
                                 *****************
                                 * 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  23.43  16.04  17.13  #1
| 14>   C  22.47  14.83  17.11  #2
| 15>   C  21.24  15.1  16.27  #3
| 16>   C  21.27  16.59  16.08  #4
| 17>   C  22.54  17.25  16.75  #5
| 18>   H  24.25  16.03  16.5  #6
| 19>   H  23.78  16.14  18.14  #7
| 20>   H  22.2  14.53  18.15  #8
| 21>   H  22.99  13.97  16.61  #9
| 22>   H  20.4  14.63  16.75  #10
| 23>   H  21.24  14.63  15.31  #11
| 24>   H  20.37  17.13  16.45  #12
| 25>   H  21.21  16.83  15.06  #13
| 26>   H  22.32  18.03  17.48  #14
| 27>   H  23.17  17.81  15.98  #15
| 28>   C  24.81  20.15  18.32  #16
| 29>   C  25.62  20.23  16.97  #17
| 30>   C  24.95  21.36  16.22  #18
| 31>   C  24.14  22.18  17.23  #19
| 32>   C  23.95  21.38  18.53  #20
| 33>   H  25.52  20.08  19.18  #21
| 34>   H  24.25  19.2  18.42  #22
| 35>   H  25.56  19.3  16.44  #23
| 36>   H  26.64  20.57  17.3  #24
| 37>   H  24.3  21.01  15.44  #25
| 38>   H  25.65  22.01  15.79  #26
| 39>   H  23.13  22.47  16.81  #27
| 40>   H  24.79  23.03  17.41  #28
| 41>   H  22.92  21.08  18.67  #29
| 42>   H  24.25  21.91  19.46  #30
| 43>   C  19.11  19.98  17.03  #31
| 44>   C  18.58  19.2  15.84  #32
| 45>   C  19.32  19.69  14.58  #33
| 46>   C  20.69  20.15  15.12  #34
| 47>   C  20.56  20.49  16.6  #35
| 48>   H  19.24  19.36  17.93  #36
| 49>   H  18.38  20.77  17.29  #37
| 50>   H  17.5  19.29  15.76  #38
| 51>   H  18.74  18.11  15.95  #39
| 52>   H  18.87  20.51  14.05  #40
| 53>   H  19.35  18.82  13.89  #41
| 54>   H  21.12  20.89  14.46  #42
| 55>   H  21.33  19.28  15.1  #43
| 56>   H  20.59  21.56  16.7  #44
| 57>   H  21.32  19.95  17.23  #45
| 58>   C  19  16.63  22.15  #46
| 59>   C  19.6  15.47  21.36  #47
| 60>   C  20.53  16.17  20.29  #48
| 61>   C  19.95  17.59  19.98  #49
| 62>   C  18.96  17.83  21.21  #50
| 63>   H  19.74  16.83  22.92  #51
| 64>   H  18.09  16.33  22.62  #52
| 65>   H  18.73  14.93  20.96  #53
| 66>   H  20.24  14.81  21.96  #54
| 67>   H  20.64  15.51  19.41  #55
| 68>   H  21.51  16.22  20.68  #56
| 69>   H  19.37  17.5  19.04  #57
| 70>   H  20.74  18.35  19.96  #58
| 71>   H  17.98  18.08  20.89  #59
| 72>   H  19.28  18.74  21.76  #60
| 73>   C  18.45  9.81  19.42  #61
| 74>   C  19.76  10.47  18.93  #62
| 75>   C  19.64  10.93  17.49  #63
| 76>   C  18.11  10.94  17.17  #64
| 77>   C  17.44  10.42  18.45  #65
| 78>   H  18.12  10.14  20.42  #66
| 79>   H  18.54  8.73  19.39  #67
| 80>   H  20.57  9.76  19.12  #68
| 81>   H  19.95  11.35  19.62  #69
| 82>   H  20.21  10.22  16.9  #70
| 83>   H  20.17  11.88  17.34  #71
| 84>   H  18.05  10.3  16.3  #72
| 85>   H  17.77  11.95  16.92  #73
| 86>   H  16.59  9.76  18.23  #74
| 87>   H  16.94  11.31  18.89  #75
| 88>   C  24.43  13.4  20.25  #76
| 89>   C  24.88  14.86  20.48  #77
| 90>   C  25.84  15.23  19.34  #78
| 91>   C  25.78  14.07  18.37  #79
| 92>   C  24.99  12.86  18.9  #80
| 93>   H  23.38  13.19  20.19  #81
| 94>   H  24.94  12.76  20.99  #82
| 95>   H  25.47  15.11  21.34  #83
| 96>   H  24  15.57  20.51  #84
| 97>   H  26.88  15.3  19.74  #85
| 98>   H  25.61  16.18  18.8  #86
| 99>   H  26.83  13.84  18.05  #87
|100>   H  25.31  14.35  17.4  #88
|101>   H  25.57  11.93  18.98  #89
|102>   H  24.16  12.65  18.25  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.430000   16.040000   17.130000
  C     22.470000   14.830000   17.110000
  C     21.240000   15.100000   16.270000
  C     21.270000   16.590000   16.080000
  C     22.540000   17.250000   16.750000
  H     24.250000   16.030000   16.500000
  H     23.780000   16.140000   18.140000
  H     22.200000   14.530000   18.150000
  H     22.990000   13.970000   16.610000
  H     20.400000   14.630000   16.750000
  H     21.240000   14.630000   15.310000
  H     20.370000   17.130000   16.450000
  H     21.210000   16.830000   15.060000
  H     22.320000   18.030000   17.480000
  H     23.170000   17.810000   15.980000
  C     24.810000   20.150000   18.320000
  C     25.620000   20.230000   16.970000
  C     24.950000   21.360000   16.220000
  C     24.140000   22.180000   17.230000
  C     23.950000   21.380000   18.530000
  H     25.520000   20.080000   19.180000
  H     24.250000   19.200000   18.420000
  H     25.560000   19.300000   16.440000
  H     26.640000   20.570000   17.300000
  H     24.300000   21.010000   15.440000
  H     25.650000   22.010000   15.790000
  H     23.130000   22.470000   16.810000
  H     24.790000   23.030000   17.410000
  H     22.920000   21.080000   18.670000
  H     24.250000   21.910000   19.460000
  C     19.110000   19.980000   17.030000
  C     18.580000   19.200000   15.840000
  C     19.320000   19.690000   14.580000
  C     20.690000   20.150000   15.120000
  C     20.560000   20.490000   16.600000
  H     19.240000   19.360000   17.930000
  H     18.380000   20.770000   17.290000
  H     17.500000   19.290000   15.760000
  H     18.740000   18.110000   15.950000
  H     18.870000   20.510000   14.050000
  H     19.350000   18.820000   13.890000
  H     21.120000   20.890000   14.460000
  H     21.330000   19.280000   15.100000
  H     20.590000   21.560000   16.700000
  H     21.320000   19.950000   17.230000
  C     19.000000   16.630000   22.150000
  C     19.600000   15.470000   21.360000
  C     20.530000   16.170000   20.290000
  C     19.950000   17.590000   19.980000
  C     18.960000   17.830000   21.210000
  H     19.740000   16.830000   22.920000
  H     18.090000   16.330000   22.620000
  H     18.730000   14.930000   20.960000
  H     20.240000   14.810000   21.960000
  H     20.640000   15.510000   19.410000
  H     21.510000   16.220000   20.680000
  H     19.370000   17.500000   19.040000
  H     20.740000   18.350000   19.960000
  H     17.980000   18.080000   20.890000
  H     19.280000   18.740000   21.760000
  C     18.450000    9.810000   19.420000
  C     19.760000   10.470000   18.930000
  C     19.640000   10.930000   17.490000
  C     18.110000   10.940000   17.170000
  C     17.440000   10.420000   18.450000
  H     18.120000   10.140000   20.420000
  H     18.540000    8.730000   19.390000
  H     20.570000    9.760000   19.120000
  H     19.950000   11.350000   19.620000
  H     20.210000   10.220000   16.900000
  H     20.170000   11.880000   17.340000
  H     18.050000   10.300000   16.300000
  H     17.770000   11.950000   16.920000
  H     16.590000    9.760000   18.230000
  H     16.940000   11.310000   18.890000
  C     24.430000   13.400000   20.250000
  C     24.880000   14.860000   20.480000
  C     25.840000   15.230000   19.340000
  C     25.780000   14.070000   18.370000
  C     24.990000   12.860000   18.900000
  H     23.380000   13.190000   20.190000
  H     24.940000   12.760000   20.990000
  H     25.470000   15.110000   21.340000
  H     24.000000   15.570000   20.510000
  H     26.880000   15.300000   19.740000
  H     25.610000   16.180000   18.800000
  H     26.830000   13.840000   18.050000
  H     25.310000   14.350000   17.400000
  H     25.570000   11.930000   18.980000
  H     24.160000   12.650000   18.250000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.276283   30.311207   32.371009
   1 C     6.0000    0    12.011   42.462146   28.024639   32.333214
   2 C     6.0000    0    12.011   40.137783   28.534865   30.745844
   3 C     6.0000    0    12.011   40.194475   31.350557   30.386796
   4 C     6.0000    0    12.011   42.594427   32.597776   31.652913
   5 H     1.0000    0     1.008   45.825859   30.292310   31.180481
   6 H     1.0000    0     1.008   44.937687   30.500180   34.279632
   7 H     1.0000    0     1.008   41.951920   27.457721   34.298529
   8 H     1.0000    0     1.008   43.444804   26.399474   31.388351
   9 H     1.0000    0     1.008   38.550413   27.646693   31.652913
  10 H     1.0000    0     1.008   40.137783   27.646693   28.931707
  11 H     1.0000    0     1.008   38.493721   32.371009   31.085995
  12 H     1.0000    0     1.008   40.081091   31.804091   28.459276
  13 H     1.0000    0     1.008   42.178687   34.071762   33.032413
  14 H     1.0000    0     1.008   43.784955   33.656022   30.197824
  15 C     6.0000    0    12.011   46.884105   38.077982   34.619783
  16 C     6.0000    0    12.011   48.414784   38.229160   32.068652
  17 C     6.0000    0    12.011   47.148667   40.364550   30.651358
  18 C     6.0000    0    12.011   45.617989   41.914126   32.559981
  19 C     6.0000    0    12.011   45.258941   40.402345   35.016625
  20 H     1.0000    0     1.008   48.225811   37.945701   36.244947
  21 H     1.0000    0     1.008   45.825859   36.282742   34.808755
  22 H     1.0000    0     1.008   48.301400   36.471714   31.067098
  23 H     1.0000    0     1.008   50.342304   38.871667   32.692262
  24 H     1.0000    0     1.008   45.920345   39.703146   29.177372
  25 H     1.0000    0     1.008   48.471475   41.592872   29.838776
  26 H     1.0000    0     1.008   43.709365   42.462146   31.766296
  27 H     1.0000    0     1.008   46.846311   43.520393   32.900132
  28 H     1.0000    0     1.008   43.312523   39.835427   35.281187
  29 H     1.0000    0     1.008   45.825859   41.403900   36.774071
  30 C     6.0000    0    12.011   36.112666   37.756728   32.182036
  31 C     6.0000    0    12.011   35.111112   36.282742   29.933262
  32 C     6.0000    0    12.011   36.509509   37.208708   27.552207
  33 C     6.0000    0    12.011   39.098434   38.077982   28.572659
  34 C     6.0000    0    12.011   38.852769   38.720488   31.369454
  35 H     1.0000    0     1.008   36.358331   36.585098   33.882790
  36 H     1.0000    0     1.008   34.733166   39.249612   32.673365
  37 H     1.0000    0     1.008   33.070207   36.452817   29.782084
  38 H     1.0000    0     1.008   35.413468   34.222940   30.141132
  39 H     1.0000    0     1.008   35.659132   38.758283   26.550652
  40 H     1.0000    0     1.008   36.566201   35.564646   26.248296
  41 H     1.0000    0     1.008   39.911016   39.476379   27.325440
  42 H     1.0000    0     1.008   40.307858   36.433920   28.534865
  43 H     1.0000    0     1.008   38.909461   40.742495   31.558426
  44 H     1.0000    0     1.008   40.288961   37.700036   32.559981
  45 C     6.0000    0    12.011   35.904797   31.426146   41.857434
  46 C     6.0000    0    12.011   37.038632   29.234063   40.364550
  47 C     6.0000    0    12.011   38.796078   30.556872   38.342543
  48 C     6.0000    0    12.011   37.700036   33.240283   37.756728
  49 C     6.0000    0    12.011   35.829207   33.693817   40.081091
  50 H     1.0000    0     1.008   37.303194   31.804091   43.312523
  51 H     1.0000    0     1.008   34.185146   30.859228   42.745605
  52 H     1.0000    0     1.008   35.394570   28.213611   39.608660
  53 H     1.0000    0     1.008   38.248057   27.986844   41.498386
  54 H     1.0000    0     1.008   39.003947   29.309652   36.679584
  55 H     1.0000    0     1.008   40.648009   30.651358   39.079536
  56 H     1.0000    0     1.008   36.603995   33.070207   35.980386
  57 H     1.0000    0     1.008   39.192920   34.676475   37.718934
  58 H     1.0000    0     1.008   33.977276   34.166249   39.476379
  59 H     1.0000    0     1.008   36.433920   35.413468   41.120441
  60 C     6.0000    0    12.011   34.865447   18.538213   36.698482
  61 C     6.0000    0    12.011   37.340988   19.785433   35.772516
  62 C     6.0000    0    12.011   37.114221   20.654707   33.051310
  63 C     6.0000    0    12.011   34.222940   20.673604   32.446598
  64 C     6.0000    0    12.011   32.956824   19.690946   34.865447
  65 H     1.0000    0     1.008   34.241838   19.161823   38.588208
  66 H     1.0000    0     1.008   35.035523   16.497309   36.641790
  67 H     1.0000    0     1.008   38.871667   18.443727   36.131564
  68 H     1.0000    0     1.008   37.700036   21.448392   37.076427
  69 H     1.0000    0     1.008   38.191365   19.313001   31.936372
  70 H     1.0000    0     1.008   38.115776   22.449946   32.767851
  71 H     1.0000    0     1.008   34.109557   19.464179   30.802536
  72 H     1.0000    0     1.008   33.580433   22.582227   31.974166
  73 H     1.0000    0     1.008   31.350557   18.443727   34.449707
  74 H     1.0000    0     1.008   32.011961   21.372803   35.696927
  75 C     6.0000    0    12.011   46.166009   25.322330   38.266954
  76 C     6.0000    0    12.011   47.016386   28.081330   38.701591
  77 C     6.0000    0    12.011   48.830523   28.780529   36.547303
  78 C     6.0000    0    12.011   48.717140   26.588447   34.714269
  79 C     6.0000    0    12.011   47.224256   24.301878   35.715824
  80 H     1.0000    0     1.008   44.181797   24.925488   38.153571
  81 H     1.0000    0     1.008   47.129770   24.112905   39.665352
  82 H     1.0000    0     1.008   48.131325   28.553762   40.326756
  83 H     1.0000    0     1.008   45.353427   29.423036   38.758283
  84 H     1.0000    0     1.008   50.795838   28.912810   37.303194
  85 H     1.0000    0     1.008   48.395886   30.575769   35.526851
  86 H     1.0000    0     1.008   50.701352   26.153810   34.109557
  87 H     1.0000    0     1.008   47.828968   27.117570   32.881235
  88 H     1.0000    0     1.008   48.320297   22.544433   35.867002
  89 H     1.0000    0     1.008   45.655783   23.905036   34.487502

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.544700618243     0.00000000     0.00000000
 C      2   1   0     1.513737097385   111.86708787     0.00000000
 C      3   2   1     1.502364802570   103.34723169   345.35130211
 C      1   2   3     1.549386975549   104.57062670    21.47546774
 H      1   2   3     1.034117981664   118.51164550   260.81375951
 H      1   2   3     1.073592101312   106.72335811   138.25642738
 H      2   1   3     1.115571602364   110.42597742   235.01786164
 H      2   1   3     1.122497216032   108.54246107   115.90059187
 H      3   2   1     1.075592859775   107.99886787   216.79756157
 H      3   2   1     1.068877916322   114.83224379   103.71216669
 H      4   3   2     1.112879148875   115.02659197   238.43382300
 H      4   3   2     1.049571341072   110.39837129   126.78146353
 H      5   1   2     1.090733698022   120.67628641   112.24571463
 H      5   1   2     1.141665450121   103.38552945   225.47725491
 C     14   5   1     3.376403411916   117.82482532    72.20745028
 C     16  14   5     1.576388277043   101.40509881    32.29537679
 C     17  16  14     1.512712794948   103.58701664    88.35188012
 C     18  17  16     1.532514273996   107.88102325    17.76328497
 C     16  14   5     1.515453727436    97.21463925   146.18971864
 H     16  14   5     1.117407714310   128.36942239   265.66558916
 H     16  14   5     1.107293998900    27.22799563   275.10909537
 H     17  16  14     1.072100741535   110.52291437   327.96586139
 H     17  16  14     1.124677731619   103.30126845   201.73280544
 H     18  17  16     1.073964617667   112.62574274   256.85274353
 H     18  17  16     1.047568613505   111.78070079   135.08486450
 H     19  18  17     1.131635983875   111.36143575   221.97596964
 H     19  18  17     1.085080642164   102.23129326   100.69142652
 H     20  16  14     1.081896483033   109.45930996    18.73539240
 H     20  16  14     1.111665417291   110.47144553   135.47025216
 C     12   4   3     3.169621428499   144.94675319   171.26187884
 C     31  12   4     1.518354372339    62.18837553   107.69333621
 C     32  31  12     1.541200830521   108.04821890   263.85955142
 C     33  32  31     1.542757271900   103.59263389    28.74396952
 C     34  33  32     1.524106295506   109.30911135   336.56167658
 H     31  12   4     1.100590750461    66.18115051   243.60210694
 H     31  12   4     1.106616464725   161.28510860   172.39214832
 H     32  31  12     1.086692228738   111.22701613   139.29317479
 H     32  31  12     1.107158525235   112.17524057    23.97591656
 H     33  32  31     1.075081392268   116.39524032   269.80334927
 H     33  32  31     1.110810514894   105.77082359   150.39475546
 H     34  33  32     1.080786750474   110.10309950   205.01038533
 H     34  33  32     1.080231456680   106.23049023    88.64059174
 H     35  34  33     1.075081392268   108.05750633   253.71549317
 H     35  34  33     1.125211091307   112.27309875   127.14495815
 C     36  31  12     5.031788946289   170.33894437   237.40468131
 C     46  36  31     1.526335480817    87.67924463   122.96208812
 C     47  46  36     1.581075583266   104.18313943    31.50662695
 C     48  47  46     1.564896162689   108.52976335   331.86722736
 C     46  36  31     1.524860649371    19.48831735   292.22360353
 H     46  36  31     1.086508168400   117.51634729   227.35431829
 H     46  36  31     1.067239429556   124.23022769     9.66626610
 H     47  46  36     1.099317970380   104.50988909   269.45258781
 H     47  46  36     1.097816013729   113.77777189   147.72176734
 H     48  47  46     1.105486318323   109.44621868   205.77115640
 H     48  47  46     1.055935604097   108.47667540    93.74292774
 H     49  48  47     1.108196733437   106.75711930   261.21842887
 H     49  48  47     1.096403210502   111.44161265   135.26180861
 H     50  46  36     1.060801583709   113.30677410    96.78451544
 H     50  46  36     1.110405331399   109.39211917   210.89501669
 C     53  47  46     5.353914455798   128.01024617   203.25185622
 C     61  53  47     1.546544535408    68.82134211   317.56446788
 C     62  61  53     1.516443206981   111.30225923   262.16437302
 C     63  62  61     1.563137869799   105.89005726    16.09195243
 C     61  53  47     1.527448853481    80.52224327   211.92443029
 H     61  53  47     1.103539759139    57.92792378    97.48966320
 H     61  53  47     1.084158659976   162.99108934    47.68256114
 H     62  61  53     1.093754999989   107.17155673   135.80472454
 H     62  61  53     1.134283915076   106.27443464    22.92184820
 H     63  62  61     1.084942394784   106.04009678   254.60804670
 H     63  62  61     1.098134782256   110.72842788   142.65152195
 H     64  63  62     1.081711606668   102.42469297   235.66707237
 H     64  63  62     1.094623222849   110.89657735   118.13411547
 H     65  61  53     1.098407938791   113.51094811   215.27597013
 H     65  61  53     1.111620438819   111.45654580   330.09323625
 C      8   2   1     3.264934915125   121.82934931   295.73801860
 C     76   8   2     1.544991909364    88.14482891    78.53680653
 C     77  76   8     1.535610627731   107.41326003   277.48344958
 C     78  77  76     1.513307635611   105.44826516     7.86433801
 C     79  78  77     1.539188097667   113.71765266   351.62512783
 H     76   8   2     1.072473775903    50.43771585   208.91240951
 H     76   8   2     1.103313192163   161.42021976   231.23907013
 H     77  76   8     1.072473775903   119.99274718   162.82244040
 H     77  76   8     1.131105653774   111.74762401    39.18333781
 H     78  77  76     1.116467643956   109.35830913   251.56339488
 H     78  77  76     1.116691542011   115.79867256   129.09262245
 H     79  78  77     1.121516830012   107.63605181   223.43722305
 H     79  78  77     1.113642671596   112.47680948   112.54792415
 H     80  79  78     1.098954048175   114.79992779   240.25199421
 H     80  79  78     1.074941858893   109.97843476   120.02335085

