 H :    0.120102
  84 H :    0.128557
  85 H :    0.126622
  86 H :    0.127610
  87 H :    0.114573
  88 H :    0.127875
  89 H :    0.123978

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.762417  s :     2.762417
      pz      :     1.001148  p :     3.019780
      px      :     1.008177
      py      :     1.010456
      dz2     :     0.117643  d :     0.416246
      dxz     :     0.074922
      dyz     :     0.027831
      dx2y2   :     0.116496
      dxy     :     0.079354
      f0      :     0.004887  f :     0.042934
      f+1     :     0.006263
      f-1     :     0.003432
      f+2     :     0.006357
      f-2     :     0.008366
      f+3     :     0.006665
      f-3     :     0.006964
  1 C s       :     2.754588  s :     2.754588
      pz      :     1.016480  p :     3.022020
      px      :     0.993852
      py      :     1.011688
      dz2     :     0.087385  d :     0.434048
      dxz     :     0.099445
      dyz     :     0.089643
      dx2y2   :     0.053087
      dxy     :     0.104488
      f0      :     0.008198  f :     0.046928
      f+1     :     0.009224
      f-1     :     0.004758
      f+2     :     0.007013
      f-2     :     0.006012
      f+3     :     0.006946
      f-3     :     0.004778
  2 C s       :     2.761620  s :     2.761620
      pz      :     1.008971  p :     3.018796
      px      :     1.002769
      py      :     1.007056
      dz2     :     0.105051  d :     0.429740
      dxz     :     0.111659
      dyz     :     0.051510
      dx2y2   :     0.103893
      dxy     :     0.057628
      f0      :     0.006730  f :     0.045063
      f+1     :     0.007814
      f-1     :     0.006578
      f+2     :     0.005707
      f-2     :     0.006260
      f+3     :     0.004176
      f-3     :     0.007798
  3 C s       :     2.774730  s :     2.774730
      pz      :     1.003222  p :     3.014849
      px      :     1.001681
      py      :     1.009946
      dz2     :     0.067516  d :     0.403685
      dxz     :     0.089049
      dyz     :     0.097617
      dx2y2   :     0.070566
      dxy     :     0.078936
      f0      :     0.008216  f :     0.041103
      f+1     :     0.006682
      f-1     :     0.004295
      f+2     :     0.007384
      f-2     :     0.003918
      f+3     :     0.006176
      f-3     :     0.004432
  4 C s       :     2.768725  s :     2.768725
      pz      :     1.007145  p :     3.024303
      px      :     0.997328
      py      :     1.019830
      dz2     :     0.089051  d :     0.400294
      dxz     :     0.083054
      dyz     :     0.081960
      dx2y2   :     0.049931
      dxy     :     0.096298
      f0      :     0.006786  f :     0.040514
      f+1     :     0.009172
      f-1     :     0.004051
      f+2     :     0.007051
      f-2     :     0.004261
      f+3     :     0.004917
      f-3     :     0.004276
  5 H s       :     0.822239  s :     0.822239
      pz      :     0.033555  p :     0.058994
      px      :     0.012440
      py      :     0.012999
  6 H s       :     0.816970  s :     0.816970
      pz      :     0.013628  p :     0.058358
      px      :     0.012331
      py      :     0.032400
  7 H s       :     0.812822  s :     0.812822
      pz      :     0.012660  p :     0.052118
      px      :     0.019153
      py      :     0.020306
  8 H s       :     0.810830  s :     0.810830
      pz      :     0.022502  p :     0.059818
      px      :     0.016593
      py      :     0.020724
  9 H s       :     0.818239  s :     0.818239
      pz      :     0.026698  p :     0.056420
      px      :     0.016346
      py      :     0.013376
 10 H s       :     0.819213  s :     0.819213
      pz      :     0.011267  p :     0.055793
      px      :     0.012278
      py      :     0.032248
 11 H s       :     0.821042  s :     0.821042
      pz      :     0.021901  p :     0.060552
      px      :     0.013107
      py      :     0.025544
 12 H s       :     0.821163  s :     0.821163
      pz      :     0.012954  p :     0.054862
      px      :     0.016108
      py      :     0.025800
 13 H s       :     0.823098  s :     0.823098
      pz      :     0.014682  p :     0.064285
      px      :     0.026454
      py      :     0.023149
 14 H s       :     0.821122  s :     0.821122
      pz      :     0.017599  p :     0.056910
      px      :     0.014334
      py      :     0.024977
 15 C s       :     2.760312  s :     2.760312
      pz      :     0.999926  p :     3.021309
      px      :     1.012125
      py      :     1.009258
      dz2     :     0.060922  d :     0.413699
      dxz     :     0.095337
      dyz     :     0.105789
      dx2y2   :     0.060514
      dxy     :     0.091137
      f0      :     0.005266  f :     0.044381
      f+1     :     0.007905
      f-1     :     0.007067
      f+2     :     0.005016
      f-2     :     0.006573
      f+3     :     0.006421
      f-3     :     0.006132
 16 C s       :     2.763728  s :     2.763728
      pz      :     1.011505  p :     3.029766
      px      :     1.005180
      py      :     1.013081
      dz2     :     0.099191  d :     0.409708
      dxz     :     0.049777
      dyz     :     0.076682
      dx2y2   :     0.084805
      dxy     :     0.099254
      f0      :     0.003683  f :     0.043471
      f+1     :     0.006631
      f-1     :     0.005452
      f+2     :     0.008875
      f-2     :     0.005244
      f+3     :     0.006354
      f-3     :     0.007232
 17 C s       :     2.773785  s :     2.773785
      pz      :     1.014455  p :     3.034317
      px      :     1.003011
      py      :     1.016852
      dz2     :     0.059359  d :     0.395057
      dxz     :     0.063338
      dyz     :     0.100698
      dx2y2   :     0.099935
      dxy     :     0.071727
      f0      :     0.004077  f :     0.040939
      f+1     :     0.004193
      f-1     :     0.007376
      f+2     :     0.006545
      f-2     :     0.004482
      f+3     :     0.008536
      f-3     :     0.005731
 18 C s       :     2.783370  s :     2.783370
      pz      :     1.006838  p :     3.016106
      px      :     1.005455
      py      :     1.003814
      dz2     :     0.059930  d :     0.386070
      dxz     :     0.073161
      dyz     :     0.086862
      dx2y2   :     0.067819
      dxy     :     0.098298
      f0      :     0.003866  f :     0.039267
      f+1     :     0.005702
      f-1     :     0.005696
      f+2     :     0.004171
      f-2     :     0.006528
      f+3     :     0.005331
      f-3     :     0.007974
 19 C s       :     2.743350  s :     2.743350
      pz      :     1.039974  p :     3.043380
      px      :     0.995161
      py      :     1.008244
      dz2     :     0.106790  d :     0.413282
      dxz     :     0.032103
      dyz     :     0.073766
      dx2y2   :     0.117344
      dxy     :     0.083280
      f0      :     0.006412  f :     0.044624
      f+1     :     0.003621
      f-1     :     0.005338
      f+2     :     0.006087
      f-2     :     0.007699
      f+3     :     0.008115
      f-3     :     0.007350
 20 H s       :     0.817177  s :     0.817177
      pz      :     0.022432  p :     0.055085
      px      :     0.015620
      py      :     0.017034
 21 H s       :     0.819070  s :     0.819070
      pz      :     0.022915  p :     0.063878
      px      :     0.020955
      py      :     0.020008
 22 H s       :     0.820524  s :     0.820524
      pz      :     0.029970  p :     0.059490
      px      :     0.016396
      py      :     0.013124
 23 H s       :     0.820794  s :     0.820794
      pz      :     0.012850  p :     0.059456
      px      :     0.029924
      py      :     0.016682
 24 H s       :     0.820048  s :     0.820048
      pz      :     0.026064  p :     0.058237
      px      :     0.013154
      py      :     0.019019
 25 H s       :     0.824772  s :     0.824772
      pz      :     0.016090  p :     0.060078
      px      :     0.030420
      py      :     0.013568
 26 H s       :     0.822151  s :     0.822151
      pz      :     0.015630  p :     0.056527
      px      :     0.021453
      py      :     0.019444
 27 H s       :     0.822767  s :     0.822767
      pz      :     0.025886  p :     0.055484
      px      :     0.014059
      py      :     0.015539
 28 H s       :     0.818938  s :     0.818938
      pz      :     0.012636  p :     0.053572
      px      :     0.030527
      py      :     0.010410
 29 H s       :     0.822619  s :     0.822619
      pz      :     0.039157  p :     0.083627
      px      :     0.022346
      py      :     0.022124
 30 C s       :     2.757721  s :     2.757721
      pz      :     1.001018  p :     3.007183
      px      :     0.994994
      py      :     1.011171
      dz2     :     0.094335  d :     0.445577
      dxz     :     0.094804
      dyz     :     0.061495
      dx2y2   :     0.083100
      dxy     :     0.111843
      f0      :     0.005252  f :     0.046901
      f+1     :     0.005147
      f-1     :     0.006621
      f+2     :     0.006903
      f-2     :     0.007361
      f+3     :     0.008229
      f-3     :     0.007389
 31 C s       :     2.766260  s :     2.766260
      pz      :     1.015606  p :     3.023603
      px      :     1.010584
      py      :     0.997414
      dz2     :     0.046021  d :     0.413195
      dxz     :     0.067350
      dyz     :     0.096520
      dx2y2   :     0.111560
      dxy     :     0.091744
      f0      :     0.003642  f :     0.042752
      f+1     :     0.004270
      f-1     :     0.004274
      f+2     :     0.007711
      f-2     :     0.004339
      f+3     :     0.006900
      f-3     :     0.011615
 32 C s       :     2.774170  s :     2.774170
      pz      :     1.021834  p :     3.025886
      px      :     0.991175
      py      :     1.012878
      dz2     :     0.038922  d :     0.394402
      dxz     :     0.110738
      dyz     :     0.065832
      dx2y2   :     0.084588
      dxy     :     0.094323
      f0      :     0.003090  f :     0.039909
      f+1     :     0.005114
      f-1     :     0.005439
      f+2     :     0.005112
      f-2     :     0.004969
      f+3     :     0.007185
      f-3     :     0.008999
 33 C s       :     2.764917  s :     2.764917
      pz      :     1.031082  p :     3.030992
      px      :     1.001757
      py      :     0.998154
      dz2     :     0.045581  d :     0.396431
      dxz     :     0.058065
      dyz     :     0.107853
      dx2y2   :     0.093896
      dxy     :     0.091035
      f0      :     0.003647  f :     0.039381
      f+1     :     0.003765
      f-1     :     0.004000
      f+2     :     0.005899
      f-2     :     0.006351
      f+3     :     0.009349
      f-3     :     0.006371
 34 C s       :     2.747538  s :     2.747538
      pz      :     1.026124  p :     3.025196
      px      :     0.990060
      py      :     1.009012
      dz2     :     0.094046  d :     0.436505
      dxz     :     0.053163
      dyz     :     0.084982
      dx2y2   :     0.086498
      dxy     :     0.117815
      f0      :     0.003964  f :     0.046277
      f+1     :     0.003933
      f-1     :     0.008642
      f+2     :     0.005121
      f-2     :     0.007883
      f+3     :     0.007991
      f-3     :     0.008742
 35 H s       :     0.824372  s :     0.824372
      pz      :     0.026878  p :     0.051611
      px      :     0.013224
      py      :     0.011508
 36 H s       :     0.816867  s :     0.816867
      pz      :     0.018738  p :     0.062072
      px      :     0.018880
      py      :     0.024454
 37 H s       :     0.801323  s :     0.801323
      pz      :     0.019992  p :     0.054184
      px      :     0.011272
      py      :     0.022920
 38 H s       :     0.819996  s :     0.819996
      pz      :     0.028687  p :     0.058019
      px      :     0.013722
      py      :     0.015610
 39 H s       :     0.814781  s :     0.814781
      pz      :     0.025382  p :     0.052730
      px      :     0.016760
      py      :     0.010588
 40 H s       :     0.823036  s :     0.823036
      pz      :     0.024676  p :     0.063912
      px      :     0.023708
      py      :     0.015528
 41 H s       :     0.825393  s :     0.825393
      pz      :     0.029957  p :     0.061653
      px      :     0.013016
      py      :     0.018680
 42 H s       :     0.815360  s :     0.815360
      pz      :     0.023954  p :     0.064120
      px      :     0.014054
      py      :     0.026113
 43 H s       :     0.812656  s :     0.812656
      pz      :     0.029562  p :     0.065173
      px      :     0.015535
      py      :     0.020076
 44 H s       :     0.817740  s :     0.817740
      pz      :     0.014406  p :     0.058473
      px      :     0.026471
      py      :     0.017596
 45 C s       :     2.768510  s :     2.768510
      pz      :     1.014272  p :     3.022929
      px      :     1.003383
      py      :     1.005274
      dz2     :     0.086348  d :     0.413974
      dxz     :     0.102756
      dyz     :     0.087265
      dx2y2   :     0.068764
      dxy     :     0.068841
      f0      :     0.009675  f :     0.043886
      f+1     :     0.008381
      f-1     :     0.005504
      f+2     :     0.005185
      f-2     :     0.005007
      f+3     :     0.004464
      f-3     :     0.005670
 46 C s       :     2.768229  s :     2.768229
      pz      :     1.005295  p :     3.029326
      px      :     1.003555
      py      :     1.020476
      dz2     :     0.074382  d :     0.404052
      dxz     :     0.104716
      dyz     :     0.072217
      dx2y2   :     0.069573
      dxy     :     0.083164
      f0      :     0.009535  f :     0.041955
      f+1     :     0.007563
      f-1     :     0.003536
      f+2     :     0.005788
      f-2     :     0.005491
      f+3     :     0.004892
      f-3     :     0.005150
 47 C s       :     2.792419  s :     2.792419
      pz      :     1.007545  p :     3.016176
      px      :     0.993455
      py      :     1.015176
      dz2     :     0.102767  d :     0.385500
      dxz     :     0.085108
      dyz     :     0.062151
      dx2y2   :     0.039935
      dxy     :     0.095540
      f0      :     0.005726  f :     0.039460
      f+1     :     0.008270
      f-1     :     0.007911
      f+2     :     0.006210
      f-2     :     0.004302
      f+3     :     0.005125
      f-3     :     0.001915
 48 C s       :     2.768029  s :     2.768029
      pz      :     1.002788  p :     3.029250
      px      :     1.003093
      py      :     1.023369
      dz2     :     0.088797  d :     0.400524
      dxz     :     0.091125
      dyz     :     0.055946
      dx2y2   :     0.102848
      dxy     :     0.061807
      f0      :     0.004060  f :     0.040993
      f+1     :     0.010089
      f-1     :     0.004444
      f+2     :     0.005269
      f-2     :     0.006083
      f+3     :     0.003546
      f-3     :     0.007501
 49 C s       :     2.773650  s :     2.773650
      pz      :     1.019346  p :     3.014136
      px      :     0.992578
      py      :     1.002212
      dz2     :     0.116674  d :     0.428987
      dxz     :     0.100153
      dyz     :     0.065851
      dx2y2   :     0.033688
      dxy     :     0.112621
      f0      :     0.006319  f :     0.044499
      f+1     :     0.011112
      f-1     :     0.008591
      f+2     :     0.005835
      f-2     :     0.004606
      f+3     :     0.005688
      f-3     :     0.002348
 50 H s       :     0.815975  s :     0.815975
      pz      :     0.012136  p :     0.052389
      px      :     0.012395
      py      :     0.027858
 51 H s       :     0.820424  s :     0.820424
      pz      :     0.020310  p :     0.059537
      px      :     0.015671
      py      :     0.023556
 52 H s       :     0.817056  s :     0.817056
      pz      :     0.015171  p :     0.059191
      px      :     0.016056
      py      :     0.027964
 53 H s       :     0.817948  s :     0.817948
      pz      :     0.020393  p :     0.065022
      px      :     0.017081
      py      :     0.027548
 54 H s       :     0.820691  s :     0.820691
      pz      :     0.011442  p :     0.052288
      px      :     0.018622
      py      :     0.022224
 55 H s       :     0.827552  s :     0.827552
      pz      :     0.012267  p :     0.057597
      px      :     0.016135
      py      :     0.029195
 56 H s       :     0.815384  s :     0.815384
      pz      :     0.014674  p :     0.062912
      px      :     0.013645
      py      :     0.034593
 57 H s       :     0.819099  s :     0.819099
      pz      :     0.028486  p :     0.060941
      px      :     0.013419
      py      :     0.019036
 58 H s       :     0.821388  s :     0.821388
      pz      :     0.010243  p :     0.049232
      px      :     0.016068
      py      :     0.022921
 59 H s       :     0.820573  s :     0.820573
      pz      :     0.011516  p :     0.055346
      px      :     0.019057
      py      :     0.024773
 60 C s       :     2.760926  s :     2.760926
      pz      :     1.021467  p :     3.037779
      px      :     1.016802
      py      :     0.999510
      dz2     :     0.089219  d :     0.408578
      dxz     :     0.094492
      dyz     :     0.065531
      dx2y2   :     0.056762
      dxy     :     0.102574
      f0      :     0.006217  f :     0.042800
      f+1     :     0.006094
      f-1     :     0.006867
      f+2     :     0.007003
      f-2     :     0.005852
      f+3     :     0.005521
      f-3     :     0.005247
 61 C s       :     2.776552  s :     2.776552
      pz      :     1.030809  p :     3.031040
      px      :     0.998417
      py      :     1.001814
      dz2     :     0.078613  d :     0.405373
      dxz     :     0.058731
      dyz     :     0.106428
      dx2y2   :     0.098573
      dxy     :     0.063027
      f0      :     0.006241  f :     0.042165
      f+1     :     0.006052
      f-1     :     0.005802
      f+2     :     0.004281
      f-2     :     0.009646
      f+3     :     0.004879
      f-3     :     0.005264
 62 C s       :     2.765220  s :     2.765220
      pz      :     1.024777  p :     3.025369
      px      :     1.004352
      py      :     0.996240
      dz2     :     0.087167  d :     0.418251
      dxz     :     0.113782
      dyz     :     0.054273
      dx2y2   :     0.114499
      dxy     :     0.048529
      f0      :     0.007400  f :     0.042267
      f+1     :     0.005324
      f-1     :     0.006190
      f+2     :     0.006348
      f-2     :     0.005993
      f+3     :     0.005337
      f-3     :     0.005676
 63 C s       :     2.774628  s :     2.774628
      pz      :     1.008717  p :     3.020227
      px      :     1.004440
      py      :     1.007070
      dz2     :     0.097173  d :     0.394643
      dxz     :     0.045710
      dyz     :     0.056890
      dx2y2   :     0.089251
      dxy     :     0.105619
      f0      :     0.006278  f :     0.039686
      f+1     :     0.002845
      f-1     :     0.003431
      f+2     :     0.007130
      f-2     :     0.005598
      f+3     :     0.008077
      f-3     :     0.006327
 64 C s       :     2.766404  s :     2.766404
      pz      :     1.015412  p :     3.021068
      px      :     1.007692
      py      :     0.997963
      dz2     :     0.092805  d :     0.416720
      dxz     :     0.063326
      dyz     :     0.104890
      dx2y2   :     0.070736
      dxy     :     0.084964
      f0      :     0.006548  f :     0.043345
      f+1     :     0.004814
      f-1     :     0.008659
      f+2     :     0.005366
      f-2     :     0.006195
      f+3     :     0.005440
      f-3     :     0.006322
 65 H s       :     0.813975  s :     0.813975
      pz      :     0.026364  p :     0.059692
      px      :     0.020644
      py      :     0.012684
 66 H s       :     0.814937  s :     0.814937
      pz      :     0.015025  p :     0.063628
      px      :     0.021876
      py      :     0.026727
 67 H s       :     0.824212  s :     0.824212
      pz      :     0.011688  p :     0.054516
      px      :     0.032480
      py      :     0.010348
 68 H s       :     0.811605  s :     0.811605
      pz      :     0.022191  p :     0.056512
      px      :     0.014383
      py      :     0.019937
 69 H s       :     0.818651  s :     0.818651
      pz      :     0.022573  p :     0.064242
      px      :     0.026763
      py      :     0.014905
 70 H s       :     0.822957  s :     0.822957
      pz      :     0.011826  p :     0.056647
      px      :     0.012385
      py      :     0.032436
 71 H s       :     0.818981  s :     0.818981
      pz      :     0.033478  p :     0.058791
      px      :     0.012243
      py      :     0.013070
 72 H s       :     0.822870  s :     0.822870
      pz      :     0.015580  p :     0.060661
      px      :     0.027707
      py      :     0.017374
 73 H s       :     0.820537  s :     0.820537
      pz      :     0.025008  p :     0.059098
      px      :     0.015757
      py      :     0.018333
 74 H s       :     0.821645  s :     0.821645
      pz      :     0.012116  p :     0.055662
      px      :     0.028947
      py      :     0.014599
 75 C s       :     2.779567  s :     2.779567
      pz      :     0.990301  p :     3.019873
      px      :     1.015781
      py      :     1.013790
      dz2     :     0.086322  d :     0.399756
      dxz     :     0.066382
      dyz     :     0.099656
      dx2y2   :     0.059322
      dxy     :     0.088074
      f0      :     0.007903  f :     0.040988
      f+1     :     0.006147
      f-1     :     0.005215
      f+2     :     0.004902
      f-2     :     0.005047
      f+3     :     0.006130
      f-3     :     0.005644
 76 C s       :     2.762221  s :     2.762221
      pz      :     1.001543  p :     3.026282
      px      :     1.016609
      py      :     1.008130
      dz2     :     0.100759  d :     0.411687
      dxz     :     0.091219
      dyz     :     0.076662
      dx2y2   :     0.108531
      dxy     :     0.034516
      f0      :     0.006598  f :     0.044535
      f+1     :     0.006585
      f-1     :     0.008241
      f+2     :     0.006944
      f-2     :     0.008628
      f+3     :     0.003227
      f-3     :     0.004311
 77 C s       :     2.764762  s :     2.764762
      pz      :     0.999408  p :     3.014553
      px      :     1.004515
      py      :     1.010630
      dz2     :     0.062487  d :     0.428655
      dxz     :     0.109093
      dyz     :     0.098311
      dx2y2   :     0.064990
      dxy     :     0.093774
      f0      :     0.006584  f :     0.044796
      f+1     :     0.008800
      f-1     :     0.004764
      f+2     :     0.006288
      f-2     :     0.006231
      f+3     :     0.007873
      f-3     :     0.004256
 78 C s       :     2.761562  s :     2.761562
      pz      :     1.018866  p :     3.033610
      px      :     0.994080
      py      :     1.020663
      dz2     :     0.094901  d :     0.407315
      dxz     :     0.087952
      dyz     :     0.085129
      dx2y2   :     0.063135
      dxy     :     0.076199
      f0      :     0.008002  f :     0.043016
      f+1     :     0.009312
      f-1     :     0.004598
      f+2     :     0.008195
      f-2     :     0.005182
      f+3     :     0.002657
      f-3     :     0.005070
 79 C s       :     2.770085  s :     2.770085
      pz      :     1.002802  p :     3.012183
      px      :     1.004778
      py      :     1.004604
      dz2     :     0.087430  d :     0.430232
      dxz     :     0.118264
      dyz     :     0.060290
      dx2y2   :     0.095918
      dxy     :     0.068330
      f0      :     0.007562  f :     0.044764
      f+1     :     0.005854
      f-1     :     0.007825
      f+2     :     0.005148
      f-2     :     0.007252
      f+3     :     0.007104
      f-3     :     0.004019
 80 H s       :     0.816187  s :     0.816187
      pz      :     0.013168  p :     0.057947
      px      :     0.023396
      py      :     0.021383
 81 H s       :     0.822872  s :     0.822872
      pz      :     0.024035  p :     0.052701
      px      :     0.010776
      py      :     0.017890
 82 H s       :     0.821744  s :     0.821744
      pz      :     0.011880  p :     0.057818
      px      :     0.012790
      py      :     0.033149
 83 H s       :     0.816669  s :     0.816669
      pz      :     0.017638  p :     0.063229
      px      :     0.030778
      py      :     0.014813
 84 H s       :     0.816294  s :     0.816294
      pz      :     0.017228  p :     0.055149
      px      :     0.015117
      py      :     0.022805
 85 H s       :     0.814112  s :     0.814112
      pz      :     0.021001  p :     0.059266
      px      :     0.021140
      py      :     0.017125
 86 H s       :     0.817980  s :     0.817980
      pz      :     0.010709  p :     0.054410
      px      :     0.027431
      py      :     0.016269
 87 H s       :     0.819222  s :     0.819222
      pz      :     0.019916  p :     0.066206
      px      :     0.015424
      py      :     0.030866
 88 H s       :     0.821002  s :     0.821002
      pz      :     0.019387  p :     0.051123
      px      :     0.020626
      py      :     0.011110
 89 H s       :     0.820420  s :     0.820420
      pz      :     0.012215  p :     0.055602
      px      :     0.012831
      py      :     0.030556


