
                                 *****************
                                 * 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  14.68  21.85  19.72  #1
| 14>   C  15.65  20.88  20.42  #2
| 15>   C  14.89  19.63  20.82  #3
| 16>   C  13.48  19.72  20.17  #4
| 17>   C  13.34  21.14  19.44  #5
| 18>   H  15.07  22.03  18.77  #6
| 19>   H  14.6  22.78  20.22  #7
| 20>   H  15.92  21.39  21.33  #8
| 21>   H  16.5  20.61  19.84  #9
| 22>   H  14.9  19.66  21.92  #10
| 23>   H  15.51  18.78  20.63  #11
| 24>   H  12.77  19.64  20.95  #12
| 25>   H  13.47  18.88  19.48  #13
| 26>   H  12.46  21.69  19.76  #14
| 27>   H  12.98  21.06  18.37  #15
| 28>   C  16.37  18.77  17.63  #16
| 29>   C  17.51  19.56  16.94  #17
| 30>   C  16.99  20.33  15.78  #18
| 31>   C  15.53  19.76  15.57  #19
| 32>   C  15.13  18.95  16.82  #20
| 33>   H  16.18  19.14  18.59  #21
| 34>   H  16.62  17.68  17.76  #22
| 35>   H  18.42  19.05  16.61  #23
| 36>   H  17.98  20.25  17.72  #24
| 37>   H  17.66  20.17  14.98  #25
| 38>   H  17.1  21.33  15.98  #26
| 39>   H  15.51  19.23  14.65  #27
| 40>   H  14.75  20.55  15.4  #28
| 41>   H  14.67  18  16.63  #29
| 42>   H  14.41  19.48  17.38  #30
| 43>   C  14.77  23.46  12.75  #31
| 44>   C  15.52  24.27  11.68  #32
| 45>   C  16.42  23.34  10.82  #33
| 46>   C  16.11  21.92  11.41  #34
| 47>   C  15.48  22.08  12.82  #35
| 48>   H  13.7  23.38  12.42  #36
| 49>   H  14.74  23.86  13.75  #37
| 50>   H  16.14  25.03  12.23  #38
| 51>   H  14.81  24.88  11.08  #39
| 52>   H  17.43  23.61  10.93  #40
| 53>   H  16.23  23.29  9.76  #41
| 54>   H  17.02  21.39  11.47  #42
| 55>   H  15.51  21.3  10.78  #43
| 56>   H  16.19  22.1  13.65  #44
| 57>   H  14.76  21.32  13.06  #45
| 58>   C  12.85  13.25  15.35  #46
| 59>   C  12.96  14.8  15.39  #47
| 60>   C  12.18  15.26  16.56  #48
| 61>   C  11.77  14.04  17.44  #49
| 62>   C  12.12  12.78  16.64  #50
| 63>   H  13.9  12.83  15.37  #51
| 64>   H  12.24  12.87  14.54  #52
| 65>   H  12.7  15.43  14.46  #53
| 66>   H  13.98  14.96  15.63  #54
| 67>   H  11.25  15.74  16.18  #55
| 68>   H  12.69  16.07  17.08  #56
| 69>   H  10.74  14.06  17.54  #57
| 70>   H  12.28  14.03  18.43  #58
| 71>   H  11.18  12.29  16.39  #59
| 72>   H  12.86  12.16  17.25  #60
| 73>   C  17.27  25.44  14.46  #61
| 74>   C  17.87  26.49  15.33  #62
| 75>   C  18.64  25.74  16.42  #63
| 76>   C  18.64  24.28  16.1  #64
| 77>   C  17.58  24.05  15.03  #65
| 78>   H  17.72  25.5  13.46  #66
| 79>   H  16.19  25.58  14.41  #67
| 80>   H  17.09  27.21  15.76  #68
| 81>   H  18.49  27.11  14.72  #69
| 82>   H  18.18  25.84  17.41  #70
| 83>   H  19.62  26.16  16.41  #71
| 84>   H  18.27  23.77  17  #72
| 85>   H  19.57  23.7  15.83  #73
| 86>   H  16.7  23.6  15.42  #74
| 87>   H  17.94  23.26  14.37  #75
| 88>   C  11.11  21.26  15.11  #76
| 89>   C  9.81  22.04  14.67  #77
| 90>   C  10.39  23.51  14.52  #78
| 91>   C  11.68  23.67  15.37  #79
| 92>   C  12.13  22.25  15.68  #80
| 93>   H  11.52  20.65  14.33  #81
| 94>   H  10.78  20.56  15.87  #82
| 95>   H  8.88  21.93  15.27  #83
| 96>   H  9.55  21.7  13.65  #84
| 97>   H  9.64  24.26  14.72  #85
| 98>   H  10.62  23.68  13.47  #86
| 99>   H  11.41  24.26  16.21  #87
|100>   H  12.47  24.26  14.87  #88
|101>   H  12.17  22.08  16.77  #89
|102>   H  13.09  22.08  15.29  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     14.680000   21.850000   19.720000
  C     15.650000   20.880000   20.420000
  C     14.890000   19.630000   20.820000
  C     13.480000   19.720000   20.170000
  C     13.340000   21.140000   19.440000
  H     15.070000   22.030000   18.770000
  H     14.600000   22.780000   20.220000
  H     15.920000   21.390000   21.330000
  H     16.500000   20.610000   19.840000
  H     14.900000   19.660000   21.920000
  H     15.510000   18.780000   20.630000
  H     12.770000   19.640000   20.950000
  H     13.470000   18.880000   19.480000
  H     12.460000   21.690000   19.760000
  H     12.980000   21.060000   18.370000
  C     16.370000   18.770000   17.630000
  C     17.510000   19.560000   16.940000
  C     16.990000   20.330000   15.780000
  C     15.530000   19.760000   15.570000
  C     15.130000   18.950000   16.820000
  H     16.180000   19.140000   18.590000
  H     16.620000   17.680000   17.760000
  H     18.420000   19.050000   16.610000
  H     17.980000   20.250000   17.720000
  H     17.660000   20.170000   14.980000
  H     17.100000   21.330000   15.980000
  H     15.510000   19.230000   14.650000
  H     14.750000   20.550000   15.400000
  H     14.670000   18.000000   16.630000
  H     14.410000   19.480000   17.380000
  C     14.770000   23.460000   12.750000
  C     15.520000   24.270000   11.680000
  C     16.420000   23.340000   10.820000
  C     16.110000   21.920000   11.410000
  C     15.480000   22.080000   12.820000
  H     13.700000   23.380000   12.420000
  H     14.740000   23.860000   13.750000
  H     16.140000   25.030000   12.230000
  H     14.810000   24.880000   11.080000
  H     17.430000   23.610000   10.930000
  H     16.230000   23.290000    9.760000
  H     17.020000   21.390000   11.470000
  H     15.510000   21.300000   10.780000
  H     16.190000   22.100000   13.650000
  H     14.760000   21.320000   13.060000
  C     12.850000   13.250000   15.350000
  C     12.960000   14.800000   15.390000
  C     12.180000   15.260000   16.560000
  C     11.770000   14.040000   17.440000
  C     12.120000   12.780000   16.640000
  H     13.900000   12.830000   15.370000
  H     12.240000   12.870000   14.540000
  H     12.700000   15.430000   14.460000
  H     13.980000   14.960000   15.630000
  H     11.250000   15.740000   16.180000
  H     12.690000   16.070000   17.080000
  H     10.740000   14.060000   17.540000
  H     12.280000   14.030000   18.430000
  H     11.180000   12.290000   16.390000
  H     12.860000   12.160000   17.250000
  C     17.270000   25.440000   14.460000
  C     17.870000   26.490000   15.330000
  C     18.640000   25.740000   16.420000
  C     18.640000   24.280000   16.100000
  C     17.580000   24.050000   15.030000
  H     17.720000   25.500000   13.460000
  H     16.190000   25.580000   14.410000
  H     17.090000   27.210000   15.760000
  H     18.490000   27.110000   14.720000
  H     18.180000   25.840000   17.410000
  H     19.620000   26.160000   16.410000
  H     18.270000   23.770000   17.000000
  H     19.570000   23.700000   15.830000
  H     16.700000   23.600000   15.420000
  H     17.940000   23.260000   14.370000
  C     11.110000   21.260000   15.110000
  C      9.810000   22.040000   14.670000
  C     10.390000   23.510000   14.520000
  C     11.680000   23.670000   15.370000
  C     12.130000   22.250000   15.680000
  H     11.520000   20.650000   14.330000
  H     10.780000   20.560000   15.870000
  H      8.880000   21.930000   15.270000
  H      9.550000   21.700000   13.650000
  H      9.640000   24.260000   14.720000
  H     10.620000   23.680000   13.470000
  H     11.410000   24.260000   16.210000
  H     12.470000   24.260000   14.870000
  H     12.170000   22.080000   16.770000
  H     13.090000   22.080000   15.290000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   27.741180   41.290516   37.265399
   1 C     6.0000    0    12.011   29.574214   39.457482   38.588208
   2 C     6.0000    0    12.011   28.138022   37.095324   39.344098
   3 C     6.0000    0    12.011   25.473508   37.265399   38.115776
   4 C     6.0000    0    12.011   25.208947   39.948810   36.736276
   5 H     1.0000    0     1.008   28.478173   41.630667   35.470160
   6 H     1.0000    0     1.008   27.590002   43.047961   38.210262
   7 H     1.0000    0     1.008   30.084440   40.421242   40.307858
   8 H     1.0000    0     1.008   31.180481   38.947256   37.492166
   9 H     1.0000    0     1.008   28.156919   37.152016   41.422797
  10 H     1.0000    0     1.008   29.309652   35.489057   38.985050
  11 H     1.0000    0     1.008   24.131803   37.114221   39.589763
  12 H     1.0000    0     1.008   25.454611   35.678029   36.811865
  13 H     1.0000    0     1.008   23.545988   40.988160   37.340988
  14 H     1.0000    0     1.008   24.528645   39.797632   34.714269
  15 C     6.0000    0    12.011   30.934817   35.470160   33.315872
  16 C     6.0000    0    12.011   33.089105   36.963043   32.011961
  17 C     6.0000    0    12.011   32.106447   38.418132   29.819878
  18 C     6.0000    0    12.011   29.347447   37.340988   29.423036
  19 C     6.0000    0    12.011   28.591556   35.810310   31.785194
  20 H     1.0000    0     1.008   30.575769   36.169358   35.130009
  21 H     1.0000    0     1.008   31.407248   33.410358   33.561536
  22 H     1.0000    0     1.008   34.808755   35.999283   31.388351
  23 H     1.0000    0     1.008   33.977276   38.266954   33.485947
  24 H     1.0000    0     1.008   33.372564   38.115776   28.308097
  25 H     1.0000    0     1.008   32.314317   40.307858   30.197824
  26 H     1.0000    0     1.008   29.309652   36.339434   27.684488
  27 H     1.0000    0     1.008   27.873460   38.833872   29.101782
  28 H     1.0000    0     1.008   27.722282   34.015070   31.426146
  29 H     1.0000    0     1.008   27.230954   36.811865   32.843440
  30 C     6.0000    0    12.011   27.911255   44.332975   24.094008
  31 C     6.0000    0    12.011   29.328550   45.863653   22.072001
  32 C     6.0000    0    12.011   31.029303   44.106208   20.446837
  33 C     6.0000    0    12.011   30.443488   41.422797   21.561775
  34 C     6.0000    0    12.011   29.252961   41.725153   24.226289
  35 H     1.0000    0     1.008   25.889248   44.181797   23.470399
  36 H     1.0000    0     1.008   27.854563   45.088866   25.983734
  37 H     1.0000    0     1.008   30.500180   47.299845   23.111351
  38 H     1.0000    0     1.008   27.986844   47.016386   20.938166
  39 H     1.0000    0     1.008   32.937927   44.616434   20.654707
  40 H     1.0000    0     1.008   30.670255   44.011722   18.443727
  41 H     1.0000    0     1.008   32.163139   40.421242   21.675159
  42 H     1.0000    0     1.008   29.309652   40.251167   20.371248
  43 H     1.0000    0     1.008   30.594666   41.762948   25.794762
  44 H     1.0000    0     1.008   27.892358   40.288961   24.679823
  45 C     6.0000    0    12.011   24.282981   25.038871   29.007296
  46 C     6.0000    0    12.011   24.490851   27.967947   29.082885
  47 C     6.0000    0    12.011   23.016864   28.837221   31.293865
  48 C     6.0000    0    12.011   22.242077   26.531755   32.956824
  49 C     6.0000    0    12.011   22.903481   24.150700   31.445043
  50 H     1.0000    0     1.008   26.267193   24.245186   29.045091
  51 H     1.0000    0     1.008   23.130248   24.320775   27.476618
  52 H     1.0000    0     1.008   23.999522   29.158474   27.325440
  53 H     1.0000    0     1.008   26.418371   28.270303   29.536419
  54 H     1.0000    0     1.008   21.259419   29.744289   30.575769
  55 H     1.0000    0     1.008   23.980625   30.367899   32.276522
  56 H     1.0000    0     1.008   20.295659   26.569549   33.145796
  57 H     1.0000    0     1.008   23.205837   26.512858   34.827653
  58 H     1.0000    0     1.008   21.127138   23.224734   30.972611
  59 H     1.0000    0     1.008   24.301878   22.979070   32.597776
  60 C     6.0000    0    12.011   32.635570   48.074633   27.325440
  61 C     6.0000    0    12.011   33.769406   50.058845   28.969502
  62 C     6.0000    0    12.011   35.224495   48.641551   31.029303
  63 C     6.0000    0    12.011   35.224495   45.882551   30.424591
  64 C     6.0000    0    12.011   33.221385   45.447914   28.402584
  65 H     1.0000    0     1.008   33.485947   48.188016   25.435714
  66 H     1.0000    0     1.008   30.594666   48.339195   27.230954
  67 H     1.0000    0     1.008   32.295420   51.419448   29.782084
  68 H     1.0000    0     1.008   34.941036   51.230475   27.816769
  69 H     1.0000    0     1.008   34.355221   48.830523   32.900132
  70 H     1.0000    0     1.008   37.076427   49.435236   31.010406
  71 H     1.0000    0     1.008   34.525296   44.918790   32.125344
  72 H     1.0000    0     1.008   36.981940   44.786509   29.914365
  73 H     1.0000    0     1.008   31.558426   44.597537   29.139577
  74 H     1.0000    0     1.008   33.901687   43.955030   27.155365
  75 C     6.0000    0    12.011   20.994857   40.175578   28.553762
  76 C     6.0000    0    12.011   18.538213   41.649564   27.722282
  77 C     6.0000    0    12.011   19.634255   44.427461   27.438823
  78 C     6.0000    0    12.011   22.072001   44.729818   29.045091
  79 C     6.0000    0    12.011   22.922378   42.046406   29.630906
  80 H     1.0000    0     1.008   21.769645   39.022845   27.079775
  81 H     1.0000    0     1.008   20.371248   38.852769   29.989954
  82 H     1.0000    0     1.008   16.780768   41.441694   28.856118
  83 H     1.0000    0     1.008   18.046885   41.007057   25.794762
  84 H     1.0000    0     1.008   18.216960   45.844756   27.816769
  85 H     1.0000    0     1.008   20.068892   44.748715   25.454611
  86 H     1.0000    0     1.008   21.561775   45.844756   30.632461
  87 H     1.0000    0     1.008   23.564885   45.844756   28.100228
  88 H     1.0000    0     1.008   22.997967   41.725153   31.690707
  89 H     1.0000    0     1.008   24.736515   41.725153   28.893913

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.540064933696     0.00000000     0.00000000
 C      2   1   0     1.516608057476   108.86718327     0.00000000
 C      3   2   1     1.555217026656   107.24137309     8.72238595
 C      1   2   3     1.542108945568   109.86706736   350.18310174
 H      1   2   3     1.042592921518   106.69614334   238.23375102
 H      1   2   3     1.058914538572   112.71392129   120.01254873
 H      2   1   3     1.077543502602   104.09729679   246.10950679
 H      2   1   3     1.063860893162   114.53691523   123.03581343
 H      3   2   1     1.100454451579   103.68682233   246.51587855
 H      3   2   1     1.069111780872   108.53036253   139.52208191
 H      4   3   2     1.057780695608   107.21593442   236.35414950
 H      4   3   2     1.087106250557   103.23238635   115.90841463
 H      5   1   2     1.085955800206   114.67416219   130.37264192
 H      5   1   2     1.131768527571   118.72473989   239.20726087
 C      9   2   1     2.878645514821   123.00345167   285.27609685
 C     16   9   2     1.549128787416    89.01191391   147.95678405
 C     17  16   9     1.486236858647   110.75505969   251.93305435
 C     18  17  16     1.581328555361   103.88265022   348.36345965
 C     16   9   2     1.492012064294   112.16086836    38.93795549
 H     16   9   2     1.046231331972    22.73619840   315.89360268
 H     16   9   2     1.125833024920   121.34354106   263.84050171
 H     17  16   9     1.094120651482   120.57677265   125.56780535
 H     17  16   9     1.142541027710   107.85565414    13.99966989
 H     18  17  16     1.055698820687   106.91079649   225.75845947
 H     18  17  16     1.025719259837   108.38435942   115.17532711
 H     19  18  17     1.061932201226   108.20026236   247.74620107
 H     19  18  17     1.123120652468   114.06451553   135.08418954
 H     20  16   9     1.072473775903   110.22950385   227.13623188
 H     20  16   9     1.054940756630   109.85540534   341.47903923
 C     28  19  18     3.935860769895   128.20261861    52.78540975
 C     31  28  19     1.537367880502   149.38819733   350.89074085
 C     32  31  28     1.553866146101   110.63582976    39.02096773
 C     33  32  31     1.568629975488   102.65995177     2.25037177
 C     34  33  32     1.552610704588   109.17645044   340.99427742
 H     31  28  19     1.122586299578    98.07052939   137.05164923
 H     31  28  19     1.077450694928    69.47869387   241.00128330
 H     32  31  28     1.124499888839   106.53812272   278.45769623
 H     32  31  28     1.111845312982   110.67850358   165.78286833
 H     33  32  31     1.051237366155   110.17240327   242.20137149
 H     33  32  31     1.078053801997   118.02572870   119.62262354
 H     34  33  32     1.054798558968   107.80363777   220.92194449
 H     34  33  32     1.068316432524   114.49097869   106.86357072
 H     35  34  33     1.092428487362   115.35050565   269.99225336
 H     35  34  33     1.074057726568   113.70429610   146.96573147
 C     29  20  16     5.245312192806   173.83250226   288.61603203
 C     46  29  20     1.554413072513    20.95952304   254.56345180
 C     47  46  29     1.479493156456   107.04221143   273.00424419
 C     48  47  46     1.559134375222   109.98023864    10.14578585
 C     49  48  47     1.533003587732   106.77166072   350.38772773
 H     46  29  20     1.131061448375    90.56400759    40.10701922
 H     46  29  20     1.082866566111   134.08924067   275.03300895
 H     47  46  29     1.152996097131   120.53983443   145.79073766
 H     47  46  29     1.060000000000   102.96977841    24.87744535
 H     48  47  46     1.113418160441   107.72804179   252.57258377
 H     48  47  46     1.089311709292   111.21507349   139.80713537
 H     49  48  47     1.035036231250   107.52356052   235.76652239
 H     49  48  47     1.113687568396   112.85092152   112.11714801
 H     50  49  48     1.089128091640   107.00880278   246.50355957
 H     50  49  48     1.141971978640   108.38654587   120.77521043
 C     38  32  31     2.533357456026   141.79942036    25.85851626
 C     61  38  32     1.489765082152   143.87834501   196.66055682
 C     62  61  38     1.530849437404   105.84794340   193.58015369
 C     63  62  61     1.494657151323   109.03361423     7.03214130
 C     64  63  62     1.523614124377   107.32619364   345.36156358
 H     61  38  32     1.098225841983    52.41676431   127.27120785
 H     61  38  32     1.090183470797    62.51797469   282.54849644
 H     62  61  38     1.145294721895   112.83326622    70.09208323
 H     62  61  38     1.068129205668   108.02169955   315.48910308
 H     63  62  61     1.096220780682   112.78485749   249.06312345
 H     63  62  61     1.066255128944   105.22673240   127.93150246
 H     64  63  62     1.098635517358   106.14453636   232.67054347
 H     64  63  62     1.128804677524   123.58088301   113.61141384
 H     65  64  63     1.062544116731   112.47973777   255.47437130
 H     65  64  63     1.090550319793   107.74073965   145.18021474
 C     28  19  18     3.719919353965   145.65205973   189.35218236
 C     76  28  19     1.578606980854   157.19878203   203.47458635
 C     77  76  28     1.587387791310   100.54518653   333.89440591
 C     78  77  76     1.553125880281   110.31388456   337.07887028
 C     79  78  77     1.521512405470   105.13018105    16.92860879
 H     76  28  19     1.071727577326    64.77095244   293.55451346
 H     76  28  19     1.084665847162    96.88660524    36.94015558
 H     77  76  28     1.112205017072   119.29903810   205.05754277
 H     77  76  28     1.106164544722   107.37989424    85.01359562
 H     78  77  76     1.079351657246   111.84384063   209.29546529
 H     78  77  76     1.088255484709   108.24352875    97.06098237
 H     79  78  77     1.061414151027   106.20653049   253.87332957
 H     79  78  77     1.105531546361   113.63965578   140.07532660
 H     80  79  78     1.103902169578   110.83146020   239.21332422
 H     80  79  78     1.050047617968   110.23174704   119.72713156