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.919061127378     0.00000000     0.00000000
 C      2   1   0     2.860548552815   111.86708787     0.00000000
 C      3   2   1     2.839058030099   103.34723169   345.35130211
 C      1   2   3     2.927917059252   104.57062670    21.47546774
 H      1   2   3     1.954199775508   118.51164550   260.81375951
 H      1   2   3     2.028795051021   106.72335811   138.25642738
 H      2   1   3     2.108124811247   110.42597742   235.01786164
 H      2   1   3     2.121212324390   108.54246107   115.90059187
 H      3   2   1     2.032575936577   107.99886787   216.79756157
 H      3   2   1     2.019886532444   114.83224379   103.71216669
 H      4   3   2     2.103036811524   115.02659197   238.43382300
 H      4   3   2     1.983402392639   110.39837129   126.78146353
 H      5   1   2     2.061187974300   120.67628641   112.24571463
 H      5   1   2     2.157435037289   103.38552945   225.47725491
 C     14   5   1     6.380477766159   117.82482532    72.20745028
 C     16  14   5     2.978942124336   101.40509881    32.29537679
 C     17  16  14     2.858612901731   103.58701664    88.35188012
 C     18  17  16     2.896032274177   107.88102325    17.76328497
 C     16  14   5     2.863792513484    97.21463925   146.18971864
 H     16  14   5     2.111594559977   128.36942239   265.66558916
 H     16  14   5     2.092482407656    27.22799563   275.10909537
 H     17  16  14     2.025976789475   110.52291437   327.96586139
 H     17  16  14     2.125332901680   103.30126845   201.73280544
 H     18  17  16     2.029499004912   112.62574274   256.85274353
 H     18  17  16     1.979617786015   111.78070079   135.08486450
 H     19  18  17     2.138482092814   111.36143575   221.97596964
 H     19  18  17     2.050505246910   102.23129326   100.69142652
 H     20  16  14     2.044488058186   109.45930996    18.73539240
 H     20  16  14     2.100743191231   110.47144553   135.47025216
 C     12   4   3     5.989716448071   144.94675319   171.26187884
 C     31  12   4     2.869273937962    62.18837553   107.69333621
 C     32  31  12     2.912447487058   108.04821890   263.85955142
 C     33  32  31     2.915388735006   103.59263389    28.74396952
 C     34  33  32     2.880143497491   109.30911135   336.56167658
 H     31  12   4     2.079815103898    66.18115051   243.60210694
 H     31  12   4     2.091202053618   161.28510860   172.39214832
 H     32  31  12     2.053550704176   111.22701613   139.29317479
 H     32  31  12     2.092226399530   112.17524057    23.97591656
 H     33  32  31     2.031609403060   116.39524032   269.80334927
 H     33  32  31     2.099127659831   105.77082359   150.39475546
 H     34  33  32     2.042390967566   110.10309950   205.01038533
 H     34  33  32     2.041341614371   106.23049023    88.64059174
 H     35  34  33     2.031609403060   108.05750633   253.71549317
 H     35  34  33     2.126340805421   112.27309875   127.14495815
 C     36  31  12     9.508703072179   170.33894437   237.40468131
 C     46  36  31     2.884356047231    87.67924463   122.96208812
 C     47  46  36     2.987799849403   104.18313943    31.50662695
 C     48  47  46     2.957225175507   108.52976335   331.86722736
 C     46  36  31     2.881569019704    19.48831735   292.22360353
 H     46  36  31     2.053202880544   117.51634729   227.35431829
 H     46  36  31     2.016790241184   124.23022769     9.66626610
 H     47  46  36     2.077409898116   104.50988909   269.45258781
 H     47  46  36     2.074571611381   113.77777189   147.72176734
 H     48  47  46     2.089066386428   109.44621868   205.77115640
 H     48  47  46     1.995429106800   108.47667540    93.74292774
 H     49  48  47     2.094188328702   106.75711930   261.21842887
 H     49  48  47     2.071901800202   111.44161265   135.26180861
 H     50  46  36     2.004624475640   113.30677410    96.78451544
 H     50  46  36     2.098361973991   109.39211917   210.89501669
 C     53  47  46    10.117432065900   128.01024617   203.25185622
 C     61  53  47     2.922545625833    68.82134211   317.56446788
 C     62  61  53     2.865662358840   111.30225923   262.16437302
 C     63  62  61     2.953902483481   105.89005726    16.09195243
 C     61  53  47     2.886460016651    80.52224327   211.92443029
 H     61  53  47     2.085387922666    57.92792378    97.48966320
 H     61  53  47     2.048762953073   162.99108934    47.68256114
 H     62  61  53     2.066897407585   107.17155673   135.80472454
 H     62  61  53     2.143485957606   106.27443464    22.92184820
 H     63  62  61     2.050243997223   106.04009678   254.60804670
 H     63  62  61     2.075173996597   110.72842788   142.65152195
 H     64  63  62     2.044138692486   102.42469297   235.66707237
 H     64  63  62     2.068538111015   110.89657735   118.13411547
 H     65  61  53     2.075690187641   113.51094811   215.27597013
 H     65  61  53     2.100658194237   111.45654580   330.09323625
 C      8   2   1     6.169832834663   121.82934931   295.73801860
 C     76   8   2     2.919611587822    88.14482891    78.53680653
 C     77  76   8     2.901883534750   107.41326003   277.48344958
 C     78  77  76     2.859736987678   105.44826516     7.86433801
 C     79  78  77     2.908643973182   113.71765266   351.62512783
 H     76   8   2     2.026681722269    50.43771585   208.91240951
 H     76   8   2     2.084959773130   161.42021976   231.23907013
 H     77  76   8     2.026681722269   119.99274718   162.82244040
 H     77  76   8     2.137479914163   111.74762401    39.18333781
 H     78  77  76     2.109818084461   109.35830913   251.56339488
 H     78  77  76     2.110241190468   115.79867256   129.09262245
 H     79  78  77     2.119359663306   107.63605181   223.43722305
 H     79  78  77     2.104479660365   112.47680948   112.54792415
 H     80  79  78     2.076722184815   114.79992779   240.25199421
 H     80  79  78     2.031345723196   109.97843476   120.02335085

---------------------
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             ...     88595
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    160566
          la=0 lb=0:  30987 shell pairs
          la=1 lb=0:  27911 shell pairs
          la=1 lb=1:   6348 shell pairs
          la=2 lb=0:  10286 shell pairs
          la=2 lb=1:   4596 shell pairs
          la=2 lb=2:    852 shell pairs
          la=3 lb=0:   4682 shell pairs
          la=3 lb=1:   2068 shell pairs
          la=3 lb=2:    716 shell pairs
          la=3 lb=3:    149 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3053.856653725443 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 124.7 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3053.8566537254 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                        ... 4.881e-05
Time for diagonalization                   ...    0.285 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.213 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.879 sec

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

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

Total number of grid points                  ...    46599
Total number of batches                      ...      782
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94808
Total number of batches                      ...     1521
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
UseSFitting                                  ... on

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

Total number of grid points                  ...   204248
Total number of batches                      ...     3234
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    4.292 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4510139941   0.000000000000 0.03235603  0.00043250  0.2187246 0.7000
  1  -1170.0851403401  -0.634126346049 0.02700818  0.00034632  0.1627643 0.7000
                               ***Turning on DIIS***
  2  -1170.4593716547  -0.374231314551 0.02018978  0.00023145  0.1206565 0.7000
  3  -1174.8045925168  -4.345220862131 0.05172312  0.00051004  0.0890798 0.0000
  4  -1171.0106755740   3.793916942769 0.00544722  0.00009396  0.0084942 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  -1171.25537290  -0.2446973296  0.000916  0.000916  0.001986  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22599260   0.0293803073  0.000383  0.000456  0.003992  0.000041
  7  -1171.22612076  -0.0001281685  0.000136  0.000268  0.001099  0.000015
  8  -1171.22614032  -0.0000195509  0.000048  0.000048  0.000439  0.000004
  9  -1171.22614151  -0.0000011926  0.000011  0.000012  0.000049  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.527224016 Eh
New exchange energy                            =   -177.527234237 Eh
Exchange energy change after final integration =     -0.000010221 Eh
Total energy after final integration           =  -1171.226151731 Eh
Final COS-X integration done in                =    45.182 sec

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

Total Energy       :        -1171.22615173 Eh          -31870.68386 eV

Components:
Nuclear Repulsion  :         3053.85665373 Eh           83099.66425 eV
Electronic Energy  :        -4225.08280546 Eh         -114970.34812 eV
One Electron Energy:        -7660.58234498 Eh         -208455.04326 eV
Two Electron Energy:         3435.49953952 Eh           93484.69514 eV
Max COSX asymmetry :            0.00000544 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.72986360 Eh          -63721.70914 eV
Kinetic Energy     :         1170.50371187 Eh           31851.02527 eV
Virial Ratio       :            2.00061720


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

  Last Energy change         ...   -1.4252e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8010e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2647e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4919e-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     -11.222832      -305.3888 
   1   2.0000     -11.217924      -305.2552 
   2   2.0000     -11.214379      -305.1588 
   3   2.0000     -11.214257      -305.1554 
   4   2.0000     -11.214093      -305.1510 
   5   2.0000     -11.212783      -305.1153 
   6   2.0000     -11.212647      -305.1116 
   7   2.0000     -11.212474      -305.1069 
   8   2.0000     -11.212227      -305.1002 
   9   2.0000     -11.211758      -305.0875 
  10   2.0000     -11.211743      -305.0870 
  11   2.0000     -11.211566      -305.0822 
  12   2.0000     -11.211056      -305.0683 
  13   2.0000     -11.211023      -305.0674 
  14   2.0000     -11.210929      -305.0649 
  15   2.0000     -11.210395      -305.0504 
  16   2.0000     -11.209483      -305.0255 
  17   2.0000     -11.208913      -305.0100 
  18   2.0000     -11.208894      -305.0095 
  19   2.0000     -11.208564      -305.0005 
  20   2.0000     -11.206569      -304.9462 
  21   2.0000     -11.206302      -304.9390 
  22   2.0000     -11.206295      -304.9388 
  23   2.0000     -11.205643      -304.9210 
  24   2.0000     -11.204732      -304.8963 
  25   2.0000     -11.204137      -304.8801 
  26   2.0000     -11.202928      -304.8472 
  27   2.0000     -11.202559      -304.8371 
  28   2.0000     -11.201828      -304.8172 
  29   2.0000     -11.196372      -304.6688 
  30   2.0000      -1.112001       -30.2591 
  31   2.0000      -1.109535       -30.1920 
  32   2.0000      -1.109398       -30.1883 
  33   2.0000      -1.105705       -30.0878 
  34   2.0000      -1.104548       -30.0563 
  35   2.0000      -1.102005       -29.9871 
  36   2.0000      -0.975433       -26.5429 
  37   2.0000      -0.968269       -26.3479 
  38   2.0000      -0.964654       -26.2496 
  39   2.0000      -0.962425       -26.1889 
  40   2.0000      -0.962249       -26.1841 
  41   2.0000      -0.960797       -26.1446 
  42   2.0000      -0.956506       -26.0279 
  43   2.0000      -0.954267       -25.9669 
  44   2.0000      -0.951593       -25.8942 
  45   2.0000      -0.950584       -25.8667 
  46   2.0000      -0.949448       -25.8358 
  47   2.0000      -0.949106       -25.8265 
  48   2.0000      -0.781513       -21.2660 
  49   2.0000      -0.778557       -21.1856 
  50   2.0000      -0.775672       -21.1071 
  51   2.0000      -0.771433       -20.9918 
  52   2.0000      -0.770939       -20.9783 
  53   2.0000      -0.767977       -20.8977 
  54   2.0000      -0.767457       -20.8836 
  55   2.0000      -0.766485       -20.8571 
  56   2.0000      -0.765600       -20.8330 
  57   2.0000      -0.764609       -20.8061 
  58   2.0000      -0.760830       -20.7032 
  59   2.0000      -0.754683       -20.5360 
  60   2.0000      -0.666776       -18.1439 
  61   2.0000      -0.660054       -17.9610 
  62   2.0000      -0.654203       -17.8018 
  63   2.0000      -0.653549       -17.7840 
  64   2.0000      -0.650646       -17.7050 
  65   2.0000      -0.648545       -17.6478 
  66   2.0000      -0.639340       -17.3973 
  67   2.0000      -0.638526       -17.3752 
  68   2.0000      -0.634127       -17.2555 
  69   2.0000      -0.633680       -17.2433 
  70   2.0000      -0.632474       -17.2105 
  71   2.0000      -0.629744       -17.1362 
  72   2.0000      -0.588193       -16.0055 
  73   2.0000      -0.580804       -15.8045 
  74   2.0000      -0.578496       -15.7417 
  75   2.0000      -0.577151       -15.7051 
  76   2.0000      -0.574265       -15.6265 
  77   2.0000      -0.572703       -15.5840 
  78   2.0000      -0.571730       -15.5576 
  79   2.0000      -0.568560       -15.4713 
  80   2.0000      -0.564219       -15.3532 
  81   2.0000      -0.563057       -15.3216 
  82   2.0000      -0.561906       -15.2903 
  83   2.0000      -0.553784       -15.0692 
  84   2.0000      -0.500766       -13.6265 
  85   2.0000      -0.493025       -13.4159 
  86   2.0000      -0.483168       -13.1477 
  87   2.0000      -0.482965       -13.1422 
  88   2.0000      -0.481792       -13.1102 
  89   2.0000      -0.481327       -13.0976 
  90   2.0000      -0.478834       -13.0297 
  91   2.0000      -0.478606       -13.0235 
  92   2.0000      -0.476264       -12.9598 
  93   2.0000      -0.475031       -12.9262 
  94   2.0000      -0.474162       -12.9026 
  95   2.0000      -0.470958       -12.8154 
  96   2.0000      -0.467406       -12.7188 
  97   2.0000      -0.465614       -12.6700 
  98   2.0000      -0.465062       -12.6550 
  99   2.0000      -0.464202       -12.6316 
 100   2.0000      -0.461946       -12.5702 
 101   2.0000      -0.460092       -12.5197 
 102   2.0000      -0.457564       -12.4509 
 103   2.0000      -0.457255       -12.4425 
 104   2.0000      -0.456781       -12.4296 
 105   2.0000      -0.453138       -12.3305 
 106   2.0000      -0.451533       -12.2868 
 107   2.0000      -0.449384       -12.2284 
 108   2.0000      -0.446453       -12.1486 
 109   2.0000      -0.445421       -12.1205 
 110   2.0000      -0.445358       -12.1188 
 111   2.0000      -0.442426       -12.0390 
 112   2.0000      -0.441582       -12.0161 
 113   2.0000      -0.439599       -11.9621 
 114   2.0000      -0.436640       -11.8816 
 115   2.0000      -0.435942       -11.8626 
 116   2.0000      -0.434570       -11.8253 
 117   2.0000      -0.433317       -11.7912 
 118   2.0000      -0.424379       -11.5479 
 119   2.0000      -0.422855       -11.5065 
 120   0.0000       0.101451         2.7606 
 121   0.0000       0.118518         3.2250 
 122   0.0000       0.130914         3.5624 
 123   0.0000       0.133073         3.6211 
 124   0.0000       0.139913         3.8072 
 125   0.0000       0.143085         3.8935 
 126   0.0000       0.147516         4.0141 
 127   0.0000       0.149139         4.0583 
 128   0.0000       0.151811         4.1310 
 129   0.0000       0.156159         4.2493 
 130   0.0000       0.161616         4.3978 
 131   0.0000       0.163650         4.4531 
 132   0.0000       0.164867         4.4863 
 133   0.0000       0.168979         4.5982 
 134   0.0000       0.175337         4.7711 
 135   0.0000       0.178437         4.8555 
 136   0.0000       0.180257         4.9050 
 137   0.0000       0.184307         5.0153 
 138   0.0000       0.187940         5.1141 
 139   0.0000       0.190132         5.1738 
 140   0.0000       0.191177         5.2022 
 141   0.0000       0.195756         5.3268 
 142   0.0000       0.196952         5.3593 
 143   0.0000       0.199725         5.4348 
 144   0.0000       0.200615         5.4590 
 145   0.0000       0.203643         5.5414 
 146   0.0000       0.205201         5.5838 
 147   0.0000       0.208126         5.6634 
 148   0.0000       0.210621         5.7313 
 149   0.0000       0.212262         5.7759 
 150   0.0000       0.215473         5.8633 
 151   0.0000       0.219435         5.9711 
 152   0.0000       0.220864         6.0100 
 153   0.0000       0.223475         6.0811 
 154   0.0000       0.231268         6.2931 
 155   0.0000       0.234431         6.3792 
 156   0.0000       0.237797         6.4708 
 157   0.0000       0.242412         6.5964 
 158   0.0000       0.244614         6.6563 
 159   0.0000       0.249307         6.7840 
 160   0.0000       0.253837         6.9073 
 161   0.0000       0.255750         6.9593 
 162   0.0000       0.257935         7.0188 
 163   0.0000       0.261294         7.1102 
 164   0.0000       0.263701         7.1757 
 165   0.0000       0.264525         7.1981 
 166   0.0000       0.268175         7.2974 
 167   0.0000       0.271425         7.3859 
 168   0.0000       0.273233         7.4350 
 169   0.0000       0.273740         7.4488 
 170   0.0000       0.276856         7.5336 
 171   0.0000       0.278642         7.5822 
 172   0.0000       0.283640         7.7182 
 173   0.0000       0.285164         7.7597 
 174   0.0000       0.286941         7.8081 
 175   0.0000       0.289743         7.8843 
 176   0.0000       0.291051         7.9199 
 177   0.0000       0.292401         7.9566 
 178   0.0000       0.293304         7.9812 
 179   0.0000       0.295617         8.0442 
 180   0.0000       0.298352         8.1186 
 181   0.0000       0.303477         8.2580 
 182   0.0000       0.304869         8.2959 
 183   0.0000       0.308283         8.3888 
 184   0.0000       0.310281         8.4432 
 185   0.0000       0.313135         8.5208 
 186   0.0000       0.314627         8.5614 
 187   0.0000       0.316671         8.6171 
 188   0.0000       0.321250         8.7416 
 189   0.0000       0.326420         8.8823 
 190   0.0000       0.329344         8.9619 
 191   0.0000       0.331514         9.0209 
 192   0.0000       0.334485         9.1018 
 193   0.0000       0.337156         9.1745 
 194   0.0000       0.339449         9.2369 
 195   0.0000       0.343595         9.3497 
 196   0.0000       0.345667         9.4061 
 197   0.0000       0.348244         9.4762 
 198   0.0000       0.352192         9.5836 
 199   0.0000       0.356309         9.6957 
 200   0.0000       0.360113         9.7992 
 201   0.0000       0.362906         9.8752 
 202   0.0000       0.363960         9.9039 
 203   0.0000       0.364661         9.9229 
 204   0.0000       0.365165         9.9366 
 205   0.0000       0.369964        10.0672 
 206   0.0000       0.371815        10.1176 
 207   0.0000       0.373346        10.1593 
 208   0.0000       0.375433        10.2160 
 209   0.0000       0.377674        10.2770 
 210   0.0000       0.381581        10.3833 
 211   0.0000       0.385270        10.4837 
 212   0.0000       0.388368        10.5680 
 213   0.0000       0.393184        10.6991 
 214   0.0000       0.399440        10.8693 
 215   0.0000       0.402491        10.9523 
 216   0.0000       0.404837        11.0162 
 217   0.0000       0.407460        11.0876 
 218   0.0000       0.407955        11.1010 
 219   0.0000       0.410900        11.1811 
 220   0.0000       0.414826        11.2880 
 221   0.0000       0.416562        11.3352 
 222   0.0000       0.417665        11.3652 
 223   0.0000       0.426019        11.5926 
 224   0.0000       0.431651        11.7458 
 225   0.0000       0.434663        11.8278 
 226   0.0000       0.436498        11.8777 
 227   0.0000       0.439339        11.9550 
 228   0.0000       0.442623        12.0444 
 229   0.0000       0.444137        12.0856 
 230   0.0000       0.450548        12.2600 
 231   0.0000       0.455543        12.3959 
 232   0.0000       0.459275        12.4975 
 233   0.0000       0.462588        12.5877 
 234   0.0000       0.465572        12.6689 
 235   0.0000       0.476488        12.9659 
 236   0.0000       0.478192        13.0123 
 237   0.0000       0.479102        13.0370 
 238   0.0000       0.488308        13.2875 
 239   0.0000       0.494179        13.4473 
 240   0.0000       0.495756        13.4902 
 241   0.0000       0.498110        13.5543 
 242   0.0000       0.503974        13.7138 
 243   0.0000       0.506194        13.7742 
 244   0.0000       0.506572        13.7845 
 245   0.0000       0.512159        13.9366 
 246   0.0000       0.517618        14.0851 
 247   0.0000       0.519969        14.1491 
 248   0.0000       0.522547        14.2192 
 249   0.0000       0.525028        14.2867 
 250   0.0000       0.528406        14.3787 
 251   0.0000       0.534164        14.5353 
 252   0.0000       0.536059        14.5869 
 253   0.0000       0.537991        14.6395 
 254   0.0000       0.541000        14.7214 
 255   0.0000       0.547709        14.9039 
 256   0.0000       0.552385        15.0312 
 257   0.0000       0.553480        15.0610 
 258   0.0000       0.556294        15.1375 
 259   0.0000       0.557752        15.1772 
 260   0.0000       0.558475        15.1969 
 261   0.0000       0.561855        15.2888 
 262   0.0000       0.564828        15.3698 
 263   0.0000       0.568316        15.4647 
 264   0.0000       0.569286        15.4911 
 265   0.0000       0.571341        15.5470 
 266   0.0000       0.575501        15.6602 
 267   0.0000       0.577736        15.7210 
 268   0.0000       0.578358        15.7379 
 269   0.0000       0.581175        15.8146 
 270   0.0000       0.582092        15.8395 
 271   0.0000       0.583927        15.8895 
 272   0.0000       0.588811        16.0224 
 273   0.0000       0.589906        16.0522 
 274   0.0000       0.591503        16.0956 
 275   0.0000       0.592963        16.1353 
 276   0.0000       0.596816        16.2402 
 277   0.0000       0.597342        16.2545 
 278   0.0000       0.600119        16.3301 
 279   0.0000       0.601450        16.3663 
 280   0.0000       0.602455        16.3936 
 281   0.0000       0.603988        16.4353 
 282   0.0000       0.604582        16.4515 
 283   0.0000       0.607893        16.5416 
 284   0.0000       0.608736        16.5645 
 285   0.0000       0.610280        16.6065 
 286   0.0000       0.611930        16.6515 
 287   0.0000       0.613500        16.6942 
 288   0.0000       0.616511        16.7761 
 289   0.0000       0.617784        16.8108 
 290   0.0000       0.619606        16.8603 
 291   0.0000       0.622145        16.9294 
 292   0.0000       0.624589        16.9959 
 293   0.0000       0.626092        17.0368 
 294   0.0000       0.627546        17.0764 
 295   0.0000       0.629449        17.1282 
 296   0.0000       0.630694        17.1621 
 297   0.0000       0.632706        17.2168 
 298   0.0000       0.637116        17.3368 
 299   0.0000       0.641424        17.4540 
 300   0.0000       0.642459        17.4822 
 301   0.0000       0.644973        17.5506 
 302   0.0000       0.646748        17.5989 
 303   0.0000       0.649909        17.6849 
 304   0.0000       0.652512        17.7558 
 305   0.0000       0.653550        17.7840 
 306   0.0000       0.656522        17.8649 
 307   0.0000       0.659759        17.9529 
 308   0.0000       0.661503        18.0004 
 309   0.0000       0.668409        18.1883 
 310   0.0000       0.669988        18.2313 
 311   0.0000       0.671820        18.2811 
 312   0.0000       0.673578        18.3290 
 313   0.0000       0.676426        18.4065 
 314   0.0000       0.680242        18.5103 
 315   0.0000       0.684504        18.6263 
 316   0.0000       0.685247        18.6465 
 317   0.0000       0.688223        18.7275 
 318   0.0000       0.689664        18.7667 
 319   0.0000       0.693772        18.8785 
 320   0.0000       0.694884        18.9088 
 321   0.0000       0.698227        18.9997 
 322   0.0000       0.699296        19.0288 
 323   0.0000       0.703787        19.1510 
 324   0.0000       0.705132        19.1876 
 325   0.0000       0.706393        19.2219 
 326   0.0000       0.708189        19.2708 
 327   0.0000       0.709396        19.3036 
 328   0.0000       0.713361        19.4115 
 329   0.0000       0.714404        19.4399 
 330   0.0000       0.716734        19.5033 
 331   0.0000       0.719299        19.5731 
 332   0.0000       0.722162        19.6510 
 333   0.0000       0.724821        19.7234 
 334   0.0000       0.730482        19.8774 
 335   0.0000       0.731382        19.9019 
 336   0.0000       0.733705        19.9651 
 337   0.0000       0.736512        20.0415 
 338   0.0000       0.740812        20.1585 
 339   0.0000       0.747449        20.3391 
 340   0.0000       0.749417        20.3927 
 341   0.0000       0.750555        20.4236 
 342   0.0000       0.754205        20.5230 
 343   0.0000       0.759407        20.6645 
 344   0.0000       0.762011        20.7354 
 345   0.0000       0.764199        20.7949 
 346   0.0000       0.768856        20.9216 
 347   0.0000       0.770561        20.9680 
 348   0.0000       0.782467        21.2920 
 349   0.0000       0.783791        21.3280 
 350   0.0000       0.787070        21.4173 
 351   0.0000       0.790858        21.5203 
 352   0.0000       0.796987        21.6871 
 353   0.0000       0.798351        21.7242 
 354   0.0000       0.804742        21.8981 
 355   0.0000       0.811035        22.0694 
 356   0.0000       0.813478        22.1359 
 357   0.0000       0.822960        22.3939 
 358   0.0000       0.824525        22.4365 
 359   0.0000       0.828057        22.5326 
 360   0.0000       0.834390        22.7049 
 361   0.0000       0.835474        22.7344 
 362   0.0000       0.837428        22.7876 
 363   0.0000       0.843342        22.9485 
 364   0.0000       0.846850        23.0439 
 365   0.0000       0.850351        23.1392 
 366   0.0000       0.856617        23.3097 
 367   0.0000       0.863020        23.4840 
 368   0.0000       0.865686        23.5565 
 369   0.0000       0.866943        23.5907 
 370   0.0000       0.871089        23.7035 
 371   0.0000       0.875423        23.8215 
 372   0.0000       0.877708        23.8836 
 373   0.0000       0.884303        24.0631 
 374   0.0000       0.890254        24.2250 
 375   0.0000       0.893327        24.3087 
 376   0.0000       0.897843        24.4315 
 377   0.0000       0.900256        24.4972 
 378   0.0000       0.903006        24.5720 
 379   0.0000       0.910449        24.7746 
 380   0.0000       0.916822        24.9480 
 381   0.0000       0.918408        24.9911 
 382   0.0000       0.924926        25.1685 
 383   0.0000       0.931917        25.3588 
 384   0.0000       0.936180        25.4748 
 385   0.0000       0.937183        25.5020 
 386   0.0000       0.946475        25.7549 
 387   0.0000       0.949712        25.8430 
 388   0.0000       0.955537        26.0015 
 389   0.0000       0.958809        26.0905 
 390   0.0000       0.974283        26.5116 
 391   0.0000       0.983732        26.7687 
 392   0.0000       0.991062        26.9682 
 393   0.0000       0.996649        27.1202 
 394   0.0000       1.019889        27.7526 
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 1066   0.0000       4.069603       110.7395 
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 1080   0.0000       4.176522       113.6489 
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 1083   0.0000       4.186743       113.9271 
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 1089   0.0000       4.214039       114.6698 
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 1127   0.0000       4.393234       119.5460 
 1128   0.0000       4.399004       119.7030 
 1129   0.0000       4.402466       119.7972 
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 1131   0.0000       4.423895       120.3803 
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 1134   0.0000       4.440429       120.8302 
 1135   0.0000       4.447918       121.0340 
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 1147   0.0000       4.531466       123.3075 
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 1149   0.0000       4.551710       123.8583 
 1150   0.0000       4.558837       124.0523 
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 1158   0.0000       4.594148       125.0131 
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 1160   0.0000       4.596514       125.0775 
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 1185   0.0000       4.778417       130.0273 
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 1187   0.0000       4.784208       130.1849 
 1188   0.0000       4.795060       130.4802 
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 1197   0.0000       4.858247       132.1996 
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 1199   0.0000       4.867888       132.4620 
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 1204   0.0000       4.910581       133.6237 
 1205   0.0000       4.954868       134.8288 
 1206   0.0000       4.956101       134.8624 
 1207   0.0000       4.992106       135.8421 
 1208   0.0000       4.998416       136.0138 
 1209   0.0000       5.015330       136.4741 
 1210   0.0000       5.021129       136.6319 
 1211   0.0000       5.027619       136.8085 
 1212   0.0000       5.031464       136.9131 
 1213   0.0000       5.054005       137.5265 
 1214   0.0000       5.063885       137.7953 
 1215   0.0000       5.089021       138.4793 
 1216   0.0000       5.092117       138.5636 
 1217   0.0000       5.098753       138.7441 
 1218   0.0000       5.116901       139.2379 
 1219   0.0000       5.123781       139.4252 
 1220   0.0000       5.141282       139.9014 
 1221   0.0000       5.154346       140.2569 
 1222   0.0000       5.168259       140.6355 
 1223   0.0000       5.196820       141.4127 
 1224   0.0000       5.197843       141.4405 
 1225   0.0000       5.202088       141.5560 
 1226   0.0000       5.218138       141.9928 
 1227   0.0000       5.220551       142.0584 
 1228   0.0000       5.224057       142.1538 
 1229   0.0000       5.239472       142.5733 
 1230   0.0000       5.241141       142.6187 
 1231   0.0000       5.253763       142.9622 
 1232   0.0000       5.255656       143.0137 
 1233   0.0000       5.263588       143.2295 
 1234   0.0000       5.273525       143.4999 
 1235   0.0000       5.274645       143.5304 
 1236   0.0000       5.280266       143.6833 
 1237   0.0000       5.293106       144.0327 
 1238   0.0000       5.300545       144.2352 
 1239   0.0000       5.303536       144.3166 
 1240   0.0000       5.304603       144.3456 
 1241   0.0000       5.312548       144.5618 
 1242   0.0000       5.322983       144.8457 
 1243   0.0000       5.340641       145.3262 
 1244   0.0000       5.342274       145.3707 
 1245   0.0000       5.351051       145.6095 
 1246   0.0000       5.374304       146.2423 
 1247   0.0000       5.382669       146.4699 
 1248   0.0000       5.384213       146.5119 
 1249   0.0000       5.402444       147.0080 
 1250   0.0000       5.404972       147.0768 
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 1252   0.0000       5.417029       147.4049 
 1253   0.0000       5.421054       147.5144 
 1254   0.0000       5.423992       147.5943 
 1255   0.0000       5.447472       148.2333 
 1256   0.0000       5.450826       148.3245 
 1257   0.0000       5.461031       148.6022 
 1258   0.0000       5.465619       148.7270 
 1259   0.0000       5.495880       149.5505 
 1260   0.0000      23.297620       633.9605 
 1261   0.0000      23.312446       634.3639 
 1262   0.0000      23.341338       635.1501 
 1263   0.0000      23.373567       636.0271 
 1264   0.0000      23.408158       636.9684 
 1265   0.0000      23.471641       638.6958 
 1266   0.0000      23.577910       641.5875 
 1267   0.0000      23.583088       641.7284 
 1268   0.0000      23.584571       641.7688 
 1269   0.0000      23.592900       641.9955 
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 1273   0.0000      23.628939       642.9761 
 1274   0.0000      23.639328       643.2588 
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 1276   0.0000      23.652003       643.6037 
 1277   0.0000      23.653395       643.6416 
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 1279   0.0000      23.666608       644.0011 
 1280   0.0000      23.670559       644.1087 
 1281   0.0000      23.673780       644.1963 
 1282   0.0000      23.695324       644.7825 
 1283   0.0000      23.706233       645.0794 
 1284   0.0000      23.736404       645.9004 
 1285   0.0000      23.746120       646.1648 
 1286   0.0000      23.751114       646.3007 
 1287   0.0000      23.772486       646.8822 
 1288   0.0000      23.793848       647.4635 
 1289   0.0000      23.861166       649.2953 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.092505
   1 C :   -0.204306
   2 C :   -0.148775
   3 C :   -0.104667
   4 C :   -0.257731
   5 H :    0.097001
   6 H :    0.042104
   7 H :    0.090465
   8 H :    0.083639
   9 H :    0.091838
  10 H :    0.083772
  11 H :    0.041828
  12 H :    0.090133
  13 H :    0.089908
  14 H :    0.079240
  15 C :   -0.202331
  16 C :   -0.145813
  17 C :   -0.147165
  18 C :   -0.150654
  19 C :   -0.160817
  20 H :    0.077950
  21 H :    0.076256
  22 H :    0.088261
  23 H :    0.082052
  24 H :    0.077448
  25 H :    0.075935
  26 H :    0.083592
  27 H :    0.076712
  28 H :    0.081960
  29 H :    0.090958
  30 C :   -0.127245
  31 C :   -0.179851
  32 C :   -0.158321
  33 C :   -0.145687
  34 C :   -0.174546
  35 H :    0.052797
  36 H :    0.087433
  37 H :    0.087106
  38 H :    0.086151
  39 H :    0.084664
  40 H :    0.077820
  41 H :    0.095710
  42 H :    0.068552
  43 H :    0.083670
  44 H :    0.061863
  45 C :   -0.134537
  46 C :   -0.147717
  47 C :   -0.155369
  48 C :   -0.188314
  49 C :   -0.181020
  50 H :    0.065436
  51 H :    0.094972
  52 H :    0.073741
  53 H :    0.085856
  54 H :    0.070771
  55 H :    0.066190
  56 H :    0.083158
  57 H :    0.097129
  58 H :    0.090980
  59 H :    0.080871
  60 C :   -0.145828
  61 C :   -0.177236
  62 C :   -0.159795
  63 C :   -0.154483
  64 C :   -0.176559
  65 H :    0.084282
  66 H :    0.084024
  67 H :    0.082641
  68 H :    0.074461
  69 H :    0.078141
  70 H :    0.075493
  71 H :    0.084762
  72 H :    0.085569
  73 H :    0.086052
  74 H :    0.078236
  75 C :   -0.170523
  76 C :   -0.170809
  77 C :   -0.173378
  78 C :   -0.168172
  79 C :   -0.153256
  80 H :    0.094969
  81 H :    0.083037
  82 H :    0.097244
  83 H :    0.069054
  84 H :    0.081730
  85 H :    0.093323
  86 H :    0.081946
  87 H :    0.075825
  88 H :    0.095500
  89 H :    0.075202
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240670
   1 C :   -0.243528
   2 C :   -0.251070
   3 C :   -0.241704
   4 C :   -0.232767
   5 H :    0.110718
   6 H :    0.127023
   7 H :    0.124383
   8 H :    0.129118
   9 H :    0.120346
  10 H :    0.121029
  11 H :    0.125259
  12 H :    0.115701
  13 H :    0.109412
  14 H :    0.126080
  15 C :   -0.247603
  16 C :   -0.228867
  17 C :   -0.251663
  18 C :   -0.236156
  19 C :   -0.249685
  20 H :    0.121318
  21 H :    0.116739
  22 H :    0.117217
  23 H :    0.132368
  24 H :    0.118431
  25 H :    0.114913
  26 H :    0.127150
  27 H :    0.124588
  28 H :    0.117483
  29 H :    0.123182
  30 C :   -0.234154
  31 C :   -0.256812
  32 C :   -0.234588
  33 C :   -0.249012
  34 C :   -0.228834
  35 H :    0.121985
  36 H :    0.121022
  37 H :    0.117676
  38 H :    0.120520
  39 H :    0.115034
  40 H :    0.124544
  41 H :    0.116543
  42 H :    0.126370
  43 H :    0.117514
  44 H :    0.123409
  45 C :   -0.253179
  46 C :   -0.236779
  47 C :   -0.237916
  48 C :   -0.226240
  49 C :   -0.232709
  50 H :    0.126345
  51 H :    0.115889
  52 H :    0.119577
  53 H :    0.120738
  54 H :    0.120124
  55 H :    0.111169
  56 H :    0.123535
  57 H :    0.119414
  58 H :    0.111772
  59 H :    0.123112
  60 C :   -0.238606
  61 C :   -0.251987
  62 C :   -0.243752
  63 C :   -0.231743
  64 C :   -0.253014
  65 H :    0.127142
  66 H :    0.117135
  67 H :    0.119043
  68 H :    0.127364
  69 H :    0.120140
  70 H :    0.119652
  71 H :    0.121121
  72 H :    0.120876
  73 H :    0.119844
  74 H :    0.128367
  75 C :   -0.233228
  76 C :   -0.245046
  77 C :   -0.257055
  78 C :   -0.258010
  79 C :   -0.234364
  80 H :    0.118718
  81 H :    0.129300
  82 H :    0.121870
  83 H :    0.122324
  84 H :    0.123814
  85 H :    0.124718
  86 H :    0.121930
  87 H :    0.127700
  88 H :    0.116602
  89 H :    0.114328

