
                                 *****************
                                 * 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  13.55  21.51  23.89  #1
| 14>   C  13.32  22.42  22.66  #2
| 15>   C  14.27  21.97  21.53  #3
| 16>   C  15.28  21  22.14  #4
| 17>   C  14.77  20.64  23.54  #5
| 18>   H  12.65  21  24.3  #6
| 19>   H  13.92  22.2  24.68  #7
| 20>   H  13.52  23.45  22.89  #8
| 21>   H  12.3  22.47  22.2  #9
| 22>   H  14.88  22.8  21.18  #10
| 23>   H  13.71  21.44  20.72  #11
| 24>   H  16.33  21.33  22.05  #12
| 25>   H  15.22  20.11  21.53  #13
| 26>   H  15.46  20.76  24.39  #14
| 27>   H  14.45  19.57  23.65  #15
| 28>   C  20.26  21.91  19.49  #16
| 29>   C  19.12  22.24  18.46  #17
| 30>   C  17.87  21.49  18.95  #18
| 31>   C  18.37  20.43  19.88  #19
| 32>   C  19.8  20.84  20.4  #20
| 33>   H  20.5  22.85  20.06  #21
| 34>   H  21.14  21.7  18.99  #22
| 35>   H  19.3  21.78  17.43  #23
| 36>   H  18.83  23.27  18.36  #24
| 37>   H  17.29  21.07  18.11  #25
| 38>   H  17.07  22.17  19.31  #26
| 39>   H  18.38  19.51  19.34  #27
| 40>   H  17.78  20.28  20.8  #28
| 41>   H  20.46  19.98  20.37  #29
| 42>   H  19.52  21.21  21.41  #30
| 43>   C  18.5  21.09  26.06  #31
| 44>   C  19.64  21.37  27.18  #32
| 45>   C  19.22  20.45  28.41  #33
| 46>   C  17.79  19.86  28.11  #34
| 47>   C  17.26  20.51  26.76  #35
| 48>   H  18.9  20.48  25.27  #36
| 49>   H  18.14  22.05  25.6  #37
| 50>   H  19.83  22.42  27.47  #38
| 51>   H  20.65  21.09  26.85  #39
| 52>   H  19.2  20.98  29.36  #40
| 53>   H  19.96  19.68  28.39  #41
| 54>   H  17.17  20.02  28.95  #42
| 55>   H  17.84  18.76  27.98  #43
| 56>   H  16.56  21.3  26.95  #44
| 57>   H  16.84  19.76  26.07  #45
| 58>   C  13.11  28.08  25.68  #46
| 59>   C  13.51  26.73  26.25  #47
| 60>   C  12.9  25.64  25.28  #48
| 61>   C  11.69  26.25  24.55  #49
| 62>   C  11.89  27.78  24.76  #50
| 63>   H  13.94  28.41  25.05  #51
| 64>   H  12.92  28.93  26.34  #52
| 65>   H  13.21  26.48  27.29  #53
| 66>   H  14.59  26.65  26.25  #54
| 67>   H  12.58  24.85  25.89  #55
| 68>   H  13.67  25.21  24.7  #56
| 69>   H  10.75  25.93  24.83  #57
| 70>   H  11.67  26.14  23.51  #58
| 71>   H  11  28.2  25.21  #59
| 72>   H  12  28.33  23.73  #60
| 73>   C  10.72  19.96  21.52  #61
| 74>   C  9.44  19.15  21.51  #62
| 75>   C  9.82  17.77  20.96  #63
| 76>   C  11.34  17.82  20.8  #64
| 77>   C  11.9  19.18  20.91  #65
| 78>   H  11.02  20.13  22.54  #66
| 79>   H  10.56  20.94  20.99  #67
| 80>   H  8.76  19.72  20.85  #68
| 81>   H  8.98  19.01  22.55  #69
| 82>   H  9.35  17.53  20.03  #70
| 83>   H  9.58  17.06  21.72  #71
| 84>   H  11.61  17.27  19.82  #72
| 85>   H  11.77  17.08  21.53  #73
| 86>   H  12.19  19.66  19.99  #74
| 87>   H  12.77  19.2  21.59  #75
| 88>   C  14.68  17.68  27.29  #76
| 89>   C  13.69  18.69  26.76  #77
| 90>   C  12.29  18.29  27.07  #78
| 91>   C  12.35  17  27.89  #79
| 92>   C  13.86  16.64  27.92  #80
| 93>   H  15.48  18.01  27.98  #81
| 94>   H  15.28  17.26  26.53  #82
| 95>   H  13.78  18.75  25.63  #83
| 96>   H  13.93  19.63  27.2  #84
| 97>   H  11.6  18.15  26.17  #85
| 98>   H  11.73  19.02  27.7  #86
| 99>   H  11.74  16.24  27.24  #87
|100>   H  11.9  16.99  28.93  #88
|101>   H  14.07  15.79  27.3  #89
|102>   H  14.22  16.48  28.98  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     13.550000   21.510000   23.890000
  C     13.320000   22.420000   22.660000
  C     14.270000   21.970000   21.530000
  C     15.280000   21.000000   22.140000
  C     14.770000   20.640000   23.540000
  H     12.650000   21.000000   24.300000
  H     13.920000   22.200000   24.680000
  H     13.520000   23.450000   22.890000
  H     12.300000   22.470000   22.200000
  H     14.880000   22.800000   21.180000
  H     13.710000   21.440000   20.720000
  H     16.330000   21.330000   22.050000
  H     15.220000   20.110000   21.530000
  H     15.460000   20.760000   24.390000
  H     14.450000   19.570000   23.650000
  C     20.260000   21.910000   19.490000
  C     19.120000   22.240000   18.460000
  C     17.870000   21.490000   18.950000
  C     18.370000   20.430000   19.880000
  C     19.800000   20.840000   20.400000
  H     20.500000   22.850000   20.060000
  H     21.140000   21.700000   18.990000
  H     19.300000   21.780000   17.430000
  H     18.830000   23.270000   18.360000
  H     17.290000   21.070000   18.110000
  H     17.070000   22.170000   19.310000
  H     18.380000   19.510000   19.340000
  H     17.780000   20.280000   20.800000
  H     20.460000   19.980000   20.370000
  H     19.520000   21.210000   21.410000
  C     18.500000   21.090000   26.060000
  C     19.640000   21.370000   27.180000
  C     19.220000   20.450000   28.410000
  C     17.790000   19.860000   28.110000
  C     17.260000   20.510000   26.760000
  H     18.900000   20.480000   25.270000
  H     18.140000   22.050000   25.600000
  H     19.830000   22.420000   27.470000
  H     20.650000   21.090000   26.850000
  H     19.200000   20.980000   29.360000
  H     19.960000   19.680000   28.390000
  H     17.170000   20.020000   28.950000
  H     17.840000   18.760000   27.980000
  H     16.560000   21.300000   26.950000
  H     16.840000   19.760000   26.070000
  C     13.110000   28.080000   25.680000
  C     13.510000   26.730000   26.250000
  C     12.900000   25.640000   25.280000
  C     11.690000   26.250000   24.550000
  C     11.890000   27.780000   24.760000
  H     13.940000   28.410000   25.050000
  H     12.920000   28.930000   26.340000
  H     13.210000   26.480000   27.290000
  H     14.590000   26.650000   26.250000
  H     12.580000   24.850000   25.890000
  H     13.670000   25.210000   24.700000
  H     10.750000   25.930000   24.830000
  H     11.670000   26.140000   23.510000
  H     11.000000   28.200000   25.210000
  H     12.000000   28.330000   23.730000
  C     10.720000   19.960000   21.520000
  C      9.440000   19.150000   21.510000
  C      9.820000   17.770000   20.960000
  C     11.340000   17.820000   20.800000
  C     11.900000   19.180000   20.910000
  H     11.020000   20.130000   22.540000
  H     10.560000   20.940000   20.990000
  H      8.760000   19.720000   20.850000
  H      8.980000   19.010000   22.550000
  H      9.350000   17.530000   20.030000
  H      9.580000   17.060000   21.720000
  H     11.610000   17.270000   19.820000
  H     11.770000   17.080000   21.530000
  H     12.190000   19.660000   19.990000
  H     12.770000   19.200000   21.590000
  C     14.680000   17.680000   27.290000
  C     13.690000   18.690000   26.760000
  C     12.290000   18.290000   27.070000
  C     12.350000   17.000000   27.890000
  C     13.860000   16.640000   27.920000
  H     15.480000   18.010000   27.980000
  H     15.280000   17.260000   26.530000
  H     13.780000   18.750000   25.630000
  H     13.930000   19.630000   27.200000
  H     11.600000   18.150000   26.170000
  H     11.730000   19.020000   27.700000
  H     11.740000   16.240000   27.240000
  H     11.900000   16.990000   28.930000
  H     14.070000   15.790000   27.300000
  H     14.220000   16.480000   28.980000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   25.605789   40.648009   45.145557
   1 C     6.0000    0    12.011   25.171152   42.367660   42.821194
   2 C     6.0000    0    12.011   26.966392   41.517283   40.685804
   3 C     6.0000    0    12.011   28.875015   39.684249   41.838537
   4 C     6.0000    0    12.011   27.911255   39.003947   44.484153
   5 H     1.0000    0     1.008   23.905036   39.684249   45.920345
   6 H     1.0000    0     1.008   26.304988   41.951920   46.638441
   7 H     1.0000    0     1.008   25.549097   44.314078   43.255831
   8 H     1.0000    0     1.008   23.243631   42.462146   41.951920
   9 H     1.0000    0     1.008   28.119125   43.085756   40.024400
  10 H     1.0000    0     1.008   25.908145   40.515728   39.155125
  11 H     1.0000    0     1.008   30.859228   40.307858   41.668461
  12 H     1.0000    0     1.008   28.761632   38.002393   40.685804
  13 H     1.0000    0     1.008   29.215166   39.230715   46.090420
  14 H     1.0000    0     1.008   27.306543   36.981940   44.692023
  15 C     6.0000    0    12.011   38.285851   41.403900   36.830762
  16 C     6.0000    0    12.011   36.131564   42.027509   34.884344
  17 C     6.0000    0    12.011   33.769406   40.610215   35.810310
  18 C     6.0000    0    12.011   34.714269   38.607105   37.567756
  19 C     6.0000    0    12.011   37.416577   39.381893   38.550413
  20 H     1.0000    0     1.008   38.739386   43.180242   37.907906
  21 H     1.0000    0     1.008   39.948810   41.007057   35.885899
  22 H     1.0000    0     1.008   36.471714   41.158235   32.937927
  23 H     1.0000    0     1.008   35.583543   43.973927   34.695372
  24 H     1.0000    0     1.008   32.673365   39.816530   34.222940
  25 H     1.0000    0     1.008   32.257625   41.895228   36.490612
  26 H     1.0000    0     1.008   34.733166   36.868557   36.547303
  27 H     1.0000    0     1.008   33.599331   38.323646   39.306304
  28 H     1.0000    0     1.008   38.663797   37.756728   38.493721
  29 H     1.0000    0     1.008   36.887454   40.081091   40.459037
  30 C     6.0000    0    12.011   34.959933   39.854324   49.246263
  31 C     6.0000    0    12.011   37.114221   40.383447   51.362756
  32 C     6.0000    0    12.011   36.320536   38.644899   53.687119
  33 C     6.0000    0    12.011   33.618228   37.529961   53.120202
  34 C     6.0000    0    12.011   32.616673   38.758283   50.569071
  35 H     1.0000    0     1.008   35.715824   38.701591   47.753379
  36 H     1.0000    0     1.008   34.279632   41.668461   48.376989
  37 H     1.0000    0     1.008   37.473269   42.367660   51.910777
  38 H     1.0000    0     1.008   39.022845   39.854324   50.739147
  39 H     1.0000    0     1.008   36.282742   39.646454   55.482359
  40 H     1.0000    0     1.008   37.718934   37.189810   53.649325
  41 H     1.0000    0     1.008   32.446598   37.832317   54.707572
  42 H     1.0000    0     1.008   33.712714   35.451262   52.874537
  43 H     1.0000    0     1.008   31.293865   40.251167   50.928119
  44 H     1.0000    0     1.008   31.822988   37.340988   49.265160
  45 C     6.0000    0    12.011   24.774310   53.063510   48.528167
  46 C     6.0000    0    12.011   25.530200   50.512380   49.605311
  47 C     6.0000    0    12.011   24.377467   48.452578   47.772277
  48 C     6.0000    0    12.011   22.090899   49.605311   46.392777
  49 C     6.0000    0    12.011   22.468844   52.496592   46.789619
  50 H     1.0000    0     1.008   26.342782   53.687119   47.337640
  51 H     1.0000    0     1.008   24.415262   54.669777   49.775386
  52 H     1.0000    0     1.008   24.963282   50.039948   51.570626
  53 H     1.0000    0     1.008   27.571104   50.361201   49.605311
  54 H     1.0000    0     1.008   23.772755   46.959694   48.925010
  55 H     1.0000    0     1.008   25.832556   47.639996   46.676236
  56 H     1.0000    0     1.008   20.314556   49.000599   46.921900
  57 H     1.0000    0     1.008   22.053104   49.397441   44.427461
  58 H     1.0000    0     1.008   20.786987   53.290277   47.639996
  59 H     1.0000    0     1.008   22.676714   53.535941   44.843201
  60 C     6.0000    0    12.011   20.257864   37.718934   40.666906
  61 C     6.0000    0    12.011   17.839015   36.188255   40.648009
  62 C     6.0000    0    12.011   18.557111   33.580433   39.608660
  63 C     6.0000    0    12.011   21.429494   33.674920   39.306304
  64 C     6.0000    0    12.011   22.487741   36.244947   39.514173
  65 H     1.0000    0     1.008   20.824782   38.040187   42.594427
  66 H     1.0000    0     1.008   19.955508   39.570865   39.665352
  67 H     1.0000    0     1.008   16.554001   37.265399   39.400790
  68 H     1.0000    0     1.008   16.969741   35.923694   42.613324
  69 H     1.0000    0     1.008   17.668939   33.126899   37.851214
  70 H     1.0000    0     1.008   18.103576   32.238728   41.044852
  71 H     1.0000    0     1.008   21.939720   32.635570   37.454372
  72 H     1.0000    0     1.008   22.242077   32.276522   40.685804
  73 H     1.0000    0     1.008   23.035762   37.152016   37.775625
  74 H     1.0000    0     1.008   24.131803   36.282742   40.799187
  75 C     6.0000    0    12.011   27.741180   33.410358   51.570626
  76 C     6.0000    0    12.011   25.870351   35.318981   50.569071
  77 C     6.0000    0    12.011   23.224734   34.563091   51.154886
  78 C     6.0000    0    12.011   23.338118   32.125344   52.704462
  79 C     6.0000    0    12.011   26.191604   31.445043   52.761154
  80 H     1.0000    0     1.008   29.252961   34.033968   52.874537
  81 H     1.0000    0     1.008   28.875015   32.616673   50.134434
  82 H     1.0000    0     1.008   26.040426   35.432365   48.433681
  83 H     1.0000    0     1.008   26.323885   37.095324   51.400551
  84 H     1.0000    0     1.008   21.920823   34.298529   49.454133
  85 H     1.0000    0     1.008   22.166488   35.942591   52.345414
  86 H     1.0000    0     1.008   22.185385   30.689152   51.476140
  87 H     1.0000    0     1.008   22.487741   32.106447   54.669777
  88 H     1.0000    0     1.008   26.588447   29.838776   51.589523
  89 H     1.0000    0     1.008   26.871906   31.142687   54.764263