                      *****************************
                      * 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      6.1842     6.0000    -0.1842     3.9228     3.9228    -0.0000
  1 C      6.0819     6.0000    -0.0819     3.8378     3.8378    -0.0000
  2 C      6.2054     6.0000    -0.2054     3.9515     3.9515     0.0000
  3 C      6.1405     6.0000    -0.1405     3.8985     3.8985     0.0000
  4 C      6.1501     6.0000    -0.1501     3.9071     3.9071     0.0000
  5 H      0.9167     1.0000     0.0833     0.9771     0.9771    -0.0000
  6 H      0.9146     1.0000     0.0854     0.9737     0.9737    -0.0000
  7 H      0.9291     1.0000     0.0709     0.9752     0.9752    -0.0000
  8 H      0.9767     1.0000     0.0233     1.0120     1.0120    -0.0000
  9 H      0.9131     1.0000     0.0869     0.9717     0.9717     0.0000
 10 H      0.9170     1.0000     0.0830     0.9712     0.9712     0.0000
 11 H      0.9210     1.0000     0.0790     0.9777     0.9777     0.0000
 12 H      0.9208     1.0000     0.0792     0.9779     0.9779    -0.0000
 13 H      0.9173     1.0000     0.0827     0.9826     0.9826     0.0000
 14 H      0.9224     1.0000     0.0776     0.9767     0.9767     0.0000
 15 C      6.1021     6.0000    -0.1021     3.8915     3.8915    -0.0000
 16 C      6.1790     6.0000    -0.1790     3.9063     3.9063    -0.0000
 17 C      6.1319     6.0000    -0.1319     3.8771     3.8771    -0.0000
 18 C      6.1881     6.0000    -0.1881     3.9129     3.9129     0.0000
 19 C      6.1885     6.0000    -0.1885     3.9111     3.9111     0.0000
 20 H      0.9181     1.0000     0.0819     0.9701     0.9701     0.0000
 21 H      0.9288     1.0000     0.0712     0.9775     0.9775     0.0000
 22 H      0.9309     1.0000     0.0691     0.9805     0.9805     0.0000
 23 H      0.9206     1.0000     0.0794     0.9840     0.9840    -0.0000
 24 H      0.9194     1.0000     0.0806     0.9738     0.9738    -0.0000
 25 H      0.9078     1.0000     0.0922     0.9607     0.9607    -0.0000
 26 H      0.9135     1.0000     0.0865     0.9732     0.9732     0.0000
 27 H      0.9144     1.0000     0.0856     0.9760     0.9760     0.0000
 28 H      0.9123     1.0000     0.0877     0.9687     0.9687     0.0000
 29 H      0.9294     1.0000     0.0706     0.9870     0.9870    -0.0000
 30 C      6.1374     6.0000    -0.1374     3.8720     3.8720     0.0000
 31 C      6.1433     6.0000    -0.1433     3.9160     3.9160     0.0000
 32 C      6.1716     6.0000    -0.1716     3.8660     3.8660     0.0000
 33 C      6.1960     6.0000    -0.1960     3.8985     3.8985    -0.0000
 34 C      6.1467     6.0000    -0.1467     3.9083     3.9083     0.0000
 35 H      0.9245     1.0000     0.0755     0.9704     0.9704     0.0000
 36 H      0.9289     1.0000     0.0711     0.9760     0.9760     0.0000
 37 H      0.9564     1.0000     0.0436     0.9989     0.9989    -0.0000
 38 H      0.9064     1.0000     0.0936     0.9811     0.9811    -0.0000
 39 H      0.9197     1.0000     0.0803     0.9693     0.9693     0.0000
 40 H      0.8983     1.0000     0.1017     0.9734     0.9734     0.0000
 41 H      0.9197     1.0000     0.0803     0.9712     0.9712    -0.0000
 42 H      0.9102     1.0000     0.0898     0.9744     0.9744     0.0000
 43 H      0.9319     1.0000     0.0681     0.9795     0.9795     0.0000
 44 H      0.9117     1.0000     0.0883     0.9762     0.9762     0.0000
 45 C      6.1523     6.0000    -0.1523     3.8965     3.8965    -0.0000
 46 C      6.1036     6.0000    -0.1036     3.8703     3.8703     0.0000
 47 C      6.1987     6.0000    -0.1987     3.8815     3.8815    -0.0000
 48 C      6.1251     6.0000    -0.1251     3.9090     3.9090     0.0000
 49 C      6.1973     6.0000    -0.1973     3.8830     3.8830    -0.0000
 50 H      0.9257     1.0000     0.0743     0.9766     0.9766     0.0000
 51 H      0.9107     1.0000     0.0893     0.9740     0.9740     0.0000
 52 H      0.9553     1.0000     0.0447     1.0024     1.0024     0.0000
 53 H      0.9224     1.0000     0.0776     0.9821     0.9821    -0.0000
 54 H      0.9312     1.0000     0.0688     0.9745     0.9745    -0.0000
 55 H      0.8990     1.0000     0.1010     0.9683     0.9683     0.0000
 56 H      0.9272     1.0000     0.0728     0.9883     0.9883     0.0000
 57 H      0.9172     1.0000     0.0828     0.9852     0.9852     0.0000
 58 H      0.9307     1.0000     0.0693     0.9723     0.9723     0.0000
 59 H      0.9064     1.0000     0.0936     0.9685     0.9685    -0.0000
 60 C      6.1731     6.0000    -0.1731     3.8870     3.8870    -0.0000
 61 C      6.1879     6.0000    -0.1879     3.8655     3.8655    -0.0000
 62 C      6.1582     6.0000    -0.1582     3.9144     3.9144    -0.0000
 63 C      6.1617     6.0000    -0.1617     3.9198     3.9198     0.0000
 64 C      6.1385     6.0000    -0.1385     3.8757     3.8757     0.0000
 65 H      0.9061     1.0000     0.0939     0.9703     0.9703    -0.0000
 66 H      0.9213     1.0000     0.0787     0.9720     0.9720    -0.0000
 67 H      0.9036     1.0000     0.0964     0.9710     0.9710    -0.0000
 68 H      0.9239     1.0000     0.0761     0.9774     0.9774     0.0000
 69 H      0.9231     1.0000     0.0769     0.9761     0.9761    -0.0000
 70 H      0.9153     1.0000     0.0847     0.9754     0.9754    -0.0000
 71 H      0.9272     1.0000     0.0728     0.9798     0.9798    -0.0000
 72 H      0.9085     1.0000     0.0915     0.9743     0.9743     0.0000
 73 H      0.9320     1.0000     0.0680     0.9894     0.9894     0.0000
 74 H      0.9182     1.0000     0.0818     0.9785     0.9785     0.0000
 75 C      6.1955     6.0000    -0.1955     3.9108     3.9108     0.0000
 76 C      6.1206     6.0000    -0.1206     3.8922     3.8922     0.0000
 77 C      6.1761     6.0000    -0.1761     3.8919     3.8919     0.0000
 78 C      6.1884     6.0000    -0.1884     3.9037     3.9037    -0.0000
 79 C      6.1272     6.0000    -0.1272     3.8619     3.8619    -0.0000
 80 H      0.9213     1.0000     0.0787     0.9752     0.9752    -0.0000
 81 H      0.9060     1.0000     0.0940     0.9740     0.9740    -0.0000
 82 H      0.9174     1.0000     0.0826     0.9757     0.9757     0.0000
 83 H      0.9265     1.0000     0.0735     0.9819     0.9819     0.0000
 84 H      0.9316     1.0000     0.0684     0.9775     0.9775    -0.0000
 85 H      0.9124     1.0000     0.0876     0.9733     0.9733     0.0000
 86 H      0.9095     1.0000     0.0905     0.9699     0.9699    -0.0000
 87 H      0.9222     1.0000     0.0778     0.9836     0.9836     0.0000
 88 H      0.9281     1.0000     0.0719     0.9760     0.9760    -0.0000
 89 H      0.9176     1.0000     0.0824     0.9715     0.9715    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9595 B(  0-C ,  4-C ) :   0.9809 B(  0-C ,  5-H ) :   0.9932 
B(  0-C ,  6-H ) :   0.9965 B(  1-C ,  2-C ) :   0.9676 B(  1-C ,  7-H ) :   0.9904 
B(  1-C ,  8-H ) :   0.9936 B(  2-C ,  3-C ) :   0.9863 B(  2-C ,  9-H ) :   0.9958 
B(  2-C , 10-H ) :   0.9971 B(  3-C ,  4-C ) :   0.9766 B(  3-C , 11-H ) :   0.9907 
B(  3-C , 12-H ) :   0.9871 B(  4-C , 13-H ) :   0.9930 B(  4-C , 14-H ) :   0.9883 
B( 15-C , 16-C ) :   0.9774 B( 15-C , 19-C ) :   0.9654 B( 15-C , 20-H ) :   0.9855 
B( 15-C , 21-H ) :   0.9983 B( 16-C , 17-C ) :   0.9664 B( 16-C , 22-H ) :   0.9934 
B( 16-C , 23-H ) :   0.9906 B( 17-C , 18-C ) :   0.9769 B( 17-C , 24-H ) :   0.9908 
B( 17-C , 25-H ) :   0.9861 B( 18-C , 19-C ) :   0.9763 B( 18-C , 26-H ) :   0.9886 
B( 18-C , 27-H ) :   0.9939 B( 19-C , 28-H ) :   0.9867 B( 19-C , 29-H ) :   1.0108 
B( 30-C , 31-C ) :   0.9672 B( 30-C , 34-C ) :   0.9651 B( 30-C , 35-H ) :   0.9845 
B( 30-C , 36-H ) :   1.0062 B( 31-C , 32-C ) :   0.9651 B( 31-C , 37-H ) :   1.0140 
B( 31-C , 38-H ) :   0.9875 B( 32-C , 33-C ) :   0.9605 B( 32-C , 39-H ) :   1.0038 
B( 32-C , 40-H ) :   0.9852 B( 33-C , 34-C ) :   0.9736 B( 33-C , 41-H ) :   0.9924 
B( 33-C , 42-H ) :   0.9954 B( 34-C , 43-H ) :   1.0062 B( 34-C , 44-H ) :   0.9870 
B( 45-C , 46-C ) :   0.9749 B( 45-C , 49-C ) :   0.9619 B( 45-C , 50-H ) :   0.9930 
B( 45-C , 51-H ) :   0.9855 B( 46-C , 47-C ) :   0.9479 B( 46-C , 52-H ) :   1.0021 
B( 46-C , 53-H ) :   0.9919 B( 47-C , 48-C ) :   0.9756 B( 47-C , 54-H ) :   1.0025 
B( 47-C , 55-H ) :   0.9782 B( 48-C , 49-C ) :   0.9699 B( 48-C , 56-H ) :   0.9995 
B( 48-C , 57-H ) :   0.9859 B( 49-C , 58-H ) :   0.9916 B( 49-C , 59-H ) :   0.9917 
B( 60-C , 61-C ) :   0.9645 B( 60-C , 64-C ) :   0.9586 B( 60-C , 65-H ) :   0.9948 
B( 60-C , 66-H ) :   0.9950 B( 61-C , 62-C ) :   0.9647 B( 61-C , 67-H ) :   0.9865 
B( 61-C , 68-H ) :   0.9965 B( 62-C , 63-C ) :   0.9851 B( 62-C , 69-H ) :   0.9989 
B( 62-C , 70-H ) :   0.9954 B( 63-C , 64-C ) :   0.9820 B( 63-C , 71-H ) :   0.9961 
B( 63-C , 72-H ) :   0.9846 B( 64-C , 73-H ) :   0.9962 B( 64-C , 74-H ) :   0.9912 
B( 75-C , 76-C ) :   0.9770 B( 75-C , 79-C ) :   0.9692 B( 75-C , 80-H ) :   0.9983 
B( 75-C , 81-H ) :   0.9858 B( 76-C , 77-C ) :   0.9677 B( 76-C , 82-H ) :   0.9856 
B( 76-C , 83-H ) :   0.9995 B( 77-C , 78-C ) :   0.9733 B( 77-C , 84-H ) :   0.9946 
B( 77-C , 85-H ) :   0.9949 B( 78-C , 79-C ) :   0.9609 B( 78-C , 86-H ) :   0.9862 
B( 78-C , 87-H ) :   0.9963 B( 79-C , 88-H ) :   0.9927 B( 79-C , 89-H ) :   0.9937 