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761014  s :     2.761014
      pz      :     1.024704  p :     3.043125
      px      :     1.011539
      py      :     1.006883
      dz2     :     0.059823  d :     0.395541
      dxz     :     0.088154
      dyz     :     0.054526
      dx2y2   :     0.096382
      dxy     :     0.096657
      f0      :     0.005576  f :     0.040989
      f+1     :     0.003083
      f-1     :     0.003684
      f+2     :     0.005601
      f-2     :     0.005710
      f+3     :     0.007029
      f-3     :     0.010308
  1 C s       :     2.773326  s :     2.773326
      pz      :     1.006847  p :     3.013189
      px      :     1.011693
      py      :     0.994649
      dz2     :     0.084810  d :     0.414988
      dxz     :     0.076057
      dyz     :     0.063278
      dx2y2   :     0.084293
      dxy     :     0.106551
      f0      :     0.004635  f :     0.042025
      f+1     :     0.006691
      f-1     :     0.002788
      f+2     :     0.004386
      f-2     :     0.008871
      f+3     :     0.007701
      f-3     :     0.006952
  2 C s       :     2.751126  s :     2.751126
      pz      :     1.017921  p :     3.036127
      px      :     1.008303
      py      :     1.009902
      dz2     :     0.077635  d :     0.418802
      dxz     :     0.061718
      dyz     :     0.096816
      dx2y2   :     0.089569
      dxy     :     0.093063
      f0      :     0.004637  f :     0.045016
      f+1     :     0.004895
      f-1     :     0.006743
      f+2     :     0.007349
      f-2     :     0.004875
      f+3     :     0.008547
      f-3     :     0.007970
  3 C s       :     2.763759  s :     2.763759
      pz      :     1.027183  p :     3.030676
      px      :     0.991820
      py      :     1.011673
      dz2     :     0.084359  d :     0.406495
      dxz     :     0.043288
      dyz     :     0.076808
      dx2y2   :     0.086812
      dxy     :     0.115228
      f0      :     0.006148  f :     0.040774
      f+1     :     0.002305
      f-1     :     0.004022
      f+2     :     0.007308
      f-2     :     0.005800
      f+3     :     0.008097
      f-3     :     0.007093
  4 C s       :     2.788346  s :     2.788346
      pz      :     1.024259  p :     3.028331
      px      :     1.001564
      py      :     1.002507
      dz2     :     0.036332  d :     0.378298
      dxz     :     0.071122
      dyz     :     0.098082
      dx2y2   :     0.079796
      dxy     :     0.092966
      f0      :     0.002871  f :     0.037793
      f+1     :     0.006459
      f-1     :     0.003842
      f+2     :     0.003110
      f-2     :     0.005754
      f+3     :     0.007485
      f-3     :     0.008272
  5 H s       :     0.820464  s :     0.820464
      pz      :     0.024586  p :     0.068818
      px      :     0.029167
      py      :     0.015065
  6 H s       :     0.809616  s :     0.809616
      pz      :     0.033738  p :     0.063361
      px      :     0.015549
      py      :     0.014074
  7 H s       :     0.820412  s :     0.820412
      pz      :     0.030264  p :     0.055205
      px      :     0.012119
      py      :     0.012821
  8 H s       :     0.817180  s :     0.817180
      pz      :     0.015346  p :     0.053702
      px      :     0.015663
      py      :     0.022692
  9 H s       :     0.818744  s :     0.818744
      pz      :     0.018567  p :     0.060910
      px      :     0.025919
      py      :     0.016424
 10 H s       :     0.817388  s :     0.817388
      pz      :     0.030637  p :     0.061582
      px      :     0.013930
      py      :     0.017015
 11 H s       :     0.817336  s :     0.817336
      pz      :     0.015137  p :     0.057404
      px      :     0.025929
      py      :     0.016338
 12 H s       :     0.817703  s :     0.817703
      pz      :     0.034881  p :     0.066596
      px      :     0.016146
      py      :     0.015569
 13 H s       :     0.829289  s :     0.829289
      pz      :     0.023495  p :     0.061300
      px      :     0.013014
      py      :     0.024791
 14 H s       :     0.822311  s :     0.822311
      pz      :     0.020212  p :     0.051609
      px      :     0.016838
      py      :     0.014559
 15 C s       :     2.782174  s :     2.782174
      pz      :     0.990643  p :     3.018275
      px      :     1.017333
      py      :     1.010299
      dz2     :     0.084087  d :     0.406934
      dxz     :     0.098656
      dyz     :     0.064386
      dx2y2   :     0.074204
      dxy     :     0.085601
      f0      :     0.005340  f :     0.040219
      f+1     :     0.005402
      f-1     :     0.006832
      f+2     :     0.006693
      f-2     :     0.004870
      f+3     :     0.006225
      f-3     :     0.004858
 16 C s       :     2.779526  s :     2.779526
      pz      :     1.000280  p :     3.023781
      px      :     1.007300
      py      :     1.016200
      dz2     :     0.081898  d :     0.384841
      dxz     :     0.073035
      dyz     :     0.092801
      dx2y2   :     0.090036
      dxy     :     0.047072
      f0      :     0.007657  f :     0.040719
      f+1     :     0.006353
      f-1     :     0.005066
      f+2     :     0.005975
      f-2     :     0.006590
      f+3     :     0.003625
      f-3     :     0.005452
 17 C s       :     2.757935  s :     2.757935
      pz      :     1.002082  p :     3.031585
      px      :     1.016238
      py      :     1.013265
      dz2     :     0.059780  d :     0.418280
      dxz     :     0.102312
      dyz     :     0.101727
      dx2y2   :     0.061085
      dxy     :     0.093377
      f0      :     0.005425  f :     0.043862
      f+1     :     0.005621
      f-1     :     0.008371
      f+2     :     0.006981
      f-2     :     0.005928
      f+3     :     0.004057
      f-3     :     0.007480
 18 C s       :     2.776949  s :     2.776949
      pz      :     1.005271  p :     3.015819
      px      :     0.999810
      py      :     1.010737
      dz2     :     0.097674  d :     0.401789
      dxz     :     0.084583
      dyz     :     0.085583
      dx2y2   :     0.053414
      dxy     :     0.080535
      f0      :     0.007951  f :     0.041599
      f+1     :     0.005091
      f-1     :     0.006957
      f+2     :     0.007888
      f-2     :     0.005735
      f+3     :     0.004740
      f-3     :     0.003237
 19 C s       :     2.770287  s :     2.770287
      pz      :     0.999944  p :     3.033818
      px      :     1.016741
      py      :     1.017133
      dz2     :     0.093611  d :     0.403040
      dxz     :     0.048499
      dyz     :     0.103431
      dx2y2   :     0.086544
      dxy     :     0.070955
      f0      :     0.007038  f :     0.042541
      f+1     :     0.005986
      f-1     :     0.006386
      f+2     :     0.003157
      f-2     :     0.008074
      f+3     :     0.004334
      f-3     :     0.007566
 20 H s       :     0.824094  s :     0.824094
      pz      :     0.023275  p :     0.054587
      px      :     0.019637
      py      :     0.011676
 21 H s       :     0.826217  s :     0.826217
      pz      :     0.012257  p :     0.057044
      px      :     0.017537
      py      :     0.027250
 22 H s       :     0.820780  s :     0.820780
      pz      :     0.018937  p :     0.062003
      px      :     0.012758
      py      :     0.030308
 23 H s       :     0.814160  s :     0.814160
      pz      :     0.013256  p :     0.053472
      px      :     0.027766
      py      :     0.012450
 24 H s       :     0.820934  s :     0.820934
      pz      :     0.023906  p :     0.060635
      px      :     0.021360
      py      :     0.015369
 25 H s       :     0.820054  s :     0.820054
      pz      :     0.017934  p :     0.065033
      px      :     0.024137
      py      :     0.022962
 26 H s       :     0.820440  s :     0.820440
      pz      :     0.013106  p :     0.052409
      px      :     0.027762
      py      :     0.011542
 27 H s       :     0.815682  s :     0.815682
      pz      :     0.013485  p :     0.059730
      px      :     0.020692
      py      :     0.025554
 28 H s       :     0.822377  s :     0.822377
      pz      :     0.012756  p :     0.060140
      px      :     0.032449
      py      :     0.014935
 29 H s       :     0.821811  s :     0.821811
      pz      :     0.025896  p :     0.055007
      px      :     0.013263
      py      :     0.015848
 30 C s       :     2.782947  s :     2.782947
      pz      :     1.009911  p :     3.027008
      px      :     0.992365
      py      :     1.024732
      dz2     :     0.087364  d :     0.385582
      dxz     :     0.069789
      dyz     :     0.081280
      dx2y2   :     0.060210
      dxy     :     0.086939
      f0      :     0.006270  f :     0.038617
      f+1     :     0.006098
      f-1     :     0.005707
      f+2     :     0.007453
      f-2     :     0.003604
      f+3     :     0.005904
      f-3     :     0.003581
 31 C s       :     2.769832  s :     2.769832
      pz      :     1.011928  p :     3.027804
      px      :     1.005129
      py      :     1.010747
      dz2     :     0.119668  d :     0.417649
      dxz     :     0.075877
      dyz     :     0.079322
      dx2y2   :     0.116470
      dxy     :     0.026311
      f0      :     0.007342  f :     0.041527
      f+1     :     0.007435
      f-1     :     0.006948
      f+2     :     0.005457
      f-2     :     0.008013
      f+3     :     0.003164
      f-3     :     0.003167
 32 C s       :     2.774543  s :     2.774543
      pz      :     1.000186  p :     3.022205
      px      :     1.008835
      py      :     1.013185
      dz2     :     0.057933  d :     0.397720
      dxz     :     0.084191
      dyz     :     0.112697
      dx2y2   :     0.070171
      dxy     :     0.072728
      f0      :     0.007938  f :     0.040119
      f+1     :     0.007424
      f-1     :     0.003304
      f+2     :     0.006721
      f-2     :     0.004854
      f+3     :     0.005568
      f-3     :     0.004310
 33 C s       :     2.765121  s :     2.765121
      pz      :     1.009810  p :     3.034602
      px      :     1.005465
      py      :     1.019327
      dz2     :     0.096878  d :     0.407528
      dxz     :     0.096849
      dyz     :     0.081610
      dx2y2   :     0.039630
      dxy     :     0.092561
      f0      :     0.007089  f :     0.041761
      f+1     :     0.010531
      f-1     :     0.005527
      f+2     :     0.005422
      f-2     :     0.004010
      f+3     :     0.005912
      f-3     :     0.003270
 34 C s       :     2.783368  s :     2.783368
      pz      :     1.011478  p :     3.026504
      px      :     0.993251
      py      :     1.021774
      dz2     :     0.089980  d :     0.380016
      dxz     :     0.103248
      dyz     :     0.060685
      dx2y2   :     0.076472
      dxy     :     0.049631
      f0      :     0.006997  f :     0.038945
      f+1     :     0.007482
      f-1     :     0.007242
      f+2     :     0.002402
      f-2     :     0.006483
      f+3     :     0.002747
      f-3     :     0.005592
 35 H s       :     0.819015  s :     0.819015
      pz      :     0.026657  p :     0.058999
      px      :     0.012414
      py      :     0.019928
 36 H s       :     0.822234  s :     0.822234
      pz      :     0.012902  p :     0.056744
      px      :     0.021153
      py      :     0.022689
 37 H s       :     0.823165  s :     0.823165
      pz      :     0.012578  p :     0.059159
      px      :     0.033438
      py      :     0.013143
 38 H s       :     0.822323  s :     0.822323
      pz      :     0.011500  p :     0.057156
      px      :     0.013125
      py      :     0.032532
 39 H s       :     0.823572  s :     0.823572
      pz      :     0.017997  p :     0.061394
      px      :     0.017077
      py      :     0.026320
 40 H s       :     0.820092  s :     0.820092
      pz      :     0.018878  p :     0.055364
      px      :     0.011326
      py      :     0.025160
 41 H s       :     0.823259  s :     0.823259
      pz      :     0.020588  p :     0.060198
      px      :     0.016554
      py      :     0.023056
 42 H s       :     0.812442  s :     0.812442
      pz      :     0.013337  p :     0.061188
      px      :     0.020343
      py      :     0.027509
 43 H s       :     0.820544  s :     0.820544
      pz      :     0.013504  p :     0.061942
      px      :     0.013350
      py      :     0.035088
 44 H s       :     0.822338  s :     0.822338
      pz      :     0.017106  p :     0.054253
      px      :     0.020959
      py      :     0.016188
 45 C s       :     2.765383  s :     2.765383
      pz      :     1.006823  p :     3.031538
      px      :     1.011550
      py      :     1.013165
      dz2     :     0.056200  d :     0.413587
      dxz     :     0.103446
      dyz     :     0.097499
      dx2y2   :     0.086466
      dxy     :     0.069975
      f0      :     0.004708  f :     0.042671
      f+1     :     0.003278
      f-1     :     0.009751
      f+2     :     0.006378
      f-2     :     0.007020
      f+3     :     0.005392
      f-3     :     0.006144
 46 C s       :     2.784518  s :     2.784518
      pz      :     1.007469  p :     3.020177
      px      :     1.003833
      py      :     1.008875
      dz2     :     0.058386  d :     0.392957
      dxz     :     0.084327
      dyz     :     0.092378
      dx2y2   :     0.049560
      dxy     :     0.108306
      f0      :     0.006054  f :     0.039126
      f+1     :     0.003187
      f-1     :     0.006334
      f+2     :     0.006213
      f-2     :     0.006007
      f+3     :     0.004631
      f-3     :     0.006700
 47 C s       :     2.783057  s :     2.783057
      pz      :     1.010543  p :     3.034162
      px      :     1.019768
      py      :     1.003851
      dz2     :     0.058599  d :     0.384063
      dxz     :     0.060127
      dyz     :     0.103356
      dx2y2   :     0.096579
      dxy     :     0.065402
      f0      :     0.003850  f :     0.036635
      f+1     :     0.004005
      f-1     :     0.006610
      f+2     :     0.005987
      f-2     :     0.004499
      f+3     :     0.006521
      f-3     :     0.005162
 48 C s       :     2.797337  s :     2.797337
      pz      :     1.007448  p :     3.035635
      px      :     1.013509
      py      :     1.014678
      dz2     :     0.080449  d :     0.357369
      dxz     :     0.077832
      dyz     :     0.050256
      dx2y2   :     0.058041
      dxy     :     0.090790
      f0      :     0.003894  f :     0.035899
      f+1     :     0.005876
      f-1     :     0.004918
      f+2     :     0.007056
      f-2     :     0.003872
      f+3     :     0.004005
      f-3     :     0.006277
 49 C s       :     2.779757  s :     2.779757
      pz      :     1.004642  p :     3.027029
      px      :     1.018298
      py      :     1.004089
      dz2     :     0.074423  d :     0.387939
      dxz     :     0.075115
      dyz     :     0.096942
      dx2y2   :     0.087341
      dxy     :     0.054118
      f0      :     0.007513  f :     0.037984
      f+1     :     0.003764
      f-1     :     0.005852
      f+2     :     0.004917
      f-2     :     0.007133
      f+3     :     0.004698
      f-3     :     0.004107
 50 H s       :     0.814888  s :     0.814888
      pz      :     0.022148  p :     0.058768
      px      :     0.022822
      py      :     0.013798
 51 H s       :     0.821857  s :     0.821857
      pz      :     0.017580  p :     0.062255
      px      :     0.029359
      py      :     0.015316
 52 H s       :     0.822670  s :     0.822670
      pz      :     0.014902  p :     0.057753
      px      :     0.025929
      py      :     0.016923
 53 H s       :     0.821390  s :     0.821390
      pz      :     0.019026  p :     0.057872
      px      :     0.019666
      py      :     0.019180
 54 H s       :     0.822170  s :     0.822170
      pz      :     0.025691  p :     0.057706
      px      :     0.012507
      py      :     0.019507
 55 H s       :     0.822968  s :     0.822968
      pz      :     0.018489  p :     0.065863
      px      :     0.032992
      py      :     0.014382
 56 H s       :     0.819019  s :     0.819019
      pz      :     0.027614  p :     0.057446
      px      :     0.017889
      py      :     0.011943
 57 H s       :     0.821640  s :     0.821640
      pz      :     0.011565  p :     0.058946
      px      :     0.024401
      py      :     0.022980
 58 H s       :     0.823663  s :     0.823663
      pz      :     0.015887  p :     0.064565
      px      :     0.032896
      py      :     0.015781
 59 H s       :     0.821180  s :     0.821180
      pz      :     0.016711  p :     0.055708
      px      :     0.013879
      py      :     0.025119
 60 C s       :     2.776619  s :     2.776619
      pz      :     1.004512  p :     3.028014
      px      :     1.006501
      py      :     1.017001
      dz2     :     0.096739  d :     0.393053
      dxz     :     0.086174
      dyz     :     0.031887
      dx2y2   :     0.107615
      dxy     :     0.070638
      f0      :     0.003361  f :     0.040920
      f+1     :     0.007158
      f-1     :     0.005169
      f+2     :     0.004932
      f-2     :     0.008495
      f+3     :     0.005745
      f-3     :     0.006059
 61 C s       :     2.778260  s :     2.778260
      pz      :     1.010038  p :     3.014638
      px      :     0.994996
      py      :     1.009604
      dz2     :     0.092471  d :     0.417668
      dxz     :     0.085240
      dyz     :     0.100691
      dx2y2   :     0.056055
      dxy     :     0.083211
      f0      :     0.006456  f :     0.041421
      f+1     :     0.009800
      f-1     :     0.004746
      f+2     :     0.007228
      f-2     :     0.003920
      f+3     :     0.005289
      f-3     :     0.003982
 62 C s       :     2.774545  s :     2.774545
      pz      :     1.016913  p :     3.029345
      px      :     0.992243
      py      :     1.020188
      dz2     :     0.086626  d :     0.399038
      dxz     :     0.095225
      dyz     :     0.072564
      dx2y2   :     0.053748
      dxy     :     0.090875
      f0      :     0.007426  f :     0.040824
      f+1     :     0.008072
      f-1     :     0.005861
      f+2     :     0.004577
      f-2     :     0.005982
      f+3     :     0.005163
      f-3     :     0.003744
 63 C s       :     2.778728  s :     2.778728
      pz      :     1.010747  p :     3.027723
      px      :     0.997495
      py      :     1.019481
      dz2     :     0.083826  d :     0.385742
      dxz     :     0.079501
      dyz     :     0.080067
      dx2y2   :     0.079075
      dxy     :     0.063272
      f0      :     0.006054  f :     0.039551
      f+1     :     0.006914
      f-1     :     0.005577
      f+2     :     0.007156
      f-2     :     0.003533
      f+3     :     0.004532
      f-3     :     0.005784
 64 C s       :     2.774284  s :     2.774284
      pz      :     1.011102  p :     3.019869
      px      :     0.993059
      py      :     1.015708
      dz2     :     0.100539  d :     0.417810
      dxz     :     0.089760
      dyz     :     0.079408
      dx2y2   :     0.050628
      dxy     :     0.097475
      f0      :     0.008646  f :     0.041052
      f+1     :     0.006888
      f-1     :     0.004057
      f+2     :     0.008087
      f-2     :     0.004886
      f+3     :     0.004783
      f-3     :     0.003705
 65 H s       :     0.816227  s :     0.816227
      pz      :     0.028973  p :     0.056631
      px      :     0.014169
      py      :     0.013489
 66 H s       :     0.823147  s :     0.823147
      pz      :     0.012358  p :     0.059718
      px      :     0.012717
      py      :     0.034644
 67 H s       :     0.822810  s :     0.822810
      pz      :     0.012374  p :     0.058148
      px      :     0.023981
      py      :     0.021792
 68 H s       :     0.820852  s :     0.820852
      pz      :     0.017803  p :     0.051783
      px      :     0.011309
      py      :     0.022671
 69 H s       :     0.820014  s :     0.820014
      pz      :     0.018744  p :     0.059846
      px      :     0.018258
      py      :     0.022844
 70 H s       :     0.822638  s :     0.822638
      pz      :     0.012298  p :     0.057710
      px      :     0.016850
      py      :     0.028562
 71 H s       :     0.818082  s :     0.818082
      pz      :     0.026428  p :     0.060797
      px      :     0.013844
      py      :     0.020525
 72 H s       :     0.821117  s :     0.821117
      pz      :     0.012649  p :     0.058007
      px      :     0.014048
      py      :     0.031311
 73 H s       :     0.822463  s :     0.822463
      pz      :     0.012823  p :     0.057694
      px      :     0.024735
      py      :     0.020135
 74 H s       :     0.816389  s :     0.816389
      pz      :     0.014250  p :     0.055244
      px      :     0.015779
      py      :     0.025215
 75 C s       :     2.776870  s :     2.776870
      pz      :     1.010480  p :     3.029952
      px      :     1.018182
      py      :     1.001290
      dz2     :     0.077552  d :     0.386738
      dxz     :     0.051079
      dyz     :     0.105443
      dx2y2   :     0.087069
      dxy     :     0.065594
      f0      :     0.005710  f :     0.039669
      f+1     :     0.006155
      f-1     :     0.006289
      f+2     :     0.003824
      f-2     :     0.008056
      f+3     :     0.005934
      f-3     :     0.003700
 76 C s       :     2.776241  s :     2.776241
      pz      :     1.021313  p :     3.032987
      px      :     1.011433
      py      :     1.000241
      dz2     :     0.082591  d :     0.395398
      dxz     :     0.074130
      dyz     :     0.070353
      dx2y2   :     0.065432
      dxy     :     0.102892
      f0      :     0.004373  f :     0.040420
      f+1     :     0.006675
      f-1     :     0.005557
      f+2     :     0.008139
      f-2     :     0.004790
      f+3     :     0.004023
      f-3     :     0.006863
 77 C s       :     2.776399  s :     2.776399
      pz      :     1.008969  p :     3.024325
      px      :     1.007588
      py      :     1.007768
      dz2     :     0.081335  d :     0.413302
      dxz     :     0.084805
      dyz     :     0.101605
      dx2y2   :     0.101118
      dxy     :     0.044439
      f0      :     0.009759  f :     0.043030
      f+1     :     0.003790
      f-1     :     0.005849
      f+2     :     0.006231
      f-2     :     0.008422
      f+3     :     0.005243
      f-3     :     0.003736
 78 C s       :     2.773184  s :     2.773184
      pz      :     0.998477  p :     3.020707
      px      :     1.005467
      py      :     1.016763
      dz2     :     0.088606  d :     0.421944
      dxz     :     0.073679
      dyz     :     0.092131
      dx2y2   :     0.094778
      dxy     :     0.072750
      f0      :     0.004409  f :     0.042175
      f+1     :     0.005276
      f-1     :     0.008334
      f+2     :     0.004327
      f-2     :     0.007552
      f+3     :     0.005364
      f-3     :     0.006914
 79 C s       :     2.775883  s :     2.775883
      pz      :     1.005799  p :     3.029454
      px      :     1.019642
      py      :     1.004013
      dz2     :     0.081181  d :     0.388566
      dxz     :     0.088679
      dyz     :     0.069423
      dx2y2   :     0.062562
      dxy     :     0.086721
      f0      :     0.006528  f :     0.040461
      f+1     :     0.003495
      f-1     :     0.008671
      f+2     :     0.007928
      f-2     :     0.004135
      f+3     :     0.005890
      f-3     :     0.003815
 80 H s       :     0.818612  s :     0.818612
      pz      :     0.014653  p :     0.062670
      px      :     0.034727
      py      :     0.013290
 81 H s       :     0.813399  s :     0.813399
      pz      :     0.021789  p :     0.057302
      px      :     0.016689
      py      :     0.018824
 82 H s       :     0.815205  s :     0.815205
      pz      :     0.027545  p :     0.062926
      px      :     0.021511
      py      :     0.013869
 83 H s       :     0.825007  s :     0.825007
      pz      :     0.011149  p :     0.052668
      px      :     0.023091
      py      :     0.018429
 84 H s       :     0.822316  s :     0.822316
      pz      :     0.013537  p :     0.053870
      px      :     0.029276
      py      :     0.011056
 85 H s       :     0.819103  s :     0.819103
      pz      :     0.017115  p :     0.056179
      px      :     0.012356
      py      :     0.026708
 86 H s       :     0.824227  s :     0.824227
      pz      :     0.013157  p :     0.053843
      px      :     0.029132
      py      :     0.011553
 87 H s       :     0.815642  s :     0.815642
      pz      :     0.027487  p :     0.056658
      px      :     0.016385
      py      :     0.012786
 88 H s       :     0.825750  s :     0.825750
      pz      :     0.011996  p :     0.057648
      px      :     0.018564
      py      :     0.027088
 89 H s       :     0.823768  s :     0.823768
      pz      :     0.021731  p :     0.061904
      px      :     0.026844
      py      :     0.013329