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.547223319369     0.00000000     0.00000000
 C      2   1   0     1.543340532741   108.60656902     0.00000000
 C      3   2   1     1.527448853481   107.44455560   348.16624518
 C      4   3   2     1.532873119342   107.09073994    11.63758317
 H      1   2   3     1.112744355187   116.24730903   234.55878006
 H      1   2   3     1.112249971904   104.43196321   116.99687696
 H      2   1   3     1.074150827398   111.47379989   240.18092283
 H      2   1   3     1.120044641967   119.21739093   121.21086103
 H      3   2   1     1.087887861868   110.99294054   235.05420473
 H      3   2   1     1.118302284716   111.11686232   106.86927754
 H      4   3   2     1.104309739158   113.97866402   239.98873912
 H      4   3   2     1.080647953776   105.12165458   125.97822970
 H      5   4   3     1.101362792181   118.08901521   232.36590143
 H      5   4   3     1.122229922966   114.09909542   112.65541250
 C     12   4   3     4.725981379566   150.63313905   282.70856191
 C     16  12   4     1.571432467528    77.14732972    37.41530383
 C     17  16  12     1.537888162384   106.16459249   334.67642555
 C     18  17  16     1.496161755961   105.77935900   341.08227080
 C     16  12   4     1.478039241698    47.06597154   265.01495231
 H     16  12   4     1.125211091307    90.31461662   145.96261181
 H     16  12   4     1.033682736627   160.91320550   282.75946069
 H     17  16  12     1.142322196230   113.08690576   222.87434195
 H     17  16  12     1.074709263010   117.25867861    93.01023514
 H     18  17  16     1.103811578124   111.72690415   218.62793705
 H     18  17  16     1.109954954041   112.97911513   111.93044464
 H     19  18  17     1.066817697641   107.42601360   259.31509752
 H     19  18  17     1.103177229642   115.84771709   138.45424740
 H     20  16  12     1.084481442903   111.57043516   171.95864326
 H     20  16  12     1.111485492483   113.38319773   305.52989072
 C     14   5   4     3.484164175236   157.95184975   339.99228002
 C     31  14   5     1.622467256989   163.79691996   166.15943847
 C     32  31  14     1.592388143638   104.36990283    55.54207752
 C     33  32  31     1.575753787874   107.97625542   351.07810617
 C     31  14   5     1.537530487503    58.58813406   205.94700799
 H     31  14   5     1.075267408601    85.33644524   328.91479297
 H     31  14   5     1.123743743030    66.74591711    80.38459841
 H     32  31  14     1.105757658802   117.75222530   289.29180503
 H     32  31  14     1.098817546274   113.23784310   174.06980548
 H     33  32  31     1.088025734990   113.44388673   229.67345955
 H     33  32  31     1.068129205668   102.66784708   108.18896347
 H     34  33  32     1.056219674121   108.93968821   229.73958935
 H     34  33  32     1.108783116755   110.66213102   113.98722660
 H     35  31  14     1.072473775903   109.21882753   287.56802040
 H     35  31  14     1.102270384252   106.19905079    47.70282663
 C      8   2   1     5.421171460118   156.21578737   307.90365793
 C     46   8   2     1.519012837339    54.13843760    55.15332107
 C     47  46   8     1.581486642372   106.30881627   336.00696973
 C     48  47  46     1.539188097667   108.72142472   335.52904367
 C     46   8   2     1.557176932786    65.83613474   282.96271152
 H     46   8   2     1.093023330035    84.47892804   170.16057421
 H     46   8   2     1.092794582710   171.21967845   358.79343254
 H     47  46   8     1.110900535602   118.69753079   213.71330271
 H     47  46   8     1.082958909654   109.16330730    94.02935653
 H     48  47  46     1.048141211860   106.27698492   217.68087906
 H     48  47  46     1.055556725146   109.65882514   106.28704345
 H     49  48  47     1.031697630122   117.68539798   252.68405734
 H     49  48  47     1.045992351788   116.41774973   130.14842701
 H     50  46   8     1.082127534074   108.89922401   149.05003055
 H     50  46   8     1.172817121294   110.79576876   264.16060914
 C      9   2   1     3.042844064358   121.85878320   311.16677366
 C     61   9   2     1.514793715329   151.80328005   134.87842124
 C     62  61   9     1.533394926299   105.91420521   185.64607243
 C     63  62  61     1.529215485143   104.73954265     5.01749235
 C     64  63  62     1.474889826394   113.56238751   347.13910001
 H     61   9   2     1.076707945545    60.88115295    59.29274061
 H     61   9   2     1.125566524022    57.37316199   205.37811156
 H     62  61   9     1.105848090833   104.35450986    65.33685627
 H     62  61   9     1.145774846992   113.49014126   304.40845426
 H     63  62  61     1.069298835686   113.89260808   243.95143193
 H     63  62  61     1.067379969833   106.70996758   120.11609272
 H     64  63  62     1.155768142838   107.77986024   219.30259593
 H     64  63  62     1.124899995555   106.89059695   114.25019079
 H     65  64  63     1.077450694928   116.69910053   256.45237495
 H     65  64  63     1.104400289750   111.20607585   132.25066880
 C     45  35  31     3.237344590865   117.09675911   164.79541785
 C     76  45  35     1.510331089530    82.84502390    94.62013927
 C     77  76  45     1.488657112971   111.32676888   181.63446596
 C     78  77  76     1.529738539751   107.53735581     2.57376159
 C     76  45  35     1.466594695204   172.11647560   281.59839794
 H     76  45  35     1.106797181059    63.96655815   326.70573392
 H     76  45  35     1.055461984157    66.73536180   213.14143362
 H     77  76  45     1.135165186217   109.43252678    63.29079351
 H     77  76  45     1.065269918847   107.30561391   303.62431594
 H     78  77  76     1.142672306482   115.89923301   239.01315382
 H     78  77  76     1.115078472575   114.45911142   119.54647964
 H     79  78  77     1.171409407509   103.25277022   238.89860727
 H     79  78  77     1.133225485065   118.93440942   120.30934802
 H     80  76  82     1.072846680565   101.77915060   353.58697231
 H     80  76  82     1.130840395458   108.96530208   111.51655945

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.923828341624     0.00000000     0.00000000
 C      2   1   0     2.916490938260   108.60656902     0.00000000
 C      3   2   1     2.886460016651   107.44455560   348.16624518
 C      4   3   2     2.896710393605   107.09073994    11.63758317
 H      1   2   3     2.102782088370   116.24730903   234.55878006
 H      1   2   3     2.101847839360   104.43196321   116.99687696
 H      2   1   3     2.029850890307   111.47379989   240.18092283
 H      2   1   3     2.116577631084   119.21739093   121.21086103
 H      3   2   1     2.055810123348   110.99294054   235.05420473
 H      3   2   1     2.113285053051   111.11686232   106.86927754
 H      4   3   2     2.086842974031   113.97866402   239.98873912
 H      4   3   2     2.042128679819   105.12165458   125.97822970
 H      5   4   3     2.081274051312   118.08901521   232.36590143
 H      5   4   3     2.120707213697   114.09909542   112.65541250
 C     12   4   3     8.930810521390   150.63313905   282.70856191
 C     16  12   4     2.969577001579    77.14732972    37.41530383
 C     17  16  12     2.906187451505   106.16459249   334.67642555
 C     18  17  16     2.827335970813   105.77935900   341.08227080
 C     16  12   4     2.793089381998    47.06597154   265.01495231
 H     16  12   4     2.126340805421    90.31461662   145.96261181
 H     16  12   4     1.953377281587   160.91320550   282.75946069
 H     17  16  12     2.158676107574   113.08690576   222.87434195
 H     17  16  12     2.030906180678   117.25867861    93.01023514
 H     18  17  16     2.085901586105   111.72690415   218.62793705
 H     18  17  16     2.097510884127   112.97911513   111.93044464
 H     19  18  17     2.015993283362   107.42601360   259.31509752
 H     19  18  17     2.084702841201   115.84771709   138.45424740
 H     20  16  12     2.049372924406   111.57043516   171.95864326
 H     20  16  12     2.100403182619   113.38319773   305.52989072
 C     14   5   4     6.584116096816   157.95184975   339.99228002
 C     31  14   5     3.066018776963   163.79691996   166.15943847
 C     32  31  14     3.009177490380   104.36990283    55.54207752
 C     33  32  31     2.977743113571   107.97625542   351.07810617
 C     31  14   5     2.905511543934    58.58813406   205.94700799
 H     31  14   5     2.031960922988    85.33644524   328.91479297
 H     31  14   5     2.123567919035    66.74591711    80.38459841
 H     32  31  14     2.089579145622   117.75222530   289.29180503
 H     32  31  14     2.076464233606   113.23784310   174.06980548
 H     33  32  31     2.056070665789   113.44388673   229.67345955
 H     33  32  31     2.018471674355   102.66784708   108.18896347
 H     34  33  32     1.995965921348   108.93968821   229.73958935
 H     34  33  32     2.095296432582   110.66213102   113.98722660
 H     35  31  14     2.026681722269   109.21882753   287.56802040
 H     35  31  14     2.082989151769   106.19905079    47.70282663
 C      8   2   1    10.244529384653   156.21578737   307.90365793
 C     46   8   2     2.870518256481    54.13843760    55.15332107
 C     47  46   8     2.988576638537   106.30881627   336.00696973
 C     48  47  46     2.908643973182   108.72142472   335.52904367
 C     46   8   2     2.942637945025    65.83613474   282.96271152
 H     46   8   2     2.065514751752    84.47892804   170.16057421
 H     46   8   2     2.065082481954   171.21967845   358.79343254
 H     47  46   8     2.099297774314   118.69753079   213.71330271
 H     47  46   8     2.046495753537   109.16330730    94.02935653
 H     48  47  46     1.980699840092   106.27698492   217.68087906
 H     48  47  46     1.994713129344   109.65882514   106.28704345
 H     49  48  47     1.949625973947   117.68539798   252.68405734
 H     49  48  47     1.976639083056   116.41774973   130.14842701
 H     50  46   8     2.044924681374   108.89922401   149.05003055
 H     50  46   8     2.216303164419   110.79576876   264.16060914
 C      9   2   1     5.750141949865   121.85878320   311.16677366
 C     61   9   2     2.862545271357   151.80328005   134.87842124
 C     62  61   9     2.897696465850   105.91420521   185.64607243
 C     63  62  61     2.889798466671   104.73954265     5.01749235
 C     64  63  62     2.787137849591   113.56238751   347.13910001
 H     61   9   2     2.034683143297    60.88115295    59.29274061
 H     61   9   2     2.127012475912    57.37316199   205.37811156
 H     62  61   9     2.089750037395   104.35450986    65.33685627
 H     62  61   9     2.165200671951   113.49014126   304.40845426
 H     63  62  61     2.020681954768   113.89260808   243.95143193
 H     63  62  61     2.017055823817   106.70996758   120.11609272
 H     64  63  62     2.184085264275   107.77986024   219.30259593
 H     64  63  62     2.125752919648   106.89059695   114.25019079
 H     65  64  63     2.036086736216   116.69910053   256.45237495
 H     65  64  63     2.087014089851   111.20607585   132.25066880
 C     45  35  31     6.117694677865   117.09675911   164.79541785
 C     76  45  35     2.854112130758    82.84502390    94.62013927
 C     77  76  45     2.813154250830   111.32676888   181.63446596
 C     78  77  76     2.890786896634   107.53735581     2.57376159
 C     76  45  35     2.771462323397   172.11647560   281.59839794
 H     76  45  35     2.091543557997    63.96655815   326.70573392
 H     76  45  35     1.994534094821    66.73536180   213.14143362
 H     77  76  45     2.145151318713   109.43252678    63.29079351
 H     77  76  45     2.013068405325   107.30561391   303.62431594
 H     78  77  76     2.159337720066   115.89923301   239.01315382
 H     78  77  76     2.107192930998   114.45911142   119.54647964
 H     79  78  77     2.213642970890   103.25277022   238.89860727
 H     79  78  77     2.141485814752   118.93440942   120.30934802
 H     80  76  82     2.027386409955   101.77915060   353.58697231
 H     80  76  82     2.136978648591   108.96530208   111.51655945

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     76086
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    137565
          la=0 lb=0:  26814 shell pairs
          la=1 lb=0:  24242 shell pairs
          la=1 lb=1:   5506 shell pairs
          la=2 lb=0:   8672 shell pairs
          la=2 lb=1:   3840 shell pairs
          la=2 lb=2:    664 shell pairs
          la=3 lb=0:   3938 shell pairs
          la=3 lb=1:   1724 shell pairs
          la=3 lb=2:    560 shell pairs
          la=3 lb=3:    126 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2844.082943635182 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.6 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            ....   2844.0829436352 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.911e-05
Time for diagonalization                   ...    0.260 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.504 sec

Time for model grid setup =    1.082 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 (   1.2 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                  ...    46984
Total number of batches                      ...      792
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
UseSFitting                                  ... on

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

Total number of grid points                  ...    95694
Total number of batches                      ...     1534
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1063
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                  ...   206485
Total number of batches                      ...     3269
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2294
UseSFitting                                  ... on

Time for X-Grid setup             =    3.992 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3846900079   0.000000000000 0.03495787  0.00042357  0.2288209 0.7000
  1  -1170.0320492030  -0.647359195052 0.02816523  0.00033972  0.1629256 0.7000
                               ***Turning on DIIS***
  2  -1170.4129438653  -0.380894662353 0.02064229  0.00022613  0.1209047 0.7000
  3  -1174.7673132562  -4.354369390876 0.05121721  0.00048985  0.0891669 0.0000
  4  -1170.9676295484   3.799683707819 0.00585633  0.00009243  0.0072343 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  -1171.22087569  -0.2532461427  0.000916  0.000916  0.002753  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19128788   0.0295878090  0.000368  0.000530  0.002178  0.000033
  7  -1171.19141892  -0.0001310331  0.000155  0.000305  0.000900  0.000014
  8  -1171.19143894  -0.0000200278  0.000053  0.000050  0.000249  0.000003
  9  -1171.19144024  -0.0000012970  0.000010  0.000012  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.484698399 Eh
New exchange energy                            =   -177.484901171 Eh
Exchange energy change after final integration =     -0.000202772 Eh
Total energy after final integration           =  -1171.191642998 Eh
Final COS-X integration done in                =    38.736 sec

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

Total Energy       :        -1171.19164300 Eh          -31869.74483 eV

Components:
Nuclear Repulsion  :         2844.08294364 Eh           77391.43140 eV
Electronic Energy  :        -4015.27458663 Eh         -109261.17623 eV
One Electron Energy:        -7241.02331887 Eh         -197038.26174 eV
Two Electron Energy:         3225.74873224 Eh           87777.08550 eV
Max COSX asymmetry :            0.00000593 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.65351206 Eh          -63719.63151 eV
Kinetic Energy     :         1170.46186906 Eh           31849.88667 eV
Virial Ratio       :            2.00062349