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.910300953141     0.00000000     0.00000000
 C      2   1   0     2.865973881127   108.86718327     0.00000000
 C      3   2   1     2.938934259191   107.24137309     8.72238595
 C      1   2   3     2.914163575793   109.86706736   350.18310174
 H      1   2   3     1.970215090834   106.69614334   238.23375102
 H      1   2   3     2.001058477129   112.71392129   120.01254873
 H      2   1   3     2.036262117304   104.09729679   246.10950679
 H      2   1   3     2.010405732666   114.53691523   123.03581343
 H      3   2   1     2.079557536339   103.68682233   246.51587855
 H      3   2   1     2.020328472398   108.53036253   139.52208191
 H      4   3   2     1.998915824447   107.21593442   236.35414950
 H      4   3   2     2.054333092027   103.23238635   115.90841463
 H      5   1   2     2.052159055932   114.67416219   130.37264192
 H      5   1   2     2.138732564100   118.72473989   239.20726087
 C      9   2   1     5.439851659653   123.00345167   285.27609685
 C     16   9   2     2.927429154389    89.01191391   147.95678405
 C     17  16   9     2.808580632982   110.75505969   251.93305435
 C     18  17  16     2.988277897382   103.88265022   348.36345965
 C     16   9   2     2.819494190023   112.16086836    38.93795549
 H     16   9   2     1.977090690155    22.73619840   315.89360268
 H     16   9   2     2.127516089623   121.34354106   263.84050171
 H     17  16   9     2.067588388769   120.57677265   125.56780535
 H     17  16   9     2.159089639140   107.85565414    13.99966989
 H     18  17  16     1.994981651002   106.91079649   225.75845947
 H     18  17  16     1.938328491380   108.38435942   115.17532711
 H     19  18  17     2.006761033109   108.20026236   247.74620107
 H     19  18  17     2.122390448515   114.06451553   135.08418954
 H     20  16   9     2.026681722269   110.22950385   227.13623188
 H     20  16   9     1.993549117543   109.85540534   341.47903923
 C     28  19  18     7.437698956346   128.20261861    52.78540975
 C     31  28  19     2.905204261236   149.38819733   350.89074085
 C     32  31  28     2.936381464903   110.63582976    39.02096773
 C     33  32  31     2.964281059132   102.65995177     2.25037177
 C     34  33  32     2.934009024265   109.17645044   340.99427742
 H     31  28  19     2.121380667894    98.07052939   137.05164923
 H     31  28  19     2.036086736216    69.47869387   241.00128330
 H     32  31  28     2.124996827532   106.53812272   278.45769623
 H     32  31  28     2.101083144820   110.67850358   165.78286833
 H     33  32  31     1.986550723777   110.17240327   242.20137149
 H     33  32  31     2.037226443407   118.02572870   119.62262354
 H     34  33  32     1.993280402903   107.80363777   220.92194449
 H     34  33  32     2.018825481837   114.49097869   106.86357072
 H     35  34  33     2.064390662008   115.35050565   269.99225336
 H     35  34  33     2.029674955235   113.70429610   146.96573147
 C     29  20  16     9.912203531321   173.83250226   288.61603203
 C     46  29  20     2.937415006037    20.95952304   254.56345180
 C     47  46  29     2.795836882712   107.04221143   273.00424419
 C     48  47  46     2.946336975153   109.98023864    10.14578585
 C     49  48  47     2.896956943133   106.77166072   350.38772773
 H     46  29  20     2.137396378065    90.56400759    40.10701922
 H     46  29  20     2.046321249529   134.08924067   275.03300895
 H     47  46  29     2.178846857058   120.53983443   145.79073766
 H     47  46  29     2.003109701957   102.96977841    24.87744535
 H     48  47  46     2.104055395768   107.72804179   252.57258377
 H     48  47  46     2.058500805035   111.21507349   139.80713537
 H     49  48  47     1.955935015748   107.52356052   235.76652239
 H     49  48  47     2.104564503021   112.85092152   112.11714801
 H     50  49  48     2.058153817960   107.00880278   246.50355957
 H     50  49  48     2.158014292243   108.38654587   120.77521043
 C     38  32  31     4.787351791216   141.79942036    25.85851626
 C     61  38  32     2.815248009146   143.87834501   196.66055682
 C     62  61  38     2.892886188961   105.84794340   193.58015369
 C     63  62  61     2.824492680107   109.03361423     7.03214130
 C     64  63  62     2.879213428846   107.32619364   345.36156358
 H     61  38  32     2.075346074544    52.41676431   127.27120785
 H     61  38  32     2.060148195535    62.51797469   282.54849644
 H     62  61  38     2.164293367007   112.83326622    70.09208323
 H     62  61  38     2.018471674355   108.02169955   315.48910308
 H     63  62  61     2.071557057803   112.78485749   249.06312345
 H     63  62  61     2.014930182594   105.22673240   127.93150246
 H     64  63  62     2.076120248805   106.14453636   232.67054347
 H     64  63  62     2.133131699210   123.58088301   113.61141384
 H     65  64  63     2.007917385831   112.47973777   255.47437130
 H     65  64  63     2.060841439668   107.74073965   145.18021474
 C     28  19  18     7.029628819266   145.65205973   189.35218236
 C     76  28  19     2.983134866910   157.19878203   203.47458635
 C     77  76  28     2.999728193906   100.54518653   333.89440591
 C     78  77  76     2.934982565237   110.31388456   337.07887028
 C     79  78  77     2.875241755703   105.13018105    16.92860879
 H     76  28  19     2.025271611316    64.77095244   293.55451346
 H     76  28  19     2.049721397954    96.88660524    36.94015558
 H     77  76  28     2.101762887039   119.29903810   205.05754277
 H     77  76  28     2.090348048578   107.37989424    85.01359562
 H     78  77  76     2.039679034389   111.84384063   209.29546529
 H     78  77  76     2.056504829838   108.24352875    97.06098237
 H     79  78  77     2.005782060109   106.20653049   253.87332957
 H     79  78  77     2.089151855033   113.63965578   140.07532660
 H     80  79  78     2.086072779145   110.83146020   239.21332422
 H     80  79  78     1.984302425536   110.23174704   119.72713156

---------------------
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             ...     85040
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154977
          la=0 lb=0:  29783 shell pairs
          la=1 lb=0:  26895 shell pairs
          la=1 lb=1:   6128 shell pairs
          la=2 lb=0:   9824 shell pairs
          la=2 lb=1:   4366 shell pairs
          la=2 lb=2:    809 shell pairs
          la=3 lb=0:   4479 shell pairs
          la=3 lb=1:   1957 shell pairs
          la=3 lb=2:    648 shell pairs
          la=3 lb=3:    151 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2995.998977926237 Eh

SHARK setup successfully completed in   3.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.2 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            ....   2995.9989779262 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                        ... 4.948e-05
Time for diagonalization                   ...    0.269 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.227 sec
Total time needed                          ...    0.506 sec

Time for model grid setup =    0.915 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                  ...    46688
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95052
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
UseSFitting                                  ... on

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

Total number of grid points                  ...   204754
Total number of batches                      ...     3246
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2275
UseSFitting                                  ... on

Time for X-Grid setup             =    4.554 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4026135519   0.000000000000 0.03684907  0.00043566  0.2220786 0.7000
  1  -1170.0444677055  -0.641854153567 0.03037462  0.00034982  0.1627727 0.7000
                               ***Turning on DIIS***
  2  -1170.4234457460  -0.378978040505 0.02292689  0.00023491  0.1206834 0.7000
  3  -1174.8031157503  -4.379670004304 0.06001366  0.00051947  0.0890127 0.0000
  4  -1170.9791506911   3.823965059224 0.00506610  0.00009144  0.0080700 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  -1171.22556408  -0.2464133843  0.001036  0.001036  0.002749  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19950356   0.0260605134  0.000387  0.000474  0.003437  0.000039
  7  -1171.19963171  -0.0001281479  0.000157  0.000306  0.001117  0.000015
  8  -1171.19965145  -0.0000197420  0.000055  0.000054  0.000407  0.000004
  9  -1171.19965275  -0.0000013014  0.000013  0.000014  0.000049  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.729519687 Eh
New exchange energy                            =   -177.729522365 Eh
Exchange energy change after final integration =     -0.000002678 Eh
Total energy after final integration           =  -1171.199655433 Eh
Final COS-X integration done in                =    43.776 sec

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

Total Energy       :        -1171.19965543 Eh          -31869.96286 eV

Components:
Nuclear Repulsion  :         2995.99897793 Eh           81525.27685 eV
Electronic Energy  :        -4167.19863336 Eh         -113395.23972 eV
One Electron Energy:        -7544.75622189 Eh         -205303.25421 eV
Two Electron Energy:         3377.55758853 Eh           91908.01450 eV
Max COSX asymmetry :            0.00000668 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2342.50081274 Eh          -63742.68773 eV
Kinetic Energy     :         1171.30115730 Eh           31872.72487 eV
Virial Ratio       :            1.99991334


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

  Last Energy change         ...   -1.4625e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0352e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5028e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2988e-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     -11.219778      -305.3057 
   1   2.0000     -11.219651      -305.3022 
   2   2.0000     -11.214816      -305.1707 
   3   2.0000     -11.214000      -305.1484 
   4   2.0000     -11.212968      -305.1204 
   5   2.0000     -11.212009      -305.0943 
   6   2.0000     -11.210158      -305.0439 
   7   2.0000     -11.208570      -305.0007 
   8   2.0000     -11.208249      -304.9920 
   9   2.0000     -11.208226      -304.9913 
  10   2.0000     -11.208005      -304.9853 
  11   2.0000     -11.207767      -304.9788 
  12   2.0000     -11.207675      -304.9763 
  13   2.0000     -11.207495      -304.9715 
  14   2.0000     -11.206843      -304.9537 
  15   2.0000     -11.206022      -304.9314 
  16   2.0000     -11.205239      -304.9101 
  17   2.0000     -11.205061      -304.9052 
  18   2.0000     -11.204745      -304.8966 
  19   2.0000     -11.204301      -304.8845 
  20   2.0000     -11.204294      -304.8844 
  21   2.0000     -11.203596      -304.8654 
  22   2.0000     -11.203065      -304.8509 
  23   2.0000     -11.202402      -304.8328 
  24   2.0000     -11.201898      -304.8191 
  25   2.0000     -11.201852      -304.8179 
  26   2.0000     -11.200711      -304.7868 
  27   2.0000     -11.198755      -304.7336 
  28   2.0000     -11.197329      -304.6948 
  29   2.0000     -11.195019      -304.6319 
  30   2.0000      -1.122164       -30.5356 
  31   2.0000      -1.112981       -30.2858 
  32   2.0000      -1.109820       -30.1997 
  33   2.0000      -1.103625       -30.0312 
  34   2.0000      -1.100106       -29.9354 
  35   2.0000      -1.098253       -29.8850 
  36   2.0000      -0.983620       -26.7657 
  37   2.0000      -0.971764       -26.4430 
  38   2.0000      -0.968876       -26.3645 
  39   2.0000      -0.967767       -26.3343 
  40   2.0000      -0.965567       -26.2744 
  41   2.0000      -0.959055       -26.0972 
  42   2.0000      -0.958396       -26.0793 
  43   2.0000      -0.956987       -26.0409 
  44   2.0000      -0.955630       -26.0040 
  45   2.0000      -0.951965       -25.9043 
  46   2.0000      -0.950647       -25.8684 
  47   2.0000      -0.946854       -25.7652 
  48   2.0000      -0.788075       -21.4446 
  49   2.0000      -0.786563       -21.4035 
  50   2.0000      -0.783212       -21.3123 
  51   2.0000      -0.773513       -21.0484 
  52   2.0000      -0.771681       -20.9985 
  53   2.0000      -0.769631       -20.9427 
  54   2.0000      -0.768771       -20.9193 
  55   2.0000      -0.767194       -20.8764 
  56   2.0000      -0.766265       -20.8511 
  57   2.0000      -0.763932       -20.7876 
  58   2.0000      -0.761546       -20.7227 
  59   2.0000      -0.758896       -20.6506 
  60   2.0000      -0.671241       -18.2654 
  61   2.0000      -0.661157       -17.9910 
  62   2.0000      -0.661010       -17.9870 
  63   2.0000      -0.656349       -17.8602 
  64   2.0000      -0.651429       -17.7263 
  65   2.0000      -0.650168       -17.6920 
  66   2.0000      -0.643615       -17.5137 
  67   2.0000      -0.637253       -17.3405 
  68   2.0000      -0.637032       -17.3345 
  69   2.0000      -0.634446       -17.2641 
  70   2.0000      -0.632656       -17.2154 
  71   2.0000      -0.629025       -17.1166 
  72   2.0000      -0.586179       -15.9507 
  73   2.0000      -0.580530       -15.7970 
  74   2.0000      -0.579670       -15.7736 
  75   2.0000      -0.579413       -15.7666 
  76   2.0000      -0.572780       -15.5861 
  77   2.0000      -0.571516       -15.5517 
  78   2.0000      -0.570589       -15.5265 
  79   2.0000      -0.567763       -15.4496 
  80   2.0000      -0.566325       -15.4105 
  81   2.0000      -0.565508       -15.3883 
  82   2.0000      -0.562286       -15.3006 
  83   2.0000      -0.548071       -14.9138 
  84   2.0000      -0.494793       -13.4640 
  85   2.0000      -0.492835       -13.4107 
  86   2.0000      -0.489001       -13.3064 
  87   2.0000      -0.487344       -13.2613 
  88   2.0000      -0.485658       -13.2154 
  89   2.0000      -0.482344       -13.1252 
  90   2.0000      -0.481940       -13.1142 
  91   2.0000      -0.479704       -13.0534 
  92   2.0000      -0.477001       -12.9798 
  93   2.0000      -0.475769       -12.9463 
  94   2.0000      -0.475053       -12.9268 
  95   2.0000      -0.471129       -12.8201 
  96   2.0000      -0.468956       -12.7609 
  97   2.0000      -0.468139       -12.7387 
  98   2.0000      -0.465975       -12.6798 
  99   2.0000      -0.465032       -12.6542 
 100   2.0000      -0.464531       -12.6405 
 101   2.0000      -0.461431       -12.5562 
 102   2.0000      -0.457055       -12.4371 
 103   2.0000      -0.454004       -12.3541 
 104   2.0000      -0.453399       -12.3376 
 105   2.0000      -0.453199       -12.3322 
 106   2.0000      -0.452059       -12.3011 
 107   2.0000      -0.450333       -12.2542 
 108   2.0000      -0.447526       -12.1778 
 109   2.0000      -0.446828       -12.1588 
 110   2.0000      -0.445481       -12.1222 
 111   2.0000      -0.442525       -12.0417 
 112   2.0000      -0.441696       -12.0192 
 113   2.0000      -0.438369       -11.9286 
 114   2.0000      -0.436997       -11.8913 
 115   2.0000      -0.435163       -11.8414 
 116   2.0000      -0.434441       -11.8217 
 117   2.0000      -0.431165       -11.7326 
 118   2.0000      -0.427980       -11.6459 
 119   2.0000      -0.425674       -11.5832 
 120   0.0000       0.107010         2.9119 
 121   0.0000       0.116190         3.1617 
 122   0.0000       0.125627         3.4185 
 123   0.0000       0.132402         3.6028 
 124   0.0000       0.138197         3.7605 
 125   0.0000       0.144940         3.9440 
 126   0.0000       0.147946         4.0258 
 127   0.0000       0.152493         4.1495 
 128   0.0000       0.154557         4.2057 
 129   0.0000       0.156012         4.2453 
 130   0.0000       0.159814         4.3488 
 131   0.0000       0.167781         4.5655 
 132   0.0000       0.168979         4.5982 
 133   0.0000       0.171323         4.6619 
 134   0.0000       0.174411         4.7460 
 135   0.0000       0.176570         4.8047 
 136   0.0000       0.178848         4.8667 
 137   0.0000       0.182752         4.9729 
 138   0.0000       0.185390         5.0447 
 139   0.0000       0.187450         5.1008 
 140   0.0000       0.193070         5.2537 
 141   0.0000       0.194697         5.2980 
 142   0.0000       0.195393         5.3169 
 143   0.0000       0.197637         5.3780 
 144   0.0000       0.200286         5.4501 
 145   0.0000       0.202649         5.5144 
 146   0.0000       0.203186         5.5290 
 147   0.0000       0.206810         5.6276 
 148   0.0000       0.211200         5.7470 
 149   0.0000       0.215746         5.8708 
 150   0.0000       0.216815         5.8998 
 151   0.0000       0.218131         5.9356 
 152   0.0000       0.221629         6.0308 
 153   0.0000       0.227982         6.2037 
 154   0.0000       0.231376         6.2961 
 155   0.0000       0.231959         6.3119 
 156   0.0000       0.237212         6.4549 
 157   0.0000       0.239488         6.5168 
 158   0.0000       0.245369         6.6768 
 159   0.0000       0.249924         6.8008 
 160   0.0000       0.251852         6.8533 
 161   0.0000       0.255594         6.9551 
 162   0.0000       0.257825         7.0158 
 163   0.0000       0.260530         7.0894 
 164   0.0000       0.264311         7.1923 
 165   0.0000       0.266382         7.2486 
 166   0.0000       0.270541         7.3618 
 167   0.0000       0.272296         7.4095 
 168   0.0000       0.275986         7.5100 
 169   0.0000       0.277410         7.5487 
 170   0.0000       0.278173         7.5695 
 171   0.0000       0.279968         7.6183 
 172   0.0000       0.284202         7.7335 
 173   0.0000       0.286412         7.7937 
 174   0.0000       0.287516         7.8237 
 175   0.0000       0.290089         7.8937 
 176   0.0000       0.291557         7.9337 
 177   0.0000       0.295941         8.0530 
 178   0.0000       0.296579         8.0703 
 179   0.0000       0.299643         8.1537 
 180   0.0000       0.300758         8.1840 
 181   0.0000       0.303904         8.2697 
 182   0.0000       0.307978         8.3805 
 183   0.0000       0.310546         8.4504 
 184   0.0000       0.312859         8.5133 
 185   0.0000       0.314708         8.5636 
 186   0.0000       0.317813         8.6481 
 187   0.0000       0.321081         8.7371 
 188   0.0000       0.321391         8.7455 
 189   0.0000       0.322330         8.7711 
 190   0.0000       0.326025         8.8716 
 191   0.0000       0.326554         8.8860 
 192   0.0000       0.330298         8.9879 
 193   0.0000       0.334371         9.0987 
 194   0.0000       0.335972         9.1423 
 195   0.0000       0.337515         9.1842 
 196   0.0000       0.338688         9.2162 
 197   0.0000       0.343554         9.3486 
 198   0.0000       0.347348         9.4518 
 199   0.0000       0.351088         9.5536 
 200   0.0000       0.354925         9.6580 
 201   0.0000       0.357861         9.7379 
 202   0.0000       0.358025         9.7424 
 203   0.0000       0.360368         9.8061 
 204   0.0000       0.363976         9.9043 
 205   0.0000       0.369438        10.0529 
 206   0.0000       0.370754        10.0887 
 207   0.0000       0.372532        10.1371 
 208   0.0000       0.375041        10.2054 
 209   0.0000       0.378336        10.2950 
 210   0.0000       0.379986        10.3399 
 211   0.0000       0.384515        10.4632 
 212   0.0000       0.385325        10.4852 
 213   0.0000       0.389256        10.5922 
 214   0.0000       0.394361        10.7311 
 215   0.0000       0.398880        10.8541 
 216   0.0000       0.401528        10.9261 
 217   0.0000       0.403335        10.9753 
 218   0.0000       0.406840        11.0707 
 219   0.0000       0.408549        11.1172 
 220   0.0000       0.413824        11.2607 
 221   0.0000       0.417143        11.3510 
 222   0.0000       0.422082        11.4854 
 223   0.0000       0.424299        11.5458 
 224   0.0000       0.427819        11.6416 
 225   0.0000       0.431229        11.7343 
 226   0.0000       0.435222        11.8430 
 227   0.0000       0.442640        12.0448 
 228   0.0000       0.446365        12.1462 
 229   0.0000       0.447160        12.1678 
 230   0.0000       0.455730        12.4010 
 231   0.0000       0.459660        12.5080 
 232   0.0000       0.462635        12.5889 
 233   0.0000       0.467948        12.7335 
 234   0.0000       0.471428        12.8282 
 235   0.0000       0.473477        12.8840 
 236   0.0000       0.476109        12.9556 
 237   0.0000       0.480308        13.0698 
 238   0.0000       0.484408        13.1814 
 239   0.0000       0.490220        13.3396 
 240   0.0000       0.491878        13.3847 
 241   0.0000       0.494023        13.4430 
 242   0.0000       0.498282        13.5589 
 243   0.0000       0.504608        13.7311 
 244   0.0000       0.505547        13.7566 
 245   0.0000       0.513309        13.9679 
 246   0.0000       0.513872        13.9832 
 247   0.0000       0.516527        14.0554 
 248   0.0000       0.520846        14.1729 
 249   0.0000       0.525971        14.3124 
 250   0.0000       0.529733        14.4148 
 251   0.0000       0.531123        14.4526 
 252   0.0000       0.536704        14.6045 
 253   0.0000       0.537260        14.6196 
 254   0.0000       0.540121        14.6974 
 255   0.0000       0.541883        14.7454 
 256   0.0000       0.543462        14.7884 
 257   0.0000       0.546426        14.8690 
 258   0.0000       0.549463        14.9517 
 259   0.0000       0.553731        15.0678 
 260   0.0000       0.554649        15.0928 
 261   0.0000       0.558016        15.1844 
 262   0.0000       0.560662        15.2564 
 263   0.0000       0.562094        15.2954 
 264   0.0000       0.562873        15.3166 
 265   0.0000       0.565591        15.3905 
 266   0.0000       0.566898        15.4261 
 267   0.0000       0.569367        15.4933 
 268   0.0000       0.572603        15.5813 
 269   0.0000       0.574999        15.6465 
 270   0.0000       0.576984        15.7005 
 271   0.0000       0.580316        15.7912 
 272   0.0000       0.581727        15.8296 
 273   0.0000       0.583499        15.8778 
 274   0.0000       0.584883        15.9155 
 275   0.0000       0.586683        15.9644 
 276   0.0000       0.591142        16.0858 
 277   0.0000       0.592914        16.1340 
 278   0.0000       0.594388        16.1741 
 279   0.0000       0.596984        16.2448 
 280   0.0000       0.598065        16.2742 
 281   0.0000       0.598470        16.2852 
 282   0.0000       0.602894        16.4056 
 283   0.0000       0.604296        16.4437 
 284   0.0000       0.606127        16.4935 
 285   0.0000       0.607579        16.5331 
 286   0.0000       0.608157        16.5488 
 287   0.0000       0.609302        16.5800 
 288   0.0000       0.611837        16.6489 
 289   0.0000       0.613386        16.6911 
 290   0.0000       0.614254        16.7147 
 291   0.0000       0.616244        16.7689 
 292   0.0000       0.619087        16.8462 
 293   0.0000       0.622029        16.9263 
 294   0.0000       0.624547        16.9948 
 295   0.0000       0.625985        17.0339 
 296   0.0000       0.626871        17.0580 
 297   0.0000       0.628607        17.1053 
 298   0.0000       0.631023        17.1710 
 299   0.0000       0.634665        17.2701 
 300   0.0000       0.634807        17.2740 
 301   0.0000       0.637107        17.3366 
 302   0.0000       0.638388        17.3714 
 303   0.0000       0.644329        17.5331 
 304   0.0000       0.645366        17.5613 
 305   0.0000       0.648762        17.6537 
 306   0.0000       0.655501        17.8371 
 307   0.0000       0.656865        17.8742 
 308   0.0000       0.658825        17.9275 
 309   0.0000       0.660495        17.9730 
 310   0.0000       0.664702        18.0875 
 311   0.0000       0.668222        18.1832 
 312   0.0000       0.669891        18.2287 
 313   0.0000       0.672510        18.2999 
 314   0.0000       0.673763        18.3340 
 315   0.0000       0.676058        18.3965 
 316   0.0000       0.678934        18.4747 
 317   0.0000       0.680707        18.5230 
 318   0.0000       0.683199        18.5908 
 319   0.0000       0.686674        18.6853 
 320   0.0000       0.689183        18.7536 
 321   0.0000       0.691360        18.8129 
 322   0.0000       0.693097        18.8601 
 323   0.0000       0.697976        18.9929 
 324   0.0000       0.699980        19.0474 
 325   0.0000       0.704751        19.1773 
 326   0.0000       0.705855        19.2073 
 327   0.0000       0.711907        19.3720 
 328   0.0000       0.713141        19.4055 
 329   0.0000       0.714639        19.4463 
 330   0.0000       0.718621        19.5547 
 331   0.0000       0.720131        19.5958 
 332   0.0000       0.725483        19.7414 
 333   0.0000       0.725801        19.7500 
 334   0.0000       0.727370        19.7927 
 335   0.0000       0.729987        19.8640 
 336   0.0000       0.734589        19.9892 
 337   0.0000       0.735600        20.0167 
 338   0.0000       0.739098        20.1119 
 339   0.0000       0.742602        20.2072 
 340   0.0000       0.745605        20.2889 
 341   0.0000       0.746062        20.3014 
 342   0.0000       0.748438        20.3660 
 343   0.0000       0.751388        20.4463 
 344   0.0000       0.755484        20.5578 
 345   0.0000       0.757789        20.6205 
 346   0.0000       0.763110        20.7653 
 347   0.0000       0.769265        20.9328 
 348   0.0000       0.772526        21.0215 
 349   0.0000       0.778654        21.1882 
 350   0.0000       0.780523        21.2391 
 351   0.0000       0.788708        21.4618 
 352   0.0000       0.790024        21.4977 
 353   0.0000       0.796040        21.6614 
 354   0.0000       0.799719        21.7614 
 355   0.0000       0.805520        21.9193 
 356   0.0000       0.810984        22.0680 
 357   0.0000       0.824413        22.4334 
 358   0.0000       0.828168        22.5356 
 359   0.0000       0.834139        22.6981 
 360   0.0000       0.839102        22.8331 
 361   0.0000       0.841419        22.8962 
 362   0.0000       0.845229        22.9998 
 363   0.0000       0.851552        23.1719 
 364   0.0000       0.853662        23.2293 
 365   0.0000       0.857579        23.3359 
 366   0.0000       0.862761        23.4769 
 367   0.0000       0.865664        23.5559 
 368   0.0000       0.867875        23.6161 
 369   0.0000       0.872397        23.7391 
 370   0.0000       0.874317        23.7914 
 371   0.0000       0.878237        23.8981 
 372   0.0000       0.881816        23.9954 
 373   0.0000       0.884356        24.0645 
 374   0.0000       0.889236        24.1973 
 375   0.0000       0.891344        24.2547 
 376   0.0000       0.903327        24.5808 
 377   0.0000       0.904588        24.6151 
 378   0.0000       0.906645        24.6711 
 379   0.0000       0.911850        24.8127 
 380   0.0000       0.916894        24.9500 
 381   0.0000       0.924853        25.1665 
 382   0.0000       0.931105        25.3366 
 383   0.0000       0.938166        25.5288 
 384   0.0000       0.946764        25.7628 
 385   0.0000       0.948588        25.8124 
 386   0.0000       0.950569        25.8663 
 387   0.0000       0.959598        26.1120 
 388   0.0000       0.965142        26.2628 
 389   0.0000       0.977597        26.6018 
 390   0.0000       0.982751        26.7420 
 391   0.0000       0.996176        27.1073 
 392   0.0000       0.998732        27.1769 
 393   0.0000       1.011170        27.5153 
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 1129   0.0000       4.405619       119.8830 
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 1187   0.0000       4.788885       130.3122 
 1188   0.0000       4.792956       130.4230 
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 1209   0.0000       5.044466       137.2669 
 1210   0.0000       5.056544       137.5955 
 1211   0.0000       5.072773       138.0372 
 1212   0.0000       5.092018       138.5608 
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 1214   0.0000       5.103592       138.8758 
 1215   0.0000       5.138297       139.8202 
 1216   0.0000       5.139694       139.8582 
 1217   0.0000       5.143809       139.9702 
 1218   0.0000       5.145830       140.0251 
 1219   0.0000       5.150319       140.1473 
 1220   0.0000       5.158926       140.3815 
 1221   0.0000       5.197230       141.4238 
 1222   0.0000       5.199920       141.4970 
 1223   0.0000       5.216131       141.9381 
 1224   0.0000       5.220776       142.0645 
 1225   0.0000       5.226171       142.2114 
 1226   0.0000       5.233293       142.4051 
 1227   0.0000       5.242913       142.6669 
 1228   0.0000       5.251531       142.9014 
 1229   0.0000       5.255087       142.9982 
 1230   0.0000       5.265098       143.2706 
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 1233   0.0000       5.280417       143.6875 
 1234   0.0000       5.288058       143.8954 
 1235   0.0000       5.293690       144.0486 
 1236   0.0000       5.298998       144.1931 
 1237   0.0000       5.307313       144.4193 
 1238   0.0000       5.319874       144.7611 
 1239   0.0000       5.324387       144.8839 
 1240   0.0000       5.327673       144.9734 
 1241   0.0000       5.351813       145.6302 
 1242   0.0000       5.356253       145.7511 
 1243   0.0000       5.358628       145.8157 
 1244   0.0000       5.363523       145.9489 
 1245   0.0000       5.374851       146.2571 
 1246   0.0000       5.389934       146.6676 
 1247   0.0000       5.394792       146.7998 
 1248   0.0000       5.397057       146.8614 
 1249   0.0000       5.409638       147.2037 
 1250   0.0000       5.417937       147.4296 
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 1253   0.0000       5.451291       148.3372 
 1254   0.0000       5.455363       148.4480 
 1255   0.0000       5.458315       148.5283 
 1256   0.0000       5.472111       148.9037 
 1257   0.0000       5.481465       149.1582 
 1258   0.0000       5.493382       149.4825 
 1259   0.0000       5.518089       150.1548 
 1260   0.0000      23.235564       632.2718 
 1261   0.0000      23.330857       634.8649 
 1262   0.0000      23.344753       635.2430 
 1263   0.0000      23.379821       636.1973 
 1264   0.0000      23.399804       636.7411 
 1265   0.0000      23.413167       637.1047 
 1266   0.0000      23.511045       639.7681 
 1267   0.0000      23.555770       640.9851 
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 1282   0.0000      23.743887       646.1040 
 1283   0.0000      23.760321       646.5512 
 1284   0.0000      23.763455       646.6365 
 1285   0.0000      23.776729       646.9977 
 1286   0.0000      23.794896       647.4920 
 1287   0.0000      23.825240       648.3177 
 1288   0.0000      23.842127       648.7772 
 1289   0.0000      23.859600       649.2527 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.133716
   1 C :   -0.137363
   2 C :   -0.205490
   3 C :   -0.125838
   4 C :   -0.242708
   5 H :    0.068427
   6 H :    0.097144
   7 H :    0.076083
   8 H :    0.084764
   9 H :    0.080622
  10 H :    0.094362
  11 H :    0.091170
  12 H :    0.091487
  13 H :    0.092172
  14 H :    0.079010
  15 C :   -0.075844
  16 C :   -0.206960
  17 C :   -0.145211
  18 C :   -0.163895
  19 C :   -0.085492
  20 H :    0.008037
  21 H :    0.083337
  22 H :    0.090231
  23 H :    0.073902
  24 H :    0.077848
  25 H :    0.067353
  26 H :    0.095858
  27 H :    0.036069
  28 H :    0.072750
  29 H :    0.056999
  30 C :   -0.199744
  31 C :   -0.132127
  32 C :   -0.178140
  33 C :   -0.140176
  34 C :   -0.138310
  35 H :    0.079957
  36 H :    0.083376
  37 H :    0.073089
  38 H :    0.090302
  39 H :    0.082342
  40 H :    0.088536
  41 H :    0.072019
  42 H :    0.089852
  43 H :    0.041234
  44 H :    0.084718
  45 C :   -0.168673
  46 C :   -0.143257
  47 C :   -0.177401
  48 C :   -0.141423
  49 C :   -0.165271
  50 H :    0.081678
  51 H :    0.083822
  52 H :    0.093822
  53 H :    0.065988
  54 H :    0.067755
  55 H :    0.080913
  56 H :    0.074522
  57 H :    0.085365
  58 H :    0.081148
  59 H :    0.081212
  60 C :   -0.106736
  61 C :   -0.187630
  62 C :   -0.112963
  63 C :   -0.156410
  64 C :   -0.250600
  65 H :    0.076808
  66 H :    0.082187
  67 H :    0.082753
  68 H :    0.084988
  69 H :    0.084895
  70 H :    0.078098
  71 H :    0.071217
  72 H :    0.094673
  73 H :    0.075683
  74 H :    0.086200
  75 C :   -0.186962
  76 C :   -0.176673
  77 C :   -0.173022
  78 C :   -0.183364
  79 C :   -0.079906
  80 H :    0.091472
  81 H :    0.080015
  82 H :    0.101848
  83 H :    0.076147
  84 H :    0.083251
  85 H :    0.081134
  86 H :    0.084101
  87 H :    0.084150
  88 H :    0.054127
  89 H :    0.068282
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235516
   1 C :   -0.245466
   2 C :   -0.253433
   3 C :   -0.218692
   4 C :   -0.237454
   5 H :    0.119527
   6 H :    0.114799
   7 H :    0.123610
   8 H :    0.113977
   9 H :    0.122269
  10 H :    0.114186
  11 H :    0.115194
  12 H :    0.121545
  13 H :    0.114356
  14 H :    0.118656
  15 C :   -0.236067
  16 C :   -0.246759
  17 C :   -0.242308
  18 C :   -0.217168
  19 C :   -0.242580
  20 H :    0.117141
  21 H :    0.126656
  22 H :    0.121286
  23 H :    0.124506
  24 H :    0.118677
  25 H :    0.109617
  26 H :    0.115666
  27 H :    0.122704
  28 H :    0.120621
  29 H :    0.120533
  30 C :   -0.246684
  31 C :   -0.242292
  32 C :   -0.220686
  33 C :   -0.227837
  34 C :   -0.234412
  35 H :    0.123002
  36 H :    0.111892
  37 H :    0.128892
  38 H :    0.120111
  39 H :    0.111121
  40 H :    0.117308
  41 H :    0.112499
  42 H :    0.115585
  43 H :    0.121122
  44 H :    0.115700
  45 C :   -0.235232
  46 C :   -0.260172
  47 C :   -0.257541
  48 C :   -0.234724
  49 C :   -0.241612
  50 H :    0.127688
  51 H :    0.118790
  52 H :    0.130833
  53 H :    0.122076
  54 H :    0.125547
  55 H :    0.117942
  56 H :    0.112177
  57 H :    0.122986
  58 H :    0.121015
  59 H :    0.129405
  60 C :   -0.253881
  61 C :   -0.243351
  62 C :   -0.241656
  63 C :   -0.254287
  64 C :   -0.252856
  65 H :    0.127819
  66 H :    0.126462
  67 H :    0.127998
  68 H :    0.119670
  69 H :    0.129716
  70 H :    0.123537
  71 H :    0.128115
  72 H :    0.125985
  73 H :    0.113101
  74 H :    0.120745
  75 C :   -0.235045
  76 C :   -0.224565
  77 C :   -0.234998
  78 C :   -0.238895
  79 C :   -0.244892
  80 H :    0.115301
  81 H :    0.120351
  82 H :    0.115519
  83 H :    0.121551
  84 H :    0.111523
  85 H :    0.118442
  86 H :    0.115185
  87 H :    0.120868
  88 H :    0.126248
  89 H :    0.111709