                      *****************************
                      * 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      6.0925     6.0000    -0.0925     3.8915     3.8915     0.0000
  1 C      6.2043     6.0000    -0.2043     3.9197     3.9197    -0.0000
  2 C      6.1488     6.0000    -0.1488     3.9381     3.9381     0.0000
  3 C      6.1047     6.0000    -0.1047     3.8758     3.8758     0.0000
  4 C      6.2577     6.0000    -0.2577     3.9230     3.9230     0.0000
  5 H      0.9030     1.0000     0.0970     0.9728     0.9728    -0.0000
  6 H      0.9579     1.0000     0.0421     0.9913     0.9913     0.0000
  7 H      0.9095     1.0000     0.0905     0.9672     0.9672    -0.0000
  8 H      0.9164     1.0000     0.0836     0.9725     0.9725     0.0000
  9 H      0.9082     1.0000     0.0918     0.9734     0.9734     0.0000
 10 H      0.9162     1.0000     0.0838     0.9753     0.9753     0.0000
 11 H      0.9582     1.0000     0.0418     0.9939     0.9939     0.0000
 12 H      0.9099     1.0000     0.0901     0.9732     0.9732     0.0000
 13 H      0.9101     1.0000     0.0899     0.9621     0.9621     0.0000
 14 H      0.9208     1.0000     0.0792     0.9730     0.9730     0.0000
 15 C      6.2023     6.0000    -0.2023     3.8710     3.8710     0.0000
 16 C      6.1458     6.0000    -0.1458     3.9112     3.9112     0.0000
 17 C      6.1472     6.0000    -0.1472     3.9026     3.9026    -0.0000
 18 C      6.1507     6.0000    -0.1507     3.8949     3.8949    -0.0000
 19 C      6.1608     6.0000    -0.1608     3.8936     3.8936     0.0000
 20 H      0.9221     1.0000     0.0779     0.9711     0.9711    -0.0000
 21 H      0.9237     1.0000     0.0763     0.9746     0.9746     0.0000
 22 H      0.9117     1.0000     0.0883     0.9818     0.9818     0.0000
 23 H      0.9179     1.0000     0.0821     0.9749     0.9749     0.0000
 24 H      0.9226     1.0000     0.0774     0.9770     0.9770    -0.0000
 25 H      0.9241     1.0000     0.0759     0.9798     0.9798     0.0000
 26 H      0.9164     1.0000     0.0836     0.9763     0.9763     0.0000
 27 H      0.9233     1.0000     0.0767     0.9767     0.9767    -0.0000
 28 H      0.9180     1.0000     0.0820     0.9759     0.9759     0.0000
 29 H      0.9090     1.0000     0.0910     0.9711     0.9711     0.0000
 30 C      6.1272     6.0000    -0.1272     3.8929     3.8929     0.0000
 31 C      6.1799     6.0000    -0.1799     3.9017     3.9017     0.0000
 32 C      6.1583     6.0000    -0.1583     3.9044     3.9044    -0.0000
 33 C      6.1457     6.0000    -0.1457     3.8945     3.8945     0.0000
 34 C      6.1745     6.0000    -0.1745     3.9036     3.9036    -0.0000
 35 H      0.9472     1.0000     0.0528     0.9990     0.9990     0.0000
 36 H      0.9126     1.0000     0.0874     0.9759     0.9759     0.0000
 37 H      0.9129     1.0000     0.0871     0.9752     0.9752     0.0000
 38 H      0.9138     1.0000     0.0862     0.9617     0.9617     0.0000
 39 H      0.9153     1.0000     0.0847     0.9751     0.9751    -0.0000
 40 H      0.9222     1.0000     0.0778     0.9788     0.9788    -0.0000
 41 H      0.9043     1.0000     0.0957     0.9730     0.9730     0.0000
 42 H      0.9314     1.0000     0.0686     0.9757     0.9757     0.0000
 43 H      0.9163     1.0000     0.0837     0.9810     0.9810    -0.0000
 44 H      0.9381     1.0000     0.0619     0.9771     0.9771     0.0000
 45 C      6.1345     6.0000    -0.1345     3.9122     3.9122    -0.0000
 46 C      6.1477     6.0000    -0.1477     3.8982     3.8982     0.0000
 47 C      6.1554     6.0000    -0.1554     3.9065     3.9065     0.0000
 48 C      6.1883     6.0000    -0.1883     3.8916     3.8916     0.0000
 49 C      6.1810     6.0000    -0.1810     3.9259     3.9259    -0.0000
 50 H      0.9346     1.0000     0.0654     0.9787     0.9787     0.0000
 51 H      0.9050     1.0000     0.0950     0.9775     0.9775    -0.0000
 52 H      0.9263     1.0000     0.0737     0.9776     0.9776     0.0000
 53 H      0.9141     1.0000     0.0859     0.9795     0.9795    -0.0000
 54 H      0.9292     1.0000     0.0708     0.9727     0.9727     0.0000
 55 H      0.9338     1.0000     0.0662     0.9922     0.9922     0.0000
 56 H      0.9168     1.0000     0.0832     0.9785     0.9785    -0.0000
 57 H      0.9029     1.0000     0.0971     0.9746     0.9746    -0.0000
 58 H      0.9090     1.0000     0.0910     0.9759     0.9759    -0.0000
 59 H      0.9191     1.0000     0.0809     0.9739     0.9739     0.0000
 60 C      6.1458     6.0000    -0.1458     3.8953     3.8953    -0.0000
 61 C      6.1772     6.0000    -0.1772     3.8884     3.8884    -0.0000
 62 C      6.1598     6.0000    -0.1598     3.8891     3.8891    -0.0000
 63 C      6.1545     6.0000    -0.1545     3.8985     3.8985     0.0000
 64 C      6.1766     6.0000    -0.1766     3.8907     3.8907     0.0000
 65 H      0.9157     1.0000     0.0843     0.9776     0.9776    -0.0000
 66 H      0.9160     1.0000     0.0840     0.9764     0.9764    -0.0000
 67 H      0.9174     1.0000     0.0826     0.9762     0.9762    -0.0000
 68 H      0.9255     1.0000     0.0745     0.9745     0.9745     0.0000
 69 H      0.9219     1.0000     0.0781     0.9774     0.9774    -0.0000
 70 H      0.9245     1.0000     0.0755     0.9816     0.9816     0.0000
 71 H      0.9152     1.0000     0.0848     0.9761     0.9761     0.0000
 72 H      0.9144     1.0000     0.0856     0.9772     0.9772    -0.0000
 73 H      0.9139     1.0000     0.0861     0.9750     0.9750     0.0000
 74 H      0.9218     1.0000     0.0782     0.9736     0.9736     0.0000
 75 C      6.1705     6.0000    -0.1705     3.8906     3.8906    -0.0000
 76 C      6.1708     6.0000    -0.1708     3.8929     3.8929    -0.0000
 77 C      6.1734     6.0000    -0.1734     3.8896     3.8896    -0.0000
 78 C      6.1682     6.0000    -0.1682     3.8464     3.8464    -0.0000
 79 C      6.1533     6.0000    -0.1533     3.8922     3.8922     0.0000
 80 H      0.9050     1.0000     0.0950     0.9773     0.9773    -0.0000
 81 H      0.9170     1.0000     0.0830     0.9776     0.9776     0.0000
 82 H      0.9028     1.0000     0.0972     0.9753     0.9753    -0.0000
 83 H      0.9309     1.0000     0.0691     0.9815     0.9815    -0.0000
 84 H      0.9183     1.0000     0.0817     0.9725     0.9725    -0.0000
 85 H      0.9067     1.0000     0.0933     0.9712     0.9712    -0.0000
 86 H      0.9181     1.0000     0.0819     0.9695     0.9695     0.0000
 87 H      0.9242     1.0000     0.0758     0.9695     0.9695    -0.0000
 88 H      0.9045     1.0000     0.0955     0.9678     0.9678     0.0000
 89 H      0.9248     1.0000     0.0752     0.9781     0.9781     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9825 B(  0-C ,  4-C ) :   0.9727 B(  0-C ,  5-H ) :   0.9931 
B(  0-C ,  6-H ) :   0.9967 B(  1-C ,  2-C ) :   0.9878 B(  1-C ,  7-H ) :   0.9883 
B(  1-C ,  8-H ) :   0.9970 B(  2-C ,  3-C ) :   0.9708 B(  2-C ,  9-H ) :   0.9992 
B(  2-C , 10-H ) :   0.9966 B(  3-C ,  4-C ) :   0.9747 B(  3-C , 11-H ) :   1.0002 
B(  3-C , 12-H ) :   1.0081 B(  4-C , 13-H ) :   0.9779 B(  4-C , 14-H ) :   1.0044 
B( 15-C , 16-C ) :   0.9655 B( 15-C , 19-C ) :   0.9571 B( 15-C , 20-H ) :   0.9983 
B( 15-C , 21-H ) :   0.9938 B( 16-C , 17-C ) :   0.9866 B( 16-C , 22-H ) :   0.9830 
B( 16-C , 23-H ) :   0.9888 B( 17-C , 18-C ) :   0.9673 B( 17-C , 24-H ) :   0.9866 
B( 17-C , 25-H ) :   0.9991 B( 18-C , 19-C ) :   0.9767 B( 18-C , 26-H ) :   0.9827 
B( 18-C , 27-H ) :   0.9949 B( 19-C , 28-H ) :   0.9916 B( 19-C , 29-H ) :   0.9882 
B( 30-C , 31-C ) :   0.9754 B( 30-C , 34-C ) :   0.9713 B( 30-C , 35-H ) :   1.0077 
B( 30-C , 36-H ) :   0.9860 B( 31-C , 32-C ) :   0.9697 B( 31-C , 37-H ) :   0.9876 
B( 31-C , 38-H ) :   0.9963 B( 32-C , 33-C ) :   0.9748 B( 32-C , 39-H ) :   0.9879 
B( 32-C , 40-H ) :   0.9926 B( 33-C , 34-C ) :   0.9745 B( 33-C , 41-H ) :   0.9837 
B( 33-C , 42-H ) :   0.9990 B( 34-C , 43-H ) :   0.9893 B( 34-C , 44-H ) :   0.9866 
B( 45-C , 46-C ) :   0.9805 B( 45-C , 49-C ) :   0.9809 B( 45-C , 50-H ) :   0.9969 
B( 45-C , 51-H ) :   0.9861 B( 46-C , 47-C ) :   0.9748 B( 46-C , 52-H ) :   0.9890 
B( 46-C , 53-H ) :   0.9877 B( 47-C , 48-C ) :   0.9716 B( 47-C , 54-H ) :   0.9829 
B( 47-C , 55-H ) :   1.0043 B( 48-C , 49-C ) :   0.9786 B( 48-C , 56-H ) :   0.9896 
B( 48-C , 57-H ) :   0.9842 B( 49-C , 58-H ) :   0.9922 B( 49-C , 59-H ) :   0.9940 
B( 60-C , 61-C ) :   0.9749 B( 60-C , 64-C ) :   0.9702 B( 60-C , 65-H ) :   0.9891 
B( 60-C , 66-H ) :   0.9868 B( 61-C , 62-C ) :   0.9652 B( 61-C , 67-H ) :   0.9922 
B( 61-C , 68-H ) :   0.9948 B( 62-C , 63-C ) :   0.9662 B( 62-C , 69-H ) :   0.9945 
B( 62-C , 70-H ) :   0.9921 B( 63-C , 64-C ) :   0.9722 B( 63-C , 71-H ) :   0.9922 
B( 63-C , 72-H ) :   0.9908 B( 64-C , 73-H ) :   0.9881 B( 64-C , 74-H ) :   0.9959 
B( 75-C , 76-C ) :   0.9644 B( 75-C , 79-C ) :   0.9691 B( 75-C , 80-H ) :   0.9944 
B( 75-C , 81-H ) :   0.9928 B( 76-C , 77-C ) :   0.9715 B( 76-C , 82-H ) :   0.9935 
B( 76-C , 83-H ) :   0.9948 B( 77-C , 78-C ) :   0.9542 B( 77-C , 84-H ) :   0.9901 
B( 77-C , 85-H ) :   0.9920 B( 78-C , 79-C ) :   0.9587 B( 78-C , 86-H ) :   0.9905 
B( 78-C , 87-H ) :   0.9924 B( 79-C , 88-H ) :   0.9831 B( 79-C , 89-H ) :   0.9942 