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

  Last Energy change         ...    1.3673e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6545e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2180e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4043e-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     -11.222825      -305.3886 
   1   2.0000     -11.221214      -305.3448 
   2   2.0000     -11.219266      -305.2918 
   3   2.0000     -11.215090      -305.1781 
   4   2.0000     -11.214724      -305.1682 
   5   2.0000     -11.214707      -305.1677 
   6   2.0000     -11.214529      -305.1629 
   7   2.0000     -11.214022      -305.1491 
   8   2.0000     -11.214005      -305.1486 
   9   2.0000     -11.213849      -305.1443 
  10   2.0000     -11.213746      -305.1415 
  11   2.0000     -11.212600      -305.1103 
  12   2.0000     -11.212392      -305.1047 
  13   2.0000     -11.212184      -305.0990 
  14   2.0000     -11.210652      -305.0573 
  15   2.0000     -11.209775      -305.0335 
  16   2.0000     -11.207853      -304.9812 
  17   2.0000     -11.207743      -304.9782 
  18   2.0000     -11.206835      -304.9535 
  19   2.0000     -11.206542      -304.9455 
  20   2.0000     -11.206218      -304.9367 
  21   2.0000     -11.206094      -304.9333 
  22   2.0000     -11.206072      -304.9327 
  23   2.0000     -11.205952      -304.9295 
  24   2.0000     -11.203080      -304.8513 
  25   2.0000     -11.203077      -304.8512 
  26   2.0000     -11.202848      -304.8450 
  27   2.0000     -11.202557      -304.8371 
  28   2.0000     -11.199188      -304.7454 
  29   2.0000     -11.195748      -304.6518 
  30   2.0000      -1.122607       -30.5477 
  31   2.0000      -1.119494       -30.4630 
  32   2.0000      -1.112204       -30.2646 
  33   2.0000      -1.105064       -30.0703 
  34   2.0000      -1.102218       -29.9929 
  35   2.0000      -1.086613       -29.5682 
  36   2.0000      -0.975220       -26.5371 
  37   2.0000      -0.971607       -26.4388 
  38   2.0000      -0.969533       -26.3823 
  39   2.0000      -0.967929       -26.3387 
  40   2.0000      -0.962371       -26.1874 
  41   2.0000      -0.960319       -26.1316 
  42   2.0000      -0.958392       -26.0792 
  43   2.0000      -0.953821       -25.9548 
  44   2.0000      -0.952436       -25.9171 
  45   2.0000      -0.951884       -25.9021 
  46   2.0000      -0.951094       -25.8806 
  47   2.0000      -0.942589       -25.6491 
  48   2.0000      -0.786132       -21.3917 
  49   2.0000      -0.773672       -21.0527 
  50   2.0000      -0.772426       -21.0188 
  51   2.0000      -0.772072       -21.0091 
  52   2.0000      -0.766722       -20.8636 
  53   2.0000      -0.765461       -20.8293 
  54   2.0000      -0.765250       -20.8235 
  55   2.0000      -0.764692       -20.8083 
  56   2.0000      -0.763911       -20.7871 
  57   2.0000      -0.761328       -20.7168 
  58   2.0000      -0.758813       -20.6484 
  59   2.0000      -0.756283       -20.5795 
  60   2.0000      -0.663127       -18.0446 
  61   2.0000      -0.658186       -17.9102 
  62   2.0000      -0.657949       -17.9037 
  63   2.0000      -0.653621       -17.7859 
  64   2.0000      -0.649576       -17.6759 
  65   2.0000      -0.648311       -17.6414 
  66   2.0000      -0.645132       -17.5549 
  67   2.0000      -0.642549       -17.4846 
  68   2.0000      -0.641010       -17.4428 
  69   2.0000      -0.637874       -17.3574 
  70   2.0000      -0.631779       -17.1916 
  71   2.0000      -0.623711       -16.9720 
  72   2.0000      -0.584421       -15.9029 
  73   2.0000      -0.579833       -15.7781 
  74   2.0000      -0.574884       -15.6434 
  75   2.0000      -0.571152       -15.5418 
  76   2.0000      -0.570472       -15.5233 
  77   2.0000      -0.570308       -15.5189 
  78   2.0000      -0.566697       -15.4206 
  79   2.0000      -0.563974       -15.3465 
  80   2.0000      -0.562873       -15.3166 
  81   2.0000      -0.560914       -15.2633 
  82   2.0000      -0.560100       -15.2411 
  83   2.0000      -0.556617       -15.1463 
  84   2.0000      -0.502869       -13.6838 
  85   2.0000      -0.496571       -13.5124 
  86   2.0000      -0.494521       -13.4566 
  87   2.0000      -0.492006       -13.3882 
  88   2.0000      -0.484175       -13.1751 
  89   2.0000      -0.483060       -13.1447 
  90   2.0000      -0.481502       -13.1023 
  91   2.0000      -0.475964       -12.9516 
  92   2.0000      -0.475569       -12.9409 
  93   2.0000      -0.473526       -12.8853 
  94   2.0000      -0.469906       -12.7868 
  95   2.0000      -0.467535       -12.7223 
  96   2.0000      -0.466809       -12.7025 
  97   2.0000      -0.465908       -12.6780 
  98   2.0000      -0.464173       -12.6308 
  99   2.0000      -0.462625       -12.5887 
 100   2.0000      -0.462215       -12.5775 
 101   2.0000      -0.461364       -12.5544 
 102   2.0000      -0.457334       -12.4447 
 103   2.0000      -0.455042       -12.3823 
 104   2.0000      -0.454647       -12.3716 
 105   2.0000      -0.450908       -12.2698 
 106   2.0000      -0.450068       -12.2470 
 107   2.0000      -0.446796       -12.1579 
 108   2.0000      -0.445090       -12.1115 
 109   2.0000      -0.444697       -12.1008 
 110   2.0000      -0.442433       -12.0392 
 111   2.0000      -0.442079       -12.0296 
 112   2.0000      -0.439615       -11.9625 
 113   2.0000      -0.437854       -11.9146 
 114   2.0000      -0.433820       -11.8048 
 115   2.0000      -0.431369       -11.7382 
 116   2.0000      -0.430212       -11.7067 
 117   2.0000      -0.427982       -11.6460 
 118   2.0000      -0.425382       -11.5752 
 119   2.0000      -0.424358       -11.5474 
 120   0.0000       0.102762         2.7963 
 121   0.0000       0.114527         3.1164 
 122   0.0000       0.127381         3.4662 
 123   0.0000       0.128317         3.4917 
 124   0.0000       0.139423         3.7939 
 125   0.0000       0.141379         3.8471 
 126   0.0000       0.146180         3.9778 
 127   0.0000       0.150372         4.0918 
 128   0.0000       0.154995         4.2176 
 129   0.0000       0.159993         4.3536 
 130   0.0000       0.162772         4.4293 
 131   0.0000       0.166300         4.5253 
 132   0.0000       0.167909         4.5690 
 133   0.0000       0.170492         4.6393 
 134   0.0000       0.171682         4.6717 
 135   0.0000       0.172538         4.6950 
 136   0.0000       0.177057         4.8180 
 137   0.0000       0.179979         4.8975 
 138   0.0000       0.185177         5.0389 
 139   0.0000       0.185809         5.0561 
 140   0.0000       0.187366         5.0985 
 141   0.0000       0.189364         5.1528 
 142   0.0000       0.192183         5.2296 
 143   0.0000       0.193241         5.2584 
 144   0.0000       0.197098         5.3633 
 145   0.0000       0.198723         5.4075 
 146   0.0000       0.203921         5.5490 
 147   0.0000       0.205792         5.5999 
 148   0.0000       0.206418         5.6169 
 149   0.0000       0.208928         5.6852 
 150   0.0000       0.210984         5.7412 
 151   0.0000       0.212161         5.7732 
 152   0.0000       0.215698         5.8695 
 153   0.0000       0.218474         5.9450 
 154   0.0000       0.219765         5.9801 
 155   0.0000       0.222069         6.0428 
 156   0.0000       0.225281         6.1302 
 157   0.0000       0.231779         6.3070 
 158   0.0000       0.233129         6.3438 
 159   0.0000       0.240592         6.5468 
 160   0.0000       0.244428         6.6512 
 161   0.0000       0.248450         6.7607 
 162   0.0000       0.251101         6.8328 
 163   0.0000       0.253880         6.9084 
 164   0.0000       0.256167         6.9707 
 165   0.0000       0.262393         7.1401 
 166   0.0000       0.265097         7.2137 
 167   0.0000       0.266269         7.2455 
 168   0.0000       0.269232         7.3262 
 169   0.0000       0.272177         7.4063 
 170   0.0000       0.273345         7.4381 
 171   0.0000       0.276639         7.5277 
 172   0.0000       0.278115         7.5679 
 173   0.0000       0.281380         7.6567 
 174   0.0000       0.283891         7.7251 
 175   0.0000       0.285274         7.7627 
 176   0.0000       0.286613         7.7991 
 177   0.0000       0.287846         7.8327 
 178   0.0000       0.292230         7.9520 
 179   0.0000       0.293086         7.9753 
 180   0.0000       0.294895         8.0245 
 181   0.0000       0.295791         8.0489 
 182   0.0000       0.298549         8.1239 
 183   0.0000       0.300539         8.1781 
 184   0.0000       0.302801         8.2396 
 185   0.0000       0.304018         8.2728 
 186   0.0000       0.304534         8.2868 
 187   0.0000       0.305555         8.3146 
 188   0.0000       0.310125         8.4389 
 189   0.0000       0.313462         8.5297 
 190   0.0000       0.316332         8.6078 
 191   0.0000       0.319198         8.6858 
 192   0.0000       0.319780         8.7017 
 193   0.0000       0.321965         8.7611 
 194   0.0000       0.325713         8.8631 
 195   0.0000       0.329158         8.9569 
 196   0.0000       0.331807         9.0289 
 197   0.0000       0.335775         9.1369 
 198   0.0000       0.338170         9.2021 
 199   0.0000       0.339741         9.2448 
 200   0.0000       0.345387         9.3984 
 201   0.0000       0.350453         9.5363 
 202   0.0000       0.352917         9.6034 
 203   0.0000       0.353661         9.6236 
 204   0.0000       0.354562         9.6481 
 205   0.0000       0.355358         9.6698 
 206   0.0000       0.358102         9.7445 
 207   0.0000       0.361331         9.8323 
 208   0.0000       0.363656         9.8956 
 209   0.0000       0.366487         9.9726 
 210   0.0000       0.372801        10.1444 
 211   0.0000       0.373187        10.1549 
 212   0.0000       0.380806        10.3623 
 213   0.0000       0.384390        10.4598 
 214   0.0000       0.386598        10.5199 
 215   0.0000       0.390175        10.6172 
 216   0.0000       0.391478        10.6527 
 217   0.0000       0.395390        10.7591 
 218   0.0000       0.398807        10.8521 
 219   0.0000       0.401268        10.9191 
 220   0.0000       0.405468        11.0334 
 221   0.0000       0.408030        11.1030 
 222   0.0000       0.411879        11.2078 
 223   0.0000       0.413421        11.2498 
 224   0.0000       0.416037        11.3209 
 225   0.0000       0.419036        11.4026 
 226   0.0000       0.421428        11.4676 
 227   0.0000       0.425514        11.5788 
 228   0.0000       0.433263        11.7897 
 229   0.0000       0.435079        11.8391 
 230   0.0000       0.442247        12.0342 
 231   0.0000       0.446379        12.1466 
 232   0.0000       0.453619        12.3436 
 233   0.0000       0.455358        12.3909 
 234   0.0000       0.462100        12.5744 
 235   0.0000       0.465440        12.6653 
 236   0.0000       0.467561        12.7230 
 237   0.0000       0.468436        12.7468 
 238   0.0000       0.474204        12.9037 
 239   0.0000       0.477249        12.9866 
 240   0.0000       0.482122        13.1192 
 241   0.0000       0.484220        13.1763 
 242   0.0000       0.492353        13.3976 
 243   0.0000       0.495989        13.4965 
 244   0.0000       0.503839        13.7101 
 245   0.0000       0.504805        13.7364 
 246   0.0000       0.507429        13.8078 
 247   0.0000       0.509035        13.8515 
 248   0.0000       0.511605        13.9215 
 249   0.0000       0.516063        14.0428 
 250   0.0000       0.518361        14.1053 
 251   0.0000       0.521057        14.1787 
 252   0.0000       0.525265        14.2932 
 253   0.0000       0.527193        14.3457 
 254   0.0000       0.530231        14.4283 
 255   0.0000       0.531152        14.4534 
 256   0.0000       0.533110        14.5067 
 257   0.0000       0.536049        14.5866 
 258   0.0000       0.538484        14.6529 
 259   0.0000       0.542399        14.7594 
 260   0.0000       0.543488        14.7891 
 261   0.0000       0.546306        14.8657 
 262   0.0000       0.548252        14.9187 
 263   0.0000       0.549288        14.9469 
 264   0.0000       0.551997        15.0206 
 265   0.0000       0.554738        15.0952 
 266   0.0000       0.555505        15.1161 
 267   0.0000       0.558897        15.2083 
 268   0.0000       0.559164        15.2156 
 269   0.0000       0.563037        15.3210 
 270   0.0000       0.564015        15.3476 
 271   0.0000       0.566159        15.4060 
 272   0.0000       0.567200        15.4343 
 273   0.0000       0.569996        15.5104 
 274   0.0000       0.572446        15.5771 
 275   0.0000       0.575283        15.6542 
 276   0.0000       0.576160        15.6781 
 277   0.0000       0.579394        15.7661 
 278   0.0000       0.582155        15.8412 
 279   0.0000       0.583214        15.8700 
 280   0.0000       0.586247        15.9526 
 281   0.0000       0.588354        16.0099 
 282   0.0000       0.588611        16.0169 
 283   0.0000       0.590277        16.0623 
 284   0.0000       0.592856        16.1324 