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

Total SCF time: 0 days 0 hours 3 min 44 sec 

Total time                  ....     224.636 sec
Sum of individual times     ....     220.791 sec  ( 98.3%)

Fock matrix formation       ....     207.050 sec  ( 92.2%)
  Split-RI-J                ....      18.943 sec  (  9.1% of F)
  Chain of spheres X        ....     187.175 sec  ( 90.4% of F)
Diagonalization             ....       2.095 sec  (  0.9%)
Density matrix formation    ....       0.297 sec  (  0.1%)
Population analysis         ....       0.519 sec  (  0.2%)
Initial guess               ....       1.838 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.698 sec  (  0.8%)
SOSCF solution              ....       1.934 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 281.5 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 (    0.138 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.817 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 (    1.632 sec)
  Aux angular momentum 1               ... done (    2.548 sec)
  Aux angular momentum 2               ... done (    2.676 sec)
  Aux angular momentum 3               ... done (    1.764 sec)
  Aux angular momentum 4               ... done (    0.741 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.667 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 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     0.764 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.377 sec

  Phase 2 completed in     7.745 sec
RI-Integral transformation completed in    17.422 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 =  1246.704 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062919467 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                  ...    24152
Total number of batches                      ...      416
Average number of points per batch           ...       58
Average number of grid points per atom       ...      268

Memory available               ... 4112.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6407e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.4672e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.6333e-03 (   8.6 sec)
     CP-SCF ITERATION   3:   1.5078e-03 (   8.7 sec)
     CP-SCF ITERATION   4:   4.6764e-04 (   8.7 sec)
     CP-SCF ITERATION   5:   9.3948e-05 (   8.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   405629
Total number of batches                      ...     6377
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4507
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 :   -0.191842
   1 C :   -0.088756
   2 C :   -0.213871
   3 C :   -0.148292
   4 C :   -0.157825
   5 H :    0.087146
   6 H :    0.089247
   7 H :    0.075085
   8 H :    0.026860
   9 H :    0.090830
  10 H :    0.086814
  11 H :    0.082904
  12 H :    0.083085
  13 H :    0.086575
  14 H :    0.081471
  15 C :   -0.111532
  16 C :   -0.186529
  17 C :   -0.141032
  18 C :   -0.196329
  19 C :   -0.195289
  20 H :    0.085952
  21 H :    0.075809
  22 H :    0.073503
  23 H :    0.083046
  24 H :    0.085180
  25 H :    0.096336
  26 H :    0.090443
  27 H :    0.089488
  28 H :    0.091571
  29 H :    0.074621
  30 C :   -0.145729
  31 C :   -0.150652
  32 C :   -0.180080
  33 C :   -0.203245
  34 C :   -0.153755
  35 H :    0.079365
  36 H :    0.075194
  37 H :    0.047611
  38 H :    0.097544
  39 H :    0.084248
  40 H :    0.105691
  41 H :    0.083912
  42 H :    0.093456
  43 H :    0.071908
  44 H :    0.092163
  45 C :   -0.160071
  46 C :   -0.110987
  47 C :   -0.206610
  48 C :   -0.132179
  49 C :   -0.205340
  50 H :    0.078251
  51 H :    0.093161
  52 H :    0.048047
  53 H :    0.081686
  54 H :    0.072821
  55 H :    0.104701
  56 H :    0.076782
  57 H :    0.086535
  58 H :    0.073167
  59 H :    0.097261
  60 C :   -0.181767
  61 C :   -0.196229
  62 C :   -0.165912
  63 C :   -0.169207
  64 C :   -0.146658
  65 H :    0.098448
  66 H :    0.082767
  67 H :    0.100461
  68 H :    0.080034
  69 H :    0.080759
  70 H :    0.088579
  71 H :    0.076648
  72 H :    0.095337
  73 H :    0.071749
  74 H :    0.085772
  75 C :   -0.202853
  76 C :   -0.128538
  77 C :   -0.183231
  78 C :   -0.195544
  79 C :   -0.135934
  80 H :    0.082480
  81 H :    0.097725
  82 H :    0.086379
  83 H :    0.077454
  84 H :    0.072279
  85 H :    0.091375
  86 H :    0.094295
  87 H :    0.081774
  88 H :    0.075694
  89 H :    0.086338
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244721
   1 C :   -0.260380
   2 C :   -0.258416
   3 C :   -0.238066
   4 C :   -0.237293
   5 H :    0.120477
   6 H :    0.126314
   7 H :    0.136653
   8 H :    0.130975
   9 H :    0.126994
  10 H :    0.126612
  11 H :    0.120140
  12 H :    0.125726
  13 H :    0.114408
  14 H :    0.123682
  15 C :   -0.243093
  16 C :   -0.249988
  17 C :   -0.247573
  18 C :   -0.228971
  19 C :   -0.247300
  20 H :    0.129343
  21 H :    0.118646
  22 H :    0.121588
  23 H :    0.121445
  24 H :    0.123452
  25 H :    0.116843
  26 H :    0.123072
  27 H :    0.123535
  28 H :    0.129145
  29 H :    0.095360
  30 C :   -0.260495
  31 C :   -0.249012
  32 C :   -0.238057
  33 C :   -0.235254
  34 C :   -0.258237
  35 H :    0.125644
  36 H :    0.122581
  37 H :    0.146030
  38 H :    0.123795
  39 H :    0.134054
  40 H :    0.114894
  41 H :    0.114618
  42 H :    0.122154
  43 H :    0.123610
  44 H :    0.125498
  45 C :   -0.252482
  46 C :   -0.246624
  47 C :   -0.237732
  48 C :   -0.241771
  49 C :   -0.264725
  50 H :    0.133233
  51 H :    0.121748
  52 H :    0.125320
  53 H :    0.118744
  54 H :    0.128680
  55 H :    0.116759
  56 H :    0.123315
  57 H :    0.121722
  58 H :    0.131001
  59 H :    0.125776
  60 C :   -0.253294
  61 C :   -0.258946
  62 C :   -0.254228
  63 C :   -0.232903
  64 C :   -0.250902
  65 H :    0.128105
  66 H :    0.123056
  67 H :    0.123132
  68 H :    0.133464
  69 H :    0.118730
  70 H :    0.122151
  71 H :    0.123916
  72 H :    0.118289
  73 H :    0.121988
  74 H :    0.124435
  75 C :   -0.243946
  76 C :   -0.247725
  77 C :   -0.256140
  78 C :   -0.248741
  79 C :   -0.260548
  80 H :    0.127482
  81 H :    0.126222
  82 H :    0.122134
  83 H :    0.121716
  84 H :    0.130147
  85 H :    0.128250
  86 H :    0.129314
  87 H :    0.116281
  88 H :    0.129512
  89 H :    0.125655