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

Total SCF time: 0 days 0 hours 4 min 9 sec 

Total time                  ....     249.423 sec
Sum of individual times     ....     245.589 sec  ( 98.5%)

Fock matrix formation       ....     231.954 sec  ( 93.0%)
  Split-RI-J                ....      21.477 sec  (  9.3% of F)
  Chain of spheres X        ....     209.583 sec  ( 90.4% of F)
Diagonalization             ....       2.100 sec  (  0.8%)
Density matrix formation    ....       0.333 sec  (  0.1%)
Population analysis         ....       0.530 sec  (  0.2%)
Initial guess               ....       2.092 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.555 sec  (  0.6%)
SOSCF solution              ....       1.854 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 304.2 MB


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

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.116 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.856 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 (    1.735 sec)
  Aux angular momentum 1               ... done (    2.711 sec)
  Aux angular momentum 2               ... done (    2.837 sec)
  Aux angular momentum 3               ... done (    1.849 sec)
  Aux angular momentum 4               ... done (    0.783 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.205 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.765 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.581 sec

  Phase 2 completed in     7.892 sec
RI-Integral transformation completed in    18.105 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 =  1270.773 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.076901638 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24035
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4100.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6492e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4929e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.9411e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.6749e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   5.0735e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   9.5135e-05 (   9.8 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   401628
Total number of batches                      ...     6321
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4463
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 :   -0.099542
   1 C :   -0.213427
   2 C :   -0.157349
   3 C :   -0.111859
   4 C :   -0.265765
   5 H :    0.101327
   6 H :    0.045696
   7 H :    0.094607
   8 H :    0.087878
   9 H :    0.095777
  10 H :    0.087848
  11 H :    0.045000
  12 H :    0.094362
  13 H :    0.093206
  14 H :    0.083624
  15 C :   -0.210022
  16 C :   -0.153535
  17 C :   -0.154813
  18 C :   -0.158473
  19 C :   -0.168976
  20 H :    0.082083
  21 H :    0.079849
  22 H :    0.092169
  23 H :    0.085973
  24 H :    0.081149
  25 H :    0.080025
  26 H :    0.087391
  27 H :    0.080777
  28 H :    0.085683
  29 H :    0.095014
  30 C :   -0.136144
  31 C :   -0.187992
  32 C :   -0.166521
  33 C :   -0.153159
  34 C :   -0.181736
  35 H :    0.056788
  36 H :    0.091419
  37 H :    0.091403
  38 H :    0.090157
  39 H :    0.088567
  40 H :    0.081835
  41 H :    0.100008
  42 H :    0.072041
  43 H :    0.087760
  44 H :    0.065512
  45 C :   -0.142245
  46 C :   -0.155880
  47 C :   -0.163057
  48 C :   -0.196065
  49 C :   -0.188910
  50 H :    0.069421
  51 H :    0.098943
  52 H :    0.077600
  53 H :    0.089749
  54 H :    0.075038
  55 H :    0.070257
  56 H :    0.087191
  57 H :    0.101392
  58 H :    0.094653
  59 H :    0.084722
  60 C :   -0.153326
  61 C :   -0.184884
  62 C :   -0.167681
  63 C :   -0.161758
  64 C :   -0.184316
  65 H :    0.088154
  66 H :    0.087742
  67 H :    0.086566
  68 H :    0.078319
  69 H :    0.081946
  70 H :    0.079357
  71 H :    0.088415
  72 H :    0.089324
  73 H :    0.089917
  74 H :    0.082053
  75 C :   -0.177797
  76 C :   -0.178393
  77 C :   -0.182711
  78 C :   -0.175897
  79 C :   -0.161160
  80 H :    0.098887
  81 H :    0.086897
  82 H :    0.101413
  83 H :    0.072707
  84 H :    0.085998
  85 H :    0.097410
  86 H :    0.086311
  87 H :    0.079677
  88 H :    0.099516
  89 H :    0.078893
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243604
   1 C :   -0.247333
   2 C :   -0.253871
   3 C :   -0.244860
   4 C :   -0.237029
   5 H :    0.112522
   6 H :    0.128646
   7 H :    0.126090
   8 H :    0.130846
   9 H :    0.121971
  10 H :    0.122655
  11 H :    0.126841
  12 H :    0.117412
  13 H :    0.111192
  14 H :    0.127854
  15 C :   -0.251385
  16 C :   -0.232483
  17 C :   -0.254369
  18 C :   -0.239852
  19 C :   -0.252880
  20 H :    0.123011
  21 H :    0.118452
  22 H :    0.119030
  23 H :    0.134041
  24 H :    0.120048
  25 H :    0.116572
  26 H :    0.128897
  27 H :    0.126223
  28 H :    0.119118
  29 H :    0.124942
  30 C :   -0.237936
  31 C :   -0.260010
  32 C :   -0.238259
  33 C :   -0.251982
  34 C :   -0.232601
  35 H :    0.123707
  36 H :    0.122830
  37 H :    0.119464
  38 H :    0.122120
  39 H :    0.116803
  40 H :    0.126274
  41 H :    0.118385
  42 H :    0.127882
  43 H :    0.119329
  44 H :    0.125108
  45 C :   -0.256002
  46 C :   -0.240502
  47 C :   -0.241338
  48 C :   -0.230259
  49 C :   -0.236269
  50 H :    0.127884
  51 H :    0.117711
  52 H :    0.121315
  53 H :    0.122568
  54 H :    0.121979
  55 H :    0.112913
  56 H :    0.125365
  57 H :    0.121341
  58 H :    0.113564
  59 H :    0.124836
  60 C :   -0.242046
  61 C :   -0.255476
  62 C :   -0.247132
  63 C :   -0.235255
  64 C :   -0.256337
  65 H :    0.128885
  66 H :    0.118911
  67 H :    0.120804
  68 H :    0.129009
  69 H :    0.121806
  70 H :    0.121390
  71 H :    0.122829
  72 H :    0.122648
  73 H :    0.121624
  74 H :    0.129979
  75 C :   -0.236697
  76 C :   -0.248474
  77 C :   -0.260520
  78 C :   -0.261312
  79 C :   -0.237916
  80 H :    0.120475
  81 H :    0.130975
  82 H :    0.123608
  83 H :    0.124011
  84 H :    0.125514
  85 H :    0.126423
  86 H :    0.123662
  87 H :    0.129306
  88 H :    0.118434
  89 H :    0.115955

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759300  s :     2.759300
      pz      :     1.016538  p :     3.015528
      px      :     1.002354
      py      :     0.996636
      dz2     :     0.065791  d :     0.421902
      dxz     :     0.093310
      dyz     :     0.059709
      dx2y2   :     0.100681
      dxy     :     0.102411
      f0      :     0.006405  f :     0.046874
      f+1     :     0.004007
      f-1     :     0.004455
      f+2     :     0.006308
      f-2     :     0.006507
      f+3     :     0.008111
      f-3     :     0.011081
  1 C s       :     2.771601  s :     2.771601
      pz      :     0.998891  p :     2.987129
      px      :     1.002143
      py      :     0.986095
      dz2     :     0.089902  d :     0.440689
      dxz     :     0.081556
      dyz     :     0.068646
      dx2y2   :     0.089125
      dxy     :     0.111460
      f0      :     0.005509  f :     0.047914
      f+1     :     0.007537
      f-1     :     0.003593
      f+2     :     0.005210
      f-2     :     0.009656
      f+3     :     0.008653
      f-3     :     0.007756
  2 C s       :     2.749410  s :     2.749410
      pz      :     1.009856  p :     3.009219
      px      :     0.999255
      py      :     1.000108
      dz2     :     0.082742  d :     0.444257
      dxz     :     0.067538
      dyz     :     0.101300
      dx2y2   :     0.095160
      dxy     :     0.097518
      f0      :     0.005481  f :     0.050985
      f+1     :     0.005643
      f-1     :     0.007622
      f+2     :     0.008307
      f-2     :     0.005656
      f+3     :     0.009327
      f-3     :     0.008948
  3 C s       :     2.762007  s :     2.762007
      pz      :     1.019040  p :     3.003663
      px      :     0.982880
      py      :     1.001742
      dz2     :     0.089834  d :     0.432521
      dxz     :     0.049265
      dyz     :     0.081640
      dx2y2   :     0.092325
      dxy     :     0.119457
      f0      :     0.007055  f :     0.046669
      f+1     :     0.003035
      f-1     :     0.004897
      f+2     :     0.008026
      f-2     :     0.006544
      f+3     :     0.008876
      f-3     :     0.008236
  4 C s       :     2.786683  s :     2.786683
      pz      :     1.016246  p :     3.001828
      px      :     0.992112
      py      :     0.993470
      dz2     :     0.042191  d :     0.404999
      dxz     :     0.076463
      dyz     :     0.103096
      dx2y2   :     0.084672
      dxy     :     0.098576
      f0      :     0.003614  f :     0.043520
      f+1     :     0.007108
      f-1     :     0.004633
      f+2     :     0.003963
      f-2     :     0.006783
      f+3     :     0.008332
      f-3     :     0.009086
  5 H s       :     0.812982  s :     0.812982
      pz      :     0.026453  p :     0.074496
      px      :     0.031549
      py      :     0.016495
  6 H s       :     0.802054  s :     0.802054
      pz      :     0.036486  p :     0.069301
      px      :     0.017244
      py      :     0.015570
  7 H s       :     0.812913  s :     0.812913
      pz      :     0.032974  p :     0.060997
      px      :     0.013654
      py      :     0.014370
  8 H s       :     0.809599  s :     0.809599
      pz      :     0.017012  p :     0.059555
      px      :     0.017446
      py      :     0.025097
  9 H s       :     0.811494  s :     0.811494
      pz      :     0.020177  p :     0.066535
      px      :     0.028230
      py      :     0.018129
 10 H s       :     0.810102  s :     0.810102
      pz      :     0.033218  p :     0.067244
      px      :     0.015292
      py      :     0.018734
 11 H s       :     0.809806  s :     0.809806
      pz      :     0.016693  p :     0.063353
      px      :     0.028453
      py      :     0.018207
 12 H s       :     0.810208  s :     0.810208
      pz      :     0.037755  p :     0.072380
      px      :     0.017529
      py      :     0.017096
 13 H s       :     0.821784  s :     0.821784
      pz      :     0.025512  p :     0.067024
      px      :     0.014485
      py      :     0.027026
 14 H s       :     0.814631  s :     0.814631
      pz      :     0.022310  p :     0.057515
      px      :     0.018759
      py      :     0.016447
 15 C s       :     2.780379  s :     2.780379
      pz      :     0.982049  p :     2.992475
      px      :     1.008825
      py      :     1.001601
      dz2     :     0.089333  d :     0.432488
      dxz     :     0.103718
      dyz     :     0.069275
      dx2y2   :     0.079142
      dxy     :     0.091020
      f0      :     0.006116  f :     0.046043
      f+1     :     0.006512
      f-1     :     0.007567
      f+2     :     0.007402
      f-2     :     0.005636
      f+3     :     0.007202
      f-3     :     0.005609
 16 C s       :     2.777852  s :     2.777852
      pz      :     0.990865  p :     2.997729
      px      :     0.999257
      py      :     1.007607
      dz2     :     0.086595  d :     0.410437
      dxz     :     0.078544
      dyz     :     0.097647
      dx2y2   :     0.094865
      dxy     :     0.052786
      f0      :     0.008447  f :     0.046465
      f+1     :     0.007215
      f-1     :     0.005813
      f+2     :     0.006942
      f-2     :     0.007416
      f+3     :     0.004408
      f-3     :     0.006224
 17 C s       :     2.756141  s :     2.756141
      pz      :     0.993365  p :     3.005175
      px      :     1.007758
      py      :     1.004053
      dz2     :     0.064783  d :     0.443278
      dxz     :     0.107347
      dyz     :     0.106756
      dx2y2   :     0.065954
      dxy     :     0.098437
      f0      :     0.006190  f :     0.049774
      f+1     :     0.006427
      f-1     :     0.009107
      f+2     :     0.007775
      f-2     :     0.007190
      f+3     :     0.004887
      f-3     :     0.008198
 18 C s       :     2.775217  s :     2.775217
      pz      :     0.995581  p :     2.990099
      px      :     0.992177
      py      :     1.002340
      dz2     :     0.102095  d :     0.427132
      dxz     :     0.089457
      dyz     :     0.090886
      dx2y2   :     0.058804
      dxy     :     0.085890
      f0      :     0.008727  f :     0.047403
      f+1     :     0.005890
      f-1     :     0.007951
      f+2     :     0.008652
      f-2     :     0.006684
      f+3     :     0.005523
      f-3     :     0.003975
 19 C s       :     2.768590  s :     2.768590
      pz      :     0.991233  p :     3.007336
      px      :     1.008591
      py      :     1.007512
      dz2     :     0.098782  d :     0.428555
      dxz     :     0.053879
      dyz     :     0.108208
      dx2y2   :     0.091212
      dxy     :     0.076473
      f0      :     0.007812  f :     0.048399
      f+1     :     0.006754
      f-1     :     0.007518
      f+2     :     0.003927
      f-2     :     0.008800
      f+3     :     0.005264
      f-3     :     0.008324
 20 H s       :     0.816599  s :     0.816599
      pz      :     0.025652  p :     0.060390
      px      :     0.021654
      py      :     0.013084
 21 H s       :     0.818722  s :     0.818722
      pz      :     0.013669  p :     0.062825
      px      :     0.019309
      py      :     0.029847
 22 H s       :     0.813493  s :     0.813493
      pz      :     0.020630  p :     0.067477
      px      :     0.014093
      py      :     0.032754
 23 H s       :     0.806908  s :     0.806908
      pz      :     0.014732  p :     0.059051
      px      :     0.030391
      py      :     0.013928
 24 H s       :     0.813649  s :     0.813649
      pz      :     0.026141  p :     0.066303
      px      :     0.023262
      py      :     0.016899
 25 H s       :     0.812732  s :     0.812732
      pz      :     0.019604  p :     0.070696
      px      :     0.026164
      py      :     0.024928
 26 H s       :     0.813148  s :     0.813148
      pz      :     0.014676  p :     0.057956
      px      :     0.030258
      py      :     0.013021
 27 H s       :     0.808338  s :     0.808338
      pz      :     0.014908  p :     0.065440
      px      :     0.022586
      py      :     0.027945
 28 H s       :     0.815047  s :     0.815047
      pz      :     0.014185  p :     0.065835
      px      :     0.035224
      py      :     0.016426
 29 H s       :     0.814504  s :     0.814504
      pz      :     0.028325  p :     0.060554
      px      :     0.014683
      py      :     0.017546
 30 C s       :     2.781284  s :     2.781284
      pz      :     1.000972  p :     3.000720
      px      :     0.983228
      py      :     1.016520
      dz2     :     0.092311  d :     0.411546
      dxz     :     0.075036
      dyz     :     0.086746
      dx2y2   :     0.065566
      dxy     :     0.091887
      f0      :     0.007004  f :     0.044386
      f+1     :     0.006890
      f-1     :     0.006690
      f+2     :     0.008196
      f-2     :     0.004521
      f+3     :     0.006663
      f-3     :     0.004422
 31 C s       :     2.768098  s :     2.768098
      pz      :     1.001627  p :     3.001463
      px      :     0.997222
      py      :     1.002614
      dz2     :     0.123771  d :     0.442996
      dxz     :     0.081163
      dyz     :     0.084561
      dx2y2   :     0.121129
      dxy     :     0.032372
      f0      :     0.008111  f :     0.047453
      f+1     :     0.008431
      f-1     :     0.007936
      f+2     :     0.006274
      f-2     :     0.008771
      f+3     :     0.003979
      f-3     :     0.003952
 32 C s       :     2.772846  s :     2.772846
      pz      :     0.991348  p :     2.996258
      px      :     0.999188
      py      :     1.005721
      dz2     :     0.063322  d :     0.423215
      dxz     :     0.089407
      dyz     :     0.117404
      dx2y2   :     0.075361
      dxy     :     0.077721
      f0      :     0.008676  f :     0.045940
      f+1     :     0.008253
      f-1     :     0.004129
      f+2     :     0.007682
      f-2     :     0.005789
      f+3     :     0.006307
      f-3     :     0.005105
 33 C s       :     2.763382  s :     2.763382
      pz      :     0.999979  p :     3.007736
      px      :     0.996322
      py      :     1.011435
      dz2     :     0.102217  d :     0.433206
      dxz     :     0.101270
      dyz     :     0.086505
      dx2y2   :     0.045573
      dxy     :     0.097640
      f0      :     0.008162  f :     0.047658
      f+1     :     0.011282
      f-1     :     0.006428
      f+2     :     0.006137
      f-2     :     0.004846
      f+3     :     0.006742
      f-3     :     0.004060
 34 C s       :     2.781721  s :     2.781721
      pz      :     1.001862  p :     3.000086
      px      :     0.984194
      py      :     1.014030
      dz2     :     0.095500  d :     0.406121
      dxz     :     0.107411
      dyz     :     0.065871
      dx2y2   :     0.082019
      dxy     :     0.055319
      f0      :     0.008028  f :     0.044673
      f+1     :     0.008268
      f-1     :     0.008071
      f+2     :     0.003159
      f-2     :     0.007164
      f+3     :     0.003494
      f-3     :     0.006489
 35 H s       :     0.811576  s :     0.811576
      pz      :     0.029110  p :     0.064717
      px      :     0.013830
      py      :     0.021777
 36 H s       :     0.814846  s :     0.814846
      pz      :     0.014359  p :     0.062325
      px      :     0.023170
      py      :     0.024796
 37 H s       :     0.815734  s :     0.815734
      pz      :     0.013964  p :     0.064801
      px      :     0.036352
      py      :     0.014485
 38 H s       :     0.814861  s :     0.814861
      pz      :     0.012954  p :     0.063019
      px      :     0.014589
      py      :     0.035475
 39 H s       :     0.816207  s :     0.816207
      pz      :     0.019762  p :     0.066990
      px      :     0.018710
      py      :     0.028518
 40 H s       :     0.812751  s :     0.812751
      pz      :     0.020893  p :     0.060975
      px      :     0.012695
      py      :     0.027387
 41 H s       :     0.815871  s :     0.815871
      pz      :     0.022522  p :     0.065743
      px      :     0.018171
      py      :     0.025050
 42 H s       :     0.805017  s :     0.805017
      pz      :     0.014783  p :     0.067102
      px      :     0.022381
      py      :     0.029937
 43 H s       :     0.813080  s :     0.813080
      pz      :     0.014886  p :     0.067591
      px      :     0.014729
      py      :     0.037975
 44 H s       :     0.814900  s :     0.814900
      pz      :     0.019013  p :     0.059993
      px      :     0.023080
      py      :     0.017899
 45 C s       :     2.763601  s :     2.763601
      pz      :     0.998086  p :     3.005165
      px      :     1.004048
      py      :     1.003031
      dz2     :     0.061176  d :     0.438664
      dxz     :     0.108271
      dyz     :     0.102931
      dx2y2   :     0.091303
      dxy     :     0.074984
      f0      :     0.005482  f :     0.048572
      f+1     :     0.004017
      f-1     :     0.010527
      f+2     :     0.007521
      f-2     :     0.007936
      f+3     :     0.006179
      f-3     :     0.006910
 46 C s       :     2.782802  s :     2.782802
      pz      :     0.998568  p :     2.994384
      px      :     0.995748
      py      :     1.000069
      dz2     :     0.063281  d :     0.418421
      dxz     :     0.089466
      dyz     :     0.097576
      dx2y2   :     0.054936
      dxy     :     0.113162
      f0      :     0.006783  f :     0.044894
      f+1     :     0.003971
      f-1     :     0.007046
      f+2     :     0.006993
      f-2     :     0.007215
      f+3     :     0.005411
      f-3     :     0.007475
 47 C s       :     2.781318  s :     2.781318
      pz      :     1.002022  p :     3.007527
      px      :     1.011235
      py      :     0.994269
      dz2     :     0.064011  d :     0.410095
      dxz     :     0.065923
      dyz     :     0.107952
      dx2y2   :     0.101454
      dxy     :     0.070755
      f0      :     0.004590  f :     0.042398
      f+1     :     0.004734
      f-1     :     0.007496
      f+2     :     0.006868
      f-2     :     0.005367
      f+3     :     0.007410
      f-3     :     0.005933
 48 C s       :     2.795697  s :     2.795697
      pz      :     0.998754  p :     3.009202
      px      :     1.005029
      py      :     1.005419
      dz2     :     0.085637  d :     0.383831
      dxz     :     0.083440
      dyz     :     0.055578
      dx2y2   :     0.063505
      dxy     :     0.095670
      f0      :     0.004636  f :     0.041529
      f+1     :     0.006904
      f-1     :     0.005647
      f+2     :     0.007777
      f-2     :     0.004624
      f+3     :     0.004897
      f-3     :     0.007044
 49 C s       :     2.777993  s :     2.777993
      pz      :     0.995277  p :     3.001025
      px      :     1.010194
      py      :     0.995554
      dz2     :     0.079081  d :     0.413513
      dxz     :     0.080478
      dyz     :     0.102054
      dx2y2   :     0.092518
      dxy     :     0.059382
      f0      :     0.008220  f :     0.043738
      f+1     :     0.004618
      f-1     :     0.006644
      f+2     :     0.006068
      f-2     :     0.007891
      f+3     :     0.005434
      f-3     :     0.004863
 50 H s       :     0.807592  s :     0.807592
      pz      :     0.024389  p :     0.064524
      px      :     0.024894
      py      :     0.015242
 51 H s       :     0.814559  s :     0.814559
      pz      :     0.019234  p :     0.067730
      px      :     0.031723
      py      :     0.016774
 52 H s       :     0.815303  s :     0.815303
      pz      :     0.016459  p :     0.063382
      px      :     0.028229
      py      :     0.018695
 53 H s       :     0.814013  s :     0.814013
      pz      :     0.020809  p :     0.063419
      px      :     0.021481
      py      :     0.021129
 54 H s       :     0.814546  s :     0.814546
      pz      :     0.028068  p :     0.063475
      px      :     0.013929
      py      :     0.021478
 55 H s       :     0.815471  s :     0.815471
      pz      :     0.020047  p :     0.071616
      px      :     0.035800
      py      :     0.015768
 56 H s       :     0.811533  s :     0.811533
      pz      :     0.030118  p :     0.063102
      px      :     0.019640
      py      :     0.013344
 57 H s       :     0.814192  s :     0.814192
      pz      :     0.012927  p :     0.064466
      px      :     0.026488
      py      :     0.025051
 58 H s       :     0.816285  s :     0.816285
      pz      :     0.017366  p :     0.070151
      px      :     0.035562
      py      :     0.017223
 59 H s       :     0.813793  s :     0.813793
      pz      :     0.018454  p :     0.061371
      px      :     0.015330
      py      :     0.027587
 60 C s       :     2.774914  s :     2.774914
      pz      :     0.996256  p :     3.001928
      px      :     0.996443
      py      :     1.009229
      dz2     :     0.101362  d :     0.418465
      dxz     :     0.091414
      dyz     :     0.037842
      dx2y2   :     0.111970
      dxy     :     0.075878
      f0      :     0.004194  f :     0.046739
      f+1     :     0.008016
      f-1     :     0.005956
      f+2     :     0.005716
      f-2     :     0.009318
      f+3     :     0.006498
      f-3     :     0.007041
 61 C s       :     2.776446  s :     2.776446
      pz      :     1.000572  p :     2.989070
      px      :     0.986500
      py      :     1.001998
      dz2     :     0.097672  d :     0.442669
      dxz     :     0.089726
      dyz     :     0.105383
      dx2y2   :     0.061443
      dxy     :     0.088445
      f0      :     0.007472  f :     0.047292
      f+1     :     0.010513
      f-1     :     0.005726
      f+2     :     0.007948
      f-2     :     0.004751
      f+3     :     0.006003
      f-3     :     0.004877
 62 C s       :     2.772794  s :     2.772794
      pz      :     1.007454  p :     3.003186
      px      :     0.982974
      py      :     1.012759
      dz2     :     0.092014  d :     0.424501
      dxz     :     0.099471
      dyz     :     0.077677
      dx2y2   :     0.059694
      dxy     :     0.095643
      f0      :     0.008388  f :     0.046651
      f+1     :     0.008877
      f-1     :     0.006738
      f+2     :     0.005304
      f-2     :     0.006704
      f+3     :     0.006154
      f-3     :     0.004486
 63 C s       :     2.777003  s :     2.777003
      pz      :     1.001868  p :     3.001713
      px      :     0.987851
      py      :     1.011995
      dz2     :     0.088937  d :     0.411231
      dxz     :     0.084404
      dyz     :     0.085283
      dx2y2   :     0.084443
      dxy     :     0.068163
      f0      :     0.006829  f :     0.045307
      f+1     :     0.007788
      f-1     :     0.006512
      f+2     :     0.007980
      f-2     :     0.004279
      f+3     :     0.005421
      f-3     :     0.006499
 64 C s       :     2.772476  s :     2.772476
      pz      :     1.001495  p :     2.994161
      px      :     0.984719
      py      :     1.007947
      dz2     :     0.104795  d :     0.442758
      dxz     :     0.095047
      dyz     :     0.084411
      dx2y2   :     0.055964
      dxy     :     0.102541
      f0      :     0.009406  f :     0.046941
      f+1     :     0.007861
      f-1     :     0.004888
      f+2     :     0.008788
      f-2     :     0.005974
      f+3     :     0.005520
      f-3     :     0.004504
 65 H s       :     0.808974  s :     0.808974
      pz      :     0.031567  p :     0.062141
      px      :     0.015653
      py      :     0.014921
 66 H s       :     0.815864  s :     0.815864
      pz      :     0.013690  p :     0.065225
      px      :     0.014071
      py      :     0.037463
 67 H s       :     0.815417  s :     0.815417
      pz      :     0.013804  p :     0.063778
      px      :     0.026232
      py      :     0.023743
 68 H s       :     0.813480  s :     0.813480
      pz      :     0.019798  p :     0.057511
      px      :     0.012752
      py      :     0.024962
 69 H s       :     0.812681  s :     0.812681
      pz      :     0.020607  p :     0.065513
      px      :     0.020094
      py      :     0.024812
 70 H s       :     0.815305  s :     0.815305
      pz      :     0.013691  p :     0.063305
      px      :     0.018605
      py      :     0.031008
 71 H s       :     0.810815  s :     0.810815
      pz      :     0.028813  p :     0.066356
      px      :     0.015196
      py      :     0.022348
 72 H s       :     0.813829  s :     0.813829
      pz      :     0.014094  p :     0.063523
      px      :     0.015552
      py      :     0.033877
 73 H s       :     0.815095  s :     0.815095
      pz      :     0.014234  p :     0.063281
      px      :     0.027070
      py      :     0.021977
 74 H s       :     0.809063  s :     0.809063
      pz      :     0.015892  p :     0.060958
      px      :     0.017513
      py      :     0.027552
 75 C s       :     2.775174  s :     2.775174
      pz      :     1.001407  p :     3.003534
      px      :     1.010281
      py      :     0.991846
      dz2     :     0.082872  d :     0.412553
      dxz     :     0.056771
      dyz     :     0.109837
      dx2y2   :     0.092177
      dxy     :     0.070896
      f0      :     0.006484  f :     0.045436
      f+1     :     0.006964
      f-1     :     0.007202
      f+2     :     0.004583
      f-2     :     0.008794
      f+3     :     0.006837
      f-3     :     0.004571
 76 C s       :     2.774550  s :     2.774550
      pz      :     1.012522  p :     3.006503
      px      :     1.003142
      py      :     0.990840
      dz2     :     0.087560  d :     0.421183
      dxz     :     0.079951
      dyz     :     0.075241
      dx2y2   :     0.070897
      dxy     :     0.107534
      f0      :     0.005099  f :     0.046238
      f+1     :     0.007640
      f-1     :     0.006349
      f+2     :     0.008882
      f-2     :     0.005614
      f+3     :     0.004915
      f-3     :     0.007739
 77 C s       :     2.774700  s :     2.774700
      pz      :     0.999439  p :     2.998059
      px      :     0.999653
      py      :     0.998968
      dz2     :     0.085858  d :     0.438838
      dxz     :     0.090067
      dyz     :     0.106844
      dx2y2   :     0.106118
      dxy     :     0.049951
      f0      :     0.010444  f :     0.048923
      f+1     :     0.004654
      f-1     :     0.006703
      f+2     :     0.007443
      f-2     :     0.009195
      f+3     :     0.005995
      f-3     :     0.004488
 78 C s       :     2.771393  s :     2.771393
      pz      :     0.990003  p :     2.994347
      px      :     0.997787
      py      :     1.006557
      dz2     :     0.093390  d :     0.447463
      dxz     :     0.078947
      dyz     :     0.097469
      dx2y2   :     0.099615
      dxy     :     0.078041
      f0      :     0.005242  f :     0.048109
      f+1     :     0.006017
      f-1     :     0.009196
      f+2     :     0.005340
      f-2     :     0.008364
      f+3     :     0.006267
      f-3     :     0.007683
 79 C s       :     2.774212  s :     2.774212
      pz      :     0.996456  p :     3.003139
      px      :     1.011369
      py      :     0.995315
      dz2     :     0.086178  d :     0.414331
      dxz     :     0.093593
      dyz     :     0.074718
      dx2y2   :     0.067818
      dxy     :     0.092024
      f0      :     0.007308  f :     0.046234
      f+1     :     0.004386
      f-1     :     0.009469
      f+2     :     0.008629
      f-2     :     0.005055
      f+3     :     0.006819
      f-3     :     0.004568
 80 H s       :     0.811308  s :     0.811308
      pz      :     0.015986  p :     0.068218
      px      :     0.037502
      py      :     0.014730
 81 H s       :     0.806075  s :     0.806075
      pz      :     0.023874  p :     0.062951
      px      :     0.018324
      py      :     0.020753
 82 H s       :     0.807904  s :     0.807904
      pz      :     0.029904  p :     0.068489
      px      :     0.023256
      py      :     0.015329
 83 H s       :     0.817595  s :     0.817595
      pz      :     0.012543  p :     0.058394
      px      :     0.025395
      py      :     0.020456
 84 H s       :     0.814905  s :     0.814905
      pz      :     0.015124  p :     0.059581
      px      :     0.032006
      py      :     0.012451
 85 H s       :     0.811707  s :     0.811707
      pz      :     0.018834  p :     0.061870
      px      :     0.013835
      py      :     0.029201
 86 H s       :     0.816763  s :     0.816763
      pz      :     0.014689  p :     0.059575
      px      :     0.031874
      py      :     0.013012
 87 H s       :     0.808107  s :     0.808107
      pz      :     0.030166  p :     0.062587
      px      :     0.018063
      py      :     0.014359
 88 H s       :     0.818404  s :     0.818404
      pz      :     0.013340  p :     0.063161
      px      :     0.020272
      py      :     0.029549
 89 H s       :     0.816396  s :     0.816396
      pz      :     0.023696  p :     0.067649
      px      :     0.029130
      py      :     0.014822