 285   0.0000       0.595290        16.1987 
 286   0.0000       0.596609        16.2346 
 287   0.0000       0.598475        16.2853 
 288   0.0000       0.599838        16.3224 
 289   0.0000       0.601314        16.3626 
 290   0.0000       0.601792        16.3756 
 291   0.0000       0.604216        16.4416 
 292   0.0000       0.606400        16.5010 
 293   0.0000       0.611024        16.6268 
 294   0.0000       0.612330        16.6623 
 295   0.0000       0.612731        16.6733 
 296   0.0000       0.614182        16.7127 
 297   0.0000       0.615604        16.7514 
 298   0.0000       0.617516        16.8035 
 299   0.0000       0.619973        16.8703 
 300   0.0000       0.621739        16.9184 
 301   0.0000       0.622698        16.9445 
 302   0.0000       0.624947        17.0057 
 303   0.0000       0.627089        17.0640 
 304   0.0000       0.633725        17.2445 
 305   0.0000       0.634423        17.2635 
 306   0.0000       0.635953        17.3052 
 307   0.0000       0.636426        17.3180 
 308   0.0000       0.638802        17.3827 
 309   0.0000       0.643798        17.5186 
 310   0.0000       0.645378        17.5616 
 311   0.0000       0.648201        17.6384 
 312   0.0000       0.649913        17.6850 
 313   0.0000       0.654296        17.8043 
 314   0.0000       0.657565        17.8933 
 315   0.0000       0.660950        17.9854 
 316   0.0000       0.665045        18.0968 
 317   0.0000       0.668731        18.1971 
 318   0.0000       0.671377        18.2691 
 319   0.0000       0.672515        18.3001 
 320   0.0000       0.676463        18.4075 
 321   0.0000       0.677530        18.4365 
 322   0.0000       0.679414        18.4878 
 323   0.0000       0.683658        18.6033 
 324   0.0000       0.687207        18.6998 
 325   0.0000       0.688523        18.7357 
 326   0.0000       0.692053        18.8317 
 327   0.0000       0.697256        18.9733 
 328   0.0000       0.698716        19.0130 
 329   0.0000       0.703354        19.1392 
 330   0.0000       0.704601        19.1732 
 331   0.0000       0.705745        19.2043 
 332   0.0000       0.707552        19.2535 
 333   0.0000       0.710666        19.3382 
 334   0.0000       0.713499        19.4153 
 335   0.0000       0.715684        19.4748 
 336   0.0000       0.718447        19.5499 
 337   0.0000       0.723472        19.6867 
 338   0.0000       0.724864        19.7246 
 339   0.0000       0.730209        19.8700 
 340   0.0000       0.730554        19.8794 
 341   0.0000       0.732718        19.9383 
 342   0.0000       0.735215        20.0062 
 343   0.0000       0.738097        20.0846 
 344   0.0000       0.741533        20.1782 
 345   0.0000       0.746889        20.3239 
 346   0.0000       0.750662        20.4266 
 347   0.0000       0.751564        20.4511 
 348   0.0000       0.760105        20.6835 
 349   0.0000       0.761849        20.7310 
 350   0.0000       0.765563        20.8320 
 351   0.0000       0.767034        20.8720 
 352   0.0000       0.771008        20.9802 
 353   0.0000       0.774720        21.0812 
 354   0.0000       0.778364        21.1804 
 355   0.0000       0.785628        21.3780 
 356   0.0000       0.788828        21.4651 
 357   0.0000       0.796096        21.6629 
 358   0.0000       0.800206        21.7747 
 359   0.0000       0.801195        21.8016 
 360   0.0000       0.804017        21.8784 
 361   0.0000       0.812155        22.0999 
 362   0.0000       0.816707        22.2237 
 363   0.0000       0.825763        22.4701 
 364   0.0000       0.829612        22.5749 
 365   0.0000       0.832475        22.6528 
 366   0.0000       0.839121        22.8336 
 367   0.0000       0.842128        22.9155 
 368   0.0000       0.843752        22.9596 
 369   0.0000       0.845225        22.9998 
 370   0.0000       0.852501        23.1977 
 371   0.0000       0.854069        23.2404 
 372   0.0000       0.857424        23.3317 
 373   0.0000       0.861075        23.4310 
 374   0.0000       0.863096        23.4860 
 375   0.0000       0.865954        23.5638 
 376   0.0000       0.875383        23.8204 
 377   0.0000       0.877594        23.8805 
 378   0.0000       0.883610        24.0443 
 379   0.0000       0.886895        24.1337 
 380   0.0000       0.889471        24.2037 
 381   0.0000       0.895539        24.3689 
 382   0.0000       0.908262        24.7151 
 383   0.0000       0.910101        24.7651 
 384   0.0000       0.912967        24.8431 
 385   0.0000       0.929224        25.2855 
 386   0.0000       0.933004        25.3883 
 387   0.0000       0.952156        25.9095 
 388   0.0000       0.955373        25.9970 
 389   0.0000       0.965162        26.2634 
 390   0.0000       0.966102        26.2890 
 391   0.0000       0.968223        26.3467 
 392   0.0000       0.973756        26.4973 
 393   0.0000       0.981543        26.7092 
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 1091   0.0000       4.213135       114.6452 
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 1125   0.0000       4.368302       118.8676 
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 1128   0.0000       4.383473       119.2804 
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 1134   0.0000       4.417730       120.2125 
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 1138   0.0000       4.446852       121.0050 
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 1149   0.0000       4.525814       123.1537 
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 1189   0.0000       4.767380       129.7270 
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 1199   0.0000       4.865470       132.3962 
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 1208   0.0000       5.008793       136.2962 
 1209   0.0000       5.034511       136.9960 
 1210   0.0000       5.046573       137.3242 
 1211   0.0000       5.052071       137.4738 
 1212   0.0000       5.071428       138.0006 
 1213   0.0000       5.074057       138.0721 
 1214   0.0000       5.088837       138.4743 
 1215   0.0000       5.093272       138.5950 
 1216   0.0000       5.097236       138.7028 
 1217   0.0000       5.103751       138.8801 
 1218   0.0000       5.112932       139.1299 
 1219   0.0000       5.155431       140.2864 
 1220   0.0000       5.173629       140.7816 
 1221   0.0000       5.176970       140.8725 
 1222   0.0000       5.180831       140.9776 
 1223   0.0000       5.184606       141.0803 
 1224   0.0000       5.192146       141.2855 
 1225   0.0000       5.199331       141.4810 
 1226   0.0000       5.208551       141.7319 
 1227   0.0000       5.210228       141.7775 
 1228   0.0000       5.212846       141.8488 
 1229   0.0000       5.217976       141.9884 
 1230   0.0000       5.219232       142.0225 
 1231   0.0000       5.238916       142.5582 
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 1233   0.0000       5.257078       143.0524 
 1234   0.0000       5.265089       143.2704 
 1235   0.0000       5.266668       143.3133 
 1236   0.0000       5.274901       143.5374 
 1237   0.0000       5.281137       143.7071 
 1238   0.0000       5.286127       143.8428 
 1239   0.0000       5.292264       144.0098 
 1240   0.0000       5.294314       144.0656 
 1241   0.0000       5.309040       144.4663 
 1242   0.0000       5.320272       144.7720 
 1243   0.0000       5.326848       144.9509 
 1244   0.0000       5.330116       145.0398 
 1245   0.0000       5.339218       145.2875 
 1246   0.0000       5.347355       145.5089 
 1247   0.0000       5.364266       145.9691 
 1248   0.0000       5.385207       146.5389 
 1249   0.0000       5.387099       146.5904 
 1250   0.0000       5.390711       146.6887 
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 1253   0.0000       5.418684       147.4499 
 1254   0.0000       5.421544       147.5277 
 1255   0.0000       5.442210       148.0901 
 1256   0.0000       5.458888       148.5439 
 1257   0.0000       5.464124       148.6864 
 1258   0.0000       5.476212       149.0153 
 1259   0.0000       5.530359       150.4887 
 1260   0.0000      23.254339       632.7827 
 1261   0.0000      23.300213       634.0310 
 1262   0.0000      23.301709       634.0717 
 1263   0.0000      23.303787       634.1283 
 1264   0.0000      23.310480       634.3104 
 1265   0.0000      23.358825       635.6259 
 1266   0.0000      23.513495       639.8347 
 1267   0.0000      23.519607       640.0011 
 1268   0.0000      23.556684       641.0100 
 1269   0.0000      23.560381       641.1106 
 1270   0.0000      23.564626       641.2261 
 1271   0.0000      23.582694       641.7177 
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 1274   0.0000      23.619008       642.7059 
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 1280   0.0000      23.682272       644.4274 
 1281   0.0000      23.690061       644.6393 
 1282   0.0000      23.697008       644.8284 
 1283   0.0000      23.709394       645.1654 
 1284   0.0000      23.720109       645.4570 
 1285   0.0000      23.734627       645.8520 
 1286   0.0000      23.742998       646.0798 
 1287   0.0000      23.766484       646.7189 
 1288   0.0000      23.796311       647.5305 
 1289   0.0000      23.814868       648.0355 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.190903
   1 C :   -0.160967
   2 C :   -0.132487
   3 C :   -0.199432
   4 C :   -0.134753
   5 H :    0.104605
   6 H :    0.074501
   7 H :    0.078846
   8 H :    0.087678
   9 H :    0.079913
  10 H :    0.084112
  11 H :    0.095496
  12 H :    0.083164
  13 H :    0.059616
  14 H :    0.074942
  15 C :   -0.180492
  16 C :   -0.144326
  17 C :   -0.203559
  18 C :   -0.144022
  19 C :   -0.135419
  20 H :    0.080113
  21 H :    0.087734
  22 H :    0.078013
  23 H :    0.088499
  24 H :    0.077966
  25 H :    0.078821
  26 H :    0.078533
  27 H :    0.072187
  28 H :    0.088268
  29 H :    0.076682
  30 C :   -0.151368
  31 C :   -0.214603
  32 C :   -0.116223
  33 C :   -0.188282
  34 C :   -0.185176
  35 H :    0.092851
  36 H :    0.077435
  37 H :    0.093050
  38 H :    0.085403
  39 H :    0.088297
  40 H :    0.078072
  41 H :    0.089301
  42 H :    0.082333
  43 H :    0.081302
  44 H :    0.092776
  45 C :   -0.157720
  46 C :   -0.158673
  47 C :   -0.160000
  48 C :   -0.153928
  49 C :   -0.186309
  50 H :    0.073778
  51 H :    0.096769
  52 H :    0.086990
  53 H :    0.074740
  54 H :    0.074807
  55 H :    0.085108
  56 H :    0.090299
  57 H :    0.078032
  58 H :    0.078288
  59 H :    0.077761
  60 C :   -0.177323
  61 C :   -0.164511
  62 C :   -0.113091
  63 C :   -0.193821
  64 C :   -0.142605
  65 H :    0.071910
  66 H :    0.081707
  67 H :    0.079453
  68 H :    0.084707
  69 H :    0.085178
  70 H :    0.073143
  71 H :    0.077898
  72 H :    0.085805
  73 H :    0.082367
  74 H :    0.064401
  75 C :   -0.185680
  76 C :   -0.104650
  77 C :   -0.177094
  78 C :   -0.196325
  79 C :   -0.118488
  80 H :    0.072649
  81 H :    0.073182
  82 H :    0.053657
  83 H :    0.083963
  84 H :    0.086906
  85 H :    0.079691
  86 H :    0.074569
  87 H :    0.099413
  88 H :    0.076028
  89 H :    0.078523
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243304
   1 C :   -0.244152
   2 C :   -0.242156
   3 C :   -0.251062
   4 C :   -0.253824
   5 H :    0.119322
   6 H :    0.128109
   7 H :    0.115646
   8 H :    0.124814
   9 H :    0.121985
  10 H :    0.125629
  11 H :    0.119926
  12 H :    0.124473
  13 H :    0.125309
  14 H :    0.119895
  15 C :   -0.249083
  16 C :   -0.224332
  17 C :   -0.267924
  18 C :   -0.243534
  19 C :   -0.237659
  20 H :    0.129527
  21 H :    0.111146
  22 H :    0.129757
  23 H :    0.116608
  24 H :    0.122427
  25 H :    0.118556
  26 H :    0.117601
  27 H :    0.122132
  28 H :    0.123286
  29 H :    0.132829
  30 C :   -0.235088
  31 C :   -0.227017
  32 C :   -0.228866
  33 C :   -0.233790
  34 C :   -0.245239
  35 H :    0.113718
  36 H :    0.124359
  37 H :    0.112736
  38 H :    0.113449
  39 H :    0.115642
  40 H :    0.117013
  41 H :    0.108306
  42 H :    0.119476
  43 H :    0.116227
  44 H :    0.123862
  45 C :   -0.248948
  46 C :   -0.235791
  47 C :   -0.224020
  48 C :   -0.228701
  49 C :   -0.233419
  50 H :    0.124786
  51 H :    0.119008
  52 H :    0.119649
  53 H :    0.117801
  54 H :    0.114997
  55 H :    0.110846
  56 H :    0.108179
  57 H :    0.116016
  58 H :    0.114467
  59 H :    0.124285
  60 C :   -0.247310
  61 C :   -0.245330
  62 C :   -0.236445
  63 C :   -0.262120
  64 C :   -0.253459
  65 H :    0.124431
  66 H :    0.125252
  67 H :    0.125717
  68 H :    0.129213
  69 H :    0.117260
  70 H :    0.120950
  71 H :    0.129066
  72 H :    0.128501
  73 H :    0.120304
  74 H :    0.131096
  75 C :   -0.266442
  76 C :   -0.248432
  77 C :   -0.261344
  78 C :   -0.237991
  79 C :   -0.253290
  80 H :    0.128346
  81 H :    0.117924
  82 H :    0.137780
  83 H :    0.126102
  84 H :    0.126831
  85 H :    0.126965
  86 H :    0.130730
  87 H :    0.122940
  88 H :    0.127847
  89 H :    0.129017