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760654  s :     2.760654
      pz      :     0.993301  p :     2.993774
      px      :     0.997972
      py      :     1.002501
      dz2     :     0.122108  d :     0.441442
      dxz     :     0.080204
      dyz     :     0.033831
      dx2y2   :     0.120741
      dxy     :     0.084558
      f0      :     0.005923  f :     0.048852
      f+1     :     0.007042
      f-1     :     0.004160
      f+2     :     0.007118
      f-2     :     0.009147
      f+3     :     0.007457
      f-3     :     0.008004
  1 C s       :     2.752776  s :     2.752776
      pz      :     1.007043  p :     2.995313
      px      :     0.984950
      py      :     1.003319
      dz2     :     0.092287  d :     0.459318
      dxz     :     0.104270
      dyz     :     0.094865
      dx2y2   :     0.058432
      dxy     :     0.109463
      f0      :     0.009024  f :     0.052973
      f+1     :     0.010011
      f-1     :     0.005747
      f+2     :     0.007763
      f-2     :     0.007132
      f+3     :     0.007673
      f-3     :     0.005622
  2 C s       :     2.759834  s :     2.759834
      pz      :     1.000131  p :     2.992860
      px      :     0.993289
      py      :     0.999439
      dz2     :     0.109930  d :     0.454697
      dxz     :     0.115775
      dyz     :     0.057279
      dx2y2   :     0.108915
      dxy     :     0.062797
      f0      :     0.007565  f :     0.051026
      f+1     :     0.008794
      f-1     :     0.007541
      f+2     :     0.006513
      f-2     :     0.006963
      f+3     :     0.005023
      f-3     :     0.008627
  3 C s       :     2.772984  s :     2.772984
      pz      :     0.994427  p :     2.989317
      px      :     0.992212
      py      :     1.002679
      dz2     :     0.073083  d :     0.428841
      dxz     :     0.093566
      dyz     :     0.102433
      dx2y2   :     0.076022
      dxy     :     0.083737
      f0      :     0.009012  f :     0.046924
      f+1     :     0.007576
      f-1     :     0.005159
      f+2     :     0.008190
      f-2     :     0.004708
      f+3     :     0.007051
      f-3     :     0.005228
  4 C s       :     2.766979  s :     2.766979
      pz      :     0.997645  p :     2.998348
      px      :     0.988642
      py      :     1.012061
      dz2     :     0.093901  d :     0.425612
      dxz     :     0.088210
      dyz     :     0.086789
      dx2y2   :     0.055352
      dxy     :     0.101359
      f0      :     0.007636  f :     0.046354
      f+1     :     0.010026
      f-1     :     0.004882
      f+2     :     0.007772
      f-2     :     0.005221
      f+3     :     0.005665
      f-3     :     0.005151
  5 H s       :     0.814890  s :     0.814890
      pz      :     0.036452  p :     0.064633
      px      :     0.013837
      py      :     0.014345
  6 H s       :     0.809663  s :     0.809663
      pz      :     0.015017  p :     0.064023
      px      :     0.013726
      py      :     0.035280
  7 H s       :     0.805441  s :     0.805441
      pz      :     0.014173  p :     0.057906
      px      :     0.021338
      py      :     0.022396
  8 H s       :     0.803395  s :     0.803395
      pz      :     0.024625  p :     0.065630
      px      :     0.018357
      py      :     0.022647
  9 H s       :     0.810968  s :     0.810968
      pz      :     0.029195  p :     0.062038
      px      :     0.018057
      py      :     0.014786
 10 H s       :     0.811929  s :     0.811929
      pz      :     0.012642  p :     0.061459
      px      :     0.013674
      py      :     0.035142
 11 H s       :     0.813704  s :     0.813704
      pz      :     0.023938  p :     0.066156
      px      :     0.014498
      py      :     0.027720
 12 H s       :     0.813837  s :     0.813837
      pz      :     0.014499  p :     0.060437
      px      :     0.017834
      py      :     0.028103
 13 H s       :     0.815751  s :     0.815751
      pz      :     0.016036  p :     0.069841
      px      :     0.028781
      py      :     0.025024
 14 H s       :     0.813803  s :     0.813803
      pz      :     0.019395  p :     0.062515
      px      :     0.015912
      py      :     0.027209
 15 C s       :     2.758591  s :     2.758591
      pz      :     0.991531  p :     2.995103
      px      :     1.003103
      py      :     1.000470
      dz2     :     0.065927  d :     0.439133
      dxz     :     0.100597
      dyz     :     0.110851
      dx2y2   :     0.065432
      dxy     :     0.096326
      f0      :     0.006014  f :     0.050265
      f+1     :     0.008681
      f-1     :     0.007847
      f+2     :     0.005830
      f-2     :     0.007881
      f+3     :     0.007155
      f-3     :     0.006857
 16 C s       :     2.762013  s :     2.762013
      pz      :     1.003216  p :     3.003303
      px      :     0.996966
      py      :     1.003121
      dz2     :     0.103889  d :     0.435323
      dxz     :     0.055856
      dyz     :     0.081671
      dx2y2   :     0.090154
      dxy     :     0.103753
      f0      :     0.004538  f :     0.049349
      f+1     :     0.007488
      f-1     :     0.006274
      f+2     :     0.009624
      f-2     :     0.006050
      f+3     :     0.007117
      f-3     :     0.008258
 17 C s       :     2.772097  s :     2.772097
      pz      :     1.005967  p :     3.007733
      px      :     0.994501
      py      :     1.007265
      dz2     :     0.064688  d :     0.420989
      dxz     :     0.069285
      dyz     :     0.105245
      dx2y2   :     0.105303
      dxy     :     0.076469
      f0      :     0.004839  f :     0.046754
      f+1     :     0.004970
      f-1     :     0.008172
      f+2     :     0.007621
      f-2     :     0.005227
      f+3     :     0.009287
      f-3     :     0.006637
 18 C s       :     2.781677  s :     2.781677
      pz      :     0.998831  p :     2.990467
      px      :     0.996629
      py      :     0.995007
      dz2     :     0.065229  d :     0.411836
      dxz     :     0.078736
      dyz     :     0.091674
      dx2y2   :     0.073029
      dxy     :     0.103168
      f0      :     0.004619  f :     0.044991
      f+1     :     0.006505
      f-1     :     0.006456
      f+2     :     0.005019
      f-2     :     0.007439
      f+3     :     0.006242
      f-3     :     0.008711
 19 C s       :     2.741557  s :     2.741557
      pz      :     1.031479  p :     3.016526
      px      :     0.987067
      py      :     0.997980
      dz2     :     0.111723  d :     0.438687
      dxz     :     0.037976
      dyz     :     0.078729
      dx2y2   :     0.121564
      dxy     :     0.088696
      f0      :     0.007369  f :     0.050530
      f+1     :     0.004373
      f-1     :     0.006164
      f+2     :     0.006783
      f-2     :     0.008491
      f+3     :     0.009195
      f-3     :     0.008156
 20 H s       :     0.809884  s :     0.809884
      pz      :     0.024572  p :     0.060772
      px      :     0.017310
      py      :     0.018891
 21 H s       :     0.811691  s :     0.811691
      pz      :     0.024895  p :     0.069663
      px      :     0.022819
      py      :     0.021949
 22 H s       :     0.813126  s :     0.813126
      pz      :     0.032728  p :     0.065287
      px      :     0.017964
      py      :     0.014594
 23 H s       :     0.813419  s :     0.813419
      pz      :     0.014224  p :     0.065137
      px      :     0.032518
      py      :     0.018394
 24 H s       :     0.812597  s :     0.812597
      pz      :     0.028428  p :     0.063951
      px      :     0.014566
      py      :     0.020956
 25 H s       :     0.817286  s :     0.817286
      pz      :     0.017732  p :     0.065871
      px      :     0.033084
      py      :     0.015056
 26 H s       :     0.814755  s :     0.814755
      pz      :     0.017226  p :     0.062173
      px      :     0.023498
      py      :     0.021449
 27 H s       :     0.815366  s :     0.815366
      pz      :     0.028249  p :     0.061099
      px      :     0.015591
      py      :     0.017258
 28 H s       :     0.811663  s :     0.811663
      pz      :     0.014021  p :     0.059192
      px      :     0.033362
      py      :     0.011810
 29 H s       :     0.815346  s :     0.815346
      pz      :     0.042088  p :     0.089294
      px      :     0.023682
      py      :     0.023525
 30 C s       :     2.755909  s :     2.755909
      pz      :     0.993537  p :     2.981633
      px      :     0.985648
      py      :     1.002448
      dz2     :     0.099000  d :     0.470053
      dxz     :     0.099268
      dyz     :     0.067372
      dx2y2   :     0.088548
      dxy     :     0.115864
      f0      :     0.006088  f :     0.052900
      f+1     :     0.006060
      f-1     :     0.007384
      f+2     :     0.007814
      f-2     :     0.008162
      f+3     :     0.009172
      f-3     :     0.008220
 31 C s       :     2.764534  s :     2.764534
      pz      :     1.007921  p :     2.996930
      px      :     1.000603
      py      :     0.988407
      dz2     :     0.052000  d :     0.438845
      dxz     :     0.072242
      dyz     :     0.101623
      dx2y2   :     0.116491
      dxy     :     0.096490
      f0      :     0.004410  f :     0.048703
      f+1     :     0.005076
      f-1     :     0.005146
      f+2     :     0.008550
      f-2     :     0.005116
      f+3     :     0.007990
      f-3     :     0.012414
 32 C s       :     2.772487  s :     2.772487
      pz      :     1.013998  p :     2.999481
      px      :     0.982532
      py      :     1.002950
      dz2     :     0.044853  d :     0.420355
      dxz     :     0.115634
      dyz     :     0.071007
      dx2y2   :     0.089257
      dxy     :     0.099605
      f0      :     0.003841  f :     0.045734
      f+1     :     0.005985
      f-1     :     0.006123
      f+2     :     0.005906
      f-2     :     0.005970
      f+3     :     0.008080
      f-3     :     0.009829
 33 C s       :     2.763203  s :     2.763203
      pz      :     1.023410  p :     3.004682
      px      :     0.991727
      py      :     0.989544
      dz2     :     0.051387  d :     0.422148
      dxz     :     0.063107
      dyz     :     0.112824
      dx2y2   :     0.098268
      dxy     :     0.096562
      f0      :     0.004400  f :     0.045221
      f+1     :     0.004513
      f-1     :     0.004911
      f+2     :     0.006658
      f-2     :     0.007182
      f+3     :     0.010118
      f-3     :     0.007438
 34 C s       :     2.745752  s :     2.745752
      pz      :     1.017736  p :     2.998856
      px      :     0.981465
      py      :     0.999655
      dz2     :     0.098702  d :     0.461333
      dxz     :     0.058424
      dyz     :     0.090349
      dx2y2   :     0.091319
      dxy     :     0.122539
      f0      :     0.004754  f :     0.052296
      f+1     :     0.004731
      f-1     :     0.009550
      f+2     :     0.005959
      f-2     :     0.008710
      f+3     :     0.008801
      f-3     :     0.009792
 35 H s       :     0.817072  s :     0.817072
      pz      :     0.029500  p :     0.057284
      px      :     0.014884
      py      :     0.012899
 36 H s       :     0.809572  s :     0.809572
      pz      :     0.020397  p :     0.067847
      px      :     0.020789
      py      :     0.026661
 37 H s       :     0.793979  s :     0.793979
      pz      :     0.021960  p :     0.059991
      px      :     0.012744
      py      :     0.025287
 38 H s       :     0.812664  s :     0.812664
      pz      :     0.031040  p :     0.063541
      px      :     0.015260
      py      :     0.017241
 39 H s       :     0.807389  s :     0.807389
      pz      :     0.027718  p :     0.058557
      px      :     0.018769
      py      :     0.012069
 40 H s       :     0.815690  s :     0.815690
      pz      :     0.026606  p :     0.069415
      px      :     0.025729
      py      :     0.017080
 41 H s       :     0.818080  s :     0.818080
      pz      :     0.032379  p :     0.067302
      px      :     0.014447
      py      :     0.020476
 42 H s       :     0.808083  s :     0.808083
      pz      :     0.025842  p :     0.069764
      px      :     0.015419
      py      :     0.028502
 43 H s       :     0.805450  s :     0.805450
      pz      :     0.032125  p :     0.070940
      px      :     0.017047
      py      :     0.021768
 44 H s       :     0.810496  s :     0.810496
      pz      :     0.015764  p :     0.064006
      px      :     0.028923
      py      :     0.019319
 45 C s       :     2.766753  s :     2.766753
      pz      :     1.004789  p :     2.996852
      px      :     0.993838
      py      :     0.998225
      dz2     :     0.091988  d :     0.439102
      dxz     :     0.106831
      dyz     :     0.091943
      dx2y2   :     0.074540
      dxy     :     0.073799
      f0      :     0.010667  f :     0.049776
      f+1     :     0.009318
      f-1     :     0.006313
      f+2     :     0.005954
      f-2     :     0.005693
      f+3     :     0.005430
      f-3     :     0.006401
 46 C s       :     2.766464  s :     2.766464
      pz      :     0.996092  p :     3.002856
      px      :     0.993792
      py      :     1.012972
      dz2     :     0.080044  d :     0.429501
      dxz     :     0.108910
      dyz     :     0.077232
      dx2y2   :     0.075295
      dxy     :     0.088019
      f0      :     0.010354  f :     0.047803
      f+1     :     0.008540
      f-1     :     0.004274
      f+2     :     0.006561
      f-2     :     0.006215
      f+3     :     0.005957
      f-3     :     0.005902
 47 C s       :     2.790697  s :     2.790697
      pz      :     0.997497  p :     2.990684
      px      :     0.984990
      py      :     1.008197
      dz2     :     0.107462  d :     0.411193
      dxz     :     0.090429
      dyz     :     0.067036
      dx2y2   :     0.045726
      dxy     :     0.100540
      f0      :     0.006622  f :     0.045158
      f+1     :     0.009236
      f-1     :     0.008593
      f+2     :     0.006930
      f-2     :     0.005104
      f+3     :     0.005977
      f-3     :     0.002695
 48 C s       :     2.766281  s :     2.766281
      pz      :     0.994307  p :     3.002950
      px      :     0.993004
      py      :     1.015639
      dz2     :     0.093360  d :     0.425706
      dxz     :     0.096556
      dyz     :     0.061493
      dx2y2   :     0.107612
      dxy     :     0.066685
      f0      :     0.004859  f :     0.046834
      f+1     :     0.010833
      f-1     :     0.005243
      f+2     :     0.006366
      f-2     :     0.006863
      f+3     :     0.004348
      f-3     :     0.008322
 49 C s       :     2.771837  s :     2.771837
      pz      :     1.009261  p :     2.988602
      px      :     0.983936
      py      :     0.995404
      dz2     :     0.121327  d :     0.453869
      dxz     :     0.104951
      dyz     :     0.070578
      dx2y2   :     0.039776
      dxy     :     0.117237
      f0      :     0.007418  f :     0.050417
      f+1     :     0.012031
      f-1     :     0.009298
      f+2     :     0.006588
      f-2     :     0.005382
      f+3     :     0.006573
      f-3     :     0.003127
 50 H s       :     0.808703  s :     0.808703
      pz      :     0.013673  p :     0.058065
      px      :     0.013947
      py      :     0.030444
 51 H s       :     0.813169  s :     0.813169
      pz      :     0.022256  p :     0.065082
      px      :     0.017272
      py      :     0.025554
 52 H s       :     0.809766  s :     0.809766
      pz      :     0.016726  p :     0.064914
      px      :     0.017759
      py      :     0.030430
 53 H s       :     0.810593  s :     0.810593
      pz      :     0.022166  p :     0.070662
      px      :     0.018711
      py      :     0.029785
 54 H s       :     0.813263  s :     0.813263
      pz      :     0.012848  p :     0.058057
      px      :     0.020792
      py      :     0.024418
 55 H s       :     0.820213  s :     0.820213
      pz      :     0.013660  p :     0.063028
      px      :     0.017785
      py      :     0.031583
 56 H s       :     0.808121  s :     0.808121
      pz      :     0.016108  p :     0.068564
      px      :     0.015046
      py      :     0.037409
 57 H s       :     0.811806  s :     0.811806
      pz      :     0.030989  p :     0.066472
      px      :     0.014781
      py      :     0.020702
 58 H s       :     0.814029  s :     0.814029
      pz      :     0.011686  p :     0.054970
      px      :     0.018069
      py      :     0.025215
 59 H s       :     0.813313  s :     0.813313
      pz      :     0.012956  p :     0.060911
      px      :     0.020996
      py      :     0.026959
 60 C s       :     2.759198  s :     2.759198
      pz      :     1.012439  p :     3.010971
      px      :     1.008048
      py      :     0.990483
      dz2     :     0.094389  d :     0.434395
      dxz     :     0.099870
      dyz     :     0.070404
      dx2y2   :     0.062163
      dxy     :     0.107569
      f0      :     0.006995  f :     0.048729
      f+1     :     0.007240
      f-1     :     0.007612
      f+2     :     0.007748
      f-2     :     0.006623
      f+3     :     0.006507
      f-3     :     0.006005
 61 C s       :     2.774827  s :     2.774827
      pz      :     1.021808  p :     3.004929
      px      :     0.990826
      py      :     0.992296
      dz2     :     0.083888  d :     0.431157
      dxz     :     0.064115
      dyz     :     0.111304
      dx2y2   :     0.103162
      dxy     :     0.068687
      f0      :     0.006998  f :     0.048033
      f+1     :     0.006803
      f-1     :     0.006827
      f+2     :     0.005082
      f-2     :     0.010398
      f+3     :     0.005916
      f-3     :     0.006009
 62 C s       :     2.763448  s :     2.763448
      pz      :     1.015526  p :     2.999308
      px      :     0.995379
      py      :     0.988403
      dz2     :     0.091895  d :     0.443297
      dxz     :     0.118192
      dyz     :     0.059970
      dx2y2   :     0.119043
      dxy     :     0.054197
      f0      :     0.008147  f :     0.048175
      f+1     :     0.006164
      f-1     :     0.007106
      f+2     :     0.007264
      f-2     :     0.006801
      f+3     :     0.006103
      f-3     :     0.006589
 63 C s       :     2.772891  s :     2.772891
      pz      :     1.001160  p :     2.994406
      px      :     0.995817
      py      :     0.997430
      dz2     :     0.102263  d :     0.420122
      dxz     :     0.051319
      dyz     :     0.062088
      dx2y2   :     0.094461
      dxy     :     0.109991
      f0      :     0.007255  f :     0.045484
      f+1     :     0.003578
      f-1     :     0.004194
      f+2     :     0.007859
      f-2     :     0.006298
      f+3     :     0.008852
      f-3     :     0.007448
 64 C s       :     2.764666  s :     2.764666
      pz      :     1.006380  p :     2.995050
      px      :     0.999862
      py      :     0.988809
      dz2     :     0.097662  d :     0.441950
      dxz     :     0.069044
      dyz     :     0.109193
      dx2y2   :     0.076469
      dxy     :     0.089582
      f0      :     0.007330  f :     0.049235
      f+1     :     0.005835
      f-1     :     0.009468
      f+2     :     0.006284
      f-2     :     0.006937
      f+3     :     0.006161
      f-3     :     0.007221
 65 H s       :     0.806541  s :     0.806541
      pz      :     0.028705  p :     0.065354
      px      :     0.022527
      py      :     0.014122
 66 H s       :     0.807464  s :     0.807464
      pz      :     0.016466  p :     0.069481
      px      :     0.023852
      py      :     0.029162
 67 H s       :     0.816808  s :     0.816808
      pz      :     0.013101  p :     0.060060
      px      :     0.035228
      py      :     0.011731
 68 H s       :     0.804288  s :     0.804288
      pz      :     0.024376  p :     0.062248
      px      :     0.015962
      py      :     0.021910
 69 H s       :     0.811320  s :     0.811320
      pz      :     0.024558  p :     0.069950
      px      :     0.029119
      py      :     0.016273
 70 H s       :     0.815625  s :     0.815625
      pz      :     0.013178  p :     0.062224
      px      :     0.013749
      py      :     0.035297
 71 H s       :     0.811618  s :     0.811618
      pz      :     0.036414  p :     0.064466
      px      :     0.013610
      py      :     0.014442
 72 H s       :     0.815551  s :     0.815551
      pz      :     0.017018  p :     0.066160
      px      :     0.030075
      py      :     0.019066
 73 H s       :     0.813243  s :     0.813243
      pz      :     0.027281  p :     0.064768
      px      :     0.017305
      py      :     0.020183
 74 H s       :     0.814278  s :     0.814278
      pz      :     0.013505  p :     0.061287
      px      :     0.031544
      py      :     0.016238
 75 C s       :     2.777803  s :     2.777803
      pz      :     0.981775  p :     2.994216
      px      :     1.007030
      py      :     1.005410
      dz2     :     0.091646  d :     0.425132
      dxz     :     0.071239
      dyz     :     0.104542
      dx2y2   :     0.064237
      dxy     :     0.093468
      f0      :     0.008672  f :     0.046795
      f+1     :     0.006902
      f-1     :     0.006347
      f+2     :     0.005591
      f-2     :     0.005873
      f+3     :     0.006879
      f-3     :     0.006532
 76 C s       :     2.760458  s :     2.760458
      pz      :     0.991710  p :     3.000173
      px      :     1.008223
      py      :     1.000240
      dz2     :     0.105159  d :     0.436690
      dxz     :     0.096153
      dyz     :     0.081943
      dx2y2   :     0.113018
      dxy     :     0.040417
      f0      :     0.007460  f :     0.050404
      f+1     :     0.007373
      f-1     :     0.009185
      f+2     :     0.007791
      f-2     :     0.009440
      f+3     :     0.003997
      f-3     :     0.005158
 77 C s       :     2.762938  s :     2.762938
      pz      :     0.990960  p :     2.988825
      px      :     0.995391
      py      :     1.002474
      dz2     :     0.067307  d :     0.453659
      dxz     :     0.114311
      dyz     :     0.103263
      dx2y2   :     0.069914
      dxy     :     0.098864
      f0      :     0.007328  f :     0.050717
      f+1     :     0.009554
      f-1     :     0.005469
      f+2     :     0.007131
      f-2     :     0.007555
      f+3     :     0.008577
      f-3     :     0.005103
 78 C s       :     2.759839  s :     2.759839
      pz      :     1.009006  p :     3.007276
      px      :     0.985579
      py      :     1.012692
      dz2     :     0.099610  d :     0.432709
      dxz     :     0.093197
      dyz     :     0.089853
      dx2y2   :     0.068539
      dxy     :     0.081509
      f0      :     0.008874  f :     0.048917
      f+1     :     0.010292
      f-1     :     0.005351
      f+2     :     0.008968
      f-2     :     0.006084
      f+3     :     0.003408
      f-3     :     0.005940
 79 C s       :     2.768275  s :     2.768275
      pz      :     0.993944  p :     2.986639
      px      :     0.995963
      py      :     0.996732
      dz2     :     0.092663  d :     0.454954
      dxz     :     0.122643
      dyz     :     0.065298
      dx2y2   :     0.100354
      dxy     :     0.073996
      f0      :     0.008399  f :     0.050681
      f+1     :     0.006959
      f-1     :     0.008546
      f+2     :     0.005906
      f-2     :     0.007992
      f+3     :     0.007900
      f-3     :     0.004978
 80 H s       :     0.808866  s :     0.808866
      pz      :     0.014668  p :     0.063652
      px      :     0.025655
      py      :     0.023329
 81 H s       :     0.815602  s :     0.815602
      pz      :     0.026340  p :     0.058176
      px      :     0.012104
      py      :     0.019732
 82 H s       :     0.814511  s :     0.814511
      pz      :     0.013246  p :     0.063354
      px      :     0.014137
      py      :     0.035971
 83 H s       :     0.809415  s :     0.809415
      pz      :     0.019260  p :     0.068869
      px      :     0.033400
      py      :     0.016209
 84 H s       :     0.808953  s :     0.808953
      pz      :     0.019153  p :     0.060901
      px      :     0.016779
      py      :     0.024968
 85 H s       :     0.806884  s :     0.806884
      pz      :     0.022975  p :     0.064866
      px      :     0.023047
      py      :     0.018843
 86 H s       :     0.810726  s :     0.810726
      pz      :     0.012093  p :     0.059960
      px      :     0.029987
      py      :     0.017880
 87 H s       :     0.811888  s :     0.811888
      pz      :     0.021645  p :     0.071831
      px      :     0.016891
      py      :     0.033294
 88 H s       :     0.813678  s :     0.813678
      pz      :     0.021519  p :     0.056810
      px      :     0.022777
      py      :     0.012514
 89 H s       :     0.813114  s :     0.813114
      pz      :     0.013632  p :     0.061231
      px      :     0.014294
      py      :     0.033305