                      *****************************
                      * 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      6.0995     6.0000    -0.0995     3.9967     3.6794     0.3173
  1 C      6.2134     6.0000    -0.2134     4.0358     3.7032     0.3326
  2 C      6.1573     6.0000    -0.1573     4.0465     3.7316     0.3149
  3 C      6.1119     6.0000    -0.1119     3.9824     3.6619     0.3205
  4 C      6.2658     6.0000    -0.2658     4.0430     3.7014     0.3415
  5 H      0.8987     1.0000     0.1013     0.9812     0.9337     0.0475
  6 H      0.9543     1.0000     0.0457     1.0028     0.9475     0.0553
  7 H      0.9054     1.0000     0.0946     0.9763     0.9227     0.0536
  8 H      0.9121     1.0000     0.0879     0.9819     0.9270     0.0549
  9 H      0.9042     1.0000     0.0958     0.9822     0.9316     0.0506
 10 H      0.9122     1.0000     0.0878     0.9842     0.9342     0.0500
 11 H      0.9550     1.0000     0.0450     1.0064     0.9474     0.0590
 12 H      0.9056     1.0000     0.0944     0.9821     0.9322     0.0499
 13 H      0.9068     1.0000     0.0932     0.9728     0.9186     0.0542
 14 H      0.9164     1.0000     0.0836     0.9822     0.9259     0.0563
 15 C      6.2100     6.0000    -0.2100     3.9849     3.6550     0.3299
 16 C      6.1535     6.0000    -0.1535     4.0186     3.6986     0.3200
 17 C      6.1548     6.0000    -0.1548     4.0088     3.6969     0.3119
 18 C      6.1585     6.0000    -0.1585     4.0032     3.6818     0.3214
 19 C      6.1690     6.0000    -0.1690     4.0031     3.6836     0.3195
 20 H      0.9179     1.0000     0.0821     0.9808     0.9265     0.0543
 21 H      0.9202     1.0000     0.0798     0.9849     0.9300     0.0549
 22 H      0.9078     1.0000     0.0922     0.9908     0.9409     0.0499
 23 H      0.9140     1.0000     0.0860     0.9843     0.9310     0.0533
 24 H      0.9189     1.0000     0.0811     0.9869     0.9356     0.0513
 25 H      0.9200     1.0000     0.0800     0.9892     0.9399     0.0493
 26 H      0.9126     1.0000     0.0874     0.9858     0.9315     0.0543
 27 H      0.9192     1.0000     0.0808     0.9864     0.9346     0.0518
 28 H      0.9143     1.0000     0.0857     0.9854     0.9336     0.0518
 29 H      0.9050     1.0000     0.0950     0.9800     0.9283     0.0518
 30 C      6.1361     6.0000    -0.1361     4.0031     3.6761     0.3270
 31 C      6.1880     6.0000    -0.1880     4.0132     3.6903     0.3229
 32 C      6.1665     6.0000    -0.1665     4.0140     3.6926     0.3215
 33 C      6.1532     6.0000    -0.1532     4.0029     3.6831     0.3198
 34 C      6.1817     6.0000    -0.1817     4.0135     3.6859     0.3276
 35 H      0.9432     1.0000     0.0568     1.0088     0.9546     0.0541
 36 H      0.9086     1.0000     0.0914     0.9850     0.9328     0.0522
 37 H      0.9086     1.0000     0.0914     0.9842     0.9332     0.0510
 38 H      0.9098     1.0000     0.0902     0.9712     0.9179     0.0533
 39 H      0.9114     1.0000     0.0886     0.9846     0.9341     0.0504
 40 H      0.9182     1.0000     0.0818     0.9882     0.9350     0.0532
 41 H      0.9000     1.0000     0.1000     0.9817     0.9320     0.0497
 42 H      0.9280     1.0000     0.0720     0.9862     0.9319     0.0543
 43 H      0.9122     1.0000     0.0878     0.9903     0.9394     0.0509
 44 H      0.9345     1.0000     0.0655     0.9882     0.9317     0.0565
 45 C      6.1422     6.0000    -0.1422     4.0182     3.7044     0.3138
 46 C      6.1559     6.0000    -0.1559     4.0074     3.6840     0.3234
 47 C      6.1631     6.0000    -0.1631     4.0176     3.6894     0.3282
 48 C      6.1961     6.0000    -0.1961     4.0055     3.6735     0.3320
 49 C      6.1889     6.0000    -0.1889     4.0355     3.7124     0.3231
 50 H      0.9306     1.0000     0.0694     0.9886     0.9361     0.0525
 51 H      0.9011     1.0000     0.0989     0.9863     0.9373     0.0490
 52 H      0.9224     1.0000     0.0776     0.9874     0.9347     0.0527
 53 H      0.9103     1.0000     0.0897     0.9887     0.9368     0.0519
 54 H      0.9250     1.0000     0.0750     0.9826     0.9285     0.0541
 55 H      0.9297     1.0000     0.0703     1.0020     0.9508     0.0512
 56 H      0.9128     1.0000     0.0872     0.9877     0.9348     0.0529
 57 H      0.8986     1.0000     0.1014     0.9830     0.9325     0.0505
 58 H      0.9053     1.0000     0.0947     0.9852     0.9351     0.0501
 59 H      0.9153     1.0000     0.0847     0.9834     0.9299     0.0535
 60 C      6.1533     6.0000    -0.1533     4.0019     3.6850     0.3169
 61 C      6.1849     6.0000    -0.1849     3.9986     3.6755     0.3230
 62 C      6.1677     6.0000    -0.1677     3.9983     3.6775     0.3209
 63 C      6.1618     6.0000    -0.1618     4.0049     3.6874     0.3175
 64 C      6.1843     6.0000    -0.1843     4.0011     3.6797     0.3213
 65 H      0.9118     1.0000     0.0882     0.9867     0.9347     0.0520
 66 H      0.9123     1.0000     0.0877     0.9858     0.9353     0.0506
 67 H      0.9134     1.0000     0.0866     0.9856     0.9335     0.0521
 68 H      0.9217     1.0000     0.0783     0.9843     0.9289     0.0554
 69 H      0.9181     1.0000     0.0819     0.9869     0.9351     0.0518
 70 H      0.9206     1.0000     0.0794     0.9911     0.9384     0.0527
 71 H      0.9116     1.0000     0.0884     0.9857     0.9344     0.0512
 72 H      0.9107     1.0000     0.0893     0.9864     0.9351     0.0514
 73 H      0.9101     1.0000     0.0899     0.9844     0.9321     0.0523
 74 H      0.9179     1.0000     0.0821     0.9832     0.9294     0.0538
 75 C      6.1778     6.0000    -0.1778     4.0003     3.6782     0.3221
 76 C      6.1784     6.0000    -0.1784     4.0033     3.6793     0.3240
 77 C      6.1827     6.0000    -0.1827     4.0027     3.6751     0.3276
 78 C      6.1759     6.0000    -0.1759     3.9589     3.6326     0.3263
 79 C      6.1612     6.0000    -0.1612     4.0004     3.6781     0.3223
 80 H      0.9011     1.0000     0.0989     0.9863     0.9360     0.0503
 81 H      0.9131     1.0000     0.0869     0.9873     0.9341     0.0532
 82 H      0.8986     1.0000     0.1014     0.9838     0.9339     0.0498
 83 H      0.9273     1.0000     0.0727     0.9918     0.9357     0.0561
 84 H      0.9140     1.0000     0.0860     0.9817     0.9290     0.0527
 85 H      0.9026     1.0000     0.0974     0.9799     0.9271     0.0528
 86 H      0.9137     1.0000     0.0863     0.9790     0.9250     0.0539
 87 H      0.9203     1.0000     0.0797     0.9794     0.9237     0.0557
 88 H      0.9005     1.0000     0.0995     0.9767     0.9259     0.0508
 89 H      0.9211     1.0000     0.0789     0.9878     0.9359     0.0519

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9183 B(  0-C ,  4-C ) :   0.9090 B(  0-C ,  5-H ) :   0.9548 
B(  0-C ,  6-H ) :   0.9534 B(  1-C ,  2-C ) :   0.9257 B(  1-C ,  7-H ) :   0.9450 
B(  1-C ,  8-H ) :   0.9525 B(  2-C ,  3-C ) :   0.9107 B(  2-C ,  9-H ) :   0.9586 
B(  2-C , 10-H ) :   0.9566 B(  3-C ,  4-C ) :   0.9086 B(  3-C , 11-H ) :   0.9545 
B(  3-C , 12-H ) :   0.9676 B(  4-C , 13-H ) :   0.9355 B(  4-C , 14-H ) :   0.9578 
B( 15-C , 16-C ) :   0.9002 B( 15-C , 19-C ) :   0.8961 B( 15-C , 20-H ) :   0.9546 
B( 15-C , 21-H ) :   0.9504 B( 16-C , 17-C ) :   0.9255 B( 16-C , 22-H ) :   0.9439 
B( 16-C , 23-H ) :   0.9461 B( 17-C , 18-C ) :   0.9046 B( 17-C , 24-H ) :   0.9466 
B( 17-C , 25-H ) :   0.9605 B( 18-C , 19-C ) :   0.9141 B( 18-C , 26-H ) :   0.9396 
B( 18-C , 27-H ) :   0.9539 B( 19-C , 28-H ) :   0.9506 B( 19-C , 29-H ) :   0.9468 
B( 30-C , 31-C ) :   0.9139 B( 30-C , 34-C ) :   0.9042 B( 30-C , 35-H ) :   0.9644 
B( 30-C , 36-H ) :   0.9443 B( 31-C , 32-C ) :   0.9070 B( 31-C , 37-H ) :   0.9472 
B( 31-C , 38-H ) :   0.9533 B( 32-C , 33-C ) :   0.9115 B( 32-C , 39-H ) :   0.9486 
B( 32-C , 40-H ) :   0.9503 B( 33-C , 34-C ) :   0.9121 B( 33-C , 41-H ) :   0.9443 
B( 33-C , 42-H ) :   0.9559 B( 34-C , 43-H ) :   0.9490 B( 34-C , 44-H ) :   0.9425 
B( 45-C , 46-C ) :   0.9177 B( 45-C , 49-C ) :   0.9195 B( 45-C , 50-H ) :   0.9554 
B( 45-C , 51-H ) :   0.9476 B( 46-C , 47-C ) :   0.9092 B( 46-C , 52-H ) :   0.9476 
B( 46-C , 53-H ) :   0.9466 B( 47-C , 48-C ) :   0.9068 B( 47-C , 54-H ) :   0.9397 
B( 47-C , 55-H ) :   0.9640 B( 48-C , 49-C ) :   0.9121 B( 48-C , 56-H ) :   0.9470 
B( 48-C , 57-H ) :   0.9433 B( 49-C , 58-H ) :   0.9527 B( 49-C , 59-H ) :   0.9511 
B( 60-C , 61-C ) :   0.9115 B( 60-C , 64-C ) :   0.9086 B( 60-C , 65-H ) :   0.9476 
B( 60-C , 66-H ) :   0.9472 B( 61-C , 62-C ) :   0.9043 B( 61-C , 67-H ) :   0.9508 
B( 61-C , 68-H ) :   0.9505 B( 62-C , 63-C ) :   0.9021 B( 62-C , 69-H ) :   0.9533 
B( 62-C , 70-H ) :   0.9504 B( 63-C , 64-C ) :   0.9103 B( 63-C , 71-H ) :   0.9518 
B( 63-C , 72-H ) :   0.9500 B( 64-C , 73-H ) :   0.9467 B( 64-C , 74-H ) :   0.9529 
B( 75-C , 76-C ) :   0.9028 B( 75-C , 79-C ) :   0.9037 B( 75-C , 80-H ) :   0.9544 
B( 75-C , 81-H ) :   0.9506 B( 76-C , 77-C ) :   0.9077 B( 76-C , 82-H ) :   0.9533 
B( 76-C , 83-H ) :   0.9504 B( 77-C , 78-C ) :   0.8930 B( 77-C , 84-H ) :   0.9480 
B( 77-C , 85-H ) :   0.9489 B( 78-C , 79-C ) :   0.8962 B( 78-C , 86-H ) :   0.9474 
B( 78-C , 87-H ) :   0.9476 B( 79-C , 88-H ) :   0.9427 B( 79-C , 89-H ) :   0.9530 



                *******************************************
                * 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 :   -0.177738
   1 C :   -0.252747
   2 C :   -0.207856
   3 C :   -0.178680
   4 C :   -0.298913
   5 H :    0.128680
   6 H :    0.077292
   7 H :    0.116586
   8 H :    0.111836
   9 H :    0.119857
  10 H :    0.113601
  11 H :    0.076236
  12 H :    0.121350
  13 H :    0.112123
  14 H :    0.111311
  15 C :   -0.255203
  16 C :   -0.197360
  17 C :   -0.213284
  18 C :   -0.202979
  19 C :   -0.219881
  20 H :    0.106910
  21 H :    0.108203
  22 H :    0.113278
  23 H :    0.107465
  24 H :    0.107695
  25 H :    0.107870
  26 H :    0.110492
  27 H :    0.104011
  28 H :    0.112659
  29 H :    0.116111
  30 C :   -0.200824
  31 C :   -0.236416
  32 C :   -0.209963
  33 C :   -0.207218
  34 C :   -0.218609
  35 H :    0.096140
  36 H :    0.113843
  37 H :    0.113284
  38 H :    0.114613
  39 H :    0.111079
  40 H :    0.107209
  41 H :    0.119711
  42 H :    0.102398
  43 H :    0.109627
  44 H :    0.088884
  45 C :   -0.194322
  46 C :   -0.204017
  47 C :   -0.224601
  48 C :   -0.236009
  49 C :   -0.236230
  50 H :    0.095507
  51 H :    0.120985
  52 H :    0.102007
  53 H :    0.114669
  54 H :    0.104945
  55 H :    0.099585
  56 H :    0.107351
  57 H :    0.121762
  58 H :    0.118508
  59 H :    0.110769
  60 C :   -0.205402
  61 C :   -0.229835
  62 C :   -0.226035
  63 C :   -0.208064
  64 C :   -0.231006
  65 H :    0.112764
  66 H :    0.110648
  67 H :    0.111981
  68 H :    0.103620
  69 H :    0.108032
  70 H :    0.109947
  71 H :    0.111080
  72 H :    0.111328
  73 H :    0.114700
  74 H :    0.106739
  75 C :   -0.216502
  76 C :   -0.228426
  77 C :   -0.237156
  78 C :   -0.213912
  79 C :   -0.214588
  80 H :    0.120370
  81 H :    0.109307
  82 H :    0.122188
  83 H :    0.102880
  84 H :    0.107359
  85 H :    0.125909
  86 H :    0.107971
  87 H :    0.105419
  88 H :    0.119220
  89 H :    0.105872
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.262712
   1 C :   -0.266750
   2 C :   -0.273234
   3 C :   -0.264103
   4 C :   -0.255813
   5 H :    0.120269
   6 H :    0.138385
   7 H :    0.135649
   8 H :    0.142465
   9 H :    0.131733
  10 H :    0.132239
  11 H :    0.137547
  12 H :    0.126223
  13 H :    0.119631
  14 H :    0.140372
  15 C :   -0.271869
  16 C :   -0.251994
  17 C :   -0.273842
  18 C :   -0.259630
  19 C :   -0.273137
  20 H :    0.134190
  21 H :    0.128396
  22 H :    0.127649
  23 H :    0.144433
  24 H :    0.129530
  25 H :    0.125615
  26 H :    0.139757
  27 H :    0.135646
  28 H :    0.128279
  29 H :    0.135223
  30 C :   -0.258051
  31 C :   -0.279816
  32 C :   -0.257623
  33 C :   -0.271539
  34 C :   -0.251916
  35 H :    0.133458
  36 H :    0.133041
  37 H :    0.129920
  38 H :    0.131329
  39 H :    0.125997
  40 H :    0.137061
  41 H :    0.128130
  42 H :    0.137082
  43 H :    0.128454
  44 H :    0.134560
  45 C :   -0.275107
  46 C :   -0.259510
  47 C :   -0.260350
  48 C :   -0.249467
  49 C :   -0.255816
  50 H :    0.137870
  51 H :    0.127056
  52 H :    0.131235
  53 H :    0.132809
  54 H :    0.132631
  55 H :    0.121526
  56 H :    0.134702
  57 H :    0.130518
  58 H :    0.122593
  59 H :    0.135992
  60 C :   -0.261740
  61 C :   -0.275781
  62 C :   -0.267168
  63 C :   -0.254969
  64 C :   -0.276508
  65 H :    0.139018
  66 H :    0.127957
  67 H :    0.130978
  68 H :    0.140254
  69 H :    0.131500
  70 H :    0.131385
  71 H :    0.132123
  72 H :    0.132095
  73 H :    0.132248
  74 H :    0.140363
  75 C :   -0.256131
  76 C :   -0.268902
  77 C :   -0.281255
  78 C :   -0.281784
  79 C :   -0.257699
  80 H :    0.129055
  81 H :    0.141519
  82 H :    0.132598
  83 H :    0.134971
  84 H :    0.135832
  85 H :    0.136116
  86 H :    0.135147
  87 H :    0.139224
  88 H :    0.128089
  89 H :    0.124546