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781410  s :     2.781410
      pz      :     1.003063  p :     3.028365
      px      :     1.010495
      py      :     1.014807
      dz2     :     0.066331  d :     0.393041
      dxz     :     0.074087
      dyz     :     0.100838
      dx2y2   :     0.070368
      dxy     :     0.081416
      f0      :     0.006599  f :     0.040488
      f+1     :     0.004678
      f-1     :     0.006042
      f+2     :     0.005865
      f-2     :     0.006529
      f+3     :     0.005007
      f-3     :     0.005767
  1 C s       :     2.775108  s :     2.775108
      pz      :     1.006887  p :     3.030925
      px      :     1.009706
      py      :     1.014332
      dz2     :     0.094778  d :     0.398075
      dxz     :     0.090372
      dyz     :     0.081459
      dx2y2   :     0.097004
      dxy     :     0.034462
      f0      :     0.008738  f :     0.040044
      f+1     :     0.005330
      f-1     :     0.005682
      f+2     :     0.005657
      f-2     :     0.007642
      f+3     :     0.003681
      f-3     :     0.003314
  2 C s       :     2.775362  s :     2.775362
      pz      :     1.004697  p :     3.022544
      px      :     1.006111
      py      :     1.011736
      dz2     :     0.064199  d :     0.402048
      dxz     :     0.100260
      dyz     :     0.082604
      dx2y2   :     0.062401
      dxy     :     0.092583
      f0      :     0.005644  f :     0.042201
      f+1     :     0.007183
      f-1     :     0.005875
      f+2     :     0.004727
      f-2     :     0.006512
      f+3     :     0.008029
      f-3     :     0.004231
  3 C s       :     2.768770  s :     2.768770
      pz      :     1.006225  p :     3.035831
      px      :     1.009260
      py      :     1.020347
      dz2     :     0.089099  d :     0.404266
      dxz     :     0.068286
      dyz     :     0.100641
      dx2y2   :     0.090729
      dxy     :     0.055511
      f0      :     0.006091  f :     0.042195
      f+1     :     0.009076
      f-1     :     0.004530
      f+2     :     0.008113
      f-2     :     0.005503
      f+3     :     0.003270
      f-3     :     0.005612
  4 C s       :     2.776317  s :     2.776317
      pz      :     1.010854  p :     3.029778
      px      :     1.015176
      py      :     1.003749
      dz2     :     0.091466  d :     0.406776
      dxz     :     0.111892
      dyz     :     0.059809
      dx2y2   :     0.085525
      dxy     :     0.058085
      f0      :     0.006022  f :     0.040953
      f+1     :     0.006228
      f-1     :     0.008217
      f+2     :     0.004558
      f-2     :     0.005862
      f+3     :     0.006146
      f-3     :     0.003920
  5 H s       :     0.824524  s :     0.824524
      pz      :     0.014229  p :     0.056155
      px      :     0.026232
      py      :     0.015694
  6 H s       :     0.816573  s :     0.816573
      pz      :     0.021061  p :     0.055318
      px      :     0.014198
      py      :     0.020058
  7 H s       :     0.822331  s :     0.822331
      pz      :     0.013871  p :     0.062022
      px      :     0.015309
      py      :     0.032842
  8 H s       :     0.820205  s :     0.820205
      pz      :     0.014949  p :     0.054981
      px      :     0.028743
      py      :     0.011289
  9 H s       :     0.818728  s :     0.818728
      pz      :     0.013964  p :     0.059286
      px      :     0.020234
      py      :     0.025088
 10 H s       :     0.819862  s :     0.819862
      pz      :     0.022010  p :     0.054509
      px      :     0.016168
      py      :     0.016331
 11 H s       :     0.823014  s :     0.823014
      pz      :     0.011205  p :     0.057060
      px      :     0.031622
      py      :     0.014234
 12 H s       :     0.815116  s :     0.815116
      pz      :     0.019503  p :     0.060412
      px      :     0.013373
      py      :     0.027536
 13 H s       :     0.816438  s :     0.816438
      pz      :     0.025325  p :     0.058253
      px      :     0.019968
      py      :     0.012960
 14 H s       :     0.825703  s :     0.825703
      pz      :     0.011012  p :     0.054402
      px      :     0.013623
      py      :     0.029767
 15 C s       :     2.762804  s :     2.762804
      pz      :     1.016486  p :     3.030359
      px      :     0.998515
      py      :     1.015358
      dz2     :     0.066930  d :     0.413123
      dxz     :     0.098170
      dyz     :     0.091027
      dx2y2   :     0.091515
      dxy     :     0.065479
      f0      :     0.008094  f :     0.042798
      f+1     :     0.005140
      f-1     :     0.004989
      f+2     :     0.007170
      f-2     :     0.005927
      f+3     :     0.005908
      f-3     :     0.005570
 16 C s       :     2.787336  s :     2.787336
      pz      :     0.999010  p :     3.015485
      px      :     1.000084
      py      :     1.016391
      dz2     :     0.088507  d :     0.382681
      dxz     :     0.082820
      dyz     :     0.047930
      dx2y2   :     0.091821
      dxy     :     0.071603
      f0      :     0.003456  f :     0.038831
      f+1     :     0.005981
      f-1     :     0.005463
      f+2     :     0.004263
      f-2     :     0.007614
      f+3     :     0.006659
      f-3     :     0.005395
 17 C s       :     2.767773  s :     2.767773
      pz      :     1.019373  p :     3.029161
      px      :     0.987732
      py      :     1.022057
      dz2     :     0.065334  d :     0.427535
      dxz     :     0.103589
      dyz     :     0.073354
      dx2y2   :     0.068230
      dxy     :     0.117028
      f0      :     0.004219  f :     0.043455
      f+1     :     0.006856
      f-1     :     0.006088
      f+2     :     0.004988
      f-2     :     0.006543
      f+3     :     0.007177
      f-3     :     0.007583
 18 C s       :     2.769340  s :     2.769340
      pz      :     1.010497  p :     3.022411
      px      :     0.991536
      py      :     1.020378
      dz2     :     0.062750  d :     0.410081
      dxz     :     0.100553
      dyz     :     0.086461
      dx2y2   :     0.095090
      dxy     :     0.065228
      f0      :     0.004252  f :     0.041702
      f+1     :     0.008388
      f-1     :     0.004979
      f+2     :     0.006923
      f-2     :     0.004727
      f+3     :     0.005020
      f-3     :     0.007414
 19 C s       :     2.772110  s :     2.772110
      pz      :     1.010371  p :     3.021434
      px      :     0.991587
      py      :     1.019476
      dz2     :     0.102329  d :     0.400938
      dxz     :     0.060414
      dyz     :     0.062374
      dx2y2   :     0.072394
      dxy     :     0.103427
      f0      :     0.003178  f :     0.043177
      f+1     :     0.005697
      f-1     :     0.007359
      f+2     :     0.008421
      f-2     :     0.005947
      f+3     :     0.007530
      f-3     :     0.005044
 20 H s       :     0.817903  s :     0.817903
      pz      :     0.015918  p :     0.052570
      px      :     0.011844
      py      :     0.024808
 21 H s       :     0.820520  s :     0.820520
      pz      :     0.020786  p :     0.068334
      px      :     0.030741
      py      :     0.016808
 22 H s       :     0.818836  s :     0.818836
      pz      :     0.026856  p :     0.051407
      px      :     0.010650
      py      :     0.013901
 23 H s       :     0.821289  s :     0.821289
      pz      :     0.012841  p :     0.062104
      px      :     0.015557
      py      :     0.033706
 24 H s       :     0.820671  s :     0.820671
      pz      :     0.024148  p :     0.056902
      px      :     0.017294
      py      :     0.015460
 25 H s       :     0.824823  s :     0.824823
      pz      :     0.014725  p :     0.056621
      px      :     0.022303
      py      :     0.019593
 26 H s       :     0.819817  s :     0.819817
      pz      :     0.019563  p :     0.062582
      px      :     0.014031
      py      :     0.028987
 27 H s       :     0.820694  s :     0.820694
      pz      :     0.027092  p :     0.057173
      px      :     0.018257
      py      :     0.011825
 28 H s       :     0.817188  s :     0.817188
      pz      :     0.011995  p :     0.059526
      px      :     0.020928
      py      :     0.026603
 29 H s       :     0.811665  s :     0.811665
      pz      :     0.028380  p :     0.055506
      px      :     0.014065
      py      :     0.013061
 30 C s       :     2.795860  s :     2.795860
      pz      :     1.002908  p :     3.027931
      px      :     1.002216
      py      :     1.022807
      dz2     :     0.052245  d :     0.375303
      dxz     :     0.101294
      dyz     :     0.083380
      dx2y2   :     0.069935
      dxy     :     0.068449
      f0      :     0.004606  f :     0.035995
      f+1     :     0.008209
      f-1     :     0.003341
      f+2     :     0.004350
      f-2     :     0.005261
      f+3     :     0.006709
      f-3     :     0.003519
 31 C s       :     2.808632  s :     2.808632
      pz      :     1.001966  p :     3.035032
      px      :     1.002615
      py      :     1.030451
      dz2     :     0.074386  d :     0.350645
      dxz     :     0.080118
      dyz     :     0.066559
      dx2y2   :     0.092490
      dxy     :     0.037093
      f0      :     0.006432  f :     0.032708
      f+1     :     0.004183
      f-1     :     0.004161
      f+2     :     0.004616
      f-2     :     0.006531
      f+3     :     0.002962
      f-3     :     0.003823
 32 C s       :     2.791350  s :     2.791350
      pz      :     1.006173  p :     3.036819
      px      :     1.006313
      py      :     1.024333
      dz2     :     0.087291  d :     0.364625
      dxz     :     0.055957
      dyz     :     0.070585
      dx2y2   :     0.058282
      dxy     :     0.092511
      f0      :     0.004285  f :     0.036071
      f+1     :     0.005346
      f-1     :     0.005870
      f+2     :     0.006578
      f-2     :     0.003752
      f+3     :     0.006258
      f-3     :     0.003982
 33 C s       :     2.790911  s :     2.790911
      pz      :     1.007091  p :     3.039489
      px      :     1.014370
      py      :     1.018028
      dz2     :     0.080664  d :     0.367898
      dxz     :     0.104391
      dyz     :     0.040318
      dx2y2   :     0.092823
      dxy     :     0.049701
      f0      :     0.004624  f :     0.035492
      f+1     :     0.006516
      f-1     :     0.005543
      f+2     :     0.003750
      f-2     :     0.005259
      f+3     :     0.003887
      f-3     :     0.005912
 34 C s       :     2.786242  s :     2.786242
      pz      :     1.002577  p :     3.040697
      px      :     1.017470
      py      :     1.020650
      dz2     :     0.075176  d :     0.380253
      dxz     :     0.085431
      dyz     :     0.081831
      dx2y2   :     0.040872
      dxy     :     0.096944
      f0      :     0.005872  f :     0.038047
      f+1     :     0.007884
      f-1     :     0.003301
      f+2     :     0.007067
      f-2     :     0.004814
      f+3     :     0.005558
      f-3     :     0.003551
 35 H s       :     0.823904  s :     0.823904
      pz      :     0.025625  p :     0.062379
      px      :     0.015877
      py      :     0.020877
 36 H s       :     0.821362  s :     0.821362
      pz      :     0.013947  p :     0.054279
      px      :     0.013515
      py      :     0.026817
 37 H s       :     0.828479  s :     0.828479
      pz      :     0.013260  p :     0.058785
      px      :     0.013071
      py      :     0.032454
 38 H s       :     0.827221  s :     0.827221
      pz      :     0.013965  p :     0.059330
      px      :     0.030712
      py      :     0.014652
 39 H s       :     0.824400  s :     0.824400
      pz      :     0.029582  p :     0.059958
      px      :     0.012367
      py      :     0.018009
 40 H s       :     0.819354  s :     0.819354
      pz      :     0.014001  p :     0.063633
      px      :     0.024292
      py      :     0.025340
 41 H s       :     0.826090  s :     0.826090
      pz      :     0.028411  p :     0.065604
      px      :     0.021806
      py      :     0.015388
 42 H s       :     0.823944  s :     0.823944
      pz      :     0.012122  p :     0.056580
      px      :     0.011633
      py      :     0.032825
 43 H s       :     0.821680  s :     0.821680
      pz      :     0.013785  p :     0.062093
      px      :     0.022364
      py      :     0.025945
 44 H s       :     0.818437  s :     0.818437
      pz      :     0.020849  p :     0.057701
      px      :     0.014599
      py      :     0.022252
 45 C s       :     2.775833  s :     2.775833
      pz      :     1.019075  p :     3.033425
      px      :     1.008929
      py      :     1.005421
      dz2     :     0.045641  d :     0.399146
      dxz     :     0.084982
      dyz     :     0.097930
      dx2y2   :     0.097087
      dxy     :     0.073507
      f0      :     0.004813  f :     0.040544
      f+1     :     0.005493
      f-1     :     0.005124
      f+2     :     0.005438
      f-2     :     0.005091
      f+3     :     0.005955
      f-3     :     0.008630
 46 C s       :     2.780612  s :     2.780612
      pz      :     1.005870  p :     3.020927
      px      :     1.011359
      py      :     1.003699
      dz2     :     0.098736  d :     0.394991
      dxz     :     0.035078
      dyz     :     0.090616
      dx2y2   :     0.103864
      dxy     :     0.066698
      f0      :     0.003170  f :     0.039260
      f+1     :     0.004024
      f-1     :     0.007178
      f+2     :     0.005626
      f-2     :     0.007374
      f+3     :     0.007543
      f-3     :     0.004344
 47 C s       :     2.766467  s :     2.766467
      pz      :     1.021053  p :     3.034162
      px      :     1.014520
      py      :     0.998589
      dz2     :     0.048966  d :     0.384714
      dxz     :     0.087051
      dyz     :     0.092658
      dx2y2   :     0.074077
      dxy     :     0.081961
      f0      :     0.005754  f :     0.038676
      f+1     :     0.004924
      f-1     :     0.004868
      f+2     :     0.005276
      f-2     :     0.005289
      f+3     :     0.006414
      f-3     :     0.006151
 48 C s       :     2.758554  s :     2.758554
      pz      :     1.028628  p :     3.045902
      px      :     1.015926
      py      :     1.001348
      dz2     :     0.096325  d :     0.383900
      dxz     :     0.044026
      dyz     :     0.057700
      dx2y2   :     0.102812
      dxy     :     0.083036
      f0      :     0.006296  f :     0.040345
      f+1     :     0.003477
      f-1     :     0.003323
      f+2     :     0.007753
      f-2     :     0.004727
      f+3     :     0.008403
      f-3     :     0.006364
 49 C s       :     2.793185  s :     2.793185
      pz      :     0.999353  p :     3.008031
      px      :     1.013820
      py      :     0.994858
      dz2     :     0.066361  d :     0.393901
      dxz     :     0.059590
      dyz     :     0.094898
      dx2y2   :     0.085655
      dxy     :     0.087397
      f0      :     0.003612  f :     0.038303
      f+1     :     0.004451
      f-1     :     0.006033
      f+2     :     0.006256
      f-2     :     0.004843
      f+3     :     0.006344
      f-3     :     0.006765
 50 H s       :     0.817208  s :     0.817208
      pz      :     0.019975  p :     0.058006
      px      :     0.024242
      py      :     0.013789
 51 H s       :     0.822070  s :     0.822070
      pz      :     0.020379  p :     0.058923
      px      :     0.013207
      py      :     0.025338
 52 H s       :     0.824351  s :     0.824351
      pz      :     0.030374  p :     0.056000
      px      :     0.013600
      py      :     0.012026
 53 H s       :     0.822207  s :     0.822207
      pz      :     0.012931  p :     0.059993
      px      :     0.034180
      py      :     0.012881
 54 H s       :     0.818727  s :     0.818727
      pz      :     0.022719  p :     0.066275
      px      :     0.017203
      py      :     0.026353
 55 H s       :     0.823655  s :     0.823655
      pz      :     0.020860  p :     0.065499
      px      :     0.025730
      py      :     0.018910
 56 H s       :     0.822412  s :     0.822412
      pz      :     0.018739  p :     0.069409
      px      :     0.033325
      py      :     0.017346
 57 H s       :     0.817138  s :     0.817138
      pz      :     0.035766  p :     0.066846
      px      :     0.014913
      py      :     0.016167
 58 H s       :     0.824653  s :     0.824653
      pz      :     0.017089  p :     0.060880
      px      :     0.027527
      py      :     0.016264
 59 H s       :     0.828995  s :     0.828995
      pz      :     0.024599  p :     0.046719
      px      :     0.009024
      py      :     0.013096
 60 C s       :     2.771383  s :     2.771383
      pz      :     1.016804  p :     3.016883
      px      :     1.008027
      py      :     0.992053
      dz2     :     0.074003  d :     0.415904
      dxz     :     0.076669
      dyz     :     0.055470
      dx2y2   :     0.118955
      dxy     :     0.090806
      f0      :     0.005617  f :     0.043141
      f+1     :     0.006470
      f-1     :     0.001879
      f+2     :     0.006098
      f-2     :     0.005836
      f+3     :     0.010420
      f-3     :     0.006821
 61 C s       :     2.779082  s :     2.779082
      pz      :     1.002201  p :     3.017155
      px      :     1.006108
      py      :     1.008846
      dz2     :     0.058877  d :     0.405981
      dxz     :     0.087327
      dyz     :     0.066081
      dx2y2   :     0.085472
      dxy     :     0.108224
      f0      :     0.004230  f :     0.043111
      f+1     :     0.003415
      f-1     :     0.005502
      f+2     :     0.003878
      f-2     :     0.007792
      f+3     :     0.009773
      f-3     :     0.008521
 62 C s       :     2.765281  s :     2.765281
      pz      :     1.019238  p :     3.027553
      px      :     1.003041
      py      :     1.005273
      dz2     :     0.050516  d :     0.400866
      dxz     :     0.085482
      dyz     :     0.083549
      dx2y2   :     0.097685
      dxy     :     0.083635
      f0      :     0.003731  f :     0.042745
      f+1     :     0.005285
      f-1     :     0.005594
      f+2     :     0.006530
      f-2     :     0.004004
      f+3     :     0.007850
      f-3     :     0.009751
 63 C s       :     2.770258  s :     2.770258
      pz      :     1.000758  p :     3.004871
      px      :     1.003748
      py      :     1.000365
      dz2     :     0.042156  d :     0.442133
      dxz     :     0.067999
      dyz     :     0.105607
      dx2y2   :     0.111120
      dxy     :     0.115252
      f0      :     0.004752  f :     0.044857
      f+1     :     0.003180
      f-1     :     0.004121
      f+2     :     0.006571
      f-2     :     0.006707
      f+3     :     0.007505
      f-3     :     0.012021
 64 C s       :     2.760636  s :     2.760636
      pz      :     1.011779  p :     3.031941
      px      :     0.992913
      py      :     1.027249
      dz2     :     0.054432  d :     0.415885
      dxz     :     0.084693
      dyz     :     0.086615
      dx2y2   :     0.099151
      dxy     :     0.090995
      f0      :     0.003670  f :     0.044996
      f+1     :     0.004275
      f-1     :     0.006675
      f+2     :     0.006482
      f-2     :     0.004621
      f+3     :     0.009893
      f-3     :     0.009380
 65 H s       :     0.814300  s :     0.814300
      pz      :     0.032257  p :     0.061269
      px      :     0.015391
      py      :     0.013621
 66 H s       :     0.822157  s :     0.822157
      pz      :     0.015383  p :     0.052590
      px      :     0.010567
      py      :     0.026641
 67 H s       :     0.818093  s :     0.818093
      pz      :     0.019365  p :     0.056189
      px      :     0.019188
      py      :     0.017636
 68 H s       :     0.820825  s :     0.820825
      pz      :     0.027411  p :     0.049962
      px      :     0.012572
      py      :     0.009979
 69 H s       :     0.821035  s :     0.821035
      pz      :     0.030200  p :     0.061705
      px      :     0.017248
      py      :     0.014257
 70 H s       :     0.817261  s :     0.817261
      pz      :     0.024806  p :     0.061789
      px      :     0.014406
      py      :     0.022577
 71 H s       :     0.822266  s :     0.822266
      pz      :     0.024503  p :     0.048667
      px      :     0.010530
      py      :     0.013634
 72 H s       :     0.818072  s :     0.818072
      pz      :     0.020470  p :     0.053427
      px      :     0.013609
      py      :     0.019347
 73 H s       :     0.819441  s :     0.819441
      pz      :     0.029174  p :     0.060255
      px      :     0.014186
      py      :     0.016895
 74 H s       :     0.813082  s :     0.813082
      pz      :     0.020506  p :     0.055822
      px      :     0.024020
      py      :     0.011297
 75 C s       :     2.746630  s :     2.746630
      pz      :     1.019235  p :     3.028417
      px      :     0.988791
      py      :     1.020391
      dz2     :     0.050661  d :     0.442634
      dxz     :     0.123008
      dyz     :     0.077542
      dx2y2   :     0.087738
      dxy     :     0.103684
      f0      :     0.003481  f :     0.048761
      f+1     :     0.005621
      f-1     :     0.008954
      f+2     :     0.005118
      f-2     :     0.006569
      f+3     :     0.007430
      f-3     :     0.011587
 76 C s       :     2.756721  s :     2.756721
      pz      :     0.993054  p :     3.019465
      px      :     1.017611
      py      :     1.008800
      dz2     :     0.093047  d :     0.426419
      dxz     :     0.071223
      dyz     :     0.046648
      dx2y2   :     0.116442
      dxy     :     0.099059
      f0      :     0.006845  f :     0.045827
      f+1     :     0.004045
      f-1     :     0.001820
      f+2     :     0.008558
      f-2     :     0.007322
      f+3     :     0.008191
      f-3     :     0.009047
 77 C s       :     2.772946  s :     2.772946
      pz      :     1.003768  p :     3.017401
      px      :     1.002782
      py      :     1.010851
      dz2     :     0.053042  d :     0.426516
      dxz     :     0.113557
      dyz     :     0.072264
      dx2y2   :     0.087792
      dxy     :     0.099861
      f0      :     0.003443  f :     0.044482
      f+1     :     0.006081
      f-1     :     0.006283
      f+2     :     0.005451
      f-2     :     0.006193
      f+3     :     0.010314
      f-3     :     0.006715
 78 C s       :     2.795696  s :     2.795696
      pz      :     1.007802  p :     3.010911
      px      :     0.994544
      py      :     1.008566
      dz2     :     0.071103  d :     0.391389
      dxz     :     0.083109
      dyz     :     0.065740
      dx2y2   :     0.078454
      dxy     :     0.092983
      f0      :     0.003833  f :     0.039994
      f+1     :     0.003939
      f-1     :     0.005526
      f+2     :     0.005571
      f-2     :     0.006581
      f+3     :     0.008592
      f-3     :     0.005952
 79 C s       :     2.763458  s :     2.763458
      pz      :     0.998004  p :     3.015550
      px      :     0.998644
      py      :     1.018902
      dz2     :     0.075803  d :     0.428193
      dxz     :     0.078968
      dyz     :     0.069782
      dx2y2   :     0.112075
      dxy     :     0.091565
      f0      :     0.004637  f :     0.046090
      f+1     :     0.006144
      f-1     :     0.003905
      f+2     :     0.008734
      f-2     :     0.005961
      f+3     :     0.006906
      f-3     :     0.009802
 80 H s       :     0.815546  s :     0.815546
      pz      :     0.020922  p :     0.056108
      px      :     0.021981
      py      :     0.013205
 81 H s       :     0.818301  s :     0.818301
      pz      :     0.025556  p :     0.063776
      px      :     0.020174
      py      :     0.018046
 82 H s       :     0.811036  s :     0.811036
      pz      :     0.030915  p :     0.051184
      px      :     0.009980
      py      :     0.010289
 83 H s       :     0.811524  s :     0.811524
      pz      :     0.017656  p :     0.062374
      px      :     0.014554
      py      :     0.030164
 84 H s       :     0.822944  s :     0.822944
      pz      :     0.022783  p :     0.050225
      px      :     0.016902
      py      :     0.010540
 85 H s       :     0.818134  s :     0.818134
      pz      :     0.018987  p :     0.054901
      px      :     0.015590
      py      :     0.020323
 86 H s       :     0.822206  s :     0.822206
      pz      :     0.015728  p :     0.047064
      px      :     0.013687
      py      :     0.017649
 87 H s       :     0.824019  s :     0.824019
      pz      :     0.029654  p :     0.053041
      px      :     0.013350
      py      :     0.010037
 88 H s       :     0.810466  s :     0.810466
      pz      :     0.020698  p :     0.061688
      px      :     0.014332
      py      :     0.026658
 89 H s       :     0.819630  s :     0.819630
      pz      :     0.028245  p :     0.051353
      px      :     0.012203
      py      :     0.010905