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759331  s :     2.759331
      pz      :     1.026406  p :     3.037527
      px      :     1.003855
      py      :     1.007266
      dz2     :     0.064712  d :     0.397258
      dxz     :     0.078900
      dyz     :     0.066876
      dx2y2   :     0.101865
      dxy     :     0.084905
      f0      :     0.004611  f :     0.041398
      f+1     :     0.008303
      f-1     :     0.002730
      f+2     :     0.005615
      f-2     :     0.004760
      f+3     :     0.008035
      f-3     :     0.007344
  1 C s       :     2.761727  s :     2.761727
      pz      :     1.013890  p :     3.029996
      px      :     1.007426
      py      :     1.008680
      dz2     :     0.055880  d :     0.409943
      dxz     :     0.080247
      dyz     :     0.090178
      dx2y2   :     0.090384
      dxy     :     0.093255
      f0      :     0.003440  f :     0.043801
      f+1     :     0.003684
      f-1     :     0.009989
      f+2     :     0.004696
      f-2     :     0.005494
      f+3     :     0.006665
      f-3     :     0.009833
  2 C s       :     2.769295  s :     2.769295
      pz      :     1.015801  p :     3.036070
      px      :     1.005684
      py      :     1.014584
      dz2     :     0.109492  d :     0.405762
      dxz     :     0.059948
      dyz     :     0.039965
      dx2y2   :     0.084336
      dxy     :     0.112022
      f0      :     0.006296  f :     0.042306
      f+1     :     0.004190
      f-1     :     0.002808
      f+2     :     0.006289
      f-2     :     0.007191
      f+3     :     0.007519
      f-3     :     0.008013
  3 C s       :     2.783113  s :     2.783113
      pz      :     1.024219  p :     3.034174
      px      :     1.013991
      py      :     0.995963
      dz2     :     0.040566  d :     0.364857
      dxz     :     0.085263
      dyz     :     0.083445
      dx2y2   :     0.094639
      dxy     :     0.060944
      f0      :     0.003258  f :     0.036548
      f+1     :     0.007046
      f-1     :     0.004596
      f+2     :     0.005570
      f-2     :     0.002737
      f+3     :     0.006166
      f-3     :     0.007175
  4 C s       :     2.789528  s :     2.789528
      pz      :     1.025031  p :     3.037482
      px      :     1.009259
      py      :     1.003192
      dz2     :     0.080423  d :     0.374054
      dxz     :     0.064704
      dyz     :     0.052761
      dx2y2   :     0.081963
      dxy     :     0.094203
      f0      :     0.003981  f :     0.036390
      f+1     :     0.003254
      f-1     :     0.003321
      f+2     :     0.005779
      f-2     :     0.006669
      f+3     :     0.006847
      f-3     :     0.006538
  5 H s       :     0.813169  s :     0.813169
      pz      :     0.032509  p :     0.067303
      px      :     0.018804
      py      :     0.015991
  6 H s       :     0.821484  s :     0.821484
      pz      :     0.019409  p :     0.063717
      px      :     0.013472
      py      :     0.030836
  7 H s       :     0.816114  s :     0.816114
      pz      :     0.028008  p :     0.060276
      px      :     0.014070
      py      :     0.018198
  8 H s       :     0.822107  s :     0.822107
      pz      :     0.020634  p :     0.063916
      px      :     0.027691
      py      :     0.015591
  9 H s       :     0.820294  s :     0.820294
      pz      :     0.032321  p :     0.057437
      px      :     0.011886
      py      :     0.013231
 10 H s       :     0.822299  s :     0.822299
      pz      :     0.015408  p :     0.063515
      px      :     0.021188
      py      :     0.026919
 11 H s       :     0.819753  s :     0.819753
      pz      :     0.027023  p :     0.065053
      px      :     0.023997
      py      :     0.014032
 12 H s       :     0.817858  s :     0.817858
      pz      :     0.021155  p :     0.060597
      px      :     0.013496
      py      :     0.025946
 13 H s       :     0.823548  s :     0.823548
      pz      :     0.017258  p :     0.062096
      px      :     0.026749
      py      :     0.018090
 14 H s       :     0.825085  s :     0.825085
      pz      :     0.031842  p :     0.056259
      px      :     0.013499
      py      :     0.010919
 15 C s       :     2.758349  s :     2.758349
      pz      :     1.012987  p :     3.021531
      px      :     1.007619
      py      :     1.000925
      dz2     :     0.101557  d :     0.412565
      dxz     :     0.086599
      dyz     :     0.045729
      dx2y2   :     0.096413
      dxy     :     0.082267
      f0      :     0.003652  f :     0.043623
      f+1     :     0.008641
      f-1     :     0.005346
      f+2     :     0.005066
      f-2     :     0.008084
      f+3     :     0.005849
      f-3     :     0.006985
 16 C s       :     2.768122  s :     2.768122
      pz      :     1.006743  p :     3.010148
      px      :     0.987435
      py      :     1.015971
      dz2     :     0.082624  d :     0.424777
      dxz     :     0.098980
      dyz     :     0.089155
      dx2y2   :     0.061075
      dxy     :     0.092942
      f0      :     0.007978  f :     0.043711
      f+1     :     0.007369
      f-1     :     0.005180
      f+2     :     0.007543
      f-2     :     0.005528
      f+3     :     0.004150
      f-3     :     0.005963
 17 C s       :     2.751469  s :     2.751469
      pz      :     1.026855  p :     3.046555
      px      :     0.988579
      py      :     1.031121
      dz2     :     0.085232  d :     0.401150
      dxz     :     0.103901
      dyz     :     0.050086
      dx2y2   :     0.102473
      dxy     :     0.059458
      f0      :     0.005768  f :     0.043133
      f+1     :     0.007245
      f-1     :     0.006147
      f+2     :     0.006225
      f-2     :     0.006565
      f+3     :     0.004359
      f-3     :     0.006824
 18 C s       :     2.777299  s :     2.777299
      pz      :     1.015331  p :     3.020785
      px      :     0.984437
      py      :     1.021018
      dz2     :     0.091291  d :     0.381607
      dxz     :     0.068288
      dyz     :     0.077069
      dx2y2   :     0.054113
      dxy     :     0.090846
      f0      :     0.005299  f :     0.037477
      f+1     :     0.005982
      f-1     :     0.006000
      f+2     :     0.006938
      f-2     :     0.003520
      f+3     :     0.006004
      f-3     :     0.003734
 19 C s       :     2.750459  s :     2.750459
      pz      :     1.007808  p :     3.032361
      px      :     1.010317
      py      :     1.014236
      dz2     :     0.085219  d :     0.415265
      dxz     :     0.103495
      dyz     :     0.071274
      dx2y2   :     0.060106
      dxy     :     0.095171
      f0      :     0.007607  f :     0.044494
      f+1     :     0.008537
      f-1     :     0.003824
      f+2     :     0.005938
      f-2     :     0.008131
      f+3     :     0.006139
      f-3     :     0.004316
 20 H s       :     0.814647  s :     0.814647
      pz      :     0.033639  p :     0.068212
      px      :     0.015911
      py      :     0.018661
 21 H s       :     0.820921  s :     0.820921
      pz      :     0.011174  p :     0.052424
      px      :     0.011267
      py      :     0.029983
 22 H s       :     0.819765  s :     0.819765
      pz      :     0.014997  p :     0.058949
      px      :     0.026805
      py      :     0.017147
 23 H s       :     0.824948  s :     0.824948
      pz      :     0.019200  p :     0.050546
      px      :     0.013358
      py      :     0.017988
 24 H s       :     0.817014  s :     0.817014
      pz      :     0.025772  p :     0.064309
      px      :     0.022599
      py      :     0.015938
 25 H s       :     0.819547  s :     0.819547
      pz      :     0.018537  p :     0.070836
      px      :     0.016249
      py      :     0.036050
 26 H s       :     0.819605  s :     0.819605
      pz      :     0.030407  p :     0.064729
      px      :     0.014413
      py      :     0.019909
 27 H s       :     0.822658  s :     0.822658
      pz      :     0.011543  p :     0.054638
      px      :     0.021115
      py      :     0.021980
 28 H s       :     0.818234  s :     0.818234
      pz      :     0.013894  p :     0.061145
      px      :     0.016978
      py      :     0.030274
 29 H s       :     0.814427  s :     0.814427
      pz      :     0.020455  p :     0.065040
      px      :     0.023889
      py      :     0.020696
 30 C s       :     2.776831  s :     2.776831
      pz      :     1.010249  p :     3.028967
      px      :     1.008107
      py      :     1.010612
      dz2     :     0.093779  d :     0.400919
      dxz     :     0.048166
      dyz     :     0.090357
      dx2y2   :     0.099391
      dxy     :     0.069226
      f0      :     0.005350  f :     0.039967
      f+1     :     0.004073
      f-1     :     0.006601
      f+2     :     0.005598
      f-2     :     0.006135
      f+3     :     0.006357
      f-3     :     0.005853
 31 C s       :     2.781530  s :     2.781530
      pz      :     1.009035  p :     3.024796
      px      :     1.017807
      py      :     0.997954
      dz2     :     0.061825  d :     0.396731
      dxz     :     0.087229
      dyz     :     0.098181
      dx2y2   :     0.051441
      dxy     :     0.098055
      f0      :     0.007269  f :     0.039235
      f+1     :     0.004312
      f-1     :     0.005186
      f+2     :     0.006063
      f-2     :     0.005816
      f+3     :     0.005455
      f-3     :     0.005133
 32 C s       :     2.773116  s :     2.773116
      pz      :     1.011941  p :     3.034834
      px      :     1.024210
      py      :     0.998683
      dz2     :     0.106473  d :     0.374433
      dxz     :     0.029763
      dyz     :     0.067524
      dx2y2   :     0.093853
      dxy     :     0.076819
      f0      :     0.004165  f :     0.038304
      f+1     :     0.004090
      f-1     :     0.005336
      f+2     :     0.006817
      f-2     :     0.006513
      f+3     :     0.006169
      f-3     :     0.005213
 33 C s       :     2.769539  s :     2.769539
      pz      :     1.007037  p :     3.029220
      px      :     1.027911
      py      :     0.994272
      dz2     :     0.085813  d :     0.390849
      dxz     :     0.066623
      dyz     :     0.094753
      dx2y2   :     0.047188
      dxy     :     0.096471
      f0      :     0.006227  f :     0.038229
      f+1     :     0.004598
      f-1     :     0.007989
      f+2     :     0.004030
      f-2     :     0.005648
      f+3     :     0.003470
      f-3     :     0.006266
 34 C s       :     2.773872  s :     2.773872
      pz      :     1.007623  p :     3.034254
      px      :     1.020203
      py      :     1.006428
      dz2     :     0.083678  d :     0.387249
      dxz     :     0.097894
      dyz     :     0.064038
      dx2y2   :     0.056031
      dxy     :     0.085608
      f0      :     0.007166  f :     0.039037
      f+1     :     0.005046
      f-1     :     0.006353
      f+2     :     0.006004
      f-2     :     0.004030
      f+3     :     0.004180
      f-3     :     0.006259
 35 H s       :     0.823344  s :     0.823344
      pz      :     0.012943  p :     0.053654
      px      :     0.029470
      py      :     0.011242
 36 H s       :     0.826506  s :     0.826506
      pz      :     0.032190  p :     0.061602
      px      :     0.013047
      py      :     0.016365
 37 H s       :     0.814276  s :     0.814276
      pz      :     0.017671  p :     0.056833
      px      :     0.018189
      py      :     0.020973
 38 H s       :     0.824202  s :     0.824202
      pz      :     0.017284  p :     0.055688
      px      :     0.020417
      py      :     0.017986
 39 H s       :     0.823261  s :     0.823261
      pz      :     0.015160  p :     0.065618
      px      :     0.034545
      py      :     0.015913
 40 H s       :     0.821500  s :     0.821500
      pz      :     0.033942  p :     0.061192
      px      :     0.013752
      py      :     0.013497
 41 H s       :     0.822349  s :     0.822349
      pz      :     0.014934  p :     0.065152
      px      :     0.030430
      py      :     0.019788
 42 H s       :     0.821410  s :     0.821410
      pz      :     0.020538  p :     0.063005
      px      :     0.021412
      py      :     0.021055
 43 H s       :     0.818570  s :     0.818570
      pz      :     0.025338  p :     0.060309
      px      :     0.022154
      py      :     0.012817
 44 H s       :     0.822258  s :     0.822258
      pz      :     0.013873  p :     0.062042
      px      :     0.024015
      py      :     0.024153
 45 C s       :     2.788968  s :     2.788968
      pz      :     1.016503  p :     3.020186
      px      :     1.006679
      py      :     0.997005
      dz2     :     0.077528  d :     0.386749
      dxz     :     0.062061
      dyz     :     0.086760
      dx2y2   :     0.077119
      dxy     :     0.083282
      f0      :     0.005084  f :     0.039328
      f+1     :     0.005599
      f-1     :     0.006214
      f+2     :     0.006551
      f-2     :     0.004865
      f+3     :     0.005619
      f-3     :     0.005396
 46 C s       :     2.771224  s :     2.771224
      pz      :     1.010329  p :     3.028485
      px      :     1.023066
      py      :     0.995091
      dz2     :     0.090992  d :     0.416336
      dxz     :     0.046604
      dyz     :     0.107643
      dx2y2   :     0.108692
      dxy     :     0.062406
      f0      :     0.006341  f :     0.044127
      f+1     :     0.005551
      f-1     :     0.007048
      f+2     :     0.007875
      f-2     :     0.004926
      f+3     :     0.007597
      f-3     :     0.004789
 47 C s       :     2.769398  s :     2.769398
      pz      :     1.020091  p :     3.021015
      px      :     1.012660
      py      :     0.988264
      dz2     :     0.083874  d :     0.423611
      dxz     :     0.076729
      dyz     :     0.109069
      dx2y2   :     0.065516
      dxy     :     0.088423
      f0      :     0.009591  f :     0.043517
      f+1     :     0.003722
      f-1     :     0.006335
      f+2     :     0.007318
      f-2     :     0.006569
      f+3     :     0.004662
      f-3     :     0.005320
 48 C s       :     2.773331  s :     2.773331
      pz      :     1.001246  p :     3.029916
      px      :     1.025708
      py      :     1.002962
      dz2     :     0.087337  d :     0.390717
      dxz     :     0.053054
      dyz     :     0.088172
      dx2y2   :     0.101038
      dxy     :     0.061116
      f0      :     0.002889  f :     0.040760
      f+1     :     0.005300
      f-1     :     0.008554
      f+2     :     0.005534
      f-2     :     0.006970
      f+3     :     0.008188
      f-3     :     0.003326
 49 C s       :     2.787462  s :     2.787462
      pz      :     1.007028  p :     3.020896
      px      :     1.007308
      py      :     1.006561
      dz2     :     0.082375  d :     0.392021
      dxz     :     0.076870
      dyz     :     0.093211
      dx2y2   :     0.048138
      dxy     :     0.091427
      f0      :     0.007958  f :     0.041233
      f+1     :     0.003157
      f-1     :     0.007521
      f+2     :     0.006900
      f-2     :     0.006259
      f+3     :     0.003220
      f-3     :     0.006216
 50 H s       :     0.819922  s :     0.819922
      pz      :     0.010500  p :     0.052390
      px      :     0.028947
      py      :     0.012943
 51 H s       :     0.820608  s :     0.820608
      pz      :     0.025307  p :     0.060602
      px      :     0.020120
      py      :     0.015175
 52 H s       :     0.820093  s :     0.820093
      pz      :     0.022837  p :     0.049074
      px      :     0.010640
      py      :     0.015597
 53 H s       :     0.814437  s :     0.814437
      pz      :     0.015774  p :     0.063487
      px      :     0.032893
      py      :     0.014820
 54 H s       :     0.820150  s :     0.820150
      pz      :     0.014031  p :     0.054302
      px      :     0.025409
      py      :     0.014863
 55 H s       :     0.823350  s :     0.823350
      pz      :     0.016851  p :     0.058709
      px      :     0.017745
      py      :     0.024112
 56 H s       :     0.819539  s :     0.819539
      pz      :     0.015548  p :     0.068284
      px      :     0.036652
      py      :     0.016084
 57 H s       :     0.822253  s :     0.822253
      pz      :     0.027966  p :     0.054762
      px      :     0.015832
      py      :     0.010964
 58 H s       :     0.819814  s :     0.819814
      pz      :     0.013516  p :     0.059171
      px      :     0.029126
      py      :     0.016529
 59 H s       :     0.819681  s :     0.819681
      pz      :     0.016339  p :     0.050914
      px      :     0.018920
      py      :     0.015656
 60 C s       :     2.761053  s :     2.761053
      pz      :     1.007651  p :     3.024240
      px      :     1.006465
      py      :     1.010124
      dz2     :     0.100686  d :     0.423595
      dxz     :     0.049533
      dyz     :     0.087282
      dx2y2   :     0.112858
      dxy     :     0.073236
      f0      :     0.003386  f :     0.044992
      f+1     :     0.006616
      f-1     :     0.007479
      f+2     :     0.006760
      f-2     :     0.007286
      f+3     :     0.008447
      f-3     :     0.005019
 61 C s       :     2.765061  s :     2.765061
      pz      :     1.011299  p :     3.015322
      px      :     1.008724
      py      :     0.995298
      dz2     :     0.073327  d :     0.418243
      dxz     :     0.083904
      dyz     :     0.106030
      dx2y2   :     0.047325
      dxy     :     0.107657
      f0      :     0.008414  f :     0.044725
      f+1     :     0.003210
      f-1     :     0.007562
      f+2     :     0.007963
      f-2     :     0.006542
      f+3     :     0.005261
      f-3     :     0.005773
 62 C s       :     2.758116  s :     2.758116
      pz      :     0.997665  p :     3.020761
      px      :     1.012694
      py      :     1.010402
      dz2     :     0.097446  d :     0.418130
      dxz     :     0.053860
      dyz     :     0.089411
      dx2y2   :     0.087214
      dxy     :     0.090199
      f0      :     0.004715  f :     0.044648
      f+1     :     0.006582
      f-1     :     0.006386
      f+2     :     0.009062
      f-2     :     0.004795
      f+3     :     0.006340
      f-3     :     0.006768
 63 C s       :     2.766285  s :     2.766285
      pz      :     1.004774  p :     3.019027
      px      :     1.005842
      py      :     1.008410
      dz2     :     0.079222  d :     0.423881
      dxz     :     0.058745
      dyz     :     0.105847
      dx2y2   :     0.079735
      dxy     :     0.100333
      f0      :     0.004323  f :     0.045095
      f+1     :     0.005931
      f-1     :     0.008241
      f+2     :     0.007012
      f-2     :     0.006438
      f+3     :     0.006714
      f-3     :     0.006436
 64 C s       :     2.762118  s :     2.762118
      pz      :     1.016656  p :     3.036681
      px      :     1.020557
      py      :     0.999468
      dz2     :     0.062226  d :     0.411264
      dxz     :     0.071071
      dyz     :     0.104554
      dx2y2   :     0.083794
      dxy     :     0.089620
      f0      :     0.006801  f :     0.042793
      f+1     :     0.004282
      f-1     :     0.006254
      f+2     :     0.005381
      f-2     :     0.006696
      f+3     :     0.005631
      f-3     :     0.007748
 65 H s       :     0.815134  s :     0.815134
      pz      :     0.029211  p :     0.057046
      px      :     0.015645
      py      :     0.012190
 66 H s       :     0.815371  s :     0.815371
      pz      :     0.012063  p :     0.058168
      px      :     0.033503
      py      :     0.012602
 67 H s       :     0.822401  s :     0.822401
      pz      :     0.012567  p :     0.049601
      px      :     0.019823
      py      :     0.017212
 68 H s       :     0.818415  s :     0.818415
      pz      :     0.020878  p :     0.061915
      px      :     0.021005
      py      :     0.020032
 69 H s       :     0.813537  s :     0.813537
      pz      :     0.029082  p :     0.056746
      px      :     0.015894
      py      :     0.011771
 70 H s       :     0.814355  s :     0.814355
      pz      :     0.013794  p :     0.062108
      px      :     0.031552
      py      :     0.016762
 71 H s       :     0.814908  s :     0.814908
      pz      :     0.025734  p :     0.056976
      px      :     0.015428
      py      :     0.015814
 72 H s       :     0.820888  s :     0.820888
      pz      :     0.012535  p :     0.053127
      px      :     0.024737
      py      :     0.015855
 73 H s       :     0.823155  s :     0.823155
      pz      :     0.017784  p :     0.063743
      px      :     0.028440
      py      :     0.017519
 74 H s       :     0.819962  s :     0.819962
      pz      :     0.020433  p :     0.059293
      px      :     0.015813
      py      :     0.023047
 75 C s       :     2.775117  s :     2.775117
      pz      :     1.027290  p :     3.027625
      px      :     0.999792
      py      :     1.000543
      dz2     :     0.040076  d :     0.393077
      dxz     :     0.072663
      dyz     :     0.099684
      dx2y2   :     0.084563
      dxy     :     0.096091
      f0      :     0.002612  f :     0.039226
      f+1     :     0.007021
      f-1     :     0.004736
      f+2     :     0.003977
      f-2     :     0.005297
      f+3     :     0.008889
      f-3     :     0.006693
 76 C s       :     2.800138  s :     2.800138
      pz      :     1.027823  p :     3.029761
      px      :     1.002449
      py      :     0.999489
      dz2     :     0.052740  d :     0.359146
      dxz     :     0.078561
      dyz     :     0.057740
      dx2y2   :     0.091894
      dxy     :     0.078211
      f0      :     0.004432  f :     0.035520
      f+1     :     0.002338
      f-1     :     0.004746
      f+2     :     0.004542
      f-2     :     0.004147
      f+3     :     0.008719
      f-3     :     0.006596
 77 C s       :     2.783995  s :     2.783995
      pz      :     1.024164  p :     3.025370
      px      :     1.008442
      py      :     0.992764
      dz2     :     0.099019  d :     0.388611
      dxz     :     0.055289
      dyz     :     0.047879
      dx2y2   :     0.071629
      dxy     :     0.114796
      f0      :     0.004576  f :     0.037022
      f+1     :     0.005165
      f-1     :     0.003307
      f+2     :     0.005605
      f-2     :     0.005448
      f+3     :     0.005610
      f-3     :     0.007310
 78 C s       :     2.768959  s :     2.768959
      pz      :     1.025297  p :     3.032093
      px      :     1.002469
      py      :     1.004327
      dz2     :     0.056038  d :     0.396975
      dxz     :     0.066091
      dyz     :     0.094793
      dx2y2   :     0.081043
      dxy     :     0.099010
      f0      :     0.003744  f :     0.040868
      f+1     :     0.005460
      f-1     :     0.005776
      f+2     :     0.004827
      f-2     :     0.005325
      f+3     :     0.006028
      f-3     :     0.009708
 79 C s       :     2.761265  s :     2.761265
      pz      :     1.010542  p :     3.034874
      px      :     1.011398
      py      :     1.012934
      dz2     :     0.092139  d :     0.406185
      dxz     :     0.041794
      dyz     :     0.071199
      dx2y2   :     0.110409
      dxy     :     0.090644
      f0      :     0.006250  f :     0.042568
      f+1     :     0.001874
      f-1     :     0.004321
      f+2     :     0.007314
      f-2     :     0.006913
      f+3     :     0.008507
      f-3     :     0.007389
 80 H s       :     0.822337  s :     0.822337
      pz      :     0.025572  p :     0.062362
      px      :     0.015943
      py      :     0.020848
 81 H s       :     0.819723  s :     0.819723
      pz      :     0.023573  p :     0.059927
      px      :     0.015322
      py      :     0.021032
 82 H s       :     0.827289  s :     0.827289
      pz      :     0.018593  p :     0.057193
      px      :     0.027516
      py      :     0.011084
 83 H s       :     0.821018  s :     0.821018
      pz      :     0.030954  p :     0.057431
      px      :     0.012173
      py      :     0.014305
 84 H s       :     0.827121  s :     0.827121
      pz      :     0.014522  p :     0.061356
      px      :     0.023376
      py      :     0.023458
 85 H s       :     0.821698  s :     0.821698
      pz      :     0.032495  p :     0.059860
      px      :     0.013865
      py      :     0.013500
 86 H s       :     0.821039  s :     0.821039
      pz      :     0.027580  p :     0.063776
      px      :     0.016370
      py      :     0.019826
 87 H s       :     0.822636  s :     0.822636
      pz      :     0.016843  p :     0.056496
      px      :     0.022476
      py      :     0.017177
 88 H s       :     0.816908  s :     0.816908
      pz      :     0.032570  p :     0.056843
      px      :     0.012000
      py      :     0.012273
 89 H s       :     0.822694  s :     0.822694
      pz      :     0.018231  p :     0.065597
      px      :     0.032386
      py      :     0.014980