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765529  s :     2.765529
      pz      :     1.028934  p :     3.038909
      px      :     1.008989
      py      :     1.000986
      dz2     :     0.061133  d :     0.411757
      dxz     :     0.089920
      dyz     :     0.061437
      dx2y2   :     0.100789
      dxy     :     0.098478
      f0      :     0.006284  f :     0.046517
      f+1     :     0.003841
      f-1     :     0.004442
      f+2     :     0.006162
      f-2     :     0.006592
      f+3     :     0.007958
      f-3     :     0.011238
  1 C s       :     2.777984  s :     2.777984
      pz      :     1.010082  p :     3.009761
      px      :     1.005362
      py      :     0.994316
      dz2     :     0.087067  d :     0.431437
      dxz     :     0.079224
      dyz     :     0.067643
      dx2y2   :     0.089442
      dxy     :     0.108061
      f0      :     0.005376  f :     0.047569
      f+1     :     0.007518
      f-1     :     0.003530
      f+2     :     0.005192
      f-2     :     0.009597
      f+3     :     0.008557
      f-3     :     0.007800
  2 C s       :     2.754980  s :     2.754980
      pz      :     1.021445  p :     3.033229
      px      :     1.007494
      py      :     1.004290
      dz2     :     0.080405  d :     0.434295
      dxz     :     0.064031
      dyz     :     0.100505
      dx2y2   :     0.091870
      dxy     :     0.097485
      f0      :     0.005409  f :     0.050730
      f+1     :     0.005711
      f-1     :     0.007409
      f+2     :     0.008258
      f-2     :     0.005649
      f+3     :     0.009457
      f-3     :     0.008837
  3 C s       :     2.768237  s :     2.768237
      pz      :     1.031214  p :     3.026475
      px      :     0.991620
      py      :     1.003641
      dz2     :     0.085581  d :     0.423085
      dxz     :     0.047414
      dyz     :     0.082016
      dx2y2   :     0.090375
      dxy     :     0.117700
      f0      :     0.006804  f :     0.046305
      f+1     :     0.003107
      f-1     :     0.004858
      f+2     :     0.008065
      f-2     :     0.006448
      f+3     :     0.008991
      f-3     :     0.008032
  4 C s       :     2.793400  s :     2.793400
      pz      :     1.030234  p :     3.024108
      px      :     0.995921
      py      :     0.997953
      dz2     :     0.042034  d :     0.395078
      dxz     :     0.073838
      dyz     :     0.099068
      dx2y2   :     0.085220
      dxy     :     0.094917
      f0      :     0.003612  f :     0.043228
      f+1     :     0.007070
      f-1     :     0.004541
      f+2     :     0.003926
      f-2     :     0.006631
      f+3     :     0.008398
      f-3     :     0.009050
  5 H s       :     0.803700  s :     0.803700
      pz      :     0.026911  p :     0.076031
      px      :     0.031771
      py      :     0.017349
  6 H s       :     0.790869  s :     0.790869
      pz      :     0.036467  p :     0.070746
      px      :     0.017988
      py      :     0.016291
  7 H s       :     0.802135  s :     0.802135
      pz      :     0.032995  p :     0.062215
      px      :     0.014256
      py      :     0.014965
  8 H s       :     0.796537  s :     0.796537
      pz      :     0.017443  p :     0.060997
      px      :     0.017969
      py      :     0.025585
  9 H s       :     0.800310  s :     0.800310
      pz      :     0.020673  p :     0.067958
      px      :     0.028613
      py      :     0.018671
 10 H s       :     0.799058  s :     0.799058
      pz      :     0.033415  p :     0.068702
      px      :     0.015990
      py      :     0.019297
 11 H s       :     0.797657  s :     0.797657
      pz      :     0.017257  p :     0.064796
      px      :     0.028816
      py      :     0.018724
 12 H s       :     0.799918  s :     0.799918
      pz      :     0.037845  p :     0.073859
      px      :     0.018222
      py      :     0.017792
 13 H s       :     0.812215  s :     0.812215
      pz      :     0.025862  p :     0.068155
      px      :     0.015148
      py      :     0.027145
 14 H s       :     0.800735  s :     0.800735
      pz      :     0.022714  p :     0.058892
      px      :     0.019168
      py      :     0.017010
 15 C s       :     2.786474  s :     2.786474
      pz      :     0.988932  p :     3.016714
      px      :     1.018626
      py      :     1.009156
      dz2     :     0.087236  d :     0.422957
      dxz     :     0.099011
      dyz     :     0.070475
      dx2y2   :     0.079113
      dxy     :     0.087122
      f0      :     0.006175  f :     0.045724
      f+1     :     0.006280
      f-1     :     0.007558
      f+2     :     0.007298
      f-2     :     0.005707
      f+3     :     0.007002
      f-3     :     0.005704
 16 C s       :     2.783864  s :     2.783864
      pz      :     0.995727  p :     3.021601
      px      :     1.011155
      py      :     1.014719
      dz2     :     0.086232  d :     0.400262
      dxz     :     0.075870
      dyz     :     0.094564
      dx2y2   :     0.092218
      dxy     :     0.051378
      f0      :     0.008433  f :     0.046266
      f+1     :     0.007139
      f-1     :     0.005927
      f+2     :     0.006820
      f-2     :     0.007403
      f+3     :     0.004354
      f-3     :     0.006190
 17 C s       :     2.761600  s :     2.761600
      pz      :     1.001570  p :     3.029467
      px      :     1.017536
      py      :     1.010362
      dz2     :     0.065292  d :     0.433292
      dxz     :     0.102812
      dyz     :     0.103722
      dx2y2   :     0.067449
      dxy     :     0.094017
      f0      :     0.006169  f :     0.049484
      f+1     :     0.006415
      f-1     :     0.009174
      f+2     :     0.007795
      f-2     :     0.006910
      f+3     :     0.004859
      f-3     :     0.008163
 18 C s       :     2.781254  s :     2.781254
      pz      :     0.998211  p :     3.013675
      px      :     1.003367
      py      :     1.012097
      dz2     :     0.100976  d :     0.417548
      dxz     :     0.087721
      dyz     :     0.088731
      dx2y2   :     0.057839
      dxy     :     0.082280
      f0      :     0.008746  f :     0.047153
      f+1     :     0.005918
      f-1     :     0.007849
      f+2     :     0.008660
      f-2     :     0.006623
      f+3     :     0.005391
      f-3     :     0.003966
 19 C s       :     2.774397  s :     2.774397
      pz      :     0.998419  p :     3.032310
      px      :     1.020112
      py      :     1.013779
      dz2     :     0.095979  d :     0.418259
      dxz     :     0.053780
      dyz     :     0.104863
      dx2y2   :     0.089796
      dxy     :     0.073841
      f0      :     0.007894  f :     0.048171
      f+1     :     0.006699
      f-1     :     0.007311
      f+2     :     0.003943
      f-2     :     0.008822
      f+3     :     0.005158
      f-3     :     0.008344
 20 H s       :     0.804035  s :     0.804035
      pz      :     0.025971  p :     0.061774
      px      :     0.022094
      py      :     0.013710
 21 H s       :     0.807512  s :     0.807512
      pz      :     0.014263  p :     0.064093
      px      :     0.019825
      py      :     0.030005
 22 H s       :     0.803729  s :     0.803729
      pz      :     0.021047  p :     0.068622
      px      :     0.014795
      py      :     0.032781
 23 H s       :     0.795445  s :     0.795445
      pz      :     0.015174  p :     0.060122
      px      :     0.030551
      py      :     0.014398
 24 H s       :     0.802772  s :     0.802772
      pz      :     0.026501  p :     0.067698
      px      :     0.023676
      py      :     0.017522
 25 H s       :     0.802158  s :     0.802158
      pz      :     0.020315  p :     0.072227
      px      :     0.026550
      py      :     0.025362
 26 H s       :     0.801132  s :     0.801132
      pz      :     0.015157  p :     0.059111
      px      :     0.030281
      py      :     0.013673
 27 H s       :     0.797649  s :     0.797649
      pz      :     0.015518  p :     0.066706
      px      :     0.022874
      py      :     0.028314
 28 H s       :     0.804574  s :     0.804574
      pz      :     0.014848  p :     0.067147
      px      :     0.035267
      py      :     0.017032
 29 H s       :     0.802979  s :     0.802979
      pz      :     0.028464  p :     0.061798
      px      :     0.015238
      py      :     0.018097
 30 C s       :     2.787650  s :     2.787650
      pz      :     1.008263  p :     3.024802
      px      :     0.987890
      py      :     1.028649
      dz2     :     0.090224  d :     0.401467
      dxz     :     0.075029
      dyz     :     0.082394
      dx2y2   :     0.065109
      dxy     :     0.088711
      f0      :     0.006999  f :     0.044131
      f+1     :     0.006915
      f-1     :     0.006528
      f+2     :     0.008215
      f-2     :     0.004498
      f+3     :     0.006608
      f-3     :     0.004367
 31 C s       :     2.774030  s :     2.774030
      pz      :     1.003390  p :     3.025309
      px      :     1.007956
      py      :     1.013963
      dz2     :     0.121297  d :     0.433333
      dxz     :     0.081241
      dyz     :     0.083220
      dx2y2   :     0.115740
      dxy     :     0.031835
      f0      :     0.008175  f :     0.047143
      f+1     :     0.008329
      f-1     :     0.007776
      f+2     :     0.006360
      f-2     :     0.008835
      f+3     :     0.003873
      f-3     :     0.003795
 32 C s       :     2.778899  s :     2.778899
      pz      :     0.998124  p :     3.019571
      px      :     1.003260
      py      :     1.018187
      dz2     :     0.063128  d :     0.413453
      dxz     :     0.087784
      dyz     :     0.112149
      dx2y2   :     0.073613
      dxy     :     0.076779
      f0      :     0.008676  f :     0.045700
      f+1     :     0.008290
      f-1     :     0.004114
      f+2     :     0.007580
      f-2     :     0.005709
      f+3     :     0.006278
      f-3     :     0.005052
 33 C s       :     2.769360  s :     2.769360
      pz      :     1.003104  p :     3.031507
      px      :     1.003702
      py      :     1.024701
      dz2     :     0.099525  d :     0.423309
      dxz     :     0.100571
      dyz     :     0.084799
      dx2y2   :     0.044246
      dxy     :     0.094169
      f0      :     0.008073  f :     0.047363
      f+1     :     0.011376
      f-1     :     0.006381
      f+2     :     0.006055
      f-2     :     0.004774
      f+3     :     0.006680
      f-3     :     0.004023
 34 C s       :     2.788279  s :     2.788279
      pz      :     1.006346  p :     3.023569
      px      :     0.990990
      py      :     1.026232
      dz2     :     0.091903  d :     0.395658
      dxz     :     0.105876
      dyz     :     0.065851
      dx2y2   :     0.077789
      dxy     :     0.054239
      f0      :     0.007925  f :     0.044410
      f+1     :     0.008340
      f-1     :     0.008075
      f+2     :     0.003171
      f-2     :     0.007048
      f+3     :     0.003544
      f-3     :     0.006308
 35 H s       :     0.800545  s :     0.800545
      pz      :     0.029387  p :     0.065997
      px      :     0.014410
      py      :     0.022200
 36 H s       :     0.803400  s :     0.803400
      pz      :     0.014935  p :     0.063559
      px      :     0.023446
      py      :     0.025178
 37 H s       :     0.803807  s :     0.803807
      pz      :     0.014648  p :     0.066272
      px      :     0.036489
      py      :     0.015135
 38 H s       :     0.804273  s :     0.804273
      pz      :     0.013630  p :     0.064398
      px      :     0.015269
      py      :     0.035499
 39 H s       :     0.805742  s :     0.805742
      pz      :     0.020260  p :     0.068261
      px      :     0.019233
      py      :     0.028768
 40 H s       :     0.800654  s :     0.800654
      pz      :     0.021414  p :     0.062285
      px      :     0.013355
      py      :     0.027516
 41 H s       :     0.804754  s :     0.804754
      pz      :     0.022907  p :     0.067116
      px      :     0.018747
      py      :     0.025461
 42 H s       :     0.794415  s :     0.794415
      pz      :     0.015439  p :     0.068503
      px      :     0.022897
      py      :     0.030166
 43 H s       :     0.802716  s :     0.802716
      pz      :     0.015513  p :     0.068830
      px      :     0.015409
      py      :     0.037907
 44 H s       :     0.804359  s :     0.804359
      pz      :     0.019411  p :     0.061081
      px      :     0.023410
      py      :     0.018261
 45 C s       :     2.769133  s :     2.769133
      pz      :     1.006803  p :     3.029026
      px      :     1.016242
      py      :     1.005981
      dz2     :     0.062069  d :     0.428625
      dxz     :     0.103579
      dyz     :     0.099620
      dx2y2   :     0.088476
      dxy     :     0.074882
      f0      :     0.005488  f :     0.048323
      f+1     :     0.003908
      f-1     :     0.010704
      f+2     :     0.007287
      f-2     :     0.007887
      f+3     :     0.006154
      f-3     :     0.006896
 46 C s       :     2.788935  s :     2.788935
      pz      :     1.005958  p :     3.017441
      px      :     1.004443
      py      :     1.007040
      dz2     :     0.064909  d :     0.408494
      dxz     :     0.085226
      dyz     :     0.094009
      dx2y2   :     0.055275
      dxy     :     0.109075
      f0      :     0.006772  f :     0.044640
      f+1     :     0.003946
      f-1     :     0.007078
      f+2     :     0.007009
      f-2     :     0.006956
      f+3     :     0.005421
      f-3     :     0.007457
 47 C s       :     2.787802  s :     2.787802
      pz      :     1.011934  p :     3.030628
      px      :     1.020564
      py      :     0.998130
      dz2     :     0.063758  d :     0.399868
      dxz     :     0.063117
      dyz     :     0.104326
      dx2y2   :     0.098849
      dxy     :     0.069818
      f0      :     0.004611  f :     0.042051
      f+1     :     0.004744
      f-1     :     0.007343
      f+2     :     0.006762
      f-2     :     0.005275
      f+3     :     0.007342
      f-3     :     0.005975
 48 C s       :     2.802310  s :     2.802310
      pz      :     1.007089  p :     3.032887
      px      :     1.014212
      py      :     1.011586
      dz2     :     0.083130  d :     0.372980
      dxz     :     0.078888
      dyz     :     0.056324
      dx2y2   :     0.063074
      dxy     :     0.091564
      f0      :     0.004700  f :     0.041290
      f+1     :     0.006698
      f-1     :     0.005627
      f+2     :     0.007755
      f-2     :     0.004673
      f+3     :     0.004804
      f-3     :     0.007033
 49 C s       :     2.783854  s :     2.783854
      pz      :     1.000321  p :     3.025051
      px      :     1.020644
      py      :     1.004086
      dz2     :     0.079598  d :     0.403466
      dxz     :     0.077595
      dyz     :     0.097979
      dx2y2   :     0.089011
      dxy     :     0.059285
      f0      :     0.008195  f :     0.043445
      f+1     :     0.004563
      f-1     :     0.006691
      f+2     :     0.005860
      f-2     :     0.007920
      f+3     :     0.005414
      f-3     :     0.004803
 50 H s       :     0.796265  s :     0.796265
      pz      :     0.024803  p :     0.065865
      px      :     0.025188
      py      :     0.015874
 51 H s       :     0.803856  s :     0.803856
      pz      :     0.019822  p :     0.069088
      px      :     0.031912
      py      :     0.017354
 52 H s       :     0.804207  s :     0.804207
      pz      :     0.017027  p :     0.064558
      px      :     0.028334
      py      :     0.019197
 53 H s       :     0.802528  s :     0.802528
      pz      :     0.021209  p :     0.064663
      px      :     0.021758
      py      :     0.021696
 54 H s       :     0.802587  s :     0.802587
      pz      :     0.028378  p :     0.064782
      px      :     0.014556
      py      :     0.021848
 55 H s       :     0.805522  s :     0.805522
      pz      :     0.020642  p :     0.072952
      px      :     0.035872
      py      :     0.016438
 56 H s       :     0.801174  s :     0.801174
      pz      :     0.030223  p :     0.064124
      px      :     0.019983
      py      :     0.013918
 57 H s       :     0.803942  s :     0.803942
      pz      :     0.013584  p :     0.065539
      px      :     0.026629
      py      :     0.025326
 58 H s       :     0.805996  s :     0.805996
      pz      :     0.017961  p :     0.071410
      px      :     0.035643
      py      :     0.017806
 59 H s       :     0.801338  s :     0.801338
      pz      :     0.018929  p :     0.062669
      px      :     0.015857
      py      :     0.027883
 60 C s       :     2.780721  s :     2.780721
      pz      :     1.006226  p :     3.026261
      px      :     0.999512
      py      :     1.020524
      dz2     :     0.098251  d :     0.408220
      dxz     :     0.088996
      dyz     :     0.036619
      dx2y2   :     0.109428
      dxy     :     0.074926
      f0      :     0.004146  f :     0.046539
      f+1     :     0.008013
      f-1     :     0.005790
      f+2     :     0.005796
      f-2     :     0.009341
      f+3     :     0.006579
      f-3     :     0.006874
 61 C s       :     2.782099  s :     2.782099
      pz      :     1.004181  p :     3.013568
      px      :     0.994388
      py      :     1.014999
      dz2     :     0.095559  d :     0.433136
      dxz     :     0.090062
      dyz     :     0.102658
      dx2y2   :     0.060724
      dxy     :     0.084133
      f0      :     0.007415  f :     0.046978
      f+1     :     0.010564
      f-1     :     0.005654
      f+2     :     0.007899
      f-2     :     0.004718
      f+3     :     0.005967
      f-3     :     0.004761
 62 C s       :     2.778574  s :     2.778574
      pz      :     1.014745  p :     3.027728
      px      :     0.986009
      py      :     1.026974
      dz2     :     0.088561  d :     0.414449
      dxz     :     0.099620
      dyz     :     0.075851
      dx2y2   :     0.057155
      dxy     :     0.093262
      f0      :     0.008326  f :     0.046417
      f+1     :     0.009000
      f-1     :     0.006648
      f+2     :     0.005355
      f-2     :     0.006571
      f+3     :     0.005972
      f-3     :     0.004544
 63 C s       :     2.782778  s :     2.782778
      pz      :     1.008540  p :     3.026164
      px      :     0.992763
      py      :     1.024860
      dz2     :     0.086580  d :     0.400947
      dxz     :     0.084144
      dyz     :     0.081866
      dx2y2   :     0.080218
      dxy     :     0.068138
      f0      :     0.006968  f :     0.045080
      f+1     :     0.007717
      f-1     :     0.006303
      f+2     :     0.007986
      f-2     :     0.004259
      f+3     :     0.005317
      f-3     :     0.006531
 64 C s       :     2.778070  s :     2.778070
      pz      :     1.005813  p :     3.018706
      px      :     0.992543
      py      :     1.020350
      dz2     :     0.103841  d :     0.433111
      dxz     :     0.093363
      dyz     :     0.082183
      dx2y2   :     0.055900
      dxy     :     0.097824
      f0      :     0.009352  f :     0.046621
      f+1     :     0.007852
      f-1     :     0.004868
      f+2     :     0.008851
      f-2     :     0.005838
      f+3     :     0.005406
      f-3     :     0.004455
 65 H s       :     0.797652  s :     0.797652
      pz      :     0.031710  p :     0.063330
      px      :     0.016212
      py      :     0.015408
 66 H s       :     0.805647  s :     0.805647
      pz      :     0.014345  p :     0.066396
      px      :     0.014676
      py      :     0.037374
 67 H s       :     0.803958  s :     0.803958
      pz      :     0.014447  p :     0.065064
      px      :     0.026596
      py      :     0.024021
 68 H s       :     0.801007  s :     0.801007
      pz      :     0.020156  p :     0.058739
      px      :     0.013327
      py      :     0.025256
 69 H s       :     0.801707  s :     0.801707
      pz      :     0.021139  p :     0.066792
      px      :     0.020496
      py      :     0.025157
 70 H s       :     0.804065  s :     0.804065
      pz      :     0.014378  p :     0.064550
      px      :     0.019056
      py      :     0.031116
 71 H s       :     0.800377  s :     0.800377
      pz      :     0.029029  p :     0.067500
      px      :     0.015758
      py      :     0.022713
 72 H s       :     0.803226  s :     0.803226
      pz      :     0.014739  p :     0.064678
      px      :     0.016137
      py      :     0.033803
 73 H s       :     0.803140  s :     0.803140
      pz      :     0.014862  p :     0.064611
      px      :     0.027370
      py      :     0.022379
 74 H s       :     0.797470  s :     0.797470
      pz      :     0.016455  p :     0.062167
      px      :     0.017940
      py      :     0.027772
 75 C s       :     2.781087  s :     2.781087
      pz      :     1.008951  p :     3.027263
      px      :     1.021190
      py      :     0.997123
      dz2     :     0.081134  d :     0.402627
      dxz     :     0.055457
      dyz     :     0.107428
      dx2y2   :     0.088435
      dxy     :     0.070173
      f0      :     0.006586  f :     0.045153
      f+1     :     0.006850
      f-1     :     0.007109
      f+2     :     0.004645
      f-2     :     0.008694
      f+3     :     0.006691
      f-3     :     0.004580
 76 C s       :     2.780590  s :     2.780590
      pz      :     1.021313  p :     3.031140
      px      :     1.013443
      py      :     0.996384
      dz2     :     0.085517  d :     0.411187
      dxz     :     0.075878
      dyz     :     0.075590
      dx2y2   :     0.070006
      dxy     :     0.104196
      f0      :     0.005189  f :     0.045985
      f+1     :     0.007406
      f-1     :     0.006298
      f+2     :     0.008916
      f-2     :     0.005625
      f+3     :     0.004900
      f-3     :     0.007651
 77 C s       :     2.781190  s :     2.781190
      pz      :     1.004242  p :     3.022254
      px      :     1.010851
      py      :     1.007161
      dz2     :     0.086959  d :     0.429136
      dxz     :     0.087117
      dyz     :     0.102923
      dx2y2   :     0.101564
      dxy     :     0.050574
      f0      :     0.010377  f :     0.048675
      f+1     :     0.004635
      f-1     :     0.006783
      f+2     :     0.007191
      f-2     :     0.009283
      f+3     :     0.005926
      f-3     :     0.004480
 78 C s       :     2.777445  s :     2.777445
      pz      :     0.998998  p :     3.018598
      px      :     1.011119
      py      :     1.008480
      dz2     :     0.091663  d :     0.437993
      dxz     :     0.076685
      dyz     :     0.095404
      dx2y2   :     0.096945
      dxy     :     0.077296
      f0      :     0.005217  f :     0.047748
      f+1     :     0.005864
      f-1     :     0.009184
      f+2     :     0.005247
      f-2     :     0.008356
      f+3     :     0.006229
      f-3     :     0.007653
 79 C s       :     2.780361  s :     2.780361
      pz      :     1.002359  p :     3.027065
      px      :     1.022158
      py      :     1.002548
      dz2     :     0.084709  d :     0.404291
      dxz     :     0.090447
      dyz     :     0.073924
      dx2y2   :     0.067314
      dxy     :     0.087897
      f0      :     0.007272  f :     0.045982
      f+1     :     0.004354
      f-1     :     0.009474
      f+2     :     0.008558
      f-2     :     0.005031
      f+3     :     0.006656
      f-3     :     0.004636
 80 H s       :     0.801613  s :     0.801613
      pz      :     0.016552  p :     0.069332
      px      :     0.037383
      py      :     0.015397
 81 H s       :     0.794332  s :     0.794332
      pz      :     0.024274  p :     0.064149
      px      :     0.018726
      py      :     0.021149
 82 H s       :     0.797757  s :     0.797757
      pz      :     0.030160  p :     0.069645
      px      :     0.023525
      py      :     0.015960
 83 H s       :     0.805369  s :     0.805369
      pz      :     0.013165  p :     0.059660
      px      :     0.025709
      py      :     0.020785
 84 H s       :     0.803310  s :     0.803310
      pz      :     0.015689  p :     0.060858
      px      :     0.032066
      py      :     0.013102
 85 H s       :     0.800697  s :     0.800697
      pz      :     0.019273  p :     0.063187
      px      :     0.014515
      py      :     0.029400
 86 H s       :     0.803850  s :     0.803850
      pz      :     0.015262  p :     0.061003
      px      :     0.032080
      py      :     0.013661
 87 H s       :     0.796789  s :     0.796789
      pz      :     0.030284  p :     0.063986
      px      :     0.018648
      py      :     0.015055
 88 H s       :     0.807516  s :     0.807516
      pz      :     0.013992  p :     0.064395
      px      :     0.020698
      py      :     0.029706
 89 H s       :     0.806513  s :     0.806513
      pz      :     0.024110  p :     0.068941
      px      :     0.029308
      py      :     0.015522