                      *****************************
                      * 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      6.1909     6.0000    -0.1909     3.9019     3.9019     0.0000
  1 C      6.1610     6.0000    -0.1610     3.9046     3.9046     0.0000
  2 C      6.1325     6.0000    -0.1325     3.9016     3.9016     0.0000
  3 C      6.1994     6.0000    -0.1994     3.9024     3.9024     0.0000
  4 C      6.1348     6.0000    -0.1348     3.8604     3.8604     0.0000
  5 H      0.8954     1.0000     0.1046     0.9728     0.9728     0.0000
  6 H      0.9255     1.0000     0.0745     0.9768     0.9768     0.0000
  7 H      0.9212     1.0000     0.0788     0.9757     0.9757     0.0000
  8 H      0.9123     1.0000     0.0877     0.9806     0.9806     0.0000
  9 H      0.9201     1.0000     0.0799     0.9758     0.9758     0.0000
 10 H      0.9159     1.0000     0.0841     0.9693     0.9693    -0.0000
 11 H      0.9045     1.0000     0.0955     0.9663     0.9663     0.0000
 12 H      0.9168     1.0000     0.0832     0.9709     0.9709     0.0000
 13 H      0.9404     1.0000     0.0596     0.9963     0.9963     0.0000
 14 H      0.9251     1.0000     0.0749     0.9713     0.9713     0.0000
 15 C      6.1805     6.0000    -0.1805     3.9254     3.9254     0.0000
 16 C      6.1443     6.0000    -0.1443     3.8821     3.8821     0.0000
 17 C      6.2036     6.0000    -0.2036     3.8648     3.8648    -0.0000
 18 C      6.1440     6.0000    -0.1440     3.8824     3.8824    -0.0000
 19 C      6.1354     6.0000    -0.1354     3.8957     3.8957     0.0000
 20 H      0.9199     1.0000     0.0801     0.9730     0.9730     0.0000
 21 H      0.9123     1.0000     0.0877     0.9803     0.9803     0.0000
 22 H      0.9220     1.0000     0.0780     0.9753     0.9753     0.0000
 23 H      0.9115     1.0000     0.0885     0.9797     0.9797     0.0000
 24 H      0.9220     1.0000     0.0780     0.9745     0.9745     0.0000
 25 H      0.9212     1.0000     0.0788     0.9744     0.9744    -0.0000
 26 H      0.9215     1.0000     0.0785     0.9782     0.9782    -0.0000
 27 H      0.9278     1.0000     0.0722     0.9822     0.9822     0.0000
 28 H      0.9117     1.0000     0.0883     0.9774     0.9774     0.0000
 29 H      0.9233     1.0000     0.0767     0.9789     0.9789     0.0000
 30 C      6.1514     6.0000    -0.1514     3.8865     3.8865     0.0000
 31 C      6.2146     6.0000    -0.2146     3.8947     3.8947     0.0000
 32 C      6.1162     6.0000    -0.1162     3.8897     3.8897    -0.0000
 33 C      6.1883     6.0000    -0.1883     3.8870     3.8870    -0.0000
 34 C      6.1852     6.0000    -0.1852     3.8708     3.8708     0.0000
 35 H      0.9071     1.0000     0.0929     0.9752     0.9752    -0.0000
 36 H      0.9226     1.0000     0.0774     0.9765     0.9765     0.0000
 37 H      0.9070     1.0000     0.0930     0.9737     0.9737     0.0000
 38 H      0.9146     1.0000     0.0854     0.9754     0.9754     0.0000
 39 H      0.9117     1.0000     0.0883     0.9781     0.9781     0.0000
 40 H      0.9219     1.0000     0.0781     0.9802     0.9802     0.0000
 41 H      0.9107     1.0000     0.0893     0.9791     0.9791    -0.0000
 42 H      0.9177     1.0000     0.0823     0.9731     0.9731     0.0000
 43 H      0.9187     1.0000     0.0813     0.9801     0.9801     0.0000
 44 H      0.9072     1.0000     0.0928     0.9713     0.9713     0.0000
 45 C      6.1577     6.0000    -0.1577     3.8941     3.8941    -0.0000
 46 C      6.1587     6.0000    -0.1587     3.8962     3.8962    -0.0000
 47 C      6.1600     6.0000    -0.1600     3.8849     3.8849     0.0000
 48 C      6.1539     6.0000    -0.1539     3.8989     3.8989     0.0000
 49 C      6.1863     6.0000    -0.1863     3.8719     3.8719     0.0000
 50 H      0.9262     1.0000     0.0738     0.9751     0.9751    -0.0000
 51 H      0.9032     1.0000     0.0968     0.9766     0.9766     0.0000
 52 H      0.9130     1.0000     0.0870     0.9724     0.9724     0.0000
 53 H      0.9253     1.0000     0.0747     0.9775     0.9775     0.0000
 54 H      0.9252     1.0000     0.0748     0.9817     0.9817    -0.0000
 55 H      0.9149     1.0000     0.0851     0.9754     0.9754     0.0000
 56 H      0.9097     1.0000     0.0903     0.9777     0.9777     0.0000
 57 H      0.9220     1.0000     0.0780     0.9843     0.9843     0.0000
 58 H      0.9217     1.0000     0.0783     0.9762     0.9762     0.0000
 59 H      0.9222     1.0000     0.0778     0.9700     0.9700    -0.0000
 60 C      6.1773     6.0000    -0.1773     3.8727     3.8727     0.0000
 61 C      6.1645     6.0000    -0.1645     3.9085     3.9085    -0.0000
 62 C      6.1131     6.0000    -0.1131     3.8959     3.8959    -0.0000
 63 C      6.1938     6.0000    -0.1938     3.9063     3.9063     0.0000
 64 C      6.1426     6.0000    -0.1426     3.8715     3.8715     0.0000
 65 H      0.9281     1.0000     0.0719     0.9823     0.9823     0.0000
 66 H      0.9183     1.0000     0.0817     0.9752     0.9752     0.0000
 67 H      0.9205     1.0000     0.0795     0.9791     0.9791    -0.0000
 68 H      0.9153     1.0000     0.0847     0.9729     0.9729    -0.0000
 69 H      0.9148     1.0000     0.0852     0.9770     0.9770    -0.0000
 70 H      0.9269     1.0000     0.0731     0.9825     0.9825    -0.0000
 71 H      0.9221     1.0000     0.0779     0.9735     0.9735     0.0000
 72 H      0.9142     1.0000     0.0858     0.9680     0.9680    -0.0000
 73 H      0.9176     1.0000     0.0824     0.9784     0.9784     0.0000
 74 H      0.9356     1.0000     0.0644     0.9863     0.9863     0.0000
 75 C      6.1857     6.0000    -0.1857     3.8794     3.8794     0.0000
 76 C      6.1047     6.0000    -0.1047     3.8682     3.8682     0.0000
 77 C      6.1771     6.0000    -0.1771     3.9013     3.9013     0.0000
 78 C      6.1963     6.0000    -0.1963     3.9142     3.9142    -0.0000
 79 C      6.1185     6.0000    -0.1185     3.8806     3.8806    -0.0000
 80 H      0.9274     1.0000     0.0726     0.9818     0.9818     0.0000
 81 H      0.9268     1.0000     0.0732     0.9725     0.9725     0.0000
 82 H      0.9463     1.0000     0.0537     0.9922     0.9922     0.0000
 83 H      0.9160     1.0000     0.0840     0.9786     0.9786    -0.0000
 84 H      0.9131     1.0000     0.0869     0.9685     0.9685     0.0000
 85 H      0.9203     1.0000     0.0797     0.9749     0.9749     0.0000
 86 H      0.9254     1.0000     0.0746     0.9732     0.9732     0.0000
 87 H      0.9006     1.0000     0.0994     0.9714     0.9714     0.0000
 88 H      0.9240     1.0000     0.0760     0.9769     0.9769     0.0000
 89 H      0.9215     1.0000     0.0785     0.9753     0.9753    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9632 B(  0-C ,  4-C ) :   0.9764 B(  0-C ,  5-H ) :   0.9781 
B(  0-C ,  6-H ) :   1.0010 B(  1-C ,  2-C ) :   0.9861 B(  1-C ,  7-H ) :   1.0009 
B(  1-C ,  8-H ) :   0.9889 B(  2-C ,  3-C ) :   0.9776 B(  2-C ,  9-H ) :   0.9899 
B(  2-C , 10-H ) :   0.9839 B(  3-C ,  4-C ) :   0.9429 B(  3-C , 11-H ) :   0.9842 
B(  3-C , 12-H ) :   1.0046 B(  4-C , 13-H ) :   1.0025 B(  4-C , 14-H ) :   0.9964 
B( 15-C , 16-C ) :   0.9776 B( 15-C , 19-C ) :   0.9811 B( 15-C , 20-H ) :   0.9899 
B( 15-C , 21-H ) :   0.9931 B( 16-C , 17-C ) :   0.9610 B( 16-C , 22-H ) :   0.9926 
B( 16-C , 23-H ) :   0.9878 B( 17-C , 18-C ) :   0.9551 B( 17-C , 24-H ) :   0.9962 
B( 17-C , 25-H ) :   0.9936 B( 18-C , 19-C ) :   0.9708 B( 18-C , 26-H ) :   0.9919 
B( 18-C , 27-H ) :   0.9998 B( 19-C , 28-H ) :   0.9843 B( 19-C , 29-H ) :   0.9930 
B( 30-C , 31-C ) :   0.9659 B( 30-C , 34-C ) :   0.9787 B( 30-C , 35-H ) :   0.9892 
B( 30-C , 36-H ) :   0.9930 B( 31-C , 32-C ) :   0.9695 B( 31-C , 37-H ) :   0.9886 
B( 31-C , 38-H ) :   0.9982 B( 32-C , 33-C ) :   0.9788 B( 32-C , 39-H ) :   0.9888 
B( 32-C , 40-H ) :   0.9967 B( 33-C , 34-C ) :   0.9532 B( 33-C , 41-H ) :   0.9955 
B( 33-C , 42-H ) :   0.9914 B( 34-C , 43-H ) :   0.9901 B( 34-C , 44-H ) :   0.9863 
B( 45-C , 46-C ) :   0.9745 B( 45-C , 49-C ) :   0.9670 B( 45-C , 50-H ) :   0.9957 
B( 45-C , 51-H ) :   0.9844 B( 46-C , 47-C ) :   0.9676 B( 46-C , 52-H ) :   0.9893 
B( 46-C , 53-H ) :   0.9968 B( 47-C , 48-C ) :   0.9677 B( 47-C , 54-H ) :   0.9987 
B( 47-C , 55-H ) :   0.9917 B( 48-C , 49-C ) :   0.9628 B( 48-C , 56-H ) :   0.9937 
B( 48-C , 57-H ) :   0.9976 B( 49-C , 58-H ) :   0.9960 B( 49-C , 59-H ) :   0.9925 
B( 60-C , 61-C ) :   0.9640 B( 60-C , 64-C ) :   0.9588 B( 60-C , 65-H ) :   1.0024 
B( 60-C , 66-H ) :   0.9896 B( 61-C , 62-C ) :   0.9819 B( 61-C , 67-H ) :   0.9938 
B( 61-C , 68-H ) :   0.9887 B( 62-C , 63-C ) :   0.9705 B( 62-C , 69-H ) :   0.9879 
B( 62-C , 70-H ) :   0.9967 B( 63-C , 64-C ) :   0.9702 B( 63-C , 71-H ) :   0.9937 
B( 63-C , 72-H ) :   1.0004 B( 64-C , 73-H ) :   0.9844 B( 64-C , 74-H ) :   0.9906 
B( 75-C , 76-C ) :   0.9618 B( 75-C , 79-C ) :   0.9506 B( 75-C , 80-H ) :   0.9933 
B( 75-C , 81-H ) :   1.0007 B( 76-C , 77-C ) :   0.9691 B( 76-C , 82-H ) :   0.9911 
B( 76-C , 83-H ) :   0.9904 B( 77-C , 78-C ) :   0.9716 B( 77-C , 84-H ) :   0.9959 
B( 77-C , 85-H ) :   0.9943 B( 78-C , 79-C ) :   0.9872 B( 78-C , 86-H ) :   0.9930 
B( 78-C , 87-H ) :   0.9836 B( 79-C , 88-H ) :   1.0007 B( 79-C , 89-H ) :   0.9918 