                      *****************************
                      * 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      6.1337     6.0000    -0.1337     3.8971     3.8971     0.0000
  1 C      6.1374     6.0000    -0.1374     3.8593     3.8593    -0.0000
  2 C      6.2055     6.0000    -0.2055     3.8754     3.8754    -0.0000
  3 C      6.1258     6.0000    -0.1258     3.8919     3.8919    -0.0000
  4 C      6.2427     6.0000    -0.2427     3.8591     3.8591     0.0000
  5 H      0.9316     1.0000     0.0684     0.9828     0.9828     0.0000
  6 H      0.9029     1.0000     0.0971     0.9739     0.9739     0.0000
  7 H      0.9239     1.0000     0.0761     0.9762     0.9762     0.0000
  8 H      0.9152     1.0000     0.0848     0.9750     0.9750    -0.0000
  9 H      0.9194     1.0000     0.0806     0.9693     0.9693    -0.0000
 10 H      0.9056     1.0000     0.0944     0.9750     0.9750     0.0000
 11 H      0.9088     1.0000     0.0912     0.9799     0.9799     0.0000
 12 H      0.9085     1.0000     0.0915     0.9769     0.9769     0.0000
 13 H      0.9078     1.0000     0.0922     0.9732     0.9732     0.0000
 14 H      0.9210     1.0000     0.0790     0.9693     0.9693    -0.0000
 15 C      6.0758     6.0000    -0.0758     3.9095     3.9095     0.0000
 16 C      6.2070     6.0000    -0.2070     3.8968     3.8968    -0.0000
 17 C      6.1452     6.0000    -0.1452     3.8611     3.8611    -0.0000
 18 C      6.1639     6.0000    -0.1639     3.9488     3.9488    -0.0000
 19 C      6.0855     6.0000    -0.0855     3.9036     3.9036     0.0000
 20 H      0.9920     1.0000     0.0080     1.0163     1.0163     0.0000
 21 H      0.9167     1.0000     0.0833     0.9745     0.9745     0.0000
 22 H      0.9098     1.0000     0.0902     0.9719     0.9719     0.0000
 23 H      0.9261     1.0000     0.0739     0.9687     0.9687     0.0000
 24 H      0.9222     1.0000     0.0778     0.9824     0.9824    -0.0000
 25 H      0.9326     1.0000     0.0674     0.9895     0.9895    -0.0000
 26 H      0.9041     1.0000     0.0959     0.9747     0.9747     0.0000
 27 H      0.9639     1.0000     0.0361     0.9917     0.9917    -0.0000
 28 H      0.9272     1.0000     0.0728     0.9871     0.9871     0.0000
 29 H      0.9430     1.0000     0.0570     0.9876     0.9876     0.0000
 30 C      6.1997     6.0000    -0.1997     3.8927     3.8927    -0.0000
 31 C      6.1321     6.0000    -0.1321     3.8692     3.8692     0.0000
 32 C      6.1781     6.0000    -0.1781     3.9514     3.9514    -0.0000
 33 C      6.1402     6.0000    -0.1402     3.9148     3.9148    -0.0000
 34 C      6.1383     6.0000    -0.1383     3.8769     3.8769    -0.0000
 35 H      0.9200     1.0000     0.0800     0.9723     0.9723     0.0000
 36 H      0.9166     1.0000     0.0834     0.9623     0.9623    -0.0000
 37 H      0.9269     1.0000     0.0731     0.9813     0.9813     0.0000
 38 H      0.9097     1.0000     0.0903     0.9727     0.9727    -0.0000
 39 H      0.9177     1.0000     0.0823     0.9746     0.9746    -0.0000
 40 H      0.9115     1.0000     0.0885     0.9784     0.9784     0.0000
 41 H      0.9280     1.0000     0.0720     0.9795     0.9795    -0.0000
 42 H      0.9101     1.0000     0.0899     0.9740     0.9740    -0.0000
 43 H      0.9588     1.0000     0.0412     0.9925     0.9925    -0.0000
 44 H      0.9153     1.0000     0.0847     0.9756     0.9756    -0.0000
 45 C      6.1687     6.0000    -0.1687     3.9052     3.9052    -0.0000
 46 C      6.1433     6.0000    -0.1433     3.8686     3.8686     0.0000
 47 C      6.1774     6.0000    -0.1774     3.8922     3.8922     0.0000
 48 C      6.1414     6.0000    -0.1414     3.8918     3.8918     0.0000
 49 C      6.1653     6.0000    -0.1653     3.8838     3.8838     0.0000
 50 H      0.9183     1.0000     0.0817     0.9750     0.9750     0.0000
 51 H      0.9162     1.0000     0.0838     0.9798     0.9798     0.0000
 52 H      0.9062     1.0000     0.0938     0.9739     0.9739     0.0000
 53 H      0.9340     1.0000     0.0660     0.9785     0.9785    -0.0000
 54 H      0.9322     1.0000     0.0678     0.9735     0.9735    -0.0000
 55 H      0.9191     1.0000     0.0809     0.9772     0.9772    -0.0000
 56 H      0.9255     1.0000     0.0745     0.9840     0.9840     0.0000
 57 H      0.9146     1.0000     0.0854     0.9746     0.9746     0.0000
 58 H      0.9189     1.0000     0.0811     0.9787     0.9787    -0.0000
 59 H      0.9188     1.0000     0.0812     0.9755     0.9755     0.0000
 60 C      6.1067     6.0000    -0.1067     3.8184     3.8184    -0.0000
 61 C      6.1876     6.0000    -0.1876     3.9544     3.9544     0.0000
 62 C      6.1130     6.0000    -0.1130     3.9056     3.9056     0.0000
 63 C      6.1564     6.0000    -0.1564     3.8796     3.8796    -0.0000
 64 C      6.2506     6.0000    -0.2506     3.8630     3.8630    -0.0000
 65 H      0.9232     1.0000     0.0768     0.9743     0.9743     0.0000
 66 H      0.9178     1.0000     0.0822     0.9762     0.9762     0.0000
 67 H      0.9172     1.0000     0.0828     0.9740     0.9740     0.0000
 68 H      0.9150     1.0000     0.0850     0.9756     0.9756     0.0000
 69 H      0.9151     1.0000     0.0849     0.9762     0.9762     0.0000
 70 H      0.9219     1.0000     0.0781     0.9848     0.9848    -0.0000
 71 H      0.9288     1.0000     0.0712     0.9760     0.9760    -0.0000
 72 H      0.9053     1.0000     0.0947     0.9702     0.9702    -0.0000
 73 H      0.9243     1.0000     0.0757     0.9687     0.9687    -0.0000
 74 H      0.9138     1.0000     0.0862     0.9730     0.9730    -0.0000
 75 C      6.1870     6.0000    -0.1870     3.9094     3.9094     0.0000
 76 C      6.1767     6.0000    -0.1767     3.8878     3.8878     0.0000
 77 C      6.1730     6.0000    -0.1730     3.8851     3.8851     0.0000
 78 C      6.1834     6.0000    -0.1834     3.9337     3.9337    -0.0000
 79 C      6.0799     6.0000    -0.0799     3.8409     3.8409    -0.0000
 80 H      0.9085     1.0000     0.0915     0.9716     0.9716     0.0000
 81 H      0.9200     1.0000     0.0800     0.9744     0.9744    -0.0000
 82 H      0.8982     1.0000     0.1018     0.9700     0.9700    -0.0000
 83 H      0.9239     1.0000     0.0761     0.9787     0.9787     0.0000
 84 H      0.9167     1.0000     0.0833     0.9781     0.9781     0.0000
 85 H      0.9189     1.0000     0.0811     0.9733     0.9733    -0.0000
 86 H      0.9159     1.0000     0.0841     0.9724     0.9724    -0.0000
 87 H      0.9158     1.0000     0.0842     0.9771     0.9771    -0.0000
 88 H      0.9459     1.0000     0.0541     0.9902     0.9902    -0.0000
 89 H      0.9317     1.0000     0.0683     0.9821     0.9821    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9774 B(  0-C ,  4-C ) :   0.9515 B(  0-C ,  5-H ) :   0.9982 
B(  0-C ,  6-H ) :   0.9881 B(  1-C ,  2-C ) :   0.9425 B(  1-C ,  7-H ) :   0.9940 
B(  1-C ,  8-H ) :   0.9945 B(  2-C ,  3-C ) :   0.9763 B(  2-C ,  9-H ) :   0.9943 
B(  2-C , 10-H ) :   0.9952 B(  3-C ,  4-C ) :   0.9631 B(  3-C , 11-H ) :   0.9906 
B(  3-C , 12-H ) :   0.9939 B(  4-C , 13-H ) :   0.9907 B(  4-C , 14-H ) :   0.9856 
B( 15-C , 16-C ) :   0.9728 B( 15-C , 19-C ) :   0.9717 B( 15-C , 20-H ) :   1.0171 
B( 15-C , 21-H ) :   0.9839 B( 16-C , 17-C ) :   0.9452 B( 16-C , 22-H ) :   0.9980 
B( 16-C , 23-H ) :   1.0053 B( 17-C , 18-C ) :   0.9735 B( 17-C , 24-H ) :   1.0001 
B( 17-C , 25-H ) :   1.0007 B( 18-C , 19-C ) :   0.9678 B( 18-C , 26-H ) :   0.9961 
B( 18-C , 27-H ) :   1.0036 B( 19-C , 28-H ) :   0.9916 B( 19-C , 29-H ) :   1.0081 
B( 30-C , 31-C ) :   0.9570 B( 30-C , 34-C ) :   0.9716 B( 30-C , 35-H ) :   0.9891 
B( 30-C , 36-H ) :   0.9942 B( 31-C , 32-C ) :   0.9797 B( 31-C , 37-H ) :   0.9982 
B( 31-C , 38-H ) :   0.9915 B( 32-C , 33-C ) :   0.9946 B( 32-C , 39-H ) :   0.9937 
B( 32-C , 40-H ) :   0.9919 B( 33-C , 34-C ) :   0.9670 B( 33-C , 41-H ) :   0.9980 
B( 33-C , 42-H ) :   0.9877 B( 34-C , 43-H ) :   0.9944 B( 34-C , 44-H ) :   0.9934 
B( 45-C , 46-C ) :   0.9690 B( 45-C , 49-C ) :   0.9734 B( 45-C , 50-H ) :   0.9925 
B( 45-C , 51-H ) :   0.9888 B( 46-C , 47-C ) :   0.9597 B( 46-C , 52-H ) :   0.9784 
B( 46-C , 53-H ) :   0.9990 B( 47-C , 48-C ) :   0.9720 B( 47-C , 54-H ) :   0.9943 
B( 47-C , 55-H ) :   0.9914 B( 48-C , 49-C ) :   0.9670 B( 48-C , 56-H ) :   0.9986 
B( 48-C , 57-H ) :   0.9840 B( 49-C , 58-H ) :   0.9918 B( 49-C , 59-H ) :   0.9864 
B( 60-C , 61-C ) :   0.9655 B( 60-C , 64-C ) :   0.9327 B( 60-C , 65-H ) :   0.9974 
B( 60-C , 66-H ) :   0.9948 B( 61-C , 62-C ) :   0.9945 B( 61-C , 67-H ) :   0.9903 
B( 61-C , 68-H ) :   1.0031 B( 62-C , 63-C ) :   0.9742 B( 62-C , 69-H ) :   0.9916 
B( 62-C , 70-H ) :   0.9987 B( 63-C , 64-C ) :   0.9618 B( 63-C , 71-H ) :   1.0044 
B( 63-C , 72-H ) :   0.9847 B( 64-C , 73-H ) :   0.9993 B( 64-C , 74-H ) :   0.9964 
B( 75-C , 76-C ) :   0.9782 B( 75-C , 79-C ) :   0.9592 B( 75-C , 80-H ) :   0.9904 
B( 75-C , 81-H ) :   0.9963 B( 76-C , 77-C ) :   0.9672 B( 76-C , 82-H ) :   0.9786 
B( 76-C , 83-H ) :   0.9945 B( 77-C , 78-C ) :   0.9790 B( 77-C , 84-H ) :   0.9941 
B( 77-C , 85-H ) :   0.9968 B( 78-C , 79-C ) :   0.9623 B( 78-C , 86-H ) :   0.9951 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9948 B( 79-C , 89-H ) :   0.9912 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.154 sec
Sum of individual times     ....     241.167 sec  ( 98.4%)