                      *****************************
                      * 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      6.1777     6.0000    -0.1777     3.9979     3.6847     0.3131
  1 C      6.2527     6.0000    -0.2527     4.0142     3.6868     0.3275
  2 C      6.2079     6.0000    -0.2079     4.0385     3.7279     0.3106
  3 C      6.1787     6.0000    -0.1787     3.9786     3.6622     0.3163
  4 C      6.2989     6.0000    -0.2989     4.0287     3.6925     0.3362
  5 H      0.8713     1.0000     0.1287     0.9719     0.9256     0.0463
  6 H      0.9227     1.0000     0.0773     0.9975     0.9437     0.0538
  7 H      0.8834     1.0000     0.1166     0.9750     0.9227     0.0523
  8 H      0.8882     1.0000     0.1118     0.9742     0.9205     0.0536
  9 H      0.8801     1.0000     0.1199     0.9744     0.9249     0.0495
 10 H      0.8864     1.0000     0.1136     0.9753     0.9264     0.0490
 11 H      0.9238     1.0000     0.0762     0.9978     0.9404     0.0574
 12 H      0.8787     1.0000     0.1213     0.9722     0.9236     0.0486
 13 H      0.8879     1.0000     0.1121     0.9742     0.9213     0.0529
 14 H      0.8887     1.0000     0.1113     0.9722     0.9173     0.0549
 15 C      6.2552     6.0000    -0.2552     3.9662     3.6407     0.3254
 16 C      6.1974     6.0000    -0.1974     3.9939     3.6781     0.3158
 17 C      6.2133     6.0000    -0.2133     3.9918     3.6839     0.3080
 18 C      6.2030     6.0000    -0.2030     3.9768     3.6596     0.3172
 19 C      6.2199     6.0000    -0.2199     3.9861     3.6708     0.3152
 20 H      0.8931     1.0000     0.1069     0.9714     0.9182     0.0532
 21 H      0.8918     1.0000     0.1082     0.9802     0.9266     0.0535
 22 H      0.8867     1.0000     0.1133     0.9865     0.9376     0.0489
 23 H      0.8925     1.0000     0.1075     0.9777     0.9252     0.0525
 24 H      0.8923     1.0000     0.1077     0.9806     0.9304     0.0502
 25 H      0.8921     1.0000     0.1079     0.9795     0.9313     0.0481
 26 H      0.8895     1.0000     0.1105     0.9814     0.9283     0.0531
 27 H      0.8960     1.0000     0.1040     0.9792     0.9284     0.0508
 28 H      0.8873     1.0000     0.1127     0.9799     0.9294     0.0506
 29 H      0.8839     1.0000     0.1161     0.9730     0.9222     0.0508
 30 C      6.2008     6.0000    -0.2008     3.9900     3.6671     0.3229
 31 C      6.2364     6.0000    -0.2364     3.9940     3.6755     0.3185
 32 C      6.2100     6.0000    -0.2100     3.9878     3.6705     0.3173
 33 C      6.2072     6.0000    -0.2072     3.9905     3.6750     0.3155
 34 C      6.2186     6.0000    -0.2186     3.9922     3.6693     0.3229
 35 H      0.9039     1.0000     0.0961     0.9972     0.9447     0.0526
 36 H      0.8862     1.0000     0.1138     0.9769     0.9257     0.0513
 37 H      0.8867     1.0000     0.1133     0.9758     0.9259     0.0499
 38 H      0.8854     1.0000     0.1146     0.9708     0.9189     0.0520
 39 H      0.8889     1.0000     0.1111     0.9770     0.9275     0.0495
 40 H      0.8928     1.0000     0.1072     0.9798     0.9277     0.0520
 41 H      0.8803     1.0000     0.1197     0.9761     0.9274     0.0487
 42 H      0.8976     1.0000     0.1024     0.9799     0.9270     0.0529
 43 H      0.8904     1.0000     0.1096     0.9820     0.9321     0.0498
 44 H      0.9111     1.0000     0.0889     0.9887     0.9336     0.0551
 45 C      6.1943     6.0000    -0.1943     3.9990     3.6892     0.3098
 46 C      6.2040     6.0000    -0.2040     3.9856     3.6663     0.3193
 47 C      6.2246     6.0000    -0.2246     4.0027     3.6787     0.3240
 48 C      6.2360     6.0000    -0.2360     4.0057     3.6784     0.3273
 49 C      6.2362     6.0000    -0.2362     4.0143     3.6953     0.3191
 50 H      0.9045     1.0000     0.0955     0.9793     0.9278     0.0515
 51 H      0.8790     1.0000     0.1210     0.9791     0.9312     0.0480
 52 H      0.8980     1.0000     0.1020     0.9798     0.9281     0.0517
 53 H      0.8853     1.0000     0.1147     0.9800     0.9292     0.0508
 54 H      0.8951     1.0000     0.1049     0.9765     0.9238     0.0527
 55 H      0.9004     1.0000     0.0996     0.9921     0.9422     0.0499
 56 H      0.8926     1.0000     0.1074     0.9809     0.9291     0.0518
 57 H      0.8782     1.0000     0.1218     0.9754     0.9259     0.0495
 58 H      0.8815     1.0000     0.1185     0.9770     0.9280     0.0490
 59 H      0.8892     1.0000     0.1108     0.9738     0.9214     0.0524
 60 C      6.2054     6.0000    -0.2054     3.9893     3.6764     0.3130
 61 C      6.2298     6.0000    -0.2298     3.9796     3.6609     0.3186
 62 C      6.2260     6.0000    -0.2260     3.9873     3.6703     0.3170
 63 C      6.2081     6.0000    -0.2081     3.9904     3.6768     0.3136
 64 C      6.2310     6.0000    -0.2310     3.9883     3.6713     0.3170
 65 H      0.8872     1.0000     0.1128     0.9780     0.9270     0.0510
 66 H      0.8894     1.0000     0.1106     0.9786     0.9290     0.0496
 67 H      0.8880     1.0000     0.1120     0.9775     0.9265     0.0510
 68 H      0.8964     1.0000     0.1036     0.9765     0.9221     0.0544
 69 H      0.8920     1.0000     0.1080     0.9775     0.9267     0.0508
 70 H      0.8901     1.0000     0.1099     0.9811     0.9297     0.0513
 71 H      0.8889     1.0000     0.1111     0.9779     0.9277     0.0503
 72 H      0.8887     1.0000     0.1113     0.9789     0.9285     0.0504
 73 H      0.8853     1.0000     0.1147     0.9751     0.9239     0.0512
 74 H      0.8933     1.0000     0.1067     0.9746     0.9218     0.0528
 75 C      6.2165     6.0000    -0.2165     3.9836     3.6659     0.3177
 76 C      6.2284     6.0000    -0.2284     3.9889     3.6693     0.3196
 77 C      6.2372     6.0000    -0.2372     3.9828     3.6597     0.3231
 78 C      6.2139     6.0000    -0.2139     3.9260     3.6045     0.3215
 79 C      6.2146     6.0000    -0.2146     3.9827     3.6644     0.3183
 80 H      0.8796     1.0000     0.1204     0.9814     0.9322     0.0492
 81 H      0.8907     1.0000     0.1093     0.9783     0.9261     0.0522
 82 H      0.8778     1.0000     0.1222     0.9756     0.9267     0.0489
 83 H      0.8971     1.0000     0.1029     0.9863     0.9316     0.0548
 84 H      0.8926     1.0000     0.1074     0.9749     0.9232     0.0517
 85 H      0.8741     1.0000     0.1259     0.9712     0.9197     0.0514
 86 H      0.8920     1.0000     0.1080     0.9723     0.9194     0.0529
 87 H      0.8946     1.0000     0.1054     0.9774     0.9231     0.0543
 88 H      0.8808     1.0000     0.1192     0.9700     0.9201     0.0499
 89 H      0.8941     1.0000     0.1059     0.9809     0.9303     0.0507

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9261 B(  0-C ,  4-C ) :   0.9185 B(  0-C ,  5-H ) :   0.9434 
B(  0-C ,  6-H ) :   0.9371 B(  1-C ,  2-C ) :   0.9332 B(  1-C ,  7-H ) :   0.9329 
B(  1-C ,  8-H ) :   0.9327 B(  2-C ,  3-C ) :   0.9272 B(  2-C ,  9-H ) :   0.9401 
B(  2-C , 10-H ) :   0.9424 B(  3-C ,  4-C ) :   0.9191 B(  3-C , 11-H ) :   0.9333 
B(  3-C , 12-H ) :   0.9523 B(  4-C , 13-H ) :   0.9201 B(  4-C , 14-H ) :   0.9389 
B( 15-C , 16-C ) :   0.9070 B( 15-C , 19-C ) :   0.9060 B( 15-C , 20-H ) :   0.9395 
B( 15-C , 21-H ) :   0.9370 B( 16-C , 17-C ) :   0.9298 B( 16-C , 22-H ) :   0.9352 
B( 16-C , 23-H ) :   0.9324 B( 17-C , 18-C ) :   0.9132 B( 17-C , 24-H ) :   0.9350 
B( 17-C , 25-H ) :   0.9487 B( 18-C , 19-C ) :   0.9194 B( 18-C , 26-H ) :   0.9261 
B( 18-C , 27-H ) :   0.9414 B( 19-C , 28-H ) :   0.9391 B( 19-C , 29-H ) :   0.9325 
B( 30-C , 31-C ) :   0.9227 B( 30-C , 34-C ) :   0.9106 B( 30-C , 35-H ) :   0.9487 
B( 30-C , 36-H ) :   0.9288 B( 31-C , 32-C ) :   0.9142 B( 31-C , 37-H ) :   0.9307 
B( 31-C , 38-H ) :   0.9390 B( 32-C , 33-C ) :   0.9194 B( 32-C , 39-H ) :   0.9346 
B( 32-C , 40-H ) :   0.9348 B( 33-C , 34-C ) :   0.9205 B( 33-C , 41-H ) :   0.9317 
B( 33-C , 42-H ) :   0.9430 B( 34-C , 43-H ) :   0.9359 B( 34-C , 44-H ) :   0.9297 
B( 45-C , 46-C ) :   0.9241 B( 45-C , 49-C ) :   0.9288 B( 45-C , 50-H ) :   0.9391 
B( 45-C , 51-H ) :   0.9368 B( 46-C , 47-C ) :   0.9135 B( 46-C , 52-H ) :   0.9353 
B( 46-C , 53-H ) :   0.9336 B( 47-C , 48-C ) :   0.9199 B( 47-C , 54-H ) :   0.9250 
B( 47-C , 55-H ) :   0.9497 B( 48-C , 49-C ) :   0.9192 B( 48-C , 56-H ) :   0.9332 
B( 48-C , 57-H ) :   0.9323 B( 49-C , 58-H ) :   0.9401 B( 49-C , 59-H ) :   0.9357 
B( 60-C , 61-C ) :   0.9189 B( 60-C , 64-C ) :   0.9189 B( 60-C , 65-H ) :   0.9345 
B( 60-C , 66-H ) :   0.9354 B( 61-C , 62-C ) :   0.9168 B( 61-C , 67-H ) :   0.9386 
B( 61-C , 68-H ) :   0.9348 B( 62-C , 63-C ) :   0.9085 B( 62-C , 69-H ) :   0.9409 
B( 62-C , 70-H ) :   0.9370 B( 63-C , 64-C ) :   0.9226 B( 63-C , 71-H ) :   0.9382 
B( 63-C , 72-H ) :   0.9381 B( 64-C , 73-H ) :   0.9324 B( 64-C , 74-H ) :   0.9389 
B( 75-C , 76-C ) :   0.9194 B( 75-C , 79-C ) :   0.9096 B( 75-C , 80-H ) :   0.9417 
B( 75-C , 81-H ) :   0.9364 B( 76-C , 77-C ) :   0.9101 B( 76-C , 82-H ) :   0.9386 
B( 76-C , 83-H ) :   0.9352 B( 77-C , 78-C ) :   0.9015 B( 77-C , 84-H ) :   0.9340 
B( 77-C , 85-H ) :   0.9331 B( 78-C , 79-C ) :   0.9007 B( 78-C , 86-H ) :   0.9319 
B( 78-C , 87-H ) :   0.9339 B( 79-C , 88-H ) :   0.9305 B( 79-C , 89-H ) :   0.9416 



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

Total time                : 1834.200 sec
Integral trafo            :   18.113 sec (  1.0%)
FC preparation            :   40.277 sec (  2.2%)
I/O of integrals          :    0.663 sec (  0.0%)
K(i,j) Operators          :   99.731 sec (  5.4%)
T(i,j) pair energies      :    8.175 sec (  0.4%)
V-calculation             :    0.116 sec (  0.0%)
V**(-1/2)                 :    0.856 sec (  0.0%)
Gamma(ia|P)               :   91.915 sec (  5.0%)
Gamma-Trafo               :    6.710 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.1%)
D(internal)               :  248.889 sec ( 13.6%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  600.539 sec ( 32.7%)
L(virtual)                :   94.927 sec (  5.2%)
L(internal)               :    3.371 sec (  0.2%)
G(D)                      :   23.660 sec (  1.3%)
G(Z)                      :   24.938 sec (  1.4%)
Z-Vector Solution         :   60.065 sec (  3.3%)
3-Index Derivative        :  127.698 sec (  7.0%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   26.055 sec (  1.4%)
Separable Gradient (COSX) :  192.208 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.303053368 Eh
---------------------------------------

The final MP2 gradient
  0:   0.05969535  -0.01256679  -0.03815372
  1:  -0.03309380   0.03980931   0.00654102
  2:  -0.00813311  -0.00547115  -0.01061113
  3:   0.02425002  -0.04642287  -0.03077694
  4:  -0.01539831   0.00114399   0.04511533
  5:  -0.03026637   0.01108472   0.02805193
  6:  -0.00713290  -0.00275779  -0.00815460
  7:  -0.00468387  -0.00392087   0.01471260
  8:   0.00398734  -0.00692433  -0.01762135
  9:   0.01559043  -0.00876349  -0.00882289
 10:  -0.01068040   0.00881161   0.01423747
 11:  -0.00861205   0.01124697  -0.00459344
 12:  -0.00629933  -0.00572611   0.03278922
 13:   0.00331674   0.01153265  -0.00948077
 14:   0.02151081   0.00841193  -0.01239280
 15:  -0.02434847   0.03382733  -0.02385275
 16:   0.00204234  -0.02456874  -0.04341382
 17:   0.02393888   0.01029137  -0.00890825
 18:   0.01821615  -0.01183387   0.00241040
 19:  -0.00423188  -0.00121625   0.00238173
 20:   0.00440464   0.00105608   0.01285140
 21:   0.00049644  -0.00850325   0.00738550
 22:  -0.01133671   0.00990752   0.00433764
 23:   0.01231554   0.01623402   0.01668596
 24:   0.00578422   0.00829155   0.00940788
 25:  -0.02167652  -0.01577536   0.01881892
 26:  -0.02509020  -0.00251306  -0.00792931
 27:   0.01063644  -0.01293714  -0.00591026
 28:   0.00715848  -0.00153360   0.00069091
 29:   0.00281905   0.00089824   0.01477905
 30:  -0.01501668  -0.00319291  -0.00712804
 31:   0.00806065   0.01247820   0.00533818
 32:  -0.00352324   0.01756598  -0.01027322
 33:  -0.00033017   0.03038022   0.00750510
 34:   0.02391345   0.00827456  -0.00958138
 35:   0.00619734  -0.00290556   0.00566282
 36:  -0.01356746  -0.00004806   0.00242105
 37:   0.00469129  -0.00305631   0.00216353
 38:  -0.00315280  -0.01027879   0.00022404
 39:   0.01349518  -0.00764577   0.00062390
 40:  -0.00753347  -0.01360403  -0.00158937
 41:  -0.00512738  -0.00866452  -0.00296675
 42:  -0.00955555   0.00532948   0.00742633
 43:  -0.00747493  -0.00993023  -0.01160523
 44:   0.01104344  -0.01825677   0.01317828
 45:  -0.03694546   0.00291845   0.00171256
 46:  -0.00470822  -0.01126981   0.01717155
 47:   0.03050147   0.01646551   0.00975610
 48:   0.01862883   0.03060122  -0.02123342
 49:  -0.02508317  -0.02202422  -0.00029826
 50:   0.00245889  -0.00612445  -0.00907887
 51:   0.01596913  -0.00314273  -0.00569532
 52:  -0.01251132   0.00502160   0.00950156
 53:   0.00999604   0.00135512   0.00011986
 54:   0.00472729  -0.00921155  -0.00150150
 55:  -0.02351538  -0.00578166  -0.01465224
 56:  -0.00880520  -0.01010460  -0.00840434
 57:   0.00619033   0.00275982   0.00705179
 58:   0.02119902   0.00101145   0.01155250
 59:   0.00111245   0.00865765   0.00482205
 60:   0.00327378  -0.02367986   0.01219541
 61:  -0.01117482  -0.01609411  -0.05148373
 62:  -0.00436030  -0.00130608  -0.00616790
 63:  -0.03046923   0.00091069  -0.00161227
 64:   0.03580759  -0.00793581   0.00855852
 65:  -0.01221829   0.00868055   0.00311304
 66:   0.00593833   0.00397227   0.00278205
 67:  -0.00465942  -0.00529123   0.00449008
 68:   0.00115423   0.01563402   0.01548119
 69:   0.00562175   0.00434779   0.01073897
 70:   0.00751365   0.00004777  -0.00115755
 71:   0.01543517   0.00348276   0.00393370
 72:   0.00052449   0.00511482   0.00176037
 73:  -0.00415346   0.00162923   0.00111507
 74:  -0.00880719   0.00952565  -0.00366904
 75:  -0.03470664   0.02265617  -0.00891500
 76:   0.02775400  -0.02656352   0.01907296
 77:  -0.00953485  -0.00459640   0.00682666
 78:  -0.02465645   0.01121371   0.05452206
 79:  -0.01012324  -0.02320402  -0.00912800
 80:   0.01333505  -0.00694707  -0.01560277
 81:   0.01520217  -0.00441774  -0.00504259
 82:   0.00463047   0.01283055  -0.02250380
 83:  -0.01459198   0.01525495   0.00226087
 84:   0.01451227  -0.00274985   0.00493841
 85:  -0.00452522   0.01148940  -0.01394254
 86:   0.01517092   0.00504756  -0.00624961
 87:  -0.00448878  -0.00243859  -0.01329041
 88:   0.00023590  -0.00776829  -0.00462844
 89:   0.00583460   0.00266385   0.00873686

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.249450
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.303053368187
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.949664, 30.947008 34.240627)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.57313      -0.02711      -0.17683
Nuclear contribution   :      0.54627      -0.07230       0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.02686      -0.09941      -0.05633
                        -----------------------------------------
Magnitude (a.u.)       :      0.11737
Magnitude (Debye)      :      0.29833



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004238     0.002272     0.001920 
Rotational constants in MHz :   127.056014    68.103845    57.549657 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.089078    -0.009229     0.075866 
x,y,z [Debye]:     0.226417    -0.023460     0.192837 

 

                         *** 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  = (40.949664, 30.947008 34.240627)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.57324      -0.02798      -0.17672
Nuclear contribution   :      0.54627      -0.07230       0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.02697      -0.10028      -0.05622
                        -----------------------------------------
Magnitude (a.u.)       :      0.11808
Magnitude (Debye)      :      0.30015



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004238     0.002272     0.001920 
Rotational constants in MHz :   127.056014    68.103845    57.549657 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.089944    -0.009062     0.075973 
x,y,z [Debye]:     0.228620    -0.023033     0.193109 

 

                           *** 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  = (40.949664, 30.947008 34.240627)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.56870      -0.02667      -0.15560
Nuclear contribution   :      0.54627      -0.07230       0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.02243      -0.09897      -0.03510
                        -----------------------------------------
Magnitude (a.u.)       :      0.10738
Magnitude (Debye)      :      0.27293



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004238     0.002272     0.001920 
Rotational constants in MHz :   127.056014    68.103845    57.549657 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.091500    -0.000443     0.056188 
x,y,z [Debye]:     0.232575    -0.001127     0.142820 

 

Timings for individual modules:

Sum of individual times         ...     2095.377 sec (=  34.923 min)
GTO integral calculation        ...        5.581 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      252.185 sec (=   4.203 min)  12.0 %
MP2 module                      ...     1837.611 sec (=  30.627 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 1 seconds 790 msec