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

Total SCF time: 0 days 0 hours 3 min 36 sec 

Total time                  ....     216.460 sec
Sum of individual times     ....     212.496 sec  ( 98.2%)

Fock matrix formation       ....     199.275 sec  ( 92.1%)
  Split-RI-J                ....      18.824 sec  (  9.4% of F)
  Chain of spheres X        ....     179.567 sec  ( 90.1% of F)
Diagonalization             ....       1.994 sec  (  0.9%)
Density matrix formation    ....       0.323 sec  (  0.1%)
Population analysis         ....       0.511 sec  (  0.2%)
Initial guess               ....       1.963 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.528 sec  (  0.7%)
SOSCF solution              ....       1.827 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 278.6 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 (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.846 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 (    1.617 sec)
  Aux angular momentum 1               ... done (    2.544 sec)
  Aux angular momentum 2               ... done (    2.600 sec)
  Aux angular momentum 3               ... done (    1.710 sec)
  Aux angular momentum 4               ... done (    0.710 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.639 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.988 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.492 sec

  Phase 2 completed in     8.008 sec
RI-Integral transformation completed in    17.655 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 =  1245.867 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062140770 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                  ...    24200
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4114.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6528e-01 (   8.3 sec)
     CP-SCF ITERATION   1:   3.5194e-02 (   8.4 sec)
     CP-SCF ITERATION   2:   7.8313e-03 (   8.6 sec)
     CP-SCF ITERATION   3:   1.5806e-03 (   8.5 sec)
     CP-SCF ITERATION   4:   4.9842e-04 (   8.5 sec)
     CP-SCF ITERATION   5:   9.2896e-05 (   8.4 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   406870
Total number of batches                      ...     6401
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4521
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 :   -0.198267
   1 C :   -0.169004
   2 C :   -0.140806
   3 C :   -0.207647
   4 C :   -0.144023
   5 H :    0.108350
   6 H :    0.078565
   7 H :    0.083079
   8 H :    0.091305
   9 H :    0.084098
  10 H :    0.087990
  11 H :    0.099616
  12 H :    0.087374
  13 H :    0.064583
  14 H :    0.078913
  15 C :   -0.187943
  16 C :   -0.152055
  17 C :   -0.210833
  18 C :   -0.152399
  19 C :   -0.143083
  20 H :    0.083863
  21 H :    0.091565
  22 H :    0.081829
  23 H :    0.092373
  24 H :    0.081823
  25 H :    0.082414
  26 H :    0.082597
  27 H :    0.076055
  28 H :    0.092232
  29 H :    0.080516
  30 C :   -0.158537
  31 C :   -0.222118
  32 C :   -0.123991
  33 C :   -0.196537
  34 C :   -0.192890
  35 H :    0.096604
  36 H :    0.081208
  37 H :    0.096646
  38 H :    0.089104
  39 H :    0.092046
  40 H :    0.081892
  41 H :    0.093216
  42 H :    0.086193
  43 H :    0.085357
  44 H :    0.096685
  45 C :   -0.164886
  46 C :   -0.166740
  47 C :   -0.167256
  48 C :   -0.160866
  49 C :   -0.194437
  50 H :    0.077582
  51 H :    0.100479
  52 H :    0.090676
  53 H :    0.078653
  54 H :    0.078606
  55 H :    0.088814
  56 H :    0.094041
  57 H :    0.081619
  58 H :    0.082014
  59 H :    0.081614
  60 C :   -0.184487
  61 C :   -0.173058
  62 C :   -0.120458
  63 C :   -0.202428
  64 C :   -0.149569
  65 H :    0.075729
  66 H :    0.085711
  67 H :    0.083323
  68 H :    0.088575
  69 H :    0.088942
  70 H :    0.077022
  71 H :    0.081766
  72 H :    0.089643
  73 H :    0.086295
  74 H :    0.068561
  75 C :   -0.193852
  76 C :   -0.111293
  77 C :   -0.185040
  78 C :   -0.204311
  79 C :   -0.126015
  80 H :    0.076446
  81 H :    0.077189
  82 H :    0.057431
  83 H :    0.088065
  84 H :    0.090674
  85 H :    0.083470
  86 H :    0.078403
  87 H :    0.103046
  88 H :    0.080042
  89 H :    0.082309
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247002
   1 C :   -0.247518
   2 C :   -0.245610
   3 C :   -0.254341
   4 C :   -0.257326
   5 H :    0.121185
   6 H :    0.129699
   7 H :    0.117337
   8 H :    0.126538
   9 H :    0.123688
  10 H :    0.127333
  11 H :    0.121707
  12 H :    0.126068
  13 H :    0.127027
  14 H :    0.121561
  15 C :   -0.251945
  16 C :   -0.228346
  17 C :   -0.271093
  18 C :   -0.246926
  19 C :   -0.241036
  20 H :    0.131152
  21 H :    0.112873
  22 H :    0.131454
  23 H :    0.118429
  24 H :    0.124100
  25 H :    0.120218
  26 H :    0.119282
  27 H :    0.123752
  28 H :    0.125067
  29 H :    0.134381
  30 C :   -0.238720
  31 C :   -0.231252
  32 C :   -0.232271
  33 C :   -0.237554
  34 C :   -0.248630
  35 H :    0.115600
  36 H :    0.126150
  37 H :    0.114652
  38 H :    0.115312
  39 H :    0.117515
  40 H :    0.118774
  41 H :    0.110166
  42 H :    0.121255
  43 H :    0.118042
  44 H :    0.125685
  45 C :   -0.252051
  46 C :   -0.239441
  47 C :   -0.227429
  48 C :   -0.231611
  49 C :   -0.237661
  50 H :    0.126394
  51 H :    0.120861
  52 H :    0.121414
  53 H :    0.119530
  54 H :    0.116660
  55 H :    0.112570
  56 H :    0.109949
  57 H :    0.117640
  58 H :    0.116208
  59 H :    0.126085
  60 C :   -0.250748
  61 C :   -0.248935
  62 C :   -0.239511
  63 C :   -0.265581
  64 C :   -0.256410
  65 H :    0.126023
  66 H :    0.126996
  67 H :    0.127401
  68 H :    0.130961
  69 H :    0.118980
  70 H :    0.122579
  71 H :    0.130737
  72 H :    0.130106
  73 H :    0.121995
  74 H :    0.132791
  75 C :   -0.269261
  76 C :   -0.251427
  77 C :   -0.264613
  78 C :   -0.242227
  79 C :   -0.256318
  80 H :    0.129929
  81 H :    0.119448
  82 H :    0.139324
  83 H :    0.127750
  84 H :    0.128527
  85 H :    0.128621
  86 H :    0.132433
  87 H :    0.124809
  88 H :    0.129388
  89 H :    0.130681