                      *****************************
                      * 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      6.1918     6.0000    -0.1918     4.0313     3.7142     0.3171
  1 C      6.0888     6.0000    -0.0888     3.9420     3.6295     0.3125
  2 C      6.2139     6.0000    -0.2139     4.0615     3.7418     0.3197
  3 C      6.1483     6.0000    -0.1483     4.0051     3.6869     0.3182
  4 C      6.1578     6.0000    -0.1578     4.0148     3.6984     0.3164
  5 H      0.9129     1.0000     0.0871     0.9864     0.9349     0.0516
  6 H      0.9108     1.0000     0.0892     0.9830     0.9314     0.0516
  7 H      0.9249     1.0000     0.0751     0.9849     0.9301     0.0548
  8 H      0.9731     1.0000     0.0269     1.0243     0.9683     0.0560
  9 H      0.9092     1.0000     0.0908     0.9808     0.9284     0.0523
 10 H      0.9132     1.0000     0.0868     0.9806     0.9277     0.0528
 11 H      0.9171     1.0000     0.0829     0.9872     0.9365     0.0507
 12 H      0.9169     1.0000     0.0831     0.9873     0.9343     0.0530
 13 H      0.9134     1.0000     0.0866     0.9919     0.9423     0.0496
 14 H      0.9185     1.0000     0.0815     0.9863     0.9341     0.0522
 15 C      6.1115     6.0000    -0.1115     4.0001     3.6814     0.3187
 16 C      6.1865     6.0000    -0.1865     4.0158     3.6951     0.3207
 17 C      6.1410     6.0000    -0.1410     3.9883     3.6645     0.3238
 18 C      6.1963     6.0000    -0.1963     4.0238     3.6968     0.3270
 19 C      6.1953     6.0000    -0.1953     4.0190     3.7080     0.3110
 20 H      0.9140     1.0000     0.0860     0.9795     0.9263     0.0532
 21 H      0.9242     1.0000     0.0758     0.9866     0.9366     0.0500
 22 H      0.9265     1.0000     0.0735     0.9899     0.9384     0.0515
 23 H      0.9170     1.0000     0.0830     0.9938     0.9414     0.0524
 24 H      0.9148     1.0000     0.0852     0.9827     0.9312     0.0515
 25 H      0.9037     1.0000     0.0963     0.9699     0.9185     0.0513
 26 H      0.9096     1.0000     0.0904     0.9825     0.9299     0.0526
 27 H      0.9105     1.0000     0.0895     0.9852     0.9321     0.0532
 28 H      0.9084     1.0000     0.0916     0.9780     0.9248     0.0532
 29 H      0.9254     1.0000     0.0746     0.9964     0.9508     0.0456
 30 C      6.1457     6.0000    -0.1457     3.9800     3.6646     0.3154
 31 C      6.1507     6.0000    -0.1507     4.0236     3.7025     0.3210
 32 C      6.1801     6.0000    -0.1801     3.9796     3.6520     0.3276
 33 C      6.2032     6.0000    -0.2032     4.0091     3.6881     0.3211
 34 C      6.1538     6.0000    -0.1538     4.0132     3.7038     0.3094
 35 H      0.9206     1.0000     0.0794     0.9804     0.9262     0.0542
 36 H      0.9248     1.0000     0.0752     0.9856     0.9345     0.0511
 37 H      0.9524     1.0000     0.0476     1.0092     0.9516     0.0576
 38 H      0.9025     1.0000     0.0975     0.9898     0.9386     0.0512
 39 H      0.9158     1.0000     0.0842     0.9787     0.9222     0.0565
 40 H      0.8943     1.0000     0.1057     0.9820     0.9329     0.0491
 41 H      0.9161     1.0000     0.0839     0.9812     0.9289     0.0523
 42 H      0.9065     1.0000     0.0935     0.9839     0.9328     0.0511
 43 H      0.9281     1.0000     0.0719     0.9896     0.9384     0.0512
 44 H      0.9078     1.0000     0.0922     0.9853     0.9342     0.0512
 45 C      6.1601     6.0000    -0.1601     4.0038     3.6870     0.3168
 46 C      6.1110     6.0000    -0.1110     3.9753     3.6587     0.3166
 47 C      6.2066     6.0000    -0.2066     3.9943     3.6645     0.3298
 48 C      6.1322     6.0000    -0.1322     4.0132     3.7001     0.3131
 49 C      6.2053     6.0000    -0.2053     3.9939     3.6705     0.3234
 50 H      0.9217     1.0000     0.0783     0.9863     0.9322     0.0540
 51 H      0.9068     1.0000     0.0932     0.9831     0.9321     0.0509
 52 H      0.9520     1.0000     0.0480     1.0136     0.9583     0.0553
 53 H      0.9183     1.0000     0.0817     0.9914     0.9413     0.0501
 54 H      0.9272     1.0000     0.0728     0.9844     0.9286     0.0558
 55 H      0.8953     1.0000     0.1047     0.9773     0.9263     0.0510
 56 H      0.9232     1.0000     0.0768     0.9976     0.9473     0.0504
 57 H      0.9135     1.0000     0.0865     0.9946     0.9439     0.0508
 58 H      0.9268     1.0000     0.0732     0.9822     0.9253     0.0569
 59 H      0.9027     1.0000     0.0973     0.9777     0.9251     0.0526
 60 C      6.1818     6.0000    -0.1818     4.0005     3.6794     0.3210
 61 C      6.1962     6.0000    -0.1962     3.9798     3.6533     0.3265
 62 C      6.1659     6.0000    -0.1659     4.0224     3.7049     0.3175
 63 C      6.1692     6.0000    -0.1692     4.0273     3.7078     0.3195
 64 C      6.1467     6.0000    -0.1467     3.9849     3.6658     0.3191
 65 H      0.9016     1.0000     0.0984     0.9787     0.9290     0.0497
 66 H      0.9172     1.0000     0.0828     0.9817     0.9302     0.0514
 67 H      0.8995     1.0000     0.1005     0.9799     0.9276     0.0522
 68 H      0.9200     1.0000     0.0800     0.9870     0.9328     0.0541
 69 H      0.9192     1.0000     0.0808     0.9858     0.9350     0.0508
 70 H      0.9114     1.0000     0.0886     0.9847     0.9326     0.0521
 71 H      0.9234     1.0000     0.0766     0.9894     0.9367     0.0527
 72 H      0.9047     1.0000     0.0953     0.9834     0.9333     0.0501
 73 H      0.9283     1.0000     0.0717     0.9991     0.9466     0.0525
 74 H      0.9142     1.0000     0.0858     0.9878     0.9351     0.0527
 75 C      6.2029     6.0000    -0.2029     4.0202     3.6977     0.3225
 76 C      6.1285     6.0000    -0.1285     3.9973     3.6856     0.3117
 77 C      6.1832     6.0000    -0.1832     4.0002     3.6813     0.3189
 78 C      6.1955     6.0000    -0.1955     4.0130     3.6967     0.3163
 79 C      6.1359     6.0000    -0.1359     3.9707     3.6519     0.3187
 80 H      0.9175     1.0000     0.0825     0.9848     0.9315     0.0532
 81 H      0.9023     1.0000     0.0977     0.9831     0.9297     0.0533
 82 H      0.9136     1.0000     0.0864     0.9850     0.9341     0.0510
 83 H      0.9225     1.0000     0.0775     0.9912     0.9412     0.0500
 84 H      0.9277     1.0000     0.0723     0.9875     0.9325     0.0550
 85 H      0.9086     1.0000     0.0914     0.9826     0.9308     0.0518
 86 H      0.9057     1.0000     0.0943     0.9792     0.9266     0.0526
 87 H      0.9182     1.0000     0.0818     0.9928     0.9434     0.0494
 88 H      0.9243     1.0000     0.0757     0.9858     0.9305     0.0553
 89 H      0.9137     1.0000     0.0863     0.9808     0.9283     0.0525

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8992 B(  0-C ,  4-C ) :   0.9187 B(  0-C ,  5-H ) :   0.9524 
B(  0-C ,  6-H ) :   0.9554 B(  1-C ,  2-C ) :   0.9090 B(  1-C ,  7-H ) :   0.9461 
B(  1-C ,  8-H ) :   0.9512 B(  2-C ,  3-C ) :   0.9229 B(  2-C ,  9-H ) :   0.9540 
B(  2-C , 10-H ) :   0.9548 B(  3-C ,  4-C ) :   0.9136 B(  3-C , 11-H ) :   0.9509 
B(  3-C , 12-H ) :   0.9450 B(  4-C , 13-H ) :   0.9542 B(  4-C , 14-H ) :   0.9471 
B( 15-C , 16-C ) :   0.9134 B( 15-C , 19-C ) :   0.9054 B( 15-C , 20-H ) :   0.9429 
B( 15-C , 21-H ) :   0.9581 B( 16-C , 17-C ) :   0.9049 B( 16-C , 22-H ) :   0.9525 
B( 16-C , 23-H ) :   0.9493 B( 17-C , 18-C ) :   0.9114 B( 17-C , 24-H ) :   0.9493 
B( 17-C , 25-H ) :   0.9448 B( 18-C , 19-C ) :   0.9139 B( 18-C , 26-H ) :   0.9466 
B( 18-C , 27-H ) :   0.9512 B( 19-C , 28-H ) :   0.9440 B( 19-C , 29-H ) :   0.9756 
B( 30-C , 31-C ) :   0.9059 B( 30-C , 34-C ) :   0.9050 B( 30-C , 35-H ) :   0.9420 
B( 30-C , 36-H ) :   0.9657 B( 31-C , 32-C ) :   0.9049 B( 31-C , 37-H ) :   0.9674 
B( 31-C , 38-H ) :   0.9465 B( 32-C , 33-C ) :   0.8956 B( 32-C , 39-H ) :   0.9573 
B( 32-C , 40-H ) :   0.9462 B( 33-C , 34-C ) :   0.9133 B( 33-C , 41-H ) :   0.9514 
B( 33-C , 42-H ) :   0.9551 B( 34-C , 43-H ) :   0.9661 B( 34-C , 44-H ) :   0.9467 
B( 45-C , 46-C ) :   0.9130 B( 45-C , 49-C ) :   0.9016 B( 45-C , 50-H ) :   0.9498 
B( 45-C , 51-H ) :   0.9452 B( 46-C , 47-C ) :   0.8837 B( 46-C , 52-H ) :   0.9594 
B( 46-C , 53-H ) :   0.9524 B( 47-C , 48-C ) :   0.9117 B( 47-C , 54-H ) :   0.9575 
B( 47-C , 55-H ) :   0.9380 B( 48-C , 49-C ) :   0.9087 B( 48-C , 56-H ) :   0.9596 
B( 48-C , 57-H ) :   0.9462 B( 49-C , 58-H ) :   0.9461 B( 49-C , 59-H ) :   0.9497 
B( 60-C , 61-C ) :   0.9017 B( 60-C , 64-C ) :   0.8985 B( 60-C , 65-H ) :   0.9545 
B( 60-C , 66-H ) :   0.9540 B( 61-C , 62-C ) :   0.9036 B( 61-C , 67-H ) :   0.9446 
B( 61-C , 68-H ) :   0.9531 B( 62-C , 63-C ) :   0.9214 B( 62-C , 69-H ) :   0.9589 
B( 62-C , 70-H ) :   0.9541 B( 63-C , 64-C ) :   0.9185 B( 63-C , 71-H ) :   0.9542 
B( 63-C , 72-H ) :   0.9452 B( 64-C , 73-H ) :   0.9548 B( 64-C , 74-H ) :   0.9493 
B( 75-C , 76-C ) :   0.9142 B( 75-C , 79-C ) :   0.9077 B( 75-C , 80-H ) :   0.9557 
B( 75-C , 81-H ) :   0.9430 B( 76-C , 77-C ) :   0.9069 B( 76-C , 82-H ) :   0.9454 
B( 76-C , 83-H ) :   0.9600 B( 77-C , 78-C ) :   0.9114 B( 77-C , 84-H ) :   0.9510 
B( 77-C , 85-H ) :   0.9536 B( 78-C , 79-C ) :   0.9012 B( 78-C , 86-H ) :   0.9441 
B( 78-C , 87-H ) :   0.9573 B( 79-C , 88-H ) :   0.9485 B( 79-C , 89-H ) :   0.9518 