Fock matrix formation       ....     226.794 sec  ( 92.5%)
  Split-RI-J                ....      21.505 sec  (  9.5% of F)
  Chain of spheres X        ....     204.395 sec  ( 90.1% of F)
Diagonalization             ....       2.157 sec  (  0.9%)
Density matrix formation    ....       0.313 sec  (  0.1%)
Population analysis         ....       0.732 sec  (  0.3%)
Initial guess               ....       2.055 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.664 sec  (  0.7%)
SOSCF solution              ....       1.982 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 297.0 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.827 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 (    1.988 sec)
  Aux angular momentum 1               ... done (    2.931 sec)
  Aux angular momentum 2               ... done (    3.036 sec)
  Aux angular momentum 3               ... done (    1.965 sec)
  Aux angular momentum 4               ... done (    0.814 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.139 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.801 sec

IA-Transformation
Memory available                       ... 4224 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     6.635 sec

  Phase 2 completed in     8.112 sec
RI-Integral transformation completed in    19.260 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 =  1263.252 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067404746 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                  ...    24063
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4103.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6294e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4664e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.6773e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.4681e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.0973e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   9.1697e-05 (   9.7 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402967
Total number of batches                      ...     6344
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4477
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 :   -0.140303
   1 C :   -0.145888
   2 C :   -0.213725
   3 C :   -0.133644
   4 C :   -0.250715
   5 H :    0.072147
   6 H :    0.101010
   7 H :    0.080477
   8 H :    0.088566
   9 H :    0.084806
  10 H :    0.098284
  11 H :    0.095192
  12 H :    0.095255
  13 H :    0.096183
  14 H :    0.082504
  15 C :   -0.083443
  16 C :   -0.215781
  17 C :   -0.150778
  18 C :   -0.172432
  19 C :   -0.092894
  20 H :    0.011243
  21 H :    0.087381
  22 H :    0.094162
  23 H :    0.077861
  24 H :    0.081822
  25 H :    0.070700
  26 H :    0.099848
  27 H :    0.039870
  28 H :    0.076948
  29 H :    0.060376
  30 C :   -0.208149
  31 C :   -0.140711
  32 C :   -0.185054
  33 C :   -0.148311
  34 C :   -0.145013
  35 H :    0.084330
  36 H :    0.087283
  37 H :    0.076680
  38 H :    0.094519
  39 H :    0.086133
  40 H :    0.092283
  41 H :    0.075916
  42 H :    0.093667
  43 H :    0.044339
  44 H :    0.088980
  45 C :   -0.176281
  46 C :   -0.150736
  47 C :   -0.185133
  48 C :   -0.149041
  49 C :   -0.173074
  50 H :    0.085586
  51 H :    0.087533
  52 H :    0.097584
  53 H :    0.069833
  54 H :    0.071626
  55 H :    0.084652
  56 H :    0.078495
  57 H :    0.089065
  58 H :    0.085050
  59 H :    0.085002
  60 C :   -0.115080
  61 C :   -0.196374
  62 C :   -0.119913
  63 C :   -0.164678
  64 C :   -0.257647
  65 H :    0.080856
  66 H :    0.086299
  67 H :    0.086544
  68 H :    0.088913
  69 H :    0.088797
  70 H :    0.081858
  71 H :    0.075141
  72 H :    0.098429
  73 H :    0.079729
  74 H :    0.090431
  75 C :   -0.194230
  76 C :   -0.184172
  77 C :   -0.180326
  78 C :   -0.191895
  79 C :   -0.087156
  80 H :    0.095237
  81 H :    0.083764
  82 H :    0.105425
  83 H :    0.079990
  84 H :    0.087060
  85 H :    0.084843
  86 H :    0.088086
  87 H :    0.087981
  88 H :    0.058433
  89 H :    0.071571
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238321
   1 C :   -0.248615
   2 C :   -0.256891
   3 C :   -0.222257
   4 C :   -0.241589
   5 H :    0.121056
   6 H :    0.116582
   7 H :    0.125206
   8 H :    0.115595
   9 H :    0.123889
  10 H :    0.115922
  11 H :    0.117037
  12 H :    0.123291
  13 H :    0.116163
  14 H :    0.120346
  15 C :   -0.239166
  16 C :   -0.250344
  17 C :   -0.245187
  18 C :   -0.221162
  19 C :   -0.245263
  20 H :    0.118656
  21 H :    0.128358
  22 H :    0.122950
  23 H :    0.126097
  24 H :    0.120330
  25 H :    0.111226
  26 H :    0.117452
  27 H :    0.124372
  28 H :    0.122278
  29 H :    0.122046
  30 C :   -0.250271
  31 C :   -0.245870
  32 C :   -0.224139
  33 C :   -0.231254
  34 C :   -0.237849
  35 H :    0.124778
  36 H :    0.113624
  37 H :    0.130490
  38 H :    0.121932
  39 H :    0.112864
  40 H :    0.119095
  41 H :    0.114194
  42 H :    0.117351
  43 H :    0.122828
  44 H :    0.117515
  45 C :   -0.238965
  46 C :   -0.263266
  47 C :   -0.260756
  48 C :   -0.238025
  49 C :   -0.245290
  50 H :    0.129432
  51 H :    0.120557
  52 H :    0.132640
  53 H :    0.123581
  54 H :    0.127106
  55 H :    0.119624
  56 H :    0.113871
  57 H :    0.124731
  58 H :    0.122783
  59 H :    0.131148
  60 C :   -0.256988
  61 C :   -0.246780
  62 C :   -0.244620
  63 C :   -0.257652
  64 C :   -0.256308
  65 H :    0.129456
  66 H :    0.128140
  67 H :    0.129692
  68 H :    0.121310
  69 H :    0.131334
  70 H :    0.125169
  71 H :    0.129633
  72 H :    0.127720
  73 H :    0.114696
  74 H :    0.122458
  75 C :   -0.238414
  76 C :   -0.228734
  77 C :   -0.238586
  78 C :   -0.242181
  79 C :   -0.247849
  80 H :    0.117078
  81 H :    0.122032
  82 H :    0.117476
  83 H :    0.123343
  84 H :    0.113351
  85 H :    0.120134
  86 H :    0.116870
  87 H :    0.122573
  88 H :    0.127835
  89 H :    0.113298

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757574  s :     2.757574
      pz      :     1.018143  p :     3.010633
      px      :     0.993902
      py      :     0.998587
      dz2     :     0.070243  d :     0.422884
      dxz     :     0.083902
      dyz     :     0.072317
      dx2y2   :     0.106196
      dxy     :     0.090227
      f0      :     0.005447  f :     0.047231
      f+1     :     0.009075
      f-1     :     0.003477
      f+2     :     0.006399
      f-2     :     0.005682
      f+3     :     0.008810
      f-3     :     0.008341
  1 C s       :     2.759982  s :     2.759982
      pz      :     1.005946  p :     3.003526
      px      :     0.998627
      py      :     0.998953
      dz2     :     0.061394  d :     0.435442
      dxz     :     0.085460
      dyz     :     0.095125
      dx2y2   :     0.094837
      dxy     :     0.098627
      f0      :     0.004255  f :     0.049664
      f+1     :     0.004429
      f-1     :     0.010732
      f+2     :     0.005505
      f-2     :     0.006540
      f+3     :     0.007615
      f-3     :     0.010588
  2 C s       :     2.767555  s :     2.767555
      pz      :     1.008105  p :     3.009644
      px      :     0.995853
      py      :     1.005685
      dz2     :     0.114403  d :     0.431541
      dxz     :     0.065478
      dyz     :     0.045588
      dx2y2   :     0.089371
      dxy     :     0.116701
      f0      :     0.007272  f :     0.048151
      f+1     :     0.004978
      f-1     :     0.003568
      f+2     :     0.007030
      f-2     :     0.007896
      f+3     :     0.008612
      f-3     :     0.008795
  3 C s       :     2.781445  s :     2.781445
      pz      :     1.015817  p :     3.007676
      px      :     1.004875
      py      :     0.986984
      dz2     :     0.046060  d :     0.390920
      dxz     :     0.090468
      dyz     :     0.088683
      dx2y2   :     0.099991
      dxy     :     0.065718
      f0      :     0.004002  f :     0.042215
      f+1     :     0.007774
      f-1     :     0.005305
      f+2     :     0.006817
      f-2     :     0.003464
      f+3     :     0.006932
      f-3     :     0.007921
  4 C s       :     2.787889  s :     2.787889
      pz      :     1.017089  p :     3.011164
      px      :     1.000335
      py      :     0.993740
      dz2     :     0.085647  d :     0.400452
      dxz     :     0.070084
      dyz     :     0.058456
      dx2y2   :     0.087094
      dxy     :     0.099171
      f0      :     0.004840  f :     0.042084
      f+1     :     0.004121
      f-1     :     0.004042
      f+2     :     0.006539
      f-2     :     0.007352
      f+3     :     0.007599
      f-3     :     0.007592
  5 H s       :     0.805861  s :     0.805861
      pz      :     0.035212  p :     0.073084
      px      :     0.020432
      py      :     0.017440
  6 H s       :     0.814196  s :     0.814196
      pz      :     0.021016  p :     0.069222
      px      :     0.014838
      py      :     0.033368
  7 H s       :     0.808779  s :     0.808779
      pz      :     0.030491  p :     0.066015
      px      :     0.015580
      py      :     0.019945
  8 H s       :     0.814746  s :     0.814746
      pz      :     0.022468  p :     0.069659
      px      :     0.030087
      py      :     0.017104
  9 H s       :     0.812925  s :     0.812925
      pz      :     0.035306  p :     0.063186
      px      :     0.013281
      py      :     0.014600
 10 H s       :     0.814903  s :     0.814903
      pz      :     0.016809  p :     0.069175
      px      :     0.023089
      py      :     0.029278
 11 H s       :     0.812386  s :     0.812386
      pz      :     0.029138  p :     0.070577
      px      :     0.026050
      py      :     0.015389
 12 H s       :     0.810493  s :     0.810493
      pz      :     0.023117  p :     0.066216
      px      :     0.014855
      py      :     0.028244
 13 H s       :     0.816098  s :     0.816098
      pz      :     0.018677  p :     0.067739
      px      :     0.029197
      py      :     0.019866
 14 H s       :     0.817690  s :     0.817690
      pz      :     0.034570  p :     0.061964
      px      :     0.015060
      py      :     0.012334
 15 C s       :     2.756618  s :     2.756618
      pz      :     1.004098  p :     2.994916
      px      :     0.997537
      py      :     0.993282
      dz2     :     0.106113  d :     0.438102
      dxz     :     0.092008
      dyz     :     0.051563
      dx2y2   :     0.101224
      dxy     :     0.087194
      f0      :     0.004544  f :     0.049530
      f+1     :     0.009449
      f-1     :     0.006116
      f+2     :     0.006003
      f-2     :     0.008885
      f+3     :     0.006682
      f-3     :     0.007851
 16 C s       :     2.766341  s :     2.766341
      pz      :     0.997830  p :     2.984425
      px      :     0.979061
      py      :     1.007534
      dz2     :     0.087373  d :     0.449980
      dxz     :     0.103908
      dyz     :     0.094362
      dx2y2   :     0.066278
      dxy     :     0.098059
      f0      :     0.008714  f :     0.049598
      f+1     :     0.008166
      f-1     :     0.006075
      f+2     :     0.008283
      f-2     :     0.006692
      f+3     :     0.004881
      f-3     :     0.006787
 17 C s       :     2.749722  s :     2.749722
      pz      :     1.017850  p :     3.019393
      px      :     0.979104
      py      :     1.022440
      dz2     :     0.090209  d :     0.427052
      dxz     :     0.108490
      dyz     :     0.055981
      dx2y2   :     0.107388
      dxy     :     0.064985
      f0      :     0.006521  f :     0.049020
      f+1     :     0.008169
      f-1     :     0.007000
      f+2     :     0.007083
      f-2     :     0.007338
      f+3     :     0.005170
      f-3     :     0.007739
 18 C s       :     2.775612  s :     2.775612
      pz      :     1.006569  p :     2.994660
      px      :     0.975494
      py      :     1.012598
      dz2     :     0.096434  d :     0.407672
      dxz     :     0.073208
      dyz     :     0.082627
      dx2y2   :     0.059642
      dxy     :     0.095761
      f0      :     0.006085  f :     0.043217
      f+1     :     0.006777
      f-1     :     0.007037
      f+2     :     0.007612
      f-2     :     0.004328
      f+3     :     0.006757
      f-3     :     0.004620
 19 C s       :     2.748724  s :     2.748724
      pz      :     0.998138  p :     3.005275
      px      :     1.001058
      py      :     1.006079
      dz2     :     0.089857  d :     0.440836
      dxz     :     0.108571
      dyz     :     0.076694
      dx2y2   :     0.065731
      dxy     :     0.099983
      f0      :     0.008372  f :     0.050427
      f+1     :     0.009339
      f-1     :     0.004731
      f+2     :     0.006902
      f-2     :     0.009040
      f+3     :     0.006961
      f-3     :     0.005082
 20 H s       :     0.807189  s :     0.807189
      pz      :     0.036456  p :     0.074154
      px      :     0.017422
      py      :     0.020277
 21 H s       :     0.813585  s :     0.813585
      pz      :     0.012571  p :     0.058057
      px      :     0.012727
      py      :     0.032760
 22 H s       :     0.812451  s :     0.812451
      pz      :     0.016470  p :     0.064599
      px      :     0.029308
      py      :     0.018821
 23 H s       :     0.817512  s :     0.817512
      pz      :     0.021362  p :     0.056391
      px      :     0.015091
      py      :     0.019937
 24 H s       :     0.809676  s :     0.809676
      pz      :     0.028057  p :     0.069994
      px      :     0.024627
      py      :     0.017310
 25 H s       :     0.812207  s :     0.812207
      pz      :     0.019948  p :     0.076567
      px      :     0.017673
      py      :     0.038946
 26 H s       :     0.812174  s :     0.812174
      pz      :     0.032974  p :     0.070373
      px      :     0.015776
      py      :     0.021624
 27 H s       :     0.815177  s :     0.815177
      pz      :     0.013018  p :     0.060450
      px      :     0.023301
      py      :     0.024131
 28 H s       :     0.810926  s :     0.810926
      pz      :     0.015317  p :     0.066796
      px      :     0.018671
      py      :     0.032808
 29 H s       :     0.807074  s :     0.807074
      pz      :     0.022348  p :     0.070880
      px      :     0.026078
      py      :     0.022454
 30 C s       :     2.775127  s :     2.775127
      pz      :     1.001769  p :     3.002505
      px      :     0.999997
      py      :     1.000738
      dz2     :     0.098811  d :     0.426828
      dxz     :     0.054080
      dyz     :     0.095150
      dx2y2   :     0.104005
      dxy     :     0.074781
      f0      :     0.006193  f :     0.045810
      f+1     :     0.004860
      f-1     :     0.007566
      f+2     :     0.006347
      f-2     :     0.006939
      f+3     :     0.007316
      f-3     :     0.006589
 31 C s       :     2.779823  s :     2.779823
      pz      :     0.999888  p :     2.998486
      px      :     1.009217
      py      :     0.989381
      dz2     :     0.066731  d :     0.422507
      dxz     :     0.092509
      dyz     :     0.103434
      dx2y2   :     0.056577
      dxy     :     0.103257
      f0      :     0.007986  f :     0.045054
      f+1     :     0.005090
      f-1     :     0.005986
      f+2     :     0.006787
      f-2     :     0.007169
      f+3     :     0.006185
      f-3     :     0.005851
 32 C s       :     2.771422  s :     2.771422
      pz      :     1.003752  p :     3.008479
      px      :     1.015998
      py      :     0.988729
      dz2     :     0.111127  d :     0.400220
      dxz     :     0.035757
      dyz     :     0.072964
      dx2y2   :     0.098601
      dxy     :     0.081772
      f0      :     0.005140  f :     0.044018
      f+1     :     0.004857
      f-1     :     0.006096
      f+2     :     0.007552
      f-2     :     0.007295
      f+3     :     0.006998
      f-3     :     0.006082
 33 C s       :     2.767787  s :     2.767787
      pz      :     0.997633  p :     3.002991
      px      :     1.020031
      py      :     0.985327
      dz2     :     0.090877  d :     0.416469
      dxz     :     0.071949
      dyz     :     0.099363
      dx2y2   :     0.053007
      dxy     :     0.101272
      f0      :     0.007107  f :     0.044007
      f+1     :     0.005533
      f-1     :     0.008735
      f+2     :     0.004841
      f-2     :     0.006465
      f+3     :     0.004226
      f-3     :     0.007100
 34 C s       :     2.772184  s :     2.772184
      pz      :     0.998389  p :     3.007340
      px      :     1.011785
      py      :     0.997166
      dz2     :     0.089296  d :     0.413467
      dxz     :     0.102891
      dyz     :     0.068948
      dx2y2   :     0.061425
      dxy     :     0.090908
      f0      :     0.007994  f :     0.044857
      f+1     :     0.006144
      f-1     :     0.007129
      f+2     :     0.006702
      f-2     :     0.004799
      f+3     :     0.005110
      f-3     :     0.006980
 35 H s       :     0.815808  s :     0.815808
      pz      :     0.014446  p :     0.059414
      px      :     0.032326
      py      :     0.012642
 36 H s       :     0.818984  s :     0.818984
      pz      :     0.034930  p :     0.067392
      px      :     0.014465
      py      :     0.017997
 37 H s       :     0.806900  s :     0.806900
      pz      :     0.019435  p :     0.062609
      px      :     0.020050
      py      :     0.023124
 38 H s       :     0.816764  s :     0.816764
      pz      :     0.019082  p :     0.061303
      px      :     0.022367
      py      :     0.019854
 39 H s       :     0.815934  s :     0.815934
      pz      :     0.016506  p :     0.071203
      px      :     0.037321
      py      :     0.017375
 40 H s       :     0.814212  s :     0.814212
      pz      :     0.036753  p :     0.066692
      px      :     0.015101
      py      :     0.014838
 41 H s       :     0.814941  s :     0.814941
      pz      :     0.016306  p :     0.070865
      px      :     0.032947
      py      :     0.021612
 42 H s       :     0.814075  s :     0.814075
      pz      :     0.022447  p :     0.068574
      px      :     0.023172
      py      :     0.022954
 43 H s       :     0.811072  s :     0.811072
      pz      :     0.027657  p :     0.066100
      px      :     0.024187
      py      :     0.014256
 44 H s       :     0.814738  s :     0.814738
      pz      :     0.015376  p :     0.067747
      px      :     0.026040
      py      :     0.026330
 45 C s       :     2.787241  s :     2.787241
      pz      :     1.007662  p :     2.994558
      px      :     0.999264
      py      :     0.987631
      dz2     :     0.082709  d :     0.412119
      dxz     :     0.067768
      dyz     :     0.091218
      dx2y2   :     0.082575
      dxy     :     0.087849
      f0      :     0.005815  f :     0.045048
      f+1     :     0.006539
      f-1     :     0.007070
      f+2     :     0.007275
      f-2     :     0.005620
      f+3     :     0.006352
      f-3     :     0.006378
 46 C s       :     2.769455  s :     2.769455
      pz      :     1.001836  p :     3.002376
      px      :     1.014999
      py      :     0.985541
      dz2     :     0.095881  d :     0.441419
      dxz     :     0.052547
      dyz     :     0.111901
      dx2y2   :     0.113766
      dxy     :     0.067325
      f0      :     0.007096  f :     0.050016
      f+1     :     0.006434
      f-1     :     0.008023
      f+2     :     0.008705
      f-2     :     0.005678
      f+3     :     0.008384
      f-3     :     0.005697
 47 C s       :     2.767577  s :     2.767577
      pz      :     1.010596  p :     2.995188
      px      :     1.004859
      py      :     0.979733
      dz2     :     0.088423  d :     0.448560
      dxz     :     0.082065
      dyz     :     0.113869
      dx2y2   :     0.070821
      dxy     :     0.093382
      f0      :     0.010332  f :     0.049431
      f+1     :     0.004613
      f-1     :     0.007177
      f+2     :     0.008208
      f-2     :     0.007615
      f+3     :     0.005409
      f-3     :     0.006076
 48 C s       :     2.771578  s :     2.771578
      pz      :     0.992990  p :     3.003839
      px      :     1.018028
      py      :     0.992821
      dz2     :     0.091995  d :     0.416081
      dxz     :     0.058516
      dyz     :     0.093636
      dx2y2   :     0.105891
      dxy     :     0.066043
      f0      :     0.003730  f :     0.046528
      f+1     :     0.006096
      f-1     :     0.009317
      f+2     :     0.006539
      f-2     :     0.007717
      f+3     :     0.009019
      f-3     :     0.004110
 49 C s       :     2.785737  s :     2.785737
      pz      :     0.997712  p :     2.995232
      px      :     0.999724
      py      :     0.997796
      dz2     :     0.087024  d :     0.417359
      dxz     :     0.082089
      dyz     :     0.098243
      dx2y2   :     0.053808
      dxy     :     0.096195
      f0      :     0.008696  f :     0.046962
      f+1     :     0.004057
      f-1     :     0.008296
      f+2     :     0.007730
      f-2     :     0.007224
      f+3     :     0.003949
      f-3     :     0.007012
 50 H s       :     0.812608  s :     0.812608
      pz      :     0.011850  p :     0.057960
      px      :     0.031568
      py      :     0.014542
 51 H s       :     0.813273  s :     0.813273
      pz      :     0.027535  p :     0.066170
      px      :     0.021894
      py      :     0.016741
 52 H s       :     0.812907  s :     0.812907
      pz      :     0.025091  p :     0.054453
      px      :     0.011996
      py      :     0.017367
 53 H s       :     0.807128  s :     0.807128
      pz      :     0.017219  p :     0.069291
      px      :     0.035797
      py      :     0.016275
 54 H s       :     0.812799  s :     0.812799
      pz      :     0.015597  p :     0.060094
      px      :     0.027902
      py      :     0.016596
 55 H s       :     0.816042  s :     0.816042
      pz      :     0.018563  p :     0.064334
      px      :     0.019385
      py      :     0.026386
 56 H s       :     0.812219  s :     0.812219
      pz      :     0.016925  p :     0.073910
      px      :     0.039538
      py      :     0.017447
 57 H s       :     0.814986  s :     0.814986
      pz      :     0.030527  p :     0.060283
      px      :     0.017430
      py      :     0.012327
 58 H s       :     0.812490  s :     0.812490
      pz      :     0.014938  p :     0.064727
      px      :     0.031569
      py      :     0.018219
 59 H s       :     0.812404  s :     0.812404
      pz      :     0.018118  p :     0.056448
      px      :     0.020844
      py      :     0.017487
 60 C s       :     2.759284  s :     2.759284
      pz      :     0.999158  p :     2.997692
      px      :     0.998642
      py      :     0.999892
      dz2     :     0.105298  d :     0.449059
      dxz     :     0.055366
      dyz     :     0.092626
      dx2y2   :     0.117499
      dxy     :     0.078271
      f0      :     0.004269  f :     0.050953
      f+1     :     0.007420
      f-1     :     0.008299
      f+2     :     0.007665
      f-2     :     0.008071
      f+3     :     0.009346
      f-3     :     0.005884
 61 C s       :     2.763308  s :     2.763308
      pz      :     1.002134  p :     2.989600
      px      :     1.000749
      py      :     0.986717
      dz2     :     0.077914  d :     0.443258
      dxz     :     0.089007
      dyz     :     0.111190
      dx2y2   :     0.052640
      dxy     :     0.112507
      f0      :     0.009123  f :     0.050615
      f+1     :     0.004017
      f-1     :     0.008405
      f+2     :     0.008713
      f-2     :     0.007825
      f+3     :     0.006030
      f-3     :     0.006500
 62 C s       :     2.756355  s :     2.756355
      pz      :     0.989429  p :     2.994642
      px      :     1.004740
      py      :     1.000473
      dz2     :     0.102262  d :     0.443057
      dxz     :     0.059602
      dyz     :     0.094034
      dx2y2   :     0.092391
      dxy     :     0.094767
      f0      :     0.005539  f :     0.050566
      f+1     :     0.007467
      f-1     :     0.007271
      f+2     :     0.009806
      f-2     :     0.005601
      f+3     :     0.007119
      f-3     :     0.007762
 63 C s       :     2.764512  s :     2.764512
      pz      :     0.996303  p :     2.992995
      px      :     0.997745
      py      :     0.998947
      dz2     :     0.084261  d :     0.449136
      dxz     :     0.064779
      dyz     :     0.110149
      dx2y2   :     0.085245
      dxy     :     0.104702
      f0      :     0.005097  f :     0.051009
      f+1     :     0.006797
      f-1     :     0.009044
      f+2     :     0.007930
      f-2     :     0.007216
      f+3     :     0.007487
      f-3     :     0.007439
 64 C s       :     2.760376  s :     2.760376
      pz      :     1.007735  p :     3.009984
      px      :     1.011912
      py      :     0.990337
      dz2     :     0.067335  d :     0.437233
      dxz     :     0.076813
      dyz     :     0.109326
      dx2y2   :     0.089270
      dxy     :     0.094489
      f0      :     0.007540  f :     0.048715
      f+1     :     0.005111
      f-1     :     0.006978
      f+2     :     0.006464
      f-2     :     0.007588
      f+3     :     0.006447
      f-3     :     0.008587
 65 H s       :     0.807686  s :     0.807686
      pz      :     0.031962  p :     0.062859
      px      :     0.017277
      py      :     0.013620
 66 H s       :     0.807930  s :     0.807930
      pz      :     0.013486  p :     0.063930
      px      :     0.036387
      py      :     0.014057
 67 H s       :     0.815151  s :     0.815151
      pz      :     0.014121  p :     0.055157
      px      :     0.021826
      py      :     0.019211
 68 H s       :     0.811128  s :     0.811128
      pz      :     0.022726  p :     0.067562
      px      :     0.022855
      py      :     0.021981
 69 H s       :     0.806339  s :     0.806339
      pz      :     0.031689  p :     0.062327
      px      :     0.017466
      py      :     0.013173
 70 H s       :     0.807129  s :     0.807129
      pz      :     0.015137  p :     0.067702
      px      :     0.034186
      py      :     0.018380
 71 H s       :     0.807544  s :     0.807544
      pz      :     0.028220  p :     0.062823
      px      :     0.016964
      py      :     0.017639
 72 H s       :     0.813652  s :     0.813652
      pz      :     0.013930  p :     0.058628
      px      :     0.027081
      py      :     0.017617
 73 H s       :     0.815652  s :     0.815652
      pz      :     0.019395  p :     0.069653
      px      :     0.030955
      py      :     0.019302
 74 H s       :     0.812467  s :     0.812467
      pz      :     0.022396  p :     0.065075
      px      :     0.017348
      py      :     0.025331
 75 C s       :     2.773354  s :     2.773354
      pz      :     1.019433  p :     3.001432
      px      :     0.990141
      py      :     0.991858
      dz2     :     0.045752  d :     0.418629
      dxz     :     0.077741
      dyz     :     0.104723
      dx2y2   :     0.088971
      dxy     :     0.101443
      f0      :     0.003365  f :     0.044999
      f+1     :     0.007701
      f-1     :     0.005546
      f+2     :     0.004728
      f-2     :     0.006394
      f+3     :     0.009652
      f-3     :     0.007613
 76 C s       :     2.798471  s :     2.798471
      pz      :     1.020429  p :     3.003862
      px      :     0.993744
      py      :     0.989689
      dz2     :     0.058573  d :     0.385279
      dxz     :     0.083615
      dyz     :     0.062758
      dx2y2   :     0.096744
      dxy     :     0.083589
      f0      :     0.005217  f :     0.041123
      f+1     :     0.003137
      f-1     :     0.005499
      f+2     :     0.005314
      f-2     :     0.004886
      f+3     :     0.009578
      f-3     :     0.007491
 77 C s       :     2.782215  s :     2.782215
      pz      :     1.016194  p :     2.999486
      px      :     0.999430
      py      :     0.983862
      dz2     :     0.103965  d :     0.414122
      dxz     :     0.061027
      dyz     :     0.053089
      dx2y2   :     0.076950
      dxy     :     0.119092
      f0      :     0.005462  f :     0.042763
      f+1     :     0.005978
      f-1     :     0.004086
      f+2     :     0.006370
      f-2     :     0.006132
      f+3     :     0.006613
      f-3     :     0.008122
 78 C s       :     2.767248  s :     2.767248
      pz      :     1.017125  p :     3.005715
      px      :     0.993494
      py      :     0.995095
      dz2     :     0.061343  d :     0.422534
      dxz     :     0.071674
      dyz     :     0.099484
      dx2y2   :     0.086444
      dxy     :     0.103590
      f0      :     0.004507  f :     0.046686
      f+1     :     0.006174
      f-1     :     0.006574
      f+2     :     0.005797
      f-2     :     0.006194
      f+3     :     0.006939
      f-3     :     0.010502
 79 C s       :     2.759518  s :     2.759518
      pz      :     1.002686  p :     3.008111
      px      :     1.002653
      py      :     1.002771
      dz2     :     0.097280  d :     0.431765
      dxz     :     0.047655
      dyz     :     0.076199
      dx2y2   :     0.114926
      dxy     :     0.095705
      f0      :     0.007208  f :     0.048455
      f+1     :     0.002613
      f-1     :     0.005145
      f+2     :     0.008034
      f-2     :     0.007663
      f+3     :     0.009478
      f-3     :     0.008315
 80 H s       :     0.814985  s :     0.814985
      pz      :     0.027674  p :     0.067937
      px      :     0.017532
      py      :     0.022731
 81 H s       :     0.812339  s :     0.812339
      pz      :     0.025661  p :     0.065628
      px      :     0.016838
      py      :     0.023130
 82 H s       :     0.819978  s :     0.819978
      pz      :     0.020262  p :     0.062546
      px      :     0.029863
      py      :     0.012422
 83 H s       :     0.813584  s :     0.813584
      pz      :     0.033590  p :     0.063073
      px      :     0.013660
      py      :     0.015823
 84 H s       :     0.819687  s :     0.819687
      pz      :     0.015873  p :     0.066962
      px      :     0.025486
      py      :     0.025604
 85 H s       :     0.814288  s :     0.814288
      pz      :     0.035358  p :     0.065578
      px      :     0.015299
      py      :     0.014921
 86 H s       :     0.813714  s :     0.813714
      pz      :     0.029895  p :     0.069417
      px      :     0.017803
      py      :     0.021718
 87 H s       :     0.815340  s :     0.815340
      pz      :     0.018455  p :     0.062087
      px      :     0.024614
      py      :     0.019018
 88 H s       :     0.809509  s :     0.809509
      pz      :     0.035498  p :     0.062657
      px      :     0.013408
      py      :     0.013751
 89 H s       :     0.815349  s :     0.815349
      pz      :     0.019777  p :     0.071352
      px      :     0.035129
      py      :     0.016446


                      *****************************
                      * 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      6.1403     6.0000    -0.1403     4.0015     3.6896     0.3119
  1 C      6.1459     6.0000    -0.1459     3.9688     3.6511     0.3177
  2 C      6.2137     6.0000    -0.2137     3.9892     3.6640     0.3253
  3 C      6.1336     6.0000    -0.1336     3.9997     3.6783     0.3213
  4 C      6.2507     6.0000    -0.2507     3.9780     3.6409     0.3371
  5 H      0.9279     1.0000     0.0721     0.9928     0.9415     0.0513
  6 H      0.8990     1.0000     0.1010     0.9829     0.9342     0.0487
  7 H      0.9195     1.0000     0.0805     0.9855     0.9346     0.0509
  8 H      0.9114     1.0000     0.0886     0.9846     0.9341     0.0505
  9 H      0.9152     1.0000     0.0848     0.9787     0.9260     0.0527
 10 H      0.9017     1.0000     0.0983     0.9838     0.9336     0.0503
 11 H      0.9048     1.0000     0.0952     0.9889     0.9397     0.0491
 12 H      0.9047     1.0000     0.0953     0.9862     0.9344     0.0517
 13 H      0.9038     1.0000     0.0962     0.9822     0.9305     0.0517
 14 H      0.9175     1.0000     0.0825     0.9799     0.9230     0.0569
 15 C      6.0834     6.0000    -0.0834     4.0106     3.6967     0.3138
 16 C      6.2158     6.0000    -0.2158     4.0113     3.6840     0.3272
 17 C      6.1508     6.0000    -0.1508     3.9661     3.6553     0.3109
 18 C      6.1724     6.0000    -0.1724     4.0588     3.7314     0.3274
 19 C      6.0929     6.0000    -0.0929     4.0062     3.6953     0.3110
 20 H      0.9888     1.0000     0.0112     1.0286     0.9732     0.0554
 21 H      0.9126     1.0000     0.0874     0.9838     0.9304     0.0534
 22 H      0.9058     1.0000     0.0942     0.9810     0.9290     0.0521
 23 H      0.9221     1.0000     0.0779     0.9785     0.9217     0.0568
 24 H      0.9182     1.0000     0.0818     0.9917     0.9415     0.0502
 25 H      0.9293     1.0000     0.0707     1.0003     0.9498     0.0506
 26 H      0.9002     1.0000     0.0998     0.9833     0.9335     0.0498
 27 H      0.9601     1.0000     0.0399     1.0030     0.9450     0.0579
 28 H      0.9231     1.0000     0.0769     0.9965     0.9457     0.0508
 29 H      0.9396     1.0000     0.0604     0.9984     0.9457     0.0527
 30 C      6.2081     6.0000    -0.2081     4.0081     3.6774     0.3306
 31 C      6.1407     6.0000    -0.1407     3.9801     3.6537     0.3264
 32 C      6.1851     6.0000    -0.1851     4.0569     3.7401     0.3169
 33 C      6.1483     6.0000    -0.1483     4.0231     3.7037     0.3194
 34 C      6.1450     6.0000    -0.1450     3.9842     3.6626     0.3217
 35 H      0.9157     1.0000     0.0843     0.9817     0.9280     0.0537
 36 H      0.9127     1.0000     0.0873     0.9722     0.9198     0.0524
 37 H      0.9233     1.0000     0.0767     0.9911     0.9353     0.0558
 38 H      0.9055     1.0000     0.0945     0.9816     0.9294     0.0523
 39 H      0.9139     1.0000     0.0861     0.9841     0.9346     0.0494
 40 H      0.9077     1.0000     0.0923     0.9877     0.9372     0.0504
 41 H      0.9241     1.0000     0.0759     0.9892     0.9383     0.0510
 42 H      0.9063     1.0000     0.0937     0.9832     0.9331     0.0501
 43 H      0.9557     1.0000     0.0443     1.0050     0.9484     0.0566
 44 H      0.9110     1.0000     0.0890     0.9848     0.9339     0.0509
 45 C      6.1763     6.0000    -0.1763     4.0137     3.6905     0.3232
 46 C      6.1507     6.0000    -0.1507     3.9762     3.6589     0.3173
 47 C      6.1851     6.0000    -0.1851     4.0014     3.6819     0.3195
 48 C      6.1490     6.0000    -0.1490     3.9983     3.6827     0.3156
 49 C      6.1731     6.0000    -0.1731     3.9926     3.6693     0.3233
 50 H      0.9144     1.0000     0.0856     0.9844     0.9306     0.0538
 51 H      0.9125     1.0000     0.0875     0.9893     0.9379     0.0514
 52 H      0.9024     1.0000     0.0976     0.9829     0.9287     0.0542
 53 H      0.9302     1.0000     0.0698     0.9886     0.9370     0.0516
 54 H      0.9284     1.0000     0.0716     0.9837     0.9292     0.0544
 55 H      0.9153     1.0000     0.0847     0.9868     0.9345     0.0523
 56 H      0.9215     1.0000     0.0785     0.9933     0.9446     0.0487
 57 H      0.9109     1.0000     0.0891     0.9841     0.9317     0.0524
 58 H      0.9149     1.0000     0.0851     0.9879     0.9367     0.0513
 59 H      0.9150     1.0000     0.0850     0.9849     0.9303     0.0546
 60 C      6.1151     6.0000    -0.1151     3.9288     3.6115     0.3173
 61 C      6.1964     6.0000    -0.1964     4.0633     3.7442     0.3191
 62 C      6.1199     6.0000    -0.1199     4.0077     3.6994     0.3083
 63 C      6.1647     6.0000    -0.1647     3.9899     3.6690     0.3209
 64 C      6.2576     6.0000    -0.2576     3.9796     3.6531     0.3264
 65 H      0.9191     1.0000     0.0809     0.9840     0.9310     0.0530
 66 H      0.9137     1.0000     0.0863     0.9854     0.9334     0.0520
 67 H      0.9135     1.0000     0.0865     0.9832     0.9286     0.0546
 68 H      0.9111     1.0000     0.0889     0.9846     0.9345     0.0501
 69 H      0.9112     1.0000     0.0888     0.9854     0.9340     0.0514
 70 H      0.9181     1.0000     0.0819     0.9944     0.9437     0.0507
 71 H      0.9249     1.0000     0.0751     0.9857     0.9316     0.0541
 72 H      0.9016     1.0000     0.0984     0.9792     0.9260     0.0532
 73 H      0.9203     1.0000     0.0797     0.9784     0.9267     0.0517
 74 H      0.9096     1.0000     0.0904     0.9817     0.9297     0.0520
 75 C      6.1942     6.0000    -0.1942     4.0186     3.6972     0.3214
 76 C      6.1842     6.0000    -0.1842     3.9991     3.6693     0.3298
 77 C      6.1803     6.0000    -0.1803     3.9953     3.6715     0.3239
 78 C      6.1919     6.0000    -0.1919     4.0441     3.7236     0.3205
 79 C      6.0872     6.0000    -0.0872     3.9456     3.6322     0.3134
 80 H      0.9048     1.0000     0.0952     0.9808     0.9303     0.0505
 81 H      0.9162     1.0000     0.0838     0.9841     0.9316     0.0525
 82 H      0.8946     1.0000     0.1054     0.9789     0.9273     0.0516
 83 H      0.9200     1.0000     0.0800     0.9883     0.9347     0.0536
 84 H      0.9129     1.0000     0.0871     0.9877     0.9363     0.0515
 85 H      0.9152     1.0000     0.0848     0.9831     0.9304     0.0527
 86 H      0.9119     1.0000     0.0881     0.9817     0.9318     0.0498
 87 H      0.9120     1.0000     0.0880     0.9863     0.9338     0.0525
 88 H      0.9416     1.0000     0.0584     1.0004     0.9467     0.0538
 89 H      0.9284     1.0000     0.0716     0.9931     0.9410     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9144 B(  0-C ,  4-C ) :   0.8894 B(  0-C ,  5-H ) :   0.9579 
B(  0-C ,  6-H ) :   0.9498 B(  1-C ,  2-C ) :   0.8805 B(  1-C ,  7-H ) :   0.9535 
B(  1-C ,  8-H ) :   0.9547 B(  2-C ,  3-C ) :   0.9124 B(  2-C ,  9-H ) :   0.9521 
B(  2-C , 10-H ) :   0.9549 B(  3-C ,  4-C ) :   0.8970 B(  3-C , 11-H ) :   0.9519 
B(  3-C , 12-H ) :   0.9524 B(  4-C , 13-H ) :   0.9492 B(  4-C , 14-H ) :   0.9406 
B( 15-C , 16-C ) :   0.9095 B( 15-C , 19-C ) :   0.9108 B( 15-C , 20-H ) :   0.9749 
B( 15-C , 21-H ) :   0.9411 B( 16-C , 17-C ) :   0.8861 B( 16-C , 22-H ) :   0.9564 
B( 16-C , 23-H ) :   0.9591 B( 17-C , 18-C ) :   0.9084 B( 17-C , 24-H ) :   0.9600 
B( 17-C , 25-H ) :   0.9617 B( 18-C , 19-C ) :   0.9053 B( 18-C , 26-H ) :   0.9559 
B( 18-C , 27-H ) :   0.9577 B( 19-C , 28-H ) :   0.9515 B( 19-C , 29-H ) :   0.9666 
B( 30-C , 31-C ) :   0.8946 B( 30-C , 34-C ) :   0.9072 B( 30-C , 35-H ) :   0.9460 
B( 30-C , 36-H ) :   0.9526 B( 31-C , 32-C ) :   0.9163 B( 31-C , 37-H ) :   0.9531 
B( 31-C , 38-H ) :   0.9495 B( 32-C , 33-C ) :   0.9293 B( 32-C , 39-H ) :   0.9549 
B( 32-C , 40-H ) :   0.9520 B( 33-C , 34-C ) :   0.9040 B( 33-C , 41-H ) :   0.9578 
B( 33-C , 42-H ) :   0.9482 B( 34-C , 43-H ) :   0.9513 B( 34-C , 44-H ) :   0.9528 
B( 45-C , 46-C ) :   0.9058 B( 45-C , 49-C ) :   0.9091 B( 45-C , 50-H ) :   0.9493 
B( 45-C , 51-H ) :   0.9485 B( 46-C , 47-C ) :   0.9006 B( 46-C , 52-H ) :   0.9351 
B( 46-C , 53-H ) :   0.9586 B( 47-C , 48-C ) :   0.9087 B( 47-C , 54-H ) :   0.9512 
B( 47-C , 55-H ) :   0.9503 B( 48-C , 49-C ) :   0.9044 B( 48-C , 56-H ) :   0.9604 
B( 48-C , 57-H ) :   0.9424 B( 49-C , 58-H ) :   0.9512 B( 49-C , 59-H ) :   0.9426 
B( 60-C , 61-C ) :   0.9060 B( 60-C , 64-C ) :   0.8717 B( 60-C , 65-H ) :   0.9550 
B( 60-C , 66-H ) :   0.9529 B( 61-C , 62-C ) :   0.9317 B( 61-C , 67-H ) :   0.9465 
B( 61-C , 68-H ) :   0.9631 B( 62-C , 63-C ) :   0.9144 B( 62-C , 69-H ) :   0.9506 
B( 62-C , 70-H ) :   0.9589 B( 63-C , 64-C ) :   0.8999 B( 63-C , 71-H ) :   0.9608 
B( 63-C , 72-H ) :   0.9420 B( 64-C , 73-H ) :   0.9580 B( 64-C , 74-H ) :   0.9540 
B( 75-C , 76-C ) :   0.9128 B( 75-C , 79-C ) :   0.8975 B( 75-C , 80-H ) :   0.9505 
B( 75-C , 81-H ) :   0.9545 B( 76-C , 77-C ) :   0.9018 B( 76-C , 82-H ) :   0.9376 
B( 76-C , 83-H ) :   0.9517 B( 77-C , 78-C ) :   0.9156 B( 77-C , 84-H ) :   0.9537 
B( 77-C , 85-H ) :   0.9549 B( 78-C , 79-C ) :   0.9012 B( 78-C , 86-H ) :   0.9557 
B( 78-C , 87-H ) :   0.9521 B( 79-C , 88-H ) :   0.9521 B( 79-C , 89-H ) :   0.9509 



                *******************************************
                * 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 :   -0.193543
   1 C :   -0.204317
   2 C :   -0.260223
   3 C :   -0.186135
   4 C :   -0.293769
   5 H :    0.102715
   6 H :    0.124213
   7 H :    0.103642
   8 H :    0.116026
   9 H :    0.108538
  10 H :    0.126102
  11 H :    0.116744
  12 H :    0.120991
  13 H :    0.119813
  14 H :    0.110141
  15 C :   -0.141132
  16 C :   -0.251550
  17 C :   -0.217061
  18 C :   -0.223507
  19 C :   -0.164775
  20 H :    0.041735
  21 H :    0.109016
  22 H :    0.117183
  23 H :    0.105713
  24 H :    0.110510
  25 H :    0.103142
  26 H :    0.123919
  27 H :    0.075667
  28 H :    0.107335
  29 H :    0.089762
  30 C :   -0.251749
  31 C :   -0.187952
  32 C :   -0.227292
  33 C :   -0.204288
  34 C :   -0.195106
  35 H :    0.108482
  36 H :    0.110951
  37 H :    0.103744
  38 H :    0.112874
  39 H :    0.109076
  40 H :    0.114848
  41 H :    0.103116
  42 H :    0.117315
  43 H :    0.072934
  44 H :    0.111556
  45 C :   -0.220890
  46 C :   -0.201042
  47 C :   -0.236237
  48 C :   -0.202719
  49 C :   -0.222871
  50 H :    0.109713
  51 H :    0.109263
  52 H :    0.120186
  53 H :    0.096983
  54 H :    0.099093
  55 H :    0.112469
  56 H :    0.105426
  57 H :    0.112690
  58 H :    0.109203
  59 H :    0.108912
  60 C :   -0.181603
  61 C :   -0.242424
  62 C :   -0.174662
  63 C :   -0.217471
  64 C :   -0.304617
  65 H :    0.105552
  66 H :    0.113867
  67 H :    0.110874
  68 H :    0.114175
  69 H :    0.111848
  70 H :    0.106585
  71 H :    0.104732
  72 H :    0.121137
  73 H :    0.110586
  74 H :    0.121389
  75 C :   -0.237374
  76 C :   -0.232646
  77 C :   -0.228374
  78 C :   -0.237083
  79 C :   -0.157395
  80 H :    0.118634
  81 H :    0.110528
  82 H :    0.125931
  83 H :    0.106726
  84 H :    0.112254
  85 H :    0.110029
  86 H :    0.112133
  87 H :    0.113476
  88 H :    0.086570
  89 H :    0.101040
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257308
   1 C :   -0.267588
   2 C :   -0.276075
   3 C :   -0.241354
   4 C :   -0.261086
   5 H :    0.130719
   6 H :    0.125510
   7 H :    0.135203
   8 H :    0.123906
   9 H :    0.134517
  10 H :    0.125104
  11 H :    0.125741
  12 H :    0.132832
  13 H :    0.126004
  14 H :    0.130251
  15 C :   -0.258594
  16 C :   -0.270224
  17 C :   -0.264301
  18 C :   -0.240100
  19 C :   -0.264210
  20 H :    0.126725
  21 H :    0.139879
  22 H :    0.132828
  23 H :    0.138709
  24 H :    0.129651
  25 H :    0.118936
  26 H :    0.126350
  27 H :    0.135260
  28 H :    0.132083
  29 H :    0.130682
  30 C :   -0.269888
  31 C :   -0.265901
  32 C :   -0.243065
  33 C :   -0.250080
  34 C :   -0.256794
  35 H :    0.135705
  36 H :    0.122526
  37 H :    0.140215
  38 H :    0.132548
  39 H :    0.121300
  40 H :    0.128692
  41 H :    0.124086
  42 H :    0.126501
  43 H :    0.131540
  44 H :    0.126846
  45 C :   -0.259001
  46 C :   -0.283631
  47 C :   -0.281291
  48 C :   -0.257701
  49 C :   -0.265094
  50 H :    0.140099
  51 H :    0.129785
  52 H :    0.144315
  53 H :    0.132373
  54 H :    0.138122
  55 H :    0.129328
  56 H :    0.122125
  57 H :    0.135197
  58 H :    0.132100
  59 H :    0.142359
  60 C :   -0.276814
  61 C :   -0.266567
  62 C :   -0.264195
  63 C :   -0.277629
  64 C :   -0.275948
  65 H :    0.139554
  66 H :    0.137815
  67 H :    0.141725
  68 H :    0.130459
  69 H :    0.141036
  70 H :    0.134759
  71 H :    0.140522
  72 H :    0.138369
  73 H :    0.123446
  74 H :    0.132429
  75 C :   -0.257986
  76 C :   -0.247680
  77 C :   -0.257835
  78 C :   -0.261551
  79 C :   -0.267797
  80 H :    0.126116
  81 H :    0.132455
  82 H :    0.126942
  83 H :    0.134123
  84 H :    0.123270
  85 H :    0.129853
  86 H :    0.125943
  87 H :    0.132652
  88 H :    0.137692
  89 H :    0.121475