                *******************************************
                * 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 :   -0.232131
   1 C :   -0.156086
   2 C :   -0.250750
   3 C :   -0.200757
   4 C :   -0.209736
   5 H :    0.109987
   6 H :    0.113309
   7 H :    0.099399
   8 H :    0.057704
   9 H :    0.115635
  10 H :    0.110582
  11 H :    0.106648
  12 H :    0.107363
  13 H :    0.112703
  14 H :    0.105746
  15 C :   -0.169948
  16 C :   -0.235283
  17 C :   -0.209242
  18 C :   -0.235484
  19 C :   -0.246133
  20 H :    0.111681
  21 H :    0.100600
  22 H :    0.101638
  23 H :    0.112999
  24 H :    0.107415
  25 H :    0.122630
  26 H :    0.114369
  27 H :    0.114053
  28 H :    0.119156
  29 H :    0.106093
  30 C :   -0.196547
  31 C :   -0.205060
  32 C :   -0.229217
  33 C :   -0.252415
  34 C :   -0.203055
  35 H :    0.102156
  36 H :    0.100998
  37 H :    0.082853
  38 H :    0.119818
  39 H :    0.110174
  40 H :    0.126156
  41 H :    0.110048
  42 H :    0.117893
  43 H :    0.098472
  44 H :    0.117999
  45 C :   -0.206278
  46 C :   -0.173054
  47 C :   -0.251427
  48 C :   -0.190507
  49 C :   -0.245054
  50 H :    0.101975
  51 H :    0.116168
  52 H :    0.078198
  53 H :    0.108208
  54 H :    0.100387
  55 H :    0.124081
  56 H :    0.105750
  57 H :    0.110106
  58 H :    0.099891
  59 H :    0.119181
  60 C :   -0.237241
  61 C :   -0.239962
  62 C :   -0.216539
  63 C :   -0.217344
  64 C :   -0.201906
  65 H :    0.123599
  66 H :    0.109486
  67 H :    0.121527
  68 H :    0.105230
  69 H :    0.106142
  70 H :    0.113580
  71 H :    0.103109
  72 H :    0.116731
  73 H :    0.101935
  74 H :    0.110066
  75 C :   -0.242509
  76 C :   -0.188799
  77 C :   -0.227173
  78 C :   -0.244946
  79 C :   -0.191813
  80 H :    0.107284
  81 H :    0.119382
  82 H :    0.110263
  83 H :    0.103856
  84 H :    0.100294
  85 H :    0.114167
  86 H :    0.118361
  87 H :    0.109332
  88 H :    0.101704
  89 H :    0.110125
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.264595
   1 C :   -0.280333
   2 C :   -0.278645
   3 C :   -0.257434
   4 C :   -0.256351
   5 H :    0.130323
   6 H :    0.136119
   7 H :    0.147919
   8 H :    0.140105
   9 H :    0.137519
  10 H :    0.136920
  11 H :    0.129176
  12 H :    0.136561
  13 H :    0.123719
  14 H :    0.133805
  15 C :   -0.262267
  16 C :   -0.269690
  17 C :   -0.267452
  18 C :   -0.248883
  19 C :   -0.266596
  20 H :    0.139674
  21 H :    0.127301
  22 H :    0.131234
  23 H :    0.131307
  24 H :    0.133509
  25 H :    0.125910
  26 H :    0.133379
  27 H :    0.134326
  28 H :    0.140571
  29 H :    0.102153
  30 C :   -0.280186
  31 C :   -0.269447
  32 C :   -0.258264
  33 C :   -0.254891
  34 C :   -0.277449
  35 H :    0.136896
  36 H :    0.131570
  37 H :    0.156386
  38 H :    0.133877
  39 H :    0.144896
  40 H :    0.123406
  41 H :    0.123885
  42 H :    0.131570
  43 H :    0.132293
  44 H :    0.136059
  45 C :   -0.272857
  46 C :   -0.266176
  47 C :   -0.257026
  48 C :   -0.261731
  49 C :   -0.285600
  50 H :    0.144274
  51 H :    0.130869
  52 H :    0.134036
  53 H :    0.127989
  54 H :    0.140411
  55 H :    0.126040
  56 H :    0.131626
  57 H :    0.131515
  58 H :    0.143757
  59 H :    0.135458
  60 C :   -0.273158
  61 C :   -0.279290
  62 C :   -0.273743
  63 C :   -0.251842
  64 C :   -0.270642
  65 H :    0.137489
  66 H :    0.132136
  67 H :    0.133346
  68 H :    0.144065
  69 H :    0.127896
  70 H :    0.132918
  71 H :    0.134586
  72 H :    0.127269
  73 H :    0.131062
  74 H :    0.135725
  75 C :   -0.264011
  76 C :   -0.267359
  77 C :   -0.276161
  78 C :   -0.268736
  79 C :   -0.281225
  80 H :    0.137684
  81 H :    0.136943
  82 H :    0.131603
  83 H :    0.130723
  84 H :    0.141628
  85 H :    0.137515
  86 H :    0.139248
  87 H :    0.125023
  88 H :    0.141246
  89 H :    0.135591

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.766312  s :     2.766312
      pz      :     1.003959  p :     3.017599
      px      :     0.999572
      py      :     1.014068
      dz2     :     0.117177  d :     0.432067
      dxz     :     0.080042
      dyz     :     0.033116
      dx2y2   :     0.118413
      dxy     :     0.083319
      f0      :     0.005645  f :     0.048616
      f+1     :     0.007149
      f-1     :     0.004063
      f+2     :     0.007166
      f-2     :     0.009210
      f+3     :     0.007592
      f-3     :     0.007791
  1 C s       :     2.758533  s :     2.758533
      pz      :     1.012731  p :     3.019324
      px      :     0.992116
      py      :     1.014477
      dz2     :     0.091840  d :     0.449731
      dxz     :     0.103007
      dyz     :     0.090780
      dx2y2   :     0.058999
      dxy     :     0.105105
      f0      :     0.009065  f :     0.052745
      f+1     :     0.010062
      f-1     :     0.005637
      f+2     :     0.007795
      f-2     :     0.006978
      f+3     :     0.007621
      f-3     :     0.005589
  2 C s       :     2.765302  s :     2.765302
      pz      :     1.006130  p :     3.017430
      px      :     0.998881
      py      :     1.012419
      dz2     :     0.107183  d :     0.445139
      dxz     :     0.114021
      dyz     :     0.056047
      dx2y2   :     0.104896
      dxy     :     0.062991
      f0      :     0.007662  f :     0.050775
      f+1     :     0.008656
      f-1     :     0.007394
      f+2     :     0.006573
      f-2     :     0.006894
      f+3     :     0.005017
      f-3     :     0.008579
  3 C s       :     2.778723  s :     2.778723
      pz      :     1.001354  p :     3.012661
      px      :     0.995521
      py      :     1.015786
      dz2     :     0.071112  d :     0.419364
      dxz     :     0.093053
      dyz     :     0.099187
      dx2y2   :     0.073621
      dxy     :     0.082391
      f0      :     0.009103  f :     0.046686
      f+1     :     0.007529
      f-1     :     0.005073
      f+2     :     0.008127
      f-2     :     0.004663
      f+3     :     0.006927
      f-3     :     0.005263
  4 C s       :     2.772590  s :     2.772590
      pz      :     1.002366  p :     3.021731
      px      :     0.994717
      py      :     1.024648
      dz2     :     0.091990  d :     0.415913
      dxz     :     0.087284
      dyz     :     0.084873
      dx2y2   :     0.054878
      dxy     :     0.096890
      f0      :     0.007573  f :     0.046117
      f+1     :     0.010098
      f-1     :     0.004826
      f+2     :     0.007824
      f-2     :     0.005140
      f+3     :     0.005583
      f-3     :     0.005073
  5 H s       :     0.803661  s :     0.803661
      pz      :     0.036509  p :     0.066016
      px      :     0.014516
      py      :     0.014991
  6 H s       :     0.798537  s :     0.798537
      pz      :     0.015629  p :     0.065344
      px      :     0.014379
      py      :     0.035336
  7 H s       :     0.792764  s :     0.792764
      pz      :     0.014738  p :     0.059317
      px      :     0.021815
      py      :     0.022764
  8 H s       :     0.793033  s :     0.793033
      pz      :     0.024900  p :     0.066863
      px      :     0.018885
      py      :     0.023078
  9 H s       :     0.799167  s :     0.799167
      pz      :     0.029308  p :     0.063314
      px      :     0.018634
      py      :     0.015372
 10 H s       :     0.800339  s :     0.800339
      pz      :     0.013259  p :     0.062742
      px      :     0.014306
      py      :     0.035176
 11 H s       :     0.803451  s :     0.803451
      pz      :     0.024291  p :     0.067373
      px      :     0.015134
      py      :     0.027949
 12 H s       :     0.801710  s :     0.801710
      pz      :     0.015145  p :     0.061729
      px      :     0.018380
      py      :     0.028204
 13 H s       :     0.805030  s :     0.805030
      pz      :     0.016704  p :     0.071251
      px      :     0.029124
      py      :     0.025424
 14 H s       :     0.802423  s :     0.802423
      pz      :     0.019871  p :     0.063772
      px      :     0.016389
      py      :     0.027512
 15 C s       :     2.764549  s :     2.764549
      pz      :     0.999023  p :     3.017851
      px      :     1.010087
      py      :     1.008741
      dz2     :     0.067460  d :     0.429868
      dxz     :     0.095522
      dyz     :     0.107046
      dx2y2   :     0.066502
      dxy     :     0.093339
      f0      :     0.005943  f :     0.049999
      f+1     :     0.008682
      f-1     :     0.007841
      f+2     :     0.005938
      f-2     :     0.007543
      f+3     :     0.007162
      f-3     :     0.006889
 16 C s       :     2.768122  s :     2.768122
      pz      :     1.013861  p :     3.026887
      px      :     1.007063
      py      :     1.005963
      dz2     :     0.100670  d :     0.425597
      dxz     :     0.052993
      dyz     :     0.081624
      dx2y2   :     0.087872
      dxy     :     0.102438
      f0      :     0.004474  f :     0.049085
      f+1     :     0.007342
      f-1     :     0.006265
      f+2     :     0.009721
      f-2     :     0.005993
      f+3     :     0.007236
      f-3     :     0.008053
 17 C s       :     2.778451  s :     2.778451
      pz      :     1.016195  p :     3.031384
      px      :     1.003033
      py      :     1.012156
      dz2     :     0.064404  d :     0.411145
      dxz     :     0.065560
      dyz     :     0.102464
      dx2y2   :     0.101413
      dxy     :     0.077304
      f0      :     0.004832  f :     0.046473
      f+1     :     0.004992
      f-1     :     0.008041
      f+2     :     0.007468
      f-2     :     0.005226
      f+3     :     0.009345
      f-3     :     0.006568
 18 C s       :     2.787824  s :     2.787824
      pz      :     1.009879  p :     3.014020
      px      :     1.003248
      py      :     1.000893
      dz2     :     0.064507  d :     0.402284
      dxz     :     0.074723
      dyz     :     0.089981
      dx2y2   :     0.072870
      dxy     :     0.100202
      f0      :     0.004620  f :     0.044755
      f+1     :     0.006456
      f-1     :     0.006375
      f+2     :     0.005003
      f-2     :     0.007327
      f+3     :     0.006186
      f-3     :     0.008787
 19 C s       :     2.746903  s :     2.746903
      pz      :     1.040623  p :     3.040454
      px      :     0.998624
      py      :     1.001208
      dz2     :     0.107444  d :     0.428988
      dxz     :     0.036966
      dyz     :     0.078543
      dx2y2   :     0.118697
      dxy     :     0.087338
      f0      :     0.007105  f :     0.050251
      f+1     :     0.004357
      f-1     :     0.006207
      f+2     :     0.006766
      f-2     :     0.008516
      f+3     :     0.008986
      f-3     :     0.008314
 20 H s       :     0.798246  s :     0.798246
      pz      :     0.024819  p :     0.062080
      px      :     0.017806
      py      :     0.019455
 21 H s       :     0.801604  s :     0.801604
      pz      :     0.025142  p :     0.071095
      px      :     0.023280
      py      :     0.022673
 22 H s       :     0.802069  s :     0.802069
      pz      :     0.032927  p :     0.066697
      px      :     0.018497
      py      :     0.015273
 23 H s       :     0.802174  s :     0.802174
      pz      :     0.014897  p :     0.066519
      px      :     0.032692
      py      :     0.018929
 24 H s       :     0.801197  s :     0.801197
      pz      :     0.028667  p :     0.065294
      px      :     0.015156
      py      :     0.021471
 25 H s       :     0.806830  s :     0.806830
      pz      :     0.018375  p :     0.067260
      px      :     0.033155
      py      :     0.015730
 26 H s       :     0.803226  s :     0.803226
      pz      :     0.017728  p :     0.063396
      px      :     0.023778
      py      :     0.021890
 27 H s       :     0.803371  s :     0.803371
      pz      :     0.028477  p :     0.062303
      px      :     0.016066
      py      :     0.017760
 28 H s       :     0.798800  s :     0.798800
      pz      :     0.014599  p :     0.060629
      px      :     0.033539
      py      :     0.012491
 29 H s       :     0.806824  s :     0.806824
      pz      :     0.042102  p :     0.091024
      px      :     0.024551
      py      :     0.024371
 30 C s       :     2.761322  s :     2.761322
      pz      :     1.006280  p :     3.005192
      px      :     0.988635
      py      :     1.010276
      dz2     :     0.096666  d :     0.461061
      dxz     :     0.099100
      dyz     :     0.063902
      dx2y2   :     0.086560
      dxy     :     0.114833
      f0      :     0.005977  f :     0.052611
      f+1     :     0.005904
      f-1     :     0.007455
      f+2     :     0.007867
      f-2     :     0.008069
      f+3     :     0.009104
      f-3     :     0.008235
 31 C s       :     2.770497  s :     2.770497
      pz      :     1.022746  p :     3.021597
      px      :     1.004319
      py      :     0.994532
      dz2     :     0.049170  d :     0.428891
      dxz     :     0.072571
      dyz     :     0.097551
      dx2y2   :     0.113509
      dxy     :     0.096090
      f0      :     0.004380  f :     0.048463
      f+1     :     0.004998
      f-1     :     0.005063
      f+2     :     0.008542
      f-2     :     0.005061
      f+3     :     0.007874
      f-3     :     0.012546
 32 C s       :     2.778518  s :     2.778518
      pz      :     1.027482  p :     3.023642
      px      :     0.988978
      py      :     1.007182
      dz2     :     0.043758  d :     0.410607
      dxz     :     0.110591
      dyz     :     0.070331
      dx2y2   :     0.088961
      dxy     :     0.096967
      f0      :     0.003839  f :     0.045498
      f+1     :     0.005852
      f-1     :     0.006143
      f+2     :     0.005839
      f-2     :     0.005886
      f+3     :     0.008055
      f-3     :     0.009884
 33 C s       :     2.768928  s :     2.768928
      pz      :     1.037304  p :     3.028601
      px      :     0.994410
      py      :     0.996888
      dz2     :     0.048812  d :     0.412410
      dxz     :     0.064001
      dyz     :     0.107636
      dx2y2   :     0.098410
      dxy     :     0.093551
      f0      :     0.004345  f :     0.044952
      f+1     :     0.004520
      f-1     :     0.004756
      f+2     :     0.006548
      f-2     :     0.007167
      f+3     :     0.010301
      f-3     :     0.007314
 34 C s       :     2.751029  s :     2.751029
      pz      :     1.029094  p :     3.022485
      px      :     0.989010
      py      :     1.004381
      dz2     :     0.096189  d :     0.451889
      dxz     :     0.059038
      dyz     :     0.086778
      dx2y2   :     0.091672
      dxy     :     0.118211
      f0      :     0.004725  f :     0.052046
      f+1     :     0.004693
      f-1     :     0.009418
      f+2     :     0.005971
      f-2     :     0.008713
      f+3     :     0.008886
      f-3     :     0.009640
 35 H s       :     0.804463  s :     0.804463
      pz      :     0.029806  p :     0.058641
      px      :     0.015382
      py      :     0.013454
 36 H s       :     0.799116  s :     0.799116
      pz      :     0.020812  p :     0.069314
      px      :     0.021361
      py      :     0.027140
 37 H s       :     0.782373  s :     0.782373
      pz      :     0.022457  p :     0.061241
      px      :     0.013377
      py      :     0.025407
 38 H s       :     0.801347  s :     0.801347
      pz      :     0.031232  p :     0.064775
      px      :     0.015882
      py      :     0.017661
 39 H s       :     0.795230  s :     0.795230
      pz      :     0.027942  p :     0.059874
      px      :     0.019184
      py      :     0.012748
 40 H s       :     0.806016  s :     0.806016
      pz      :     0.026965  p :     0.070578
      px      :     0.025885
      py      :     0.017728
 41 H s       :     0.807467  s :     0.807467
      pz      :     0.032577  p :     0.068648
      px      :     0.015187
      py      :     0.020883
 42 H s       :     0.797416  s :     0.797416
      pz      :     0.026268  p :     0.071014
      px      :     0.016029
      py      :     0.028718
 43 H s       :     0.795353  s :     0.795353
      pz      :     0.032491  p :     0.072354
      px      :     0.017656
      py      :     0.022207
 44 H s       :     0.798470  s :     0.798470
      pz      :     0.016390  p :     0.065471
      px      :     0.029173
      py      :     0.019908
 45 C s       :     2.772501  s :     2.772501
      pz      :     1.009413  p :     3.021715
      px      :     0.998885
      py      :     1.013418
      dz2     :     0.088801  d :     0.429083
      dxz     :     0.106788
      dyz     :     0.090320
      dx2y2   :     0.069998
      dxy     :     0.073176
      f0      :     0.010625  f :     0.049557
      f+1     :     0.009271
      f-1     :     0.006416
      f+2     :     0.005951
      f-2     :     0.005571
      f+3     :     0.005264
      f-3     :     0.006460
 46 C s       :     2.772333  s :     2.772333
      pz      :     1.004116  p :     3.026542
      px      :     0.996190
      py      :     1.026236
      dz2     :     0.077563  d :     0.419805
      dxz     :     0.108249
      dyz     :     0.074968
      dx2y2   :     0.071454
      dxy     :     0.087572
      f0      :     0.010315  f :     0.047496
      f+1     :     0.008469
      f-1     :     0.004350
      f+2     :     0.006541
      f-2     :     0.006103
      f+3     :     0.005745
      f-3     :     0.005973
 47 C s       :     2.796766  s :     2.796766
      pz      :     0.998006  p :     3.013850
      px      :     0.992733
      py      :     1.023111
      dz2     :     0.104903  d :     0.401486
      dxz     :     0.088293
      dyz     :     0.068203
      dx2y2   :     0.044414
      dxy     :     0.095672
      f0      :     0.006643  f :     0.044924
      f+1     :     0.009239
      f-1     :     0.008527
      f+2     :     0.006925
      f-2     :     0.005154
      f+3     :     0.005768
      f-3     :     0.002667
 48 C s       :     2.772149  s :     2.772149
      pz      :     1.003217  p :     3.027388
      px      :     0.996269
      py      :     1.027902
      dz2     :     0.091544  d :     0.415635
      dxz     :     0.094391
      dyz     :     0.059065
      dx2y2   :     0.103401
      dxy     :     0.067234
      f0      :     0.004757  f :     0.046559
      f+1     :     0.010949
      f-1     :     0.005063
      f+2     :     0.006262
      f-2     :     0.006985
      f+3     :     0.004369
      f-3     :     0.008175
 49 C s       :     2.777457  s :     2.777457
      pz      :     1.011345  p :     3.013817
      px      :     0.990182
      py      :     1.012290
      dz2     :     0.117649  d :     0.444157
      dxz     :     0.103978
      dyz     :     0.071747
      dx2y2   :     0.038580
      dxy     :     0.112203
      f0      :     0.007300  f :     0.050168
      f+1     :     0.012104
      f-1     :     0.009321
      f+2     :     0.006568
      f-2     :     0.005406
      f+3     :     0.006321
      f-3     :     0.003149
 50 H s       :     0.796406  s :     0.796406
      pz      :     0.014276  p :     0.059319
      px      :     0.014528
      py      :     0.030515
 51 H s       :     0.802814  s :     0.802814
      pz      :     0.022704  p :     0.066317
      px      :     0.017821
      py      :     0.025792
 52 H s       :     0.799851  s :     0.799851
      pz      :     0.017380  p :     0.066114
      px      :     0.018190
      py      :     0.030544
 53 H s       :     0.799955  s :     0.799955
      pz      :     0.022779  p :     0.072056
      px      :     0.019326
      py      :     0.029950
 54 H s       :     0.800332  s :     0.800332
      pz      :     0.013410  p :     0.059256
      px      :     0.021318
      py      :     0.024528
 55 H s       :     0.809894  s :     0.809894
      pz      :     0.014224  p :     0.064065
      px      :     0.018209
      py      :     0.031633
 56 H s       :     0.798545  s :     0.798545
      pz      :     0.016801  p :     0.069829
      px      :     0.015769
      py      :     0.037258
 57 H s       :     0.800644  s :     0.800644
      pz      :     0.031308  p :     0.067841
      px      :     0.015416
      py      :     0.021117
 58 H s       :     0.799922  s :     0.799922
      pz      :     0.012306  p :     0.056320
      px      :     0.018553
      py      :     0.025460
 59 H s       :     0.802537  s :     0.802537
      pz      :     0.013603  p :     0.062005
      px      :     0.021246
      py      :     0.027155
 60 C s       :     2.765299  s :     2.765299
      pz      :     1.020152  p :     3.034835
      px      :     1.016930
      py      :     0.997753
      dz2     :     0.091764  d :     0.424605
      dxz     :     0.095339
      dyz     :     0.071911
      dx2y2   :     0.062438
      dxy     :     0.103154
      f0      :     0.007101  f :     0.048419
      f+1     :     0.006961
      f-1     :     0.007590
      f+2     :     0.007696
      f-2     :     0.006662
      f+3     :     0.006327
      f-3     :     0.006081
 61 C s       :     2.780894  s :     2.780894
      pz      :     1.031081  p :     3.028925
      px      :     1.002221
      py      :     0.995623
      dz2     :     0.082443  d :     0.421643
      dxz     :     0.063237
      dyz     :     0.108329
      dx2y2   :     0.100287
      dxy     :     0.067346
      f0      :     0.007138  f :     0.047828
      f+1     :     0.006729
      f-1     :     0.006674
      f+2     :     0.005070
      f-2     :     0.010395
      f+3     :     0.005742
      f-3     :     0.006079
 62 C s       :     2.769053  s :     2.769053
      pz      :     1.023091  p :     3.023386
      px      :     1.001519
      py      :     0.998776
      dz2     :     0.091038  d :     0.433433
      dxz     :     0.115313
      dyz     :     0.059148
      dx2y2   :     0.114080
      dxy     :     0.053853
      f0      :     0.008098  f :     0.047871
      f+1     :     0.006149
      f-1     :     0.007068
      f+2     :     0.007135
      f-2     :     0.006860
      f+3     :     0.006081
      f-3     :     0.006480
 63 C s       :     2.778674  s :     2.778674
      pz      :     1.013881  p :     3.017176
      px      :     1.002915
      py      :     1.000379
      dz2     :     0.096497  d :     0.410765
      dxz     :     0.050618
      dyz     :     0.062951
      dx2y2   :     0.092028
      dxy     :     0.108671
      f0      :     0.006948  f :     0.045227
      f+1     :     0.003580
      f-1     :     0.004215
      f+2     :     0.007894
      f-2     :     0.006297
      f+3     :     0.009017
      f-3     :     0.007276
 64 C s       :     2.770391  s :     2.770391
      pz      :     1.012573  p :     3.019200
      px      :     1.011918
      py      :     0.994709
      dz2     :     0.095840  d :     0.432080
      dxz     :     0.066305
      dyz     :     0.108535
      dx2y2   :     0.073356
      dxy     :     0.088043
      f0      :     0.007335  f :     0.048971
      f+1     :     0.005699
      f-1     :     0.009454
      f+2     :     0.006312
      f-2     :     0.006895
      f+3     :     0.006164
      f-3     :     0.007112
 65 H s       :     0.795804  s :     0.795804
      pz      :     0.028982  p :     0.066708
      px      :     0.022901
      py      :     0.014824
 66 H s       :     0.796933  s :     0.796933
      pz      :     0.017146  p :     0.070931
      px      :     0.024316
      py      :     0.029469
 67 H s       :     0.805428  s :     0.805428
      pz      :     0.013752  p :     0.061226
      px      :     0.035138
      py      :     0.012336
 68 H s       :     0.792461  s :     0.792461
      pz      :     0.024846  p :     0.063474
      px      :     0.016468
      py      :     0.022161
 69 H s       :     0.800790  s :     0.800790
      pz      :     0.025071  p :     0.071314
      px      :     0.029312
      py      :     0.016930
 70 H s       :     0.803498  s :     0.803498
      pz      :     0.013883  p :     0.063584
      px      :     0.014308
      py      :     0.035393
 71 H s       :     0.799550  s :     0.799550
      pz      :     0.036534  p :     0.065864
      px      :     0.014266
      py      :     0.015064
 72 H s       :     0.805382  s :     0.805382
      pz      :     0.017614  p :     0.067349
      px      :     0.030175
      py      :     0.019561
 73 H s       :     0.802924  s :     0.802924
      pz      :     0.027479  p :     0.066014
      px      :     0.017905
      py      :     0.020630
 74 H s       :     0.801573  s :     0.801573
      pz      :     0.014121  p :     0.062701
      px      :     0.031745
      py      :     0.016835
 75 C s       :     2.783623  s :     2.783623
      pz      :     0.987645  p :     3.018311
      px      :     1.016168
      py      :     1.014498
      dz2     :     0.089539  d :     0.415508
      dxz     :     0.071853
      dyz     :     0.100655
      dx2y2   :     0.065066
      dxy     :     0.088395
      f0      :     0.008748  f :     0.046570
      f+1     :     0.006887
      f-1     :     0.006163
      f+2     :     0.005545
      f-2     :     0.005911
      f+3     :     0.006944
      f-3     :     0.006373
 76 C s       :     2.765930  s :     2.765930
      pz      :     0.995843  p :     3.024526
      px      :     1.017720
      py      :     1.010963
      dz2     :     0.103223  d :     0.426736
      dxz     :     0.094351
      dyz     :     0.080894
      dx2y2   :     0.109261
      dxy     :     0.039008
      f0      :     0.007460  f :     0.050167
      f+1     :     0.007457
      f-1     :     0.009042
      f+2     :     0.007799
      f-2     :     0.009430
      f+3     :     0.003980
      f-3     :     0.004999
 77 C s       :     2.768384  s :     2.768384
      pz      :     0.999529  p :     3.012484
      px      :     0.999518
      py      :     1.013437
      dz2     :     0.068384  d :     0.444885
      dxz     :     0.110644
      dyz     :     0.099584
      dx2y2   :     0.071435
      dxy     :     0.094838
      f0      :     0.007259  f :     0.050408
      f+1     :     0.009602
      f-1     :     0.005487
      f+2     :     0.007227
      f-2     :     0.007216
      f+3     :     0.008544
      f-3     :     0.005073
 78 C s       :     2.765646  s :     2.765646
      pz      :     1.012892  p :     3.031613
      px      :     0.993624
      py      :     1.025097
      dz2     :     0.098338  d :     0.422786
      dxz     :     0.090841
      dyz     :     0.088446
      dx2y2   :     0.066904
      dxy     :     0.078258
      f0      :     0.008864  f :     0.048691
      f+1     :     0.010248
      f-1     :     0.005419
      f+2     :     0.008922
      f-2     :     0.006019
      f+3     :     0.003457
      f-3     :     0.005763
 79 C s       :     2.773817  s :     2.773817
      pz      :     1.000932  p :     3.011720
      px      :     1.002945
      py      :     1.007844
      dz2     :     0.090737  d :     0.445280
      dxz     :     0.118570
      dyz     :     0.065904
      dx2y2   :     0.099005
      dxy     :     0.071064
      f0      :     0.008461  f :     0.050408
      f+1     :     0.006784
      f-1     :     0.008555
      f+2     :     0.005843
      f-2     :     0.008013
      f+3     :     0.007851
      f-3     :     0.004902
 80 H s       :     0.797413  s :     0.797413
      pz      :     0.015267  p :     0.064903
      px      :     0.026026
      py      :     0.023609
 81 H s       :     0.803776  s :     0.803776
      pz      :     0.026452  p :     0.059280
      px      :     0.012698
      py      :     0.020131
 82 H s       :     0.803780  s :     0.803780
      pz      :     0.013908  p :     0.064617
      px      :     0.014763
      py      :     0.035946
 83 H s       :     0.799027  s :     0.799027
      pz      :     0.019813  p :     0.070250
      px      :     0.033596
      py      :     0.016842
 84 H s       :     0.796028  s :     0.796028
      pz      :     0.019797  p :     0.062344
      px      :     0.017309
      py      :     0.025239
 85 H s       :     0.796445  s :     0.796445
      pz      :     0.023331  p :     0.066040
      px      :     0.023247
      py      :     0.019462
 86 H s       :     0.799631  s :     0.799631
      pz      :     0.012740  p :     0.061121
      px      :     0.029962
      py      :     0.018418
 87 H s       :     0.801721  s :     0.801721
      pz      :     0.022200  p :     0.073256
      px      :     0.017583
      py      :     0.033473
 88 H s       :     0.800629  s :     0.800629
      pz      :     0.021956  p :     0.058125
      px      :     0.023102
      py      :     0.013067
 89 H s       :     0.801968  s :     0.801968
      pz      :     0.014241  p :     0.062441
      px      :     0.014895
      py      :     0.033304