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.763171  s :     2.763171
      pz      :     1.029397  p :     3.034165
      px      :     0.998312
      py      :     1.006456
      dz2     :     0.067737  d :     0.413053
      dxz     :     0.082489
      dyz     :     0.069861
      dx2y2   :     0.104838
      dxy     :     0.088128
      f0      :     0.005369  f :     0.046919
      f+1     :     0.008924
      f-1     :     0.003491
      f+2     :     0.006323
      f-2     :     0.005685
      f+3     :     0.008908
      f-3     :     0.008218
  1 C s       :     2.765786  s :     2.765786
      pz      :     1.017693  p :     3.026471
      px      :     1.006497
      py      :     1.002281
      dz2     :     0.060301  d :     0.425949
      dxz     :     0.082398
      dyz     :     0.092649
      dx2y2   :     0.094824
      dxy     :     0.095778
      f0      :     0.004231  f :     0.049381
      f+1     :     0.004407
      f-1     :     0.010600
      f+2     :     0.005481
      f-2     :     0.006439
      f+3     :     0.007563
      f-3     :     0.010661
  2 C s       :     2.773262  s :     2.773262
      pz      :     1.021598  p :     3.032943
      px      :     0.998128
      py      :     1.013216
      dz2     :     0.109311  d :     0.421998
      dxz     :     0.065027
      dyz     :     0.045517
      dx2y2   :     0.088499
      dxy     :     0.113644
      f0      :     0.006967  f :     0.047872
      f+1     :     0.005038
      f-1     :     0.003594
      f+2     :     0.007045
      f-2     :     0.007872
      f+3     :     0.008401
      f-3     :     0.008954
  3 C s       :     2.787658  s :     2.787658
      pz      :     1.025548  p :     3.031188
      px      :     1.012235
      py      :     0.993405
      dz2     :     0.046634  d :     0.380579
      dxz     :     0.086370
      dyz     :     0.084615
      dx2y2   :     0.096306
      dxy     :     0.066654
      f0      :     0.003967  f :     0.041930
      f+1     :     0.007728
      f-1     :     0.005310
      f+2     :     0.006519
      f-2     :     0.003530
      f+3     :     0.006931
      f-3     :     0.007945
  4 C s       :     2.794264  s :     2.794264
      pz      :     1.030951  p :     3.034868
      px      :     1.005359
      py      :     0.998558
      dz2     :     0.081722  d :     0.390119
      dxz     :     0.068888
      dyz     :     0.057276
      dx2y2   :     0.085651
      dxy     :     0.096583
      f0      :     0.004656  f :     0.041836
      f+1     :     0.004054
      f-1     :     0.004100
      f+2     :     0.006512
      f-2     :     0.007332
      f+3     :     0.007770
      f-3     :     0.007412
  5 H s       :     0.794716  s :     0.794716
      pz      :     0.035387  p :     0.074565
      px      :     0.021015
      py      :     0.018163
  6 H s       :     0.803903  s :     0.803903
      pz      :     0.021543  p :     0.070588
      px      :     0.015558
      py      :     0.033487
  7 H s       :     0.797354  s :     0.797354
      pz      :     0.030668  p :     0.067443
      px      :     0.016310
      py      :     0.020466
  8 H s       :     0.805044  s :     0.805044
      pz      :     0.023006  p :     0.071050
      px      :     0.030337
      py      :     0.017706
  9 H s       :     0.800923  s :     0.800923
      pz      :     0.035440  p :     0.064561
      px      :     0.013912
      py      :     0.015209
 10 H s       :     0.804363  s :     0.804363
      pz      :     0.017498  p :     0.070533
      px      :     0.023419
      py      :     0.029615
 11 H s       :     0.802466  s :     0.802466
      pz      :     0.029276  p :     0.071792
      px      :     0.026438
      py      :     0.016079
 12 H s       :     0.799802  s :     0.799802
      pz      :     0.023480  p :     0.067366
      px      :     0.015432
      py      :     0.028455
 13 H s       :     0.805067  s :     0.805067
      pz      :     0.019203  p :     0.068929
      px      :     0.029368
      py      :     0.020358
 14 H s       :     0.806693  s :     0.806693
      pz      :     0.034673  p :     0.063056
      px      :     0.015414
      py      :     0.012969
 15 C s       :     2.762472  s :     2.762472
      pz      :     1.011638  p :     3.018317
      px      :     0.999825
      py      :     1.006854
      dz2     :     0.104016  d :     0.428548
      dxz     :     0.089648
      dyz     :     0.050158
      dx2y2   :     0.098168
      dxy     :     0.086558
      f0      :     0.004423  f :     0.049258
      f+1     :     0.009548
      f-1     :     0.005945
      f+2     :     0.005961
      f-2     :     0.008925
      f+3     :     0.006711
      f-3     :     0.007744
 16 C s       :     2.771829  s :     2.771829
      pz      :     1.003944  p :     3.008364
      px      :     0.985819
      py      :     1.018601
      dz2     :     0.087978  d :     0.440729
      dxz     :     0.101397
      dyz     :     0.090003
      dx2y2   :     0.066796
      dxy     :     0.094554
      f0      :     0.008716  f :     0.049301
      f+1     :     0.008156
      f-1     :     0.006037
      f+2     :     0.008288
      f-2     :     0.006479
      f+3     :     0.004914
      f-3     :     0.006711
 17 C s       :     2.755274  s :     2.755274
      pz      :     1.026960  p :     3.043057
      px      :     0.984048
      py      :     1.032049
      dz2     :     0.088701  d :     0.417214
      dxz     :     0.105508
      dyz     :     0.054011
      dx2y2   :     0.104305
      dxy     :     0.064690
      f0      :     0.006633  f :     0.048756
      f+1     :     0.008014
      f-1     :     0.006925
      f+2     :     0.007071
      f-2     :     0.007259
      f+3     :     0.005219
      f-3     :     0.007635
 18 C s       :     2.781879  s :     2.781879
      pz      :     1.012871  p :     3.017108
      px      :     0.980652
      py      :     1.023585
      dz2     :     0.093898  d :     0.398173
      dxz     :     0.074084
      dyz     :     0.079059
      dx2y2   :     0.059717
      dxy     :     0.091415
      f0      :     0.006190  f :     0.042940
      f+1     :     0.006723
      f-1     :     0.006799
      f+2     :     0.007614
      f-2     :     0.004341
      f+3     :     0.006718
      f-3     :     0.004554
 19 C s       :     2.754405  s :     2.754405
      pz      :     1.004061  p :     3.028839
      px      :     1.007270
      py      :     1.017509
      dz2     :     0.089419  d :     0.430812
      dxz     :     0.105508
      dyz     :     0.074390
      dx2y2   :     0.064212
      dxy     :     0.097283
      f0      :     0.008319  f :     0.050153
      f+1     :     0.009389
      f-1     :     0.004658
      f+2     :     0.006887
      f-2     :     0.008971
      f+3     :     0.006836
      f-3     :     0.005092
 20 H s       :     0.797708  s :     0.797708
      pz      :     0.036453  p :     0.075567
      px      :     0.018138
      py      :     0.020975
 21 H s       :     0.800666  s :     0.800666
      pz      :     0.013183  p :     0.059455
      px      :     0.013336
      py      :     0.032936
 22 H s       :     0.801337  s :     0.801337
      pz      :     0.016993  p :     0.065834
      px      :     0.029388
      py      :     0.019453
 23 H s       :     0.803482  s :     0.803482
      pz      :     0.021824  p :     0.057809
      px      :     0.015581
      py      :     0.020404
 24 H s       :     0.798818  s :     0.798818
      pz      :     0.028552  p :     0.071532
      px      :     0.025010
      py      :     0.017970
 25 H s       :     0.802965  s :     0.802965
      pz      :     0.020662  p :     0.078098
      px      :     0.018423
      py      :     0.039013
 26 H s       :     0.802012  s :     0.802012
      pz      :     0.033084  p :     0.071637
      px      :     0.016369
      py      :     0.022184
 27 H s       :     0.802980  s :     0.802980
      pz      :     0.013604  p :     0.061760
      px      :     0.023634
      py      :     0.024522
 28 H s       :     0.799624  s :     0.799624
      pz      :     0.016062  p :     0.068293
      px      :     0.019262
      py      :     0.032969
 29 H s       :     0.797034  s :     0.797034
      pz      :     0.022870  p :     0.072284
      px      :     0.026418
      py      :     0.022997
 30 C s       :     2.781592  s :     2.781592
      pz      :     1.009922  p :     3.025867
      px      :     1.011514
      py      :     1.004430
      dz2     :     0.095880  d :     0.416917
      dxz     :     0.052185
      dyz     :     0.093206
      dx2y2   :     0.102173
      dxy     :     0.073475
      f0      :     0.006159  f :     0.045512
      f+1     :     0.004849
      f-1     :     0.007384
      f+2     :     0.006362
      f-2     :     0.006877
      f+3     :     0.007185
      f-3     :     0.006696
 31 C s       :     2.785993  s :     2.785993
      pz      :     1.006278  p :     3.022865
      px      :     1.018796
      py      :     0.997791
      dz2     :     0.068167  d :     0.412288
      dxz     :     0.087701
      dyz     :     0.099649
      dx2y2   :     0.057598
      dxy     :     0.099173
      f0      :     0.007956  f :     0.044756
      f+1     :     0.005101
      f-1     :     0.006041
      f+2     :     0.006847
      f-2     :     0.006815
      f+3     :     0.006183
      f-3     :     0.005813
 32 C s       :     2.777102  s :     2.777102
      pz      :     1.013421  p :     3.032304
      px      :     1.026467
      py      :     0.992415
      dz2     :     0.106959  d :     0.389877
      dxz     :     0.034446
      dyz     :     0.072030
      dx2y2   :     0.096118
      dxy     :     0.080323
      f0      :     0.004950  f :     0.043781
      f+1     :     0.004757
      f-1     :     0.006188
      f+2     :     0.007580
      f-2     :     0.007317
      f+3     :     0.006939
      f-3     :     0.006051
 33 C s       :     2.773445  s :     2.773445
      pz      :     1.002674  p :     3.025885
      px      :     1.032356
      py      :     0.990855
      dz2     :     0.088538  d :     0.407067
      dxz     :     0.070216
      dyz     :     0.098565
      dx2y2   :     0.051799
      dxy     :     0.097950
      f0      :     0.007049  f :     0.043683
      f+1     :     0.005404
      f-1     :     0.008826
      f+2     :     0.004883
      f-2     :     0.006347
      f+3     :     0.004237
      f-3     :     0.006937
 34 C s       :     2.778598  s :     2.778598
      pz      :     1.004494  p :     3.030373
      px      :     1.022468
      py      :     1.003411
      dz2     :     0.086168  d :     0.403249
      dxz     :     0.099037
      dyz     :     0.069933
      dx2y2   :     0.061701
      dxy     :     0.086410
      f0      :     0.008077  f :     0.044575
      f+1     :     0.005939
      f-1     :     0.007114
      f+2     :     0.006654
      f-2     :     0.004812
      f+3     :     0.004987
      f-3     :     0.006992
 35 H s       :     0.803571  s :     0.803571
      pz      :     0.014996  p :     0.060724
      px      :     0.032479
      py      :     0.013250
 36 H s       :     0.808725  s :     0.808725
      pz      :     0.034898  p :     0.068749
      px      :     0.015204
      py      :     0.018648
 37 H s       :     0.795910  s :     0.795910
      pz      :     0.019871  p :     0.063875
      px      :     0.020562
      py      :     0.023443
 38 H s       :     0.804876  s :     0.804876
      pz      :     0.019555  p :     0.062577
      px      :     0.022742
      py      :     0.020279
 39 H s       :     0.806222  s :     0.806222
      pz      :     0.017166  p :     0.072478
      px      :     0.037296
      py      :     0.018016
 40 H s       :     0.803362  s :     0.803362
      pz      :     0.036765  p :     0.067946
      px      :     0.015743
      py      :     0.015438
 41 H s       :     0.803554  s :     0.803554
      pz      :     0.016984  p :     0.072360
      px      :     0.033202
      py      :     0.022174
 42 H s       :     0.803651  s :     0.803651
      pz      :     0.022901  p :     0.069848
      px      :     0.023662
      py      :     0.023285
 43 H s       :     0.801098  s :     0.801098
      pz      :     0.027843  p :     0.067362
      px      :     0.024630
      py      :     0.014890
 44 H s       :     0.803984  s :     0.803984
      pz      :     0.016077  p :     0.069170
      px      :     0.026324
      py      :     0.026769
 45 C s       :     2.793302  s :     2.793302
      pz      :     1.015687  p :     3.018880
      px      :     1.011716
      py      :     0.991477
      dz2     :     0.080653  d :     0.402022
      dxz     :     0.064439
      dyz     :     0.091046
      dx2y2   :     0.078902
      dxy     :     0.086983
      f0      :     0.005954  f :     0.044796
      f+1     :     0.006338
      f-1     :     0.006977
      f+2     :     0.007389
      f-2     :     0.005559
      f+3     :     0.006396
      f-3     :     0.006183
 46 C s       :     2.775303  s :     2.775303
      pz      :     1.011171  p :     3.027050
      px      :     1.026469
      py      :     0.989409
      dz2     :     0.094150  d :     0.431461
      dxz     :     0.050078
      dyz     :     0.109904
      dx2y2   :     0.109224
      dxy     :     0.068105
      f0      :     0.007247  f :     0.049817
      f+1     :     0.006323
      f-1     :     0.007857
      f+2     :     0.008754
      f-2     :     0.005642
      f+3     :     0.008382
      f-3     :     0.005611
 47 C s       :     2.773222  s :     2.773222
      pz      :     1.015512  p :     3.019859
      px      :     1.017612
      py      :     0.986736
      dz2     :     0.089202  d :     0.439030
      dxz     :     0.079008
      dyz     :     0.110470
      dx2y2   :     0.069490
      dxy     :     0.090861
      f0      :     0.010334  f :     0.049179
      f+1     :     0.004598
      f-1     :     0.007219
      f+2     :     0.008144
      f-2     :     0.007472
      f+3     :     0.005405
      f-3     :     0.006008
 48 C s       :     2.777258  s :     2.777258
      pz      :     1.003023  p :     3.028005
      px      :     1.029883
      py      :     0.995099
      dz2     :     0.090240  d :     0.406151
      dxz     :     0.056459
      dyz     :     0.091215
      dx2y2   :     0.101384
      dxy     :     0.066853
      f0      :     0.003663  f :     0.046288
      f+1     :     0.005863
      f-1     :     0.009513
      f+2     :     0.006458
      f-2     :     0.007759
      f+3     :     0.008849
      f-3     :     0.004183
 49 C s       :     2.791534  s :     2.791534
      pz      :     1.002985  p :     3.019756
      px      :     1.011018
      py      :     1.005753
      dz2     :     0.086762  d :     0.407063
      dxz     :     0.079036
      dyz     :     0.095500
      dx2y2   :     0.052593
      dxy     :     0.093171
      f0      :     0.008648  f :     0.046741
      f+1     :     0.004009
      f-1     :     0.008384
      f+2     :     0.007742
      f-2     :     0.007108
      f+3     :     0.003988
      f-3     :     0.006862
 50 H s       :     0.800860  s :     0.800860
      pz      :     0.012452  p :     0.059041
      px      :     0.031516
      py      :     0.015073
 51 H s       :     0.802905  s :     0.802905
      pz      :     0.027818  p :     0.067310
      px      :     0.022182
      py      :     0.017310
 52 H s       :     0.800127  s :     0.800127
      pz      :     0.025358  p :     0.055558
      px      :     0.012498
      py      :     0.017702
 53 H s       :     0.796980  s :     0.796980
      pz      :     0.017854  p :     0.070647
      px      :     0.035846
      py      :     0.016947
 54 H s       :     0.800415  s :     0.800415
      pz      :     0.016125  p :     0.061463
      px      :     0.028234
      py      :     0.017104
 55 H s       :     0.805001  s :     0.805001
      pz      :     0.019131  p :     0.065671
      px      :     0.019867
      py      :     0.026672
 56 H s       :     0.802609  s :     0.802609
      pz      :     0.017724  p :     0.075266
      px      :     0.039410
      py      :     0.018131
 57 H s       :     0.803305  s :     0.803305
      pz      :     0.030703  p :     0.061498
      px      :     0.017868
      py      :     0.012927
 58 H s       :     0.802062  s :     0.802062
      pz      :     0.015515  p :     0.065838
      px      :     0.031507
      py      :     0.018816
 59 H s       :     0.800145  s :     0.800145
      pz      :     0.018481  p :     0.057496
      px      :     0.020992
      py      :     0.018024
 60 C s       :     2.765179  s :     2.765179
      pz      :     1.009252  p :     3.021218
      px      :     1.010457
      py      :     1.001509
      dz2     :     0.103031  d :     0.439751
      dxz     :     0.053379
      dyz     :     0.091586
      dx2y2   :     0.112796
      dxy     :     0.078959
      f0      :     0.004190  f :     0.050665
      f+1     :     0.007160
      f-1     :     0.008442
      f+2     :     0.007664
      f-2     :     0.008081
      f+3     :     0.009203
      f-3     :     0.005926
 61 C s       :     2.768873  s :     2.768873
      pz      :     1.007621  p :     3.013663
      px      :     1.012432
      py      :     0.993610
      dz2     :     0.079100  d :     0.433624
      dxz     :     0.085640
      dyz     :     0.107079
      dx2y2   :     0.053295
      dxy     :     0.108510
      f0      :     0.009064  f :     0.050408
      f+1     :     0.004068
      f-1     :     0.008428
      f+2     :     0.008818
      f-2     :     0.007548
      f+3     :     0.006001
      f-3     :     0.006481
 62 C s       :     2.761787  s :     2.761787
      pz      :     0.998789  p :     3.018590
      px      :     1.016186
      py      :     1.003615
      dz2     :     0.099684  d :     0.433503
      dxz     :     0.057127
      dyz     :     0.093469
      dx2y2   :     0.089132
      dxy     :     0.094091
      f0      :     0.005548  f :     0.050315
      f+1     :     0.007267
      f-1     :     0.007292
      f+2     :     0.009836
      f-2     :     0.005562
      f+3     :     0.007215
      f-3     :     0.007595
 63 C s       :     2.770143  s :     2.770143
      pz      :     1.005564  p :     3.016826
      px      :     1.008729
      py      :     1.002533
      dz2     :     0.083191  d :     0.439895
      dxz     :     0.061442
      dyz     :     0.108596
      dx2y2   :     0.082633
      dxy     :     0.104034
      f0      :     0.005166  f :     0.050764
      f+1     :     0.006734
      f-1     :     0.008904
      f+2     :     0.007919
      f-2     :     0.007154
      f+3     :     0.007592
      f-3     :     0.007296
 64 C s       :     2.766465  s :     2.766465
      pz      :     1.017021  p :     3.033117
      px      :     1.021084
      py      :     0.995013
      dz2     :     0.068401  d :     0.427928
      dxz     :     0.072826
      dyz     :     0.106375
      dx2y2   :     0.086726
      dxy     :     0.093601
      f0      :     0.007517  f :     0.048438
      f+1     :     0.005112
      f-1     :     0.007011
      f+2     :     0.006299
      f-2     :     0.007500
      f+3     :     0.006462
      f-3     :     0.008537
 65 H s       :     0.796157  s :     0.796157
      pz      :     0.032187  p :     0.064289
      px      :     0.017826
      py      :     0.014276
 66 H s       :     0.796878  s :     0.796878
      pz      :     0.014209  p :     0.065307
      px      :     0.036355
      py      :     0.014743
 67 H s       :     0.801879  s :     0.801879
      pz      :     0.014632  p :     0.056396
      px      :     0.022159
      py      :     0.019605
 68 H s       :     0.800657  s :     0.800657
      pz      :     0.023108  p :     0.068883
      px      :     0.023323
      py      :     0.022452
 69 H s       :     0.795375  s :     0.795375
      pz      :     0.031772  p :     0.063589
      px      :     0.017973
      py      :     0.013844
 70 H s       :     0.796161  s :     0.796161
      pz      :     0.015817  p :     0.069080
      px      :     0.034301
      py      :     0.018963
 71 H s       :     0.795219  s :     0.795219
      pz      :     0.028544  p :     0.064259
      px      :     0.017473
      py      :     0.018242
 72 H s       :     0.801906  s :     0.801906
      pz      :     0.014435  p :     0.059725
      px      :     0.027373
      py      :     0.017917
 73 H s       :     0.805381  s :     0.805381
      pz      :     0.020073  p :     0.071173
      px      :     0.031242
      py      :     0.019858
 74 H s       :     0.801070  s :     0.801070
      pz      :     0.022985  p :     0.066501
      px      :     0.017900
      py      :     0.025615
 75 C s       :     2.779061  s :     2.779061
      pz      :     1.032546  p :     3.025645
      px      :     0.993566
      py      :     0.999533
      dz2     :     0.044776  d :     0.408607
      dxz     :     0.076381
      dyz     :     0.100396
      dx2y2   :     0.089007
      dxy     :     0.098046
      f0      :     0.003371  f :     0.044673
      f+1     :     0.007657
      f-1     :     0.005420
      f+2     :     0.004708
      f-2     :     0.006252
      f+3     :     0.009700
      f-3     :     0.007566
 76 C s       :     2.804653  s :     2.804653
      pz      :     1.035039  p :     3.027306
      px      :     0.999352
      py      :     0.992915
      dz2     :     0.055079  d :     0.374835
      dxz     :     0.080617
      dyz     :     0.062843
      dx2y2   :     0.094807
      dxy     :     0.081489
      f0      :     0.005129  f :     0.040886
      f+1     :     0.003093
      f-1     :     0.005402
      f+2     :     0.005259
      f-2     :     0.004883
      f+3     :     0.009612
      f-3     :     0.007509
 77 C s       :     2.788047  s :     2.788047
      pz      :     1.028395  p :     3.023041
      px      :     1.004747
      py      :     0.989898
      dz2     :     0.100129  d :     0.404318
      dxz     :     0.058876
      dyz     :     0.053697
      dx2y2   :     0.076519
      dxy     :     0.115098
      f0      :     0.005300  f :     0.042429
      f+1     :     0.005972
      f-1     :     0.004035
      f+2     :     0.006427
      f-2     :     0.006098
      f+3     :     0.006489
      f-3     :     0.008109
 78 C s       :     2.773011  s :     2.773011
      pz      :     1.029407  p :     3.029781
      px      :     1.000799
      py      :     0.999575
      dz2     :     0.060564  d :     0.412318
      dxz     :     0.067865
      dyz     :     0.097519
      dx2y2   :     0.084689
      dxy     :     0.101681
      f0      :     0.004480  f :     0.046440
      f+1     :     0.006179
      f-1     :     0.006449
      f+2     :     0.005738
      f-2     :     0.006152
      f+3     :     0.006930
      f-3     :     0.010512
 79 C s       :     2.765539  s :     2.765539
      pz      :     1.015761  p :     3.032308
      px      :     1.010952
      py      :     1.005596
      dz2     :     0.092477  d :     0.421763
      dxz     :     0.045834
      dyz     :     0.076827
      dx2y2   :     0.112378
      dxy     :     0.094246
      f0      :     0.006932  f :     0.048187
      f+1     :     0.002674
      f-1     :     0.005170
      f+2     :     0.008020
      f-2     :     0.007644
      f+3     :     0.009398
      f-3     :     0.008350
 80 H s       :     0.804711  s :     0.804711
      pz      :     0.027994  p :     0.069172
      px      :     0.018089
      py      :     0.023090
 81 H s       :     0.800574  s :     0.800574
      pz      :     0.026018  p :     0.066972
      px      :     0.017334
      py      :     0.023619
 82 H s       :     0.809591  s :     0.809591
      pz      :     0.020672  p :     0.063467
      px      :     0.029797
      py      :     0.012998
 83 H s       :     0.801650  s :     0.801650
      pz      :     0.033582  p :     0.064227
      px      :     0.014274
      py      :     0.016372
 84 H s       :     0.808445  s :     0.808445
      pz      :     0.016485  p :     0.068286
      px      :     0.025821
      py      :     0.025980
 85 H s       :     0.803327  s :     0.803327
      pz      :     0.035415  p :     0.066820
      px      :     0.015888
      py      :     0.015517
 86 H s       :     0.803323  s :     0.803323
      pz      :     0.030211  p :     0.070734
      px      :     0.018362
      py      :     0.022161
 87 H s       :     0.803985  s :     0.803985
      pz      :     0.018968  p :     0.063362
      px      :     0.024942
      py      :     0.019452
 88 H s       :     0.798246  s :     0.798246
      pz      :     0.035573  p :     0.064062
      px      :     0.014069
      py      :     0.014421
 89 H s       :     0.805742  s :     0.805742
      pz      :     0.020377  p :     0.072783
      px      :     0.035242
      py      :     0.017164


                      *****************************
                      * 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      6.1935     6.0000    -0.1935     3.9746     3.6665     0.3081
  1 C      6.2043     6.0000    -0.2043     3.9450     3.6313     0.3136
  2 C      6.2602     6.0000    -0.2602     3.9645     3.6435     0.3210
  3 C      6.1861     6.0000    -0.1861     3.9818     3.6643     0.3175
  4 C      6.2938     6.0000    -0.2938     3.9710     3.6385     0.3325
  5 H      0.8973     1.0000     0.1027     0.9828     0.9328     0.0500
  6 H      0.8758     1.0000     0.1242     0.9757     0.9280     0.0477
  7 H      0.8964     1.0000     0.1036     0.9786     0.9288     0.0498
  8 H      0.8840     1.0000     0.1160     0.9813     0.9320     0.0493
  9 H      0.8915     1.0000     0.1085     0.9712     0.9195     0.0517
 10 H      0.8739     1.0000     0.1261     0.9763     0.9273     0.0490
 11 H      0.8833     1.0000     0.1167     0.9817     0.9336     0.0481
 12 H      0.8790     1.0000     0.1210     0.9785     0.9279     0.0505
 13 H      0.8802     1.0000     0.1198     0.9723     0.9216     0.0507
 14 H      0.8899     1.0000     0.1101     0.9760     0.9206     0.0554
 15 C      6.1411     6.0000    -0.1411     3.9896     3.6801     0.3095
 16 C      6.2515     6.0000    -0.2515     3.9911     3.6687     0.3225
 17 C      6.2171     6.0000    -0.2171     3.9646     3.6576     0.3070
 18 C      6.2235     6.0000    -0.2235     4.0297     3.7064     0.3233
 19 C      6.1648     6.0000    -0.1648     3.9980     3.6910     0.3070
 20 H      0.9583     1.0000     0.0417     1.0298     0.9758     0.0540
 21 H      0.8910     1.0000     0.1090     0.9761     0.9237     0.0524
 22 H      0.8828     1.0000     0.1172     0.9730     0.9219     0.0510
 23 H      0.8943     1.0000     0.1057     0.9721     0.9166     0.0555
 24 H      0.8895     1.0000     0.1105     0.9808     0.9318     0.0490
 25 H      0.8969     1.0000     0.1031     0.9873     0.9380     0.0492
 26 H      0.8761     1.0000     0.1239     0.9736     0.9249     0.0487
 27 H      0.9243     1.0000     0.0757     0.9982     0.9420     0.0563
 28 H      0.8927     1.0000     0.1073     0.9836     0.9341     0.0496
 29 H      0.9102     1.0000     0.0898     0.9971     0.9457     0.0514
 30 C      6.2517     6.0000    -0.2517     3.9919     3.6660     0.3259
 31 C      6.1880     6.0000    -0.1880     3.9736     3.6517     0.3219
 32 C      6.2273     6.0000    -0.2273     4.0396     3.7266     0.3130
 33 C      6.2043     6.0000    -0.2043     4.0124     3.6968     0.3156
 34 C      6.1951     6.0000    -0.1951     3.9700     3.6528     0.3172
 35 H      0.8915     1.0000     0.1085     0.9734     0.9208     0.0526
 36 H      0.8890     1.0000     0.1110     0.9697     0.9186     0.0511
 37 H      0.8963     1.0000     0.1037     0.9860     0.9316     0.0544
 38 H      0.8871     1.0000     0.1129     0.9745     0.9232     0.0513
 39 H      0.8909     1.0000     0.1091     0.9763     0.9279     0.0484
 40 H      0.8852     1.0000     0.1148     0.9781     0.9286     0.0494
 41 H      0.8969     1.0000     0.1031     0.9782     0.9283     0.0499
 42 H      0.8827     1.0000     0.1173     0.9743     0.9251     0.0492
 43 H      0.9271     1.0000     0.0729     1.0027     0.9476     0.0551
 44 H      0.8884     1.0000     0.1116     0.9772     0.9275     0.0497
 45 C      6.2209     6.0000    -0.2209     3.9886     3.6694     0.3192
 46 C      6.2010     6.0000    -0.2010     3.9598     3.6469     0.3129
 47 C      6.2362     6.0000    -0.2362     3.9774     3.6621     0.3153
 48 C      6.2027     6.0000    -0.2027     3.9744     3.6627     0.3117
 49 C      6.2229     6.0000    -0.2229     3.9764     3.6574     0.3190
 50 H      0.8903     1.0000     0.1097     0.9778     0.9250     0.0528
 51 H      0.8907     1.0000     0.1093     0.9828     0.9324     0.0504
 52 H      0.8798     1.0000     0.1202     0.9763     0.9231     0.0532
 53 H      0.9030     1.0000     0.0970     0.9799     0.9295     0.0505
 54 H      0.9009     1.0000     0.0991     0.9751     0.9218     0.0533
 55 H      0.8875     1.0000     0.1125     0.9796     0.9285     0.0511
 56 H      0.8946     1.0000     0.1054     0.9854     0.9378     0.0476
 57 H      0.8873     1.0000     0.1127     0.9778     0.9264     0.0514
 58 H      0.8908     1.0000     0.1092     0.9816     0.9314     0.0503
 59 H      0.8911     1.0000     0.1089     0.9778     0.9242     0.0536
 60 C      6.1816     6.0000    -0.1816     3.9365     3.6234     0.3131
 61 C      6.2424     6.0000    -0.2424     4.0466     3.7318     0.3148
 62 C      6.1747     6.0000    -0.1747     3.9988     3.6944     0.3044
 63 C      6.2175     6.0000    -0.2175     3.9742     3.6576     0.3166
 64 C      6.3046     6.0000    -0.3046     3.9613     3.6395     0.3218
 65 H      0.8944     1.0000     0.1056     0.9772     0.9254     0.0518
 66 H      0.8861     1.0000     0.1139     0.9764     0.9257     0.0507
 67 H      0.8891     1.0000     0.1109     0.9754     0.9218     0.0536
 68 H      0.8858     1.0000     0.1142     0.9764     0.9275     0.0490
 69 H      0.8882     1.0000     0.1118     0.9790     0.9286     0.0504
 70 H      0.8934     1.0000     0.1066     0.9848     0.9352     0.0496
 71 H      0.8953     1.0000     0.1047     0.9764     0.9235     0.0529
 72 H      0.8789     1.0000     0.1211     0.9730     0.9208     0.0522
 73 H      0.8894     1.0000     0.1106     0.9694     0.9191     0.0503
 74 H      0.8786     1.0000     0.1214     0.9707     0.9201     0.0507
 75 C      6.2374     6.0000    -0.2374     3.9953     3.6781     0.3172
 76 C      6.2326     6.0000    -0.2326     3.9856     3.6599     0.3258
 77 C      6.2284     6.0000    -0.2284     3.9771     3.6572     0.3199
 78 C      6.2371     6.0000    -0.2371     4.0214     3.7050     0.3164
 79 C      6.1574     6.0000    -0.1574     3.9510     3.6416     0.3094
 80 H      0.8814     1.0000     0.1186     0.9744     0.9250     0.0494
 81 H      0.8895     1.0000     0.1105     0.9749     0.9236     0.0513
 82 H      0.8741     1.0000     0.1259     0.9730     0.9223     0.0507
 83 H      0.8933     1.0000     0.1067     0.9777     0.9252     0.0525
 84 H      0.8877     1.0000     0.1123     0.9781     0.9278     0.0503
 85 H      0.8900     1.0000     0.1100     0.9751     0.9234     0.0517
 86 H      0.8879     1.0000     0.1121     0.9739     0.9251     0.0488
 87 H      0.8865     1.0000     0.1135     0.9789     0.9276     0.0513
 88 H      0.9134     1.0000     0.0866     0.9915     0.9391     0.0524
 89 H      0.8990     1.0000     0.1010     0.9873     0.9366     0.0507

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9162 B(  0-C ,  4-C ) :   0.9012 B(  0-C ,  5-H ) :   0.9459 
B(  0-C ,  6-H ) :   0.9390 B(  1-C ,  2-C ) :   0.8827 B(  1-C ,  7-H ) :   0.9401 
B(  1-C ,  8-H ) :   0.9447 B(  2-C ,  3-C ) :   0.9191 B(  2-C ,  9-H ) :   0.9377 
B(  2-C , 10-H ) :   0.9425 B(  3-C ,  4-C ) :   0.9048 B(  3-C , 11-H ) :   0.9400 
B(  3-C , 12-H ) :   0.9396 B(  4-C , 13-H ) :   0.9346 B(  4-C , 14-H ) :   0.9239 
B( 15-C , 16-C ) :   0.9217 B( 15-C , 19-C ) :   0.9164 B( 15-C , 20-H ) :   0.9660 
B( 15-C , 21-H ) :   0.9220 B( 16-C , 17-C ) :   0.9020 B( 16-C , 22-H ) :   0.9374 
B( 16-C , 23-H ) :   0.9416 B( 17-C , 18-C ) :   0.9110 B( 17-C , 24-H ) :   0.9489 
B( 17-C , 25-H ) :   0.9483 B( 18-C , 19-C ) :   0.9180 B( 18-C , 26-H ) :   0.9396 
B( 18-C , 27-H ) :   0.9429 B( 19-C , 28-H ) :   0.9346 B( 19-C , 29-H ) :   0.9575 
B( 30-C , 31-C ) :   0.9112 B( 30-C , 34-C ) :   0.9100 B( 30-C , 35-H ) :   0.9309 
B( 30-C , 36-H ) :   0.9387 B( 31-C , 32-C ) :   0.9282 B( 31-C , 37-H ) :   0.9351 
B( 31-C , 38-H ) :   0.9326 B( 32-C , 33-C ) :   0.9352 B( 32-C , 39-H ) :   0.9425 
B( 32-C , 40-H ) :   0.9380 B( 33-C , 34-C ) :   0.9185 B( 33-C , 41-H ) :   0.9423 
B( 33-C , 42-H ) :   0.9367 B( 34-C , 43-H ) :   0.9376 B( 34-C , 44-H ) :   0.9370 
B( 45-C , 46-C ) :   0.9117 B( 45-C , 49-C ) :   0.9158 B( 45-C , 50-H ) :   0.9388 
B( 45-C , 51-H ) :   0.9357 B( 46-C , 47-C ) :   0.9101 B( 46-C , 52-H ) :   0.9210 
B( 46-C , 53-H ) :   0.9482 B( 47-C , 48-C ) :   0.9119 B( 47-C , 54-H ) :   0.9375 
B( 47-C , 55-H ) :   0.9377 B( 48-C , 49-C ) :   0.9095 B( 48-C , 56-H ) :   0.9514 
B( 48-C , 57-H ) :   0.9305 B( 49-C , 58-H ) :   0.9417 B( 49-C , 59-H ) :   0.9305 
B( 60-C , 61-C ) :   0.9217 B( 60-C , 64-C ) :   0.8828 B( 60-C , 65-H ) :   0.9386 
B( 60-C , 66-H ) :   0.9401 B( 61-C , 62-C ) :   0.9375 B( 61-C , 67-H ) :   0.9304 
B( 61-C , 68-H ) :   0.9483 B( 62-C , 63-C ) :   0.9318 B( 62-C , 69-H ) :   0.9386 
B( 62-C , 70-H ) :   0.9432 B( 63-C , 64-C ) :   0.9019 B( 63-C , 71-H ) :   0.9466 
B( 63-C , 72-H ) :   0.9259 B( 64-C , 73-H ) :   0.9450 B( 64-C , 74-H ) :   0.9376 
B( 75-C , 76-C ) :   0.9190 B( 75-C , 79-C ) :   0.9104 B( 75-C , 80-H ) :   0.9388 
B( 75-C , 81-H ) :   0.9410 B( 76-C , 77-C ) :   0.9100 B( 76-C , 82-H ) :   0.9270 
B( 76-C , 83-H ) :   0.9379 B( 77-C , 78-C ) :   0.9215 B( 77-C , 84-H ) :   0.9400 
B( 77-C , 85-H ) :   0.9422 B( 78-C , 79-C ) :   0.9137 B( 78-C , 86-H ) :   0.9424 
B( 78-C , 87-H ) :   0.9359 B( 79-C , 88-H ) :   0.9349 B( 79-C , 89-H ) :   0.9421 



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

Total time                : 1815.911 sec
Integral trafo            :   19.277 sec (  1.1%)
FC preparation            :   40.669 sec (  2.2%)
I/O of integrals          :    0.585 sec (  0.0%)
K(i,j) Operators          :  100.517 sec (  5.5%)
T(i,j) pair energies      :    9.223 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.827 sec (  0.0%)
Gamma(ia|P)               :   92.253 sec (  5.1%)
Gamma-Trafo               :    6.760 sec (  0.4%)
D(virtual)                :    2.746 sec (  0.2%)
D(internal)               :  281.810 sec ( 15.5%)
W(virtual)                :    5.481 sec (  0.3%)
W(internal)               :  545.077 sec ( 30.0%)
L(virtual)                :   92.513 sec (  5.1%)
L(internal)               :    3.341 sec (  0.2%)
G(D)                      :   22.934 sec (  1.3%)
G(Z)                      :   23.836 sec (  1.3%)
Z-Vector Solution         :   59.076 sec (  3.3%)
3-Index Derivative        :  124.634 sec (  6.9%)
2-Index Derivative        :    1.211 sec (  0.1%)
Separable Gradient (RIJ)  :   24.782 sec (  1.4%)
Separable Gradient (COSX) :  187.990 sec ( 10.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.267060179 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00770218   0.03013886   0.01547113
  1:   0.02146658  -0.01772198  -0.01301759
  2:   0.00458448  -0.02276010  -0.02197082
  3:  -0.02828790  -0.00982923   0.01661228
  4:   0.01266914   0.02588373  -0.00175178
  5:  -0.01822566  -0.01625805   0.03343639
  6:   0.00591968  -0.01668415  -0.01241977
  7:  -0.01713161  -0.00186260  -0.00489412
  8:  -0.01586211  -0.00606162   0.00995872
  9:   0.01536542   0.00367314   0.00296991
 10:   0.00273657   0.01854957   0.01384335
 11:   0.02138754   0.00801175  -0.00985610
 12:   0.01579402  -0.00027854   0.00369553
 13:  -0.00020012  -0.00287517  -0.02158614
 14:  -0.02816671   0.00701888  -0.01383779
 15:  -0.03428990   0.03666415   0.01391847
 16:  -0.03729525  -0.00986471  -0.05179350
 17:   0.03645249   0.03755647  -0.00050141
 18:   0.00925951  -0.03706425  -0.00083157
 19:  -0.00781516  -0.00111852   0.02481952
 20:  -0.00204637  -0.00958236  -0.02872885
 21:   0.00136748  -0.01888743   0.00362658
 22:   0.00887695   0.01902771  -0.00483064
 23:   0.01450822   0.01052234   0.01603073
 24:  -0.00522070   0.00794702   0.02904608
 25:   0.01204998  -0.05288889  -0.00907325
 26:  -0.00074481   0.01982122   0.01422279
 27:  -0.01723078   0.00667936  -0.00423023
 28:   0.00503364   0.01099545   0.01229720
 29:   0.01699654  -0.01724894  -0.01183251
 30:   0.01701463   0.01970632   0.01915366
 31:  -0.00613784  -0.03784608  -0.00626116
 32:   0.04309043   0.02388454  -0.02260764
 33:  -0.00870467  -0.01421647  -0.01874166
 34:   0.00382402  -0.02124690   0.01591373
 35:  -0.01534793   0.00626513  -0.00641042
 36:  -0.00176691  -0.01397680  -0.00492251
 37:   0.00715471   0.01365748   0.01604641
 38:  -0.00738999   0.00899767  -0.00423548
 39:  -0.02802205  -0.00353482  -0.00653267
 40:   0.00788949  -0.00919649   0.00778553
 41:  -0.02508419   0.01624773  -0.00445611
 42:   0.01670588   0.00060990   0.01150717
 43:  -0.00484145   0.00105561   0.00747012
 44:   0.00562042   0.01207843   0.00056932
 45:  -0.00848025   0.00587518  -0.00388879
 46:  -0.00224797   0.00470898   0.02899715
 47:   0.04250310  -0.01844911  -0.01350601
 48:  -0.04841567  -0.01062963  -0.00003638
 49:  -0.03114880  -0.00311674  -0.01308429
 50:   0.02554418  -0.00412832   0.01160237
 51:  -0.00880903   0.00064718   0.01275574
 52:  -0.00903597   0.02810289  -0.02252293
 53:  -0.02439247  -0.01079494   0.00364593
 54:  -0.00620935   0.00558326  -0.00708614
 55:  -0.00152744   0.00243440  -0.00702532
 56:   0.04006075  -0.00374924  -0.01609282
 57:   0.01003111  -0.00351937   0.01191483
 58:  -0.00715401   0.01193382  -0.00231208
 59:   0.02893581  -0.00572177   0.01638967
 60:   0.01287935   0.02041603   0.02915506
 61:   0.02472916  -0.02171446  -0.02718986
 62:  -0.00474428  -0.01753964  -0.00582650
 63:   0.00138585   0.04790926  -0.01164796
 64:  -0.01029376   0.00052084   0.00435633
 65:   0.00835431  -0.00253204  -0.00140319
 66:  -0.00045022   0.00161492   0.00920244
 67:  -0.01857927   0.02152894   0.00863100
 68:  -0.01502169  -0.00978980   0.00297879
 69:  -0.00421574  -0.00913613   0.00441531
 70:  -0.01817479  -0.00431680  -0.01231975
 71:  -0.00733098   0.00347813   0.00076151
 72:   0.00963622  -0.02619850  -0.00433504
 73:   0.01931682   0.00307517  -0.01481196
 74:  -0.00074529  -0.00974265   0.01420831
 75:   0.03223556  -0.00127507  -0.01613860
 76:  -0.02929108  -0.01438950   0.02314803
 77:   0.00699977   0.00815073   0.00974211
 78:   0.01202561  -0.00115548   0.02333432
 79:   0.02272535   0.00141985  -0.02736494
 80:  -0.00315840   0.00203961   0.01482625
 81:  -0.00487182   0.00629035  -0.00610830
 82:  -0.01963687  -0.00289919  -0.00240147
 83:   0.00253129  -0.00187786  -0.00901013
 84:   0.00512180  -0.00668336  -0.00830362
 85:  -0.00359664   0.00454259   0.00452067
 86:   0.00137008  -0.00456562  -0.02464602
 87:   0.00845300   0.00704447   0.00217151
 88:  -0.00416688  -0.00484240   0.00779171
 89:  -0.02732692   0.00705916   0.00989104

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.271042
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.267060178938
-------------------------   --------------------


                            ***************************************
                            *     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  = (27.644758, 39.339738 30.040045)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04876      -0.05810      -0.31644
Nuclear contribution   :     -0.00803       0.12050       0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.04072       0.06240       0.07720
                        -----------------------------------------
Magnitude (a.u.)       :      0.10729
Magnitude (Debye)      :      0.27272



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003988     0.001995     0.001825 
Rotational constants in MHz :   119.566521    59.811304    54.723979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.048446     0.091592     0.027857 
x,y,z [Debye]:     0.123141     0.232809     0.070808 

 

                         *** 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  = (27.644758, 39.339738 30.040045)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04949      -0.05715      -0.31533
Nuclear contribution   :     -0.00803       0.12050       0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.04146       0.06335       0.07830
                        -----------------------------------------
Magnitude (a.u.)       :      0.10892
Magnitude (Debye)      :      0.27685



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003988     0.001995     0.001825 
Rotational constants in MHz :   119.566521    59.811304    54.723979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.049247     0.092982     0.028158 
x,y,z [Debye]:     0.125175     0.236341     0.071572 

 

                           *** 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  = (27.644758, 39.339738 30.040045)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04573      -0.05243      -0.30686
Nuclear contribution   :     -0.00803       0.12050       0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.03769       0.06807       0.08678
                        -----------------------------------------
Magnitude (a.u.)       :      0.11655
Magnitude (Debye)      :      0.29625



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003988     0.001995     0.001825 
Rotational constants in MHz :   119.566521    59.811304    54.723979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.049584     0.098878     0.036722 
x,y,z [Debye]:     0.126033     0.251329     0.093339 

 

Timings for individual modules:

Sum of individual times         ...     2076.958 sec (=  34.616 min)
GTO integral calculation        ...        8.464 sec (=   0.141 min)   0.4 %
SCF iterations                  ...      248.927 sec (=   4.149 min)  12.0 %
MP2 module                      ...     1819.568 sec (=  30.326 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 43 seconds 383 msec