                      *****************************
                      * 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      6.2321     6.0000    -0.2321     4.0116     3.6988     0.3128
  1 C      6.1561     6.0000    -0.1561     3.9579     3.6497     0.3082
  2 C      6.2507     6.0000    -0.2507     4.0386     3.7235     0.3151
  3 C      6.2008     6.0000    -0.2008     3.9901     3.6758     0.3143
  4 C      6.2097     6.0000    -0.2097     4.0014     3.6890     0.3125
  5 H      0.8900     1.0000     0.1100     0.9795     0.9290     0.0505
  6 H      0.8867     1.0000     0.1133     0.9743     0.9237     0.0505
  7 H      0.9006     1.0000     0.0994     0.9773     0.9237     0.0537
  8 H      0.9423     1.0000     0.0577     1.0176     0.9631     0.0545
  9 H      0.8844     1.0000     0.1156     0.9722     0.9209     0.0513
 10 H      0.8894     1.0000     0.1106     0.9727     0.9208     0.0518
 11 H      0.8934     1.0000     0.1066     0.9794     0.9296     0.0497
 12 H      0.8926     1.0000     0.1074     0.9787     0.9268     0.0519
 13 H      0.8873     1.0000     0.1127     0.9816     0.9331     0.0485
 14 H      0.8943     1.0000     0.1057     0.9784     0.9271     0.0513
 15 C      6.1699     6.0000    -0.1699     3.9694     3.6548     0.3146
 16 C      6.2353     6.0000    -0.2353     3.9838     3.6674     0.3163
 17 C      6.2092     6.0000    -0.2092     3.9878     3.6682     0.3196
 18 C      6.2355     6.0000    -0.2355     3.9836     3.6608     0.3228
 19 C      6.2461     6.0000    -0.2461     3.9926     3.6859     0.3067
 20 H      0.8883     1.0000     0.1117     0.9762     0.9243     0.0520
 21 H      0.8994     1.0000     0.1006     0.9843     0.9355     0.0488
 22 H      0.8984     1.0000     0.1016     0.9836     0.9333     0.0503
 23 H      0.8870     1.0000     0.1130     0.9851     0.9341     0.0510
 24 H      0.8926     1.0000     0.1074     0.9772     0.9269     0.0504
 25 H      0.8774     1.0000     0.1226     0.9675     0.9175     0.0501
 26 H      0.8856     1.0000     0.1144     0.9754     0.9239     0.0515
 27 H      0.8859     1.0000     0.1141     0.9782     0.9262     0.0520
 28 H      0.8808     1.0000     0.1192     0.9714     0.9194     0.0520
 29 H      0.8939     1.0000     0.1061     0.9865     0.9421     0.0443
 30 C      6.1965     6.0000    -0.1965     3.9683     3.6571     0.3111
 31 C      6.2051     6.0000    -0.2051     4.0143     3.6975     0.3168
 32 C      6.2292     6.0000    -0.2292     3.9814     3.6582     0.3232
 33 C      6.2524     6.0000    -0.2524     4.0013     3.6843     0.3169
 34 C      6.2031     6.0000    -0.2031     3.9961     3.6907     0.3054
 35 H      0.8978     1.0000     0.1022     0.9732     0.9201     0.0532
 36 H      0.8990     1.0000     0.1010     0.9788     0.9288     0.0500
 37 H      0.9171     1.0000     0.0829     0.9971     0.9411     0.0560
 38 H      0.8802     1.0000     0.1198     0.9806     0.9304     0.0502
 39 H      0.8898     1.0000     0.1102     0.9700     0.9148     0.0552
 40 H      0.8738     1.0000     0.1262     0.9745     0.9264     0.0481
 41 H      0.8900     1.0000     0.1100     0.9742     0.9230     0.0511
 42 H      0.8821     1.0000     0.1179     0.9725     0.9224     0.0501
 43 H      0.9015     1.0000     0.0985     0.9810     0.9309     0.0501
 44 H      0.8820     1.0000     0.1180     0.9757     0.9257     0.0501
 45 C      6.2063     6.0000    -0.2063     3.9846     3.6720     0.3126
 46 C      6.1731     6.0000    -0.1731     3.9664     3.6537     0.3127
 47 C      6.2514     6.0000    -0.2514     3.9782     3.6527     0.3255
 48 C      6.1905     6.0000    -0.1905     3.9962     3.6869     0.3093
 49 C      6.2451     6.0000    -0.2451     3.9786     3.6600     0.3187
 50 H      0.8980     1.0000     0.1020     0.9784     0.9253     0.0531
 51 H      0.8838     1.0000     0.1162     0.9774     0.9276     0.0498
 52 H      0.9218     1.0000     0.0782     1.0067     0.9527     0.0540
 53 H      0.8918     1.0000     0.1082     0.9822     0.9333     0.0489
 54 H      0.8996     1.0000     0.1004     0.9762     0.9215     0.0547
 55 H      0.8759     1.0000     0.1241     0.9727     0.9226     0.0501
 56 H      0.8942     1.0000     0.1058     0.9891     0.9399     0.0492
 57 H      0.8899     1.0000     0.1101     0.9855     0.9358     0.0497
 58 H      0.9001     1.0000     0.0999     0.9737     0.9179     0.0558
 59 H      0.8808     1.0000     0.1192     0.9717     0.9201     0.0516
 60 C      6.2372     6.0000    -0.2372     3.9986     3.6819     0.3167
 61 C      6.2400     6.0000    -0.2400     3.9796     3.6577     0.3220
 62 C      6.2165     6.0000    -0.2165     4.0042     3.6907     0.3134
 63 C      6.2173     6.0000    -0.2173     4.0074     3.6918     0.3156
 64 C      6.2019     6.0000    -0.2019     3.9783     3.6635     0.3148
 65 H      0.8764     1.0000     0.1236     0.9689     0.9204     0.0485
 66 H      0.8905     1.0000     0.1095     0.9737     0.9236     0.0501
 67 H      0.8785     1.0000     0.1215     0.9743     0.9232     0.0511
 68 H      0.8948     1.0000     0.1052     0.9761     0.9230     0.0531
 69 H      0.8939     1.0000     0.1061     0.9774     0.9276     0.0497
 70 H      0.8864     1.0000     0.1136     0.9758     0.9248     0.0510
 71 H      0.8969     1.0000     0.1031     0.9800     0.9284     0.0516
 72 H      0.8833     1.0000     0.1167     0.9766     0.9274     0.0492
 73 H      0.8981     1.0000     0.1019     0.9913     0.9401     0.0513
 74 H      0.8899     1.0000     0.1101     0.9780     0.9264     0.0516
 75 C      6.2425     6.0000    -0.2425     3.9955     3.6772     0.3183
 76 C      6.1888     6.0000    -0.1888     3.9868     3.6789     0.3079
 77 C      6.2272     6.0000    -0.2272     3.9798     3.6652     0.3146
 78 C      6.2449     6.0000    -0.2449     4.0024     3.6902     0.3122
 79 C      6.1918     6.0000    -0.1918     3.9681     3.6536     0.3145
 80 H      0.8927     1.0000     0.1073     0.9764     0.9242     0.0522
 81 H      0.8806     1.0000     0.1194     0.9760     0.9236     0.0524
 82 H      0.8897     1.0000     0.1103     0.9778     0.9278     0.0500
 83 H      0.8961     1.0000     0.1039     0.9830     0.9341     0.0490
 84 H      0.8997     1.0000     0.1003     0.9778     0.9240     0.0538
 85 H      0.8858     1.0000     0.1142     0.9769     0.9261     0.0508
 86 H      0.8816     1.0000     0.1184     0.9717     0.9202     0.0516
 87 H      0.8907     1.0000     0.1093     0.9821     0.9339     0.0482
 88 H      0.8983     1.0000     0.1017     0.9770     0.9228     0.0542
 89 H      0.8899     1.0000     0.1101     0.9743     0.9228     0.0515

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9165 B(  0-C ,  4-C ) :   0.9267 B(  0-C ,  5-H ) :   0.9377 
B(  0-C ,  6-H ) :   0.9394 B(  1-C ,  2-C ) :   0.9291 B(  1-C ,  7-H ) :   0.9312 
B(  1-C ,  8-H ) :   0.9361 B(  2-C ,  3-C ) :   0.9287 B(  2-C ,  9-H ) :   0.9383 
B(  2-C , 10-H ) :   0.9377 B(  3-C ,  4-C ) :   0.9236 B(  3-C , 11-H ) :   0.9380 
B(  3-C , 12-H ) :   0.9312 B(  4-C , 13-H ) :   0.9413 B(  4-C , 14-H ) :   0.9341 
B( 15-C , 16-C ) :   0.9091 B( 15-C , 19-C ) :   0.9105 B( 15-C , 20-H ) :   0.9318 
B( 15-C , 21-H ) :   0.9465 B( 16-C , 17-C ) :   0.9142 B( 16-C , 22-H ) :   0.9409 
B( 16-C , 23-H ) :   0.9369 B( 17-C , 18-C ) :   0.9156 B( 17-C , 24-H ) :   0.9355 
B( 17-C , 25-H ) :   0.9343 B( 18-C , 19-C ) :   0.9116 B( 18-C , 26-H ) :   0.9336 
B( 18-C , 27-H ) :   0.9365 B( 19-C , 28-H ) :   0.9311 B( 19-C , 29-H ) :   0.9659 
B( 30-C , 31-C ) :   0.9203 B( 30-C , 34-C ) :   0.9141 B( 30-C , 35-H ) :   0.9248 
B( 30-C , 36-H ) :   0.9539 B( 31-C , 32-C ) :   0.9227 B( 31-C , 37-H ) :   0.9481 
B( 31-C , 38-H ) :   0.9308 B( 32-C , 33-C ) :   0.9081 B( 32-C , 39-H ) :   0.9374 
B( 32-C , 40-H ) :   0.9342 B( 33-C , 34-C ) :   0.9250 B( 33-C , 41-H ) :   0.9377 
B( 33-C , 42-H ) :   0.9381 B( 34-C , 43-H ) :   0.9523 B( 34-C , 44-H ) :   0.9325 
B( 45-C , 46-C ) :   0.9217 B( 45-C , 49-C ) :   0.9137 B( 45-C , 50-H ) :   0.9348 
B( 45-C , 51-H ) :   0.9337 B( 46-C , 47-C ) :   0.8961 B( 46-C , 52-H ) :   0.9460 
B( 46-C , 53-H ) :   0.9415 B( 47-C , 48-C ) :   0.9167 B( 47-C , 54-H ) :   0.9441 
B( 47-C , 55-H ) :   0.9263 B( 48-C , 49-C ) :   0.9213 B( 48-C , 56-H ) :   0.9481 
B( 48-C , 57-H ) :   0.9338 B( 49-C , 58-H ) :   0.9291 B( 49-C , 59-H ) :   0.9351 
B( 60-C , 61-C ) :   0.9143 B( 60-C , 64-C ) :   0.9131 B( 60-C , 65-H ) :   0.9403 
B( 60-C , 66-H ) :   0.9413 B( 61-C , 62-C ) :   0.9180 B( 61-C , 67-H ) :   0.9303 
B( 61-C , 68-H ) :   0.9368 B( 62-C , 63-C ) :   0.9292 B( 62-C , 69-H ) :   0.9433 
B( 62-C , 70-H ) :   0.9380 B( 63-C , 64-C ) :   0.9270 B( 63-C , 71-H ) :   0.9386 
B( 63-C , 72-H ) :   0.9324 B( 64-C , 73-H ) :   0.9420 B( 64-C , 74-H ) :   0.9317 
B( 75-C , 76-C ) :   0.9192 B( 75-C , 79-C ) :   0.9211 B( 75-C , 80-H ) :   0.9411 
B( 75-C , 81-H ) :   0.9293 B( 76-C , 77-C ) :   0.9181 B( 76-C , 82-H ) :   0.9333 
B( 76-C , 83-H ) :   0.9490 B( 77-C , 78-C ) :   0.9180 B( 77-C , 84-H ) :   0.9359 
B( 77-C , 85-H ) :   0.9417 B( 78-C , 79-C ) :   0.9146 B( 78-C , 86-H ) :   0.9309 
B( 78-C , 87-H ) :   0.9447 B( 79-C , 88-H ) :   0.9323 B( 79-C , 89-H ) :   0.9392 



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

Total time                : 1749.257 sec
Integral trafo            :   17.429 sec (  1.0%)
FC preparation            :   38.900 sec (  2.2%)
I/O of integrals          :    0.566 sec (  0.0%)
K(i,j) Operators          :   99.754 sec (  5.7%)
T(i,j) pair energies      :    8.178 sec (  0.5%)
V-calculation             :    0.138 sec (  0.0%)
V**(-1/2)                 :    0.817 sec (  0.0%)
Gamma(ia|P)               :   91.848 sec (  5.3%)
Gamma-Trafo               :    6.722 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  245.999 sec ( 14.1%)
W(virtual)                :    5.501 sec (  0.3%)
W(internal)               :  600.449 sec ( 34.3%)
L(virtual)                :   81.382 sec (  4.7%)
L(internal)               :    3.507 sec (  0.2%)
G(D)                      :   20.861 sec (  1.2%)
G(Z)                      :   21.692 sec (  1.2%)
Z-Vector Solution         :   52.924 sec (  3.0%)
3-Index Derivative        :  109.879 sec (  6.3%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   22.322 sec (  1.3%)
Separable Gradient (COSX) :  171.433 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.264310630 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01795980   0.01094710  -0.00700804
  1:  -0.04595553   0.02656348  -0.00653759
  2:   0.01610727  -0.03237867   0.04480200
  3:   0.01680888  -0.02289715  -0.01366680
  4:  -0.01672315  -0.01672623   0.00162061
  5:  -0.00239052  -0.00297475  -0.00528461
  6:   0.00551173   0.00245914   0.00408768
  7:   0.00864027  -0.01207812  -0.01368198
  8:  -0.00106017  -0.00172243   0.00365149
  9:  -0.00702071   0.00377354  -0.01185886
 10:   0.00012954   0.00707180  -0.00766185
 11:   0.00060686   0.00499919   0.00717435
 12:  -0.00281261   0.01511489   0.00159507
 13:   0.01711827   0.01869414   0.00093820
 14:  -0.00716299  -0.00012512   0.00332255
 15:   0.02017279   0.00982906   0.01396834
 16:  -0.00794798   0.00357542   0.00846111
 17:  -0.01405117  -0.00920033   0.00033816
 18:   0.00505184  -0.01484851  -0.00371396
 19:  -0.02548107  -0.02981624  -0.10283242
 20:  -0.00412777   0.00251718  -0.01824620
 21:  -0.01748167   0.02439073   0.00139469
 22:   0.00310300  -0.00385886  -0.01012406
 23:   0.00509991   0.00064782  -0.00173558
 24:   0.01072931  -0.00079655  -0.00109979
 25:  -0.00118113  -0.01016259   0.00088141
 26:   0.00834156   0.00247033   0.00351834
 27:  -0.00709291   0.00734314  -0.00894684
 28:   0.01656441  -0.00507300  -0.00899974
 29:   0.00827367   0.02170920   0.12419105
 30:  -0.02421996   0.00679982  -0.05657600
 31:  -0.00560986  -0.04615306   0.01579377
 32:   0.01562055  -0.00679704   0.06793128
 33:   0.01948808  -0.00175485  -0.01058700
 34:  -0.00016637   0.03066836  -0.00598012
 35:   0.01148840  -0.00580248   0.01530706
 36:  -0.00401971  -0.02830018  -0.00693095
 37:   0.01278587   0.02597922  -0.00700666
 38:  -0.00300193   0.01027507  -0.00183585
 39:  -0.01560236  -0.00447557  -0.02504504
 40:  -0.00074605   0.01383045  -0.01786364
 41:   0.00676938  -0.00740402   0.01744232
 42:  -0.02042403   0.01128923  -0.02058775
 43:   0.00688493   0.00293622   0.04006220
 44:  -0.00013558   0.00381010  -0.00864316
 45:  -0.01139314   0.02600085   0.02254327
 46:  -0.01154729  -0.00036197  -0.02037254
 47:  -0.00262524  -0.03401718  -0.00850205
 48:  -0.00957189   0.03304710   0.00850973
 49:   0.05150266  -0.03807716  -0.00966881
 50:  -0.00810268  -0.02038969   0.00604878
 51:   0.00739394  -0.00175157   0.00018228
 52:   0.01522687   0.00164320   0.01356481
 53:  -0.00844483   0.01365316   0.02566140
 54:   0.00741647   0.02593630  -0.01109850
 55:   0.01033370  -0.00701276   0.00016133
 56:  -0.00097092  -0.01775996  -0.00712670
 57:  -0.00759351   0.00138298  -0.01297414
 58:  -0.01394134   0.02354772   0.00408107
 59:  -0.01747392  -0.00655899  -0.01103839
 60:  -0.00715523  -0.00440453  -0.00175980
 61:   0.01271662  -0.01593889  -0.02514933
 62:   0.01775747  -0.01086197   0.01590542
 63:  -0.02386464   0.01016329   0.02161623
 64:   0.03001910  -0.01548523   0.00606446
 65:  -0.00198327   0.00314448  -0.00733275
 66:  -0.01721202   0.01497279  -0.01245140
 67:   0.01800215   0.00008798   0.00527405
 68:  -0.00724593   0.01954999  -0.00976378
 69:  -0.00851088   0.00543990   0.03021658
 70:  -0.00380722   0.00594391  -0.00974974
 71:   0.00562393  -0.00860162   0.00289500
 72:   0.00248840  -0.00325324  -0.00788081
 73:  -0.00914214   0.00025938  -0.00224818
 74:  -0.00706537  -0.00486086   0.00004880
 75:  -0.02011947  -0.00362412   0.02490660
 76:   0.01028749  -0.00234824   0.03613714
 77:   0.03056737  -0.03471039  -0.03886425
 78:  -0.00853879  -0.02275815  -0.00612045
 79:   0.03702669   0.01220385   0.04120488
 80:  -0.00727907  -0.01049132  -0.00323515
 81:   0.00019172   0.00856163  -0.02362815
 82:   0.00034526   0.00136263   0.00261639
 83:  -0.02663654  -0.00479984   0.00436267
 84:  -0.00303716   0.01212436  -0.00433313
 85:   0.01780726   0.01837958  -0.00289666
 86:  -0.01995241  -0.00553377  -0.00496479
 87:   0.00606200   0.03272420  -0.01143951
 88:  -0.01942234   0.00764217  -0.01040796
 89:   0.00274391  -0.00889407  -0.00319458

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.310648
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.264310629606
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.609724, 39.977756 31.917719)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.16398      -0.53491       0.62346
Nuclear contribution   :      0.13657       0.44184      -0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.02742      -0.09307      -0.11562
                        -----------------------------------------
Magnitude (a.u.)       :      0.15093
Magnitude (Debye)      :      0.38364



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002671     0.001879     0.001828 
Rotational constants in MHz :    80.087701    56.344255    54.801551 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.096826     0.115156    -0.012024 
x,y,z [Debye]:    -0.246113     0.292703    -0.030563 

 

                         *** 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  = (40.609724, 39.977756 31.917719)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.16444      -0.53361       0.62136
Nuclear contribution   :      0.13657       0.44184      -0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.02787      -0.09177      -0.11771
                        -----------------------------------------
Magnitude (a.u.)       :      0.15184
Magnitude (Debye)      :      0.38594



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002671     0.001879     0.001828 
Rotational constants in MHz :    80.087701    56.344255    54.801551 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.098240     0.114914    -0.014080 
x,y,z [Debye]:    -0.249705     0.292087    -0.035789 

 

                           *** 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  = (40.609724, 39.977756 31.917719)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.17733      -0.49305       0.59838
Nuclear contribution   :      0.13657       0.44184      -0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.04076      -0.05121      -0.14070
                        -----------------------------------------
Magnitude (a.u.)       :      0.15517
Magnitude (Debye)      :      0.39442



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002671     0.001879     0.001828 
Rotational constants in MHz :    80.087701    56.344255    54.801551 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.106649     0.096614    -0.058056 
x,y,z [Debye]:    -0.271081     0.245574    -0.147567 

 

Timings for individual modules:

Sum of individual times         ...     1985.742 sec (=  33.096 min)
GTO integral calculation        ...        5.538 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      227.364 sec (=   3.789 min)  11.4 %
MP2 module                      ...     1752.839 sec (=  29.214 min)  88.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 11 seconds 868 msec