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779735  s :     2.779735
      pz      :     0.994350  p :     3.002014
      px      :     1.001724
      py      :     1.005941
      dz2     :     0.071632  d :     0.418974
      dxz     :     0.079193
      dyz     :     0.106036
      dx2y2   :     0.075330
      dxy     :     0.086783
      f0      :     0.007325  f :     0.046278
      f+1     :     0.005415
      f-1     :     0.006998
      f+2     :     0.006649
      f-2     :     0.007478
      f+3     :     0.005743
      f-3     :     0.006671
  1 C s       :     2.773396  s :     2.773396
      pz      :     0.996925  p :     3.004381
      px      :     1.001519
      py      :     1.005937
      dz2     :     0.099204  d :     0.423873
      dxz     :     0.095568
      dyz     :     0.086820
      dx2y2   :     0.101990
      dxy     :     0.040291
      f0      :     0.009452  f :     0.045867
      f+1     :     0.006189
      f-1     :     0.006662
      f+2     :     0.006697
      f-2     :     0.008390
      f+3     :     0.004416
      f-3     :     0.004061
  2 C s       :     2.773675  s :     2.773675
      pz      :     0.995956  p :     2.996304
      px      :     0.997005
      py      :     1.003342
      dz2     :     0.069321  d :     0.427612
      dxz     :     0.105457
      dyz     :     0.087700
      dx2y2   :     0.067296
      dxy     :     0.097838
      f0      :     0.006384  f :     0.048019
      f+1     :     0.008066
      f-1     :     0.006587
      f+2     :     0.005512
      f-2     :     0.007656
      f+3     :     0.008783
      f-3     :     0.005032
  3 C s       :     2.767062  s :     2.767062
      pz      :     0.996619  p :     3.009104
      px      :     1.000781
      py      :     1.011704
      dz2     :     0.094103  d :     0.430104
      dxz     :     0.073659
      dyz     :     0.105376
      dx2y2   :     0.095530
      dxy     :     0.061436
      f0      :     0.007023  f :     0.048070
      f+1     :     0.009914
      f-1     :     0.005387
      f+2     :     0.008851
      f-2     :     0.006353
      f+3     :     0.004093
      f-3     :     0.006448
  4 C s       :     2.774611  s :     2.774611
      pz      :     1.001578  p :     3.003338
      px      :     1.006034
      py      :     0.995727
      dz2     :     0.096850  d :     0.432557
      dxz     :     0.116405
      dyz     :     0.065091
      dx2y2   :     0.090249
      dxy     :     0.063962
      f0      :     0.006918  f :     0.046820
      f+1     :     0.007306
      f-1     :     0.008978
      f+2     :     0.005301
      f-2     :     0.006620
      f+3     :     0.006896
      f-3     :     0.004800
  5 H s       :     0.817163  s :     0.817163
      pz      :     0.015803  p :     0.061652
      px      :     0.028516
      py      :     0.017333
  6 H s       :     0.809134  s :     0.809134
      pz      :     0.023343  p :     0.061168
      px      :     0.015751
      py      :     0.022073
  7 H s       :     0.814881  s :     0.814881
      pz      :     0.015349  p :     0.067782
      px      :     0.016707
      py      :     0.035726
  8 H s       :     0.812819  s :     0.812819
      pz      :     0.016583  p :     0.060643
      px      :     0.031381
      py      :     0.012679
  9 H s       :     0.811363  s :     0.811363
      pz      :     0.015538  p :     0.064949
      px      :     0.022067
      py      :     0.027344
 10 H s       :     0.812488  s :     0.812488
      pz      :     0.024233  p :     0.060179
      px      :     0.017925
      py      :     0.018020
 11 H s       :     0.815612  s :     0.815612
      pz      :     0.012615  p :     0.062681
      px      :     0.034371
      py      :     0.015695
 12 H s       :     0.807698  s :     0.807698
      pz      :     0.021442  p :     0.066234
      px      :     0.014789
      py      :     0.030003
 13 H s       :     0.808984  s :     0.808984
      pz      :     0.027658  p :     0.063989
      px      :     0.021986
      py      :     0.014344
 14 H s       :     0.818178  s :     0.818178
      pz      :     0.012486  p :     0.060261
      px      :     0.015140
      py      :     0.032635
 15 C s       :     2.760989  s :     2.760989
      pz      :     1.007334  p :     3.004190
      px      :     0.989998
      py      :     1.006859
      dz2     :     0.071551  d :     0.438092
      dxz     :     0.103297
      dyz     :     0.096222
      dx2y2   :     0.096515
      dxy     :     0.070507
      f0      :     0.008802  f :     0.048673
      f+1     :     0.005940
      f-1     :     0.005772
      f+2     :     0.008310
      f-2     :     0.006893
      f+3     :     0.006660
      f-3     :     0.006296
 16 C s       :     2.785608  s :     2.785608
      pz      :     0.990982  p :     2.989926
      px      :     0.990312
      py      :     1.008631
      dz2     :     0.093309  d :     0.408257
      dxz     :     0.088060
      dyz     :     0.053561
      dx2y2   :     0.096431
      dxy     :     0.076896
      f0      :     0.004272  f :     0.044556
      f+1     :     0.006830
      f-1     :     0.006253
      f+2     :     0.005106
      f-2     :     0.008363
      f+3     :     0.007441
      f-3     :     0.006291
 17 C s       :     2.765989  s :     2.765989
      pz      :     1.010893  p :     3.002972
      px      :     0.979025
      py      :     1.013053
      dz2     :     0.070430  d :     0.452731
      dxz     :     0.108304
      dyz     :     0.078846
      dx2y2   :     0.073293
      dxy     :     0.121858
      f0      :     0.004994  f :     0.049401
      f+1     :     0.007625
      f-1     :     0.006882
      f+2     :     0.005817
      f-2     :     0.007633
      f+3     :     0.007952
      f-3     :     0.008498
 18 C s       :     2.767580  s :     2.767580
      pz      :     1.002220  p :     2.996385
      px      :     0.982343
      py      :     1.011822
      dz2     :     0.067954  d :     0.435382
      dxz     :     0.105179
      dyz     :     0.091939
      dx2y2   :     0.099946
      dxy     :     0.070365
      f0      :     0.005054  f :     0.047579
      f+1     :     0.009175
      f-1     :     0.005774
      f+2     :     0.007969
      f-2     :     0.005610
      f+3     :     0.005815
      f-3     :     0.008182
 19 C s       :     2.770385  s :     2.770385
      pz      :     1.002117  p :     2.995420
      px      :     0.982490
      py      :     1.010813
      dz2     :     0.106752  d :     0.426227
      dxz     :     0.065871
      dyz     :     0.068039
      dx2y2   :     0.077624
      dxy     :     0.107942
      f0      :     0.004036  f :     0.049003
      f+1     :     0.006477
      f-1     :     0.008226
      f+2     :     0.009196
      f-2     :     0.006784
      f+3     :     0.008413
      f-3     :     0.005871
 20 H s       :     0.810649  s :     0.810649
      pz      :     0.017653  p :     0.058199
      px      :     0.013299
      py      :     0.027247
 21 H s       :     0.813238  s :     0.813238
      pz      :     0.022463  p :     0.073889
      px      :     0.033244
      py      :     0.018182
 22 H s       :     0.811541  s :     0.811541
      pz      :     0.029484  p :     0.057005
      px      :     0.012060
      py      :     0.015460
 23 H s       :     0.813964  s :     0.813964
      pz      :     0.014196  p :     0.067607
      px      :     0.016994
      py      :     0.036416
 24 H s       :     0.813290  s :     0.813290
      pz      :     0.026414  p :     0.062610
      px      :     0.019165
      py      :     0.017032
 25 H s       :     0.817480  s :     0.817480
      pz      :     0.016229  p :     0.062302
      px      :     0.024539
      py      :     0.021535
 26 H s       :     0.812454  s :     0.812454
      pz      :     0.021294  p :     0.068263
      px      :     0.015397
      py      :     0.031573
 27 H s       :     0.813334  s :     0.813334
      pz      :     0.029533  p :     0.062915
      px      :     0.020118
      py      :     0.013263
 28 H s       :     0.809950  s :     0.809950
      pz      :     0.013320  p :     0.064984
      px      :     0.022810
      py      :     0.028853
 29 H s       :     0.804508  s :     0.804508
      pz      :     0.031028  p :     0.061111
      px      :     0.015509
      py      :     0.014574
 30 C s       :     2.794105  s :     2.794105
      pz      :     0.994296  p :     3.001968
      px      :     0.992536
      py      :     1.015135
      dz2     :     0.057463  d :     0.400989
      dxz     :     0.106505
      dyz     :     0.088399
      dx2y2   :     0.075031
      dxy     :     0.073591
      f0      :     0.005332  f :     0.041658
      f+1     :     0.009009
      f-1     :     0.004038
      f+2     :     0.005337
      f-2     :     0.006242
      f+3     :     0.007406
      f-3     :     0.004294
 31 C s       :     2.806918  s :     2.806918
      pz      :     0.992320  p :     3.009202
      px      :     0.994312
      py      :     1.022570
      dz2     :     0.079091  d :     0.376883
      dxz     :     0.085391
      dyz     :     0.071990
      dx2y2   :     0.097551
      dxy     :     0.042861
      f0      :     0.007110  f :     0.038249
      f+1     :     0.005030
      f-1     :     0.004985
      f+2     :     0.005584
      f-2     :     0.007254
      f+3     :     0.003709
      f-3     :     0.004576
 32 C s       :     2.789622  s :     2.789622
      pz      :     0.997620  p :     3.010519
      px      :     0.997075
      py      :     1.015824
      dz2     :     0.092324  d :     0.390436
      dxz     :     0.061075
      dyz     :     0.076101
      dx2y2   :     0.063543
      dxy     :     0.097393
      f0      :     0.005034  f :     0.041694
      f+1     :     0.006107
      f-1     :     0.006871
      f+2     :     0.007264
      f-2     :     0.004531
      f+3     :     0.007019
      f-3     :     0.004868
 33 C s       :     2.789175  s :     2.789175
      pz      :     0.998197  p :     3.013339
      px      :     1.005015
      py      :     1.010127
      dz2     :     0.085916  d :     0.393895
      dxz     :     0.108864
      dyz     :     0.046098
      dx2y2   :     0.097741
      dxy     :     0.055274
      f0      :     0.005389  f :     0.041145
      f+1     :     0.007483
      f-1     :     0.006355
      f+2     :     0.004541
      f-2     :     0.005966
      f+3     :     0.004612
      f-3     :     0.006799
 34 C s       :     2.784531  s :     2.784531
      pz      :     0.993320  p :     3.014212
      px      :     1.008299
      py      :     1.012593
      dz2     :     0.080194  d :     0.406105
      dxz     :     0.090611
      dyz     :     0.086911
      dx2y2   :     0.046453
      dxy     :     0.101935
      f0      :     0.006653  f :     0.043782
      f+1     :     0.008661
      f-1     :     0.004198
      f+2     :     0.007793
      f-2     :     0.005813
      f+3     :     0.006315
      f-3     :     0.004347
 35 H s       :     0.816495  s :     0.816495
      pz      :     0.027826  p :     0.067906
      px      :     0.017435
      py      :     0.022644
 36 H s       :     0.813927  s :     0.813927
      pz      :     0.015618  p :     0.059923
      px      :     0.015040
      py      :     0.029265
 37 H s       :     0.821066  s :     0.821066
      pz      :     0.014690  p :     0.064282
      px      :     0.014442
      py      :     0.035150
 38 H s       :     0.819746  s :     0.819746
      pz      :     0.015461  p :     0.064942
      px      :     0.033431
      py      :     0.016050
 39 H s       :     0.817042  s :     0.817042
      pz      :     0.032088  p :     0.065443
      px      :     0.013700
      py      :     0.019655
 40 H s       :     0.811995  s :     0.811995
      pz      :     0.015341  p :     0.069231
      px      :     0.026414
      py      :     0.027476
 41 H s       :     0.818641  s :     0.818641
      pz      :     0.030748  p :     0.071193
      px      :     0.023714
      py      :     0.016730
 42 H s       :     0.816500  s :     0.816500
      pz      :     0.013500  p :     0.062245
      px      :     0.013017
      py      :     0.035728
 43 H s       :     0.814255  s :     0.814255
      pz      :     0.015199  p :     0.067703
      px      :     0.024420
      py      :     0.028084
 44 H s       :     0.810996  s :     0.810996
      pz      :     0.022821  p :     0.063318
      px      :     0.016234
      py      :     0.024263
 45 C s       :     2.774079  s :     2.774079
      pz      :     1.010588  p :     3.007190
      px      :     1.000196
      py      :     0.996405
      dz2     :     0.050823  d :     0.424411
      dxz     :     0.090255
      dyz     :     0.102757
      dx2y2   :     0.102109
      dxy     :     0.078468
      f0      :     0.005563  f :     0.046371
      f+1     :     0.006212
      f-1     :     0.005847
      f+2     :     0.006608
      f-2     :     0.005983
      f+3     :     0.006768
      f-3     :     0.009391
 46 C s       :     2.778861  s :     2.778861
      pz      :     0.997836  p :     2.995274
      px      :     1.003749
      py      :     0.993689
      dz2     :     0.103352  d :     0.420278
      dxz     :     0.040886
      dyz     :     0.095749
      dx2y2   :     0.108586
      dxy     :     0.071705
      f0      :     0.004063  f :     0.045028
      f+1     :     0.004784
      f-1     :     0.008027
      f+2     :     0.006457
      f-2     :     0.008120
      f+3     :     0.008439
      f-3     :     0.005137
 47 C s       :     2.764711  s :     2.764711
      pz      :     1.012361  p :     3.007913
      px      :     1.005605
      py      :     0.989947
      dz2     :     0.054034  d :     0.410376
      dxz     :     0.092136
      dyz     :     0.097980
      dx2y2   :     0.079095
      dxy     :     0.087131
      f0      :     0.006482  f :     0.044429
      f+1     :     0.005633
      f-1     :     0.005604
      f+2     :     0.006211
      f-2     :     0.006426
      f+3     :     0.007137
      f-3     :     0.006936
 48 C s       :     2.756813  s :     2.756813
      pz      :     1.020515  p :     3.019111
      px      :     1.007173
      py      :     0.991423
      dz2     :     0.101471  d :     0.409565
      dxz     :     0.049786
      dyz     :     0.062718
      dx2y2   :     0.107816
      dxy     :     0.087773
      f0      :     0.007249  f :     0.046122
      f+1     :     0.004241
      f-1     :     0.004104
      f+2     :     0.008489
      f-2     :     0.005441
      f+3     :     0.009196
      f-3     :     0.007401
 49 C s       :     2.791383  s :     2.791383
      pz      :     0.991955  p :     2.983091
      px      :     1.005333
      py      :     0.985804
      dz2     :     0.071578  d :     0.419174
      dxz     :     0.065456
      dyz     :     0.099269
      dx2y2   :     0.091024
      dxy     :     0.091846
      f0      :     0.004400  f :     0.044014
      f+1     :     0.005183
      f-1     :     0.006866
      f+2     :     0.007182
      f-2     :     0.005587
      f+3     :     0.007113
      f-3     :     0.007682
 50 H s       :     0.809893  s :     0.809893
      pz      :     0.021831  p :     0.063713
      px      :     0.026538
      py      :     0.015344
 51 H s       :     0.814798  s :     0.814798
      pz      :     0.022202  p :     0.064342
      px      :     0.014549
      py      :     0.027590
 52 H s       :     0.817040  s :     0.817040
      pz      :     0.033072  p :     0.061545
      px      :     0.015007
      py      :     0.013466
 53 H s       :     0.814823  s :     0.814823
      pz      :     0.014280  p :     0.065647
      px      :     0.037094
      py      :     0.014272
 54 H s       :     0.811376  s :     0.811376
      pz      :     0.024583  p :     0.071963
      px      :     0.018684
      py      :     0.028696
 55 H s       :     0.816342  s :     0.816342
      pz      :     0.022657  p :     0.071088
      px      :     0.027886
      py      :     0.020545
 56 H s       :     0.815177  s :     0.815177
      pz      :     0.020105  p :     0.074874
      px      :     0.035920
      py      :     0.018849
 57 H s       :     0.809915  s :     0.809915
      pz      :     0.038637  p :     0.072445
      px      :     0.016259
      py      :     0.017549
 58 H s       :     0.817213  s :     0.817213
      pz      :     0.018683  p :     0.066578
      px      :     0.029998
      py      :     0.017897
 59 H s       :     0.821612  s :     0.821612
      pz      :     0.027100  p :     0.052303
      px      :     0.010379
      py      :     0.014824
 60 C s       :     2.769593  s :     2.769593
      pz      :     1.008978  p :     2.990887
      px      :     0.997951
      py      :     0.983958
      dz2     :     0.079569  d :     0.441241
      dxz     :     0.081603
      dyz     :     0.061013
      dx2y2   :     0.122814
      dxy     :     0.096243
      f0      :     0.006481  f :     0.049027
      f+1     :     0.007307
      f-1     :     0.002637
      f+2     :     0.006819
      f-2     :     0.006673
      f+3     :     0.011163
      f-3     :     0.007947
 61 C s       :     2.777363  s :     2.777363
      pz      :     0.995078  p :     2.991469
      px      :     0.997235
      py      :     0.999156
      dz2     :     0.064441  d :     0.431184
      dxz     :     0.092051
      dyz     :     0.071338
      dx2y2   :     0.090351
      dxy     :     0.113002
      f0      :     0.005041  f :     0.048920
      f+1     :     0.004304
      f-1     :     0.006243
      f+2     :     0.004656
      f-2     :     0.008601
      f+3     :     0.010578
      f-3     :     0.009497
 62 C s       :     2.763528  s :     2.763528
      pz      :     1.011676  p :     3.001347
      px      :     0.993431
      py      :     0.996240
      dz2     :     0.056221  d :     0.426047
      dxz     :     0.090028
      dyz     :     0.088768
      dx2y2   :     0.102982
      dxy     :     0.088048
      f0      :     0.004512  f :     0.048589
      f+1     :     0.006154
      f-1     :     0.006410
      f+2     :     0.007454
      f-2     :     0.004744
      f+3     :     0.008801
      f-3     :     0.010514
 63 C s       :     2.768400  s :     2.768400
      pz      :     0.993908  p :     2.979536
      px      :     0.994109
      py      :     0.991519
      dz2     :     0.048345  d :     0.466820
      dxz     :     0.072918
      dyz     :     0.110200
      dx2y2   :     0.116022
      dxy     :     0.119335
      f0      :     0.005468  f :     0.050825
      f+1     :     0.003984
      f-1     :     0.005050
      f+2     :     0.007362
      f-2     :     0.007432
      f+3     :     0.008713
      f-3     :     0.012817
 64 C s       :     2.758894  s :     2.758894
      pz      :     1.004064  p :     3.005130
      px      :     0.984002
      py      :     1.017065
      dz2     :     0.060045  d :     0.441412
      dxz     :     0.089913
      dyz     :     0.091272
      dx2y2   :     0.103924
      dxy     :     0.096257
      f0      :     0.004470  f :     0.050974
      f+1     :     0.005078
      f-1     :     0.007510
      f+2     :     0.007322
      f-2     :     0.005520
      f+3     :     0.010815
      f-3     :     0.010258
 65 H s       :     0.806873  s :     0.806873
      pz      :     0.035079  p :     0.067104
      px      :     0.016945
      py      :     0.015080
 66 H s       :     0.814742  s :     0.814742
      pz      :     0.017035  p :     0.058262
      px      :     0.012002
      py      :     0.029224
 67 H s       :     0.810800  s :     0.810800
      pz      :     0.021213  p :     0.061798
      px      :     0.021183
      py      :     0.019402
 68 H s       :     0.813561  s :     0.813561
      pz      :     0.029927  p :     0.055477
      px      :     0.014193
      py      :     0.011357
 69 H s       :     0.813786  s :     0.813786
      pz      :     0.032622  p :     0.067235
      px      :     0.018918
      py      :     0.015695
 70 H s       :     0.809993  s :     0.809993
      pz      :     0.026881  p :     0.067428
      px      :     0.015875
      py      :     0.024672
 71 H s       :     0.814912  s :     0.814912
      pz      :     0.026917  p :     0.054350
      px      :     0.012016
      py      :     0.015417
 72 H s       :     0.810745  s :     0.810745
      pz      :     0.022440  p :     0.059149
      px      :     0.015252
      py      :     0.021457
 73 H s       :     0.812116  s :     0.812116
      pz      :     0.031598  p :     0.065889
      px      :     0.015696
      py      :     0.018595
 74 H s       :     0.805673  s :     0.805673
      pz      :     0.022398  p :     0.061536
      px      :     0.026409
      py      :     0.012729
 75 C s       :     2.744839  s :     2.744839
      pz      :     1.011180  p :     3.002017
      px      :     0.980095
      py      :     1.010743
      dz2     :     0.055976  d :     0.467607
      dxz     :     0.127677
      dyz     :     0.082660
      dx2y2   :     0.092172
      dxy     :     0.109123
      f0      :     0.004288  f :     0.054798
      f+1     :     0.006454
      f-1     :     0.009598
      f+2     :     0.005942
      f-2     :     0.007801
      f+3     :     0.008335
      f-3     :     0.012379
 76 C s       :     2.754935  s :     2.754935
      pz      :     0.985440  p :     2.993046
      px      :     1.007368
      py      :     1.000238
      dz2     :     0.098174  d :     0.451632
      dxz     :     0.076213
      dyz     :     0.052494
      dx2y2   :     0.120793
      dxy     :     0.103959
      f0      :     0.007825  f :     0.051814
      f+1     :     0.004890
      f-1     :     0.002562
      f+2     :     0.009265
      f-2     :     0.008089
      f+3     :     0.009170
      f-3     :     0.010012
 77 C s       :     2.771169  s :     2.771169
      pz      :     0.996066  p :     2.991574
      px      :     0.993665
      py      :     1.001844
      dz2     :     0.058373  d :     0.451466
      dxz     :     0.117847
      dyz     :     0.077864
      dx2y2   :     0.093159
      dxy     :     0.104223
      f0      :     0.004226  f :     0.050405
      f+1     :     0.006929
      f-1     :     0.006988
      f+2     :     0.006516
      f-2     :     0.007030
      f+3     :     0.011091
      f-3     :     0.007625
 78 C s       :     2.793991  s :     2.793991
      pz      :     1.000382  p :     2.985684
      px      :     0.985586
      py      :     0.999716
      dz2     :     0.076297  d :     0.416824
      dxz     :     0.087830
      dyz     :     0.071437
      dx2y2   :     0.083980
      dxy     :     0.097280
      f0      :     0.004672  f :     0.045728
      f+1     :     0.004834
      f-1     :     0.006256
      f+2     :     0.006480
      f-2     :     0.007297
      f+3     :     0.009375
      f-3     :     0.006813
 79 C s       :     2.761661  s :     2.761661
      pz      :     0.990703  p :     2.989598
      px      :     0.988698
      py      :     1.010197
      dz2     :     0.081039  d :     0.453046
      dxz     :     0.083775
      dyz     :     0.075326
      dx2y2   :     0.116441
      dxy     :     0.096465
      f0      :     0.005507  f :     0.052012
      f+1     :     0.007023
      f-1     :     0.004675
      f+2     :     0.009475
      f-2     :     0.006812
      f+3     :     0.007899
      f-3     :     0.010621
 80 H s       :     0.808290  s :     0.808290
      pz      :     0.022823  p :     0.061781
      px      :     0.024220
      py      :     0.014738
 81 H s       :     0.810987  s :     0.810987
      pz      :     0.027720  p :     0.069565
      px      :     0.022153
      py      :     0.019692
 82 H s       :     0.803740  s :     0.803740
      pz      :     0.033804  p :     0.056935
      px      :     0.011428
      py      :     0.011703
 83 H s       :     0.804225  s :     0.804225
      pz      :     0.019230  p :     0.068024
      px      :     0.016031
      py      :     0.032764
 84 H s       :     0.815647  s :     0.815647
      pz      :     0.025045  p :     0.055826
      px      :     0.018860
      py      :     0.011922
 85 H s       :     0.810816  s :     0.810816
      pz      :     0.020789  p :     0.060563
      px      :     0.017402
      py      :     0.022372
 86 H s       :     0.814862  s :     0.814862
      pz      :     0.017505  p :     0.052705
      px      :     0.015508
      py      :     0.019692
 87 H s       :     0.816731  s :     0.816731
      pz      :     0.032159  p :     0.058460
      px      :     0.014941
      py      :     0.011360
 88 H s       :     0.803219  s :     0.803219
      pz      :     0.022531  p :     0.067393
      px      :     0.015795
      py      :     0.029067
 89 H s       :     0.812364  s :     0.812364
      pz      :     0.030908  p :     0.056955
      px      :     0.013746
      py      :     0.012301


                      *****************************
                      * 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      6.1983     6.0000    -0.1983     4.0131     3.6852     0.3280
  1 C      6.1690     6.0000    -0.1690     4.0152     3.6906     0.3247
  2 C      6.1408     6.0000    -0.1408     4.0095     3.6869     0.3227
  3 C      6.2076     6.0000    -0.2076     4.0155     3.6910     0.3245
  4 C      6.1440     6.0000    -0.1440     3.9746     3.6457     0.3288
  5 H      0.8917     1.0000     0.1083     0.9815     0.9293     0.0522
  6 H      0.9214     1.0000     0.0786     0.9863     0.9318     0.0545
  7 H      0.9169     1.0000     0.0831     0.9850     0.9337     0.0513
  8 H      0.9087     1.0000     0.0913     0.9900     0.9356     0.0544
  9 H      0.9159     1.0000     0.0841     0.9851     0.9333     0.0518
 10 H      0.9120     1.0000     0.0880     0.9787     0.9252     0.0535
 11 H      0.9004     1.0000     0.0996     0.9751     0.9234     0.0517
 12 H      0.9126     1.0000     0.0874     0.9799     0.9280     0.0518
 13 H      0.9354     1.0000     0.0646     1.0054     0.9529     0.0525
 14 H      0.9211     1.0000     0.0789     0.9811     0.9256     0.0556
 15 C      6.1879     6.0000    -0.1879     4.0332     3.7186     0.3145
 16 C      6.1521     6.0000    -0.1521     3.9906     3.6674     0.3232
 17 C      6.2108     6.0000    -0.2108     3.9772     3.6542     0.3230
 18 C      6.1524     6.0000    -0.1524     3.9922     3.6714     0.3207
 19 C      6.1431     6.0000    -0.1431     4.0019     3.6853     0.3166
 20 H      0.9161     1.0000     0.0839     0.9826     0.9285     0.0541
 21 H      0.9084     1.0000     0.0916     0.9893     0.9412     0.0481
 22 H      0.9182     1.0000     0.0818     0.9849     0.9298     0.0551
 23 H      0.9076     1.0000     0.0924     0.9887     0.9384     0.0503
 24 H      0.9182     1.0000     0.0818     0.9840     0.9304     0.0536
 25 H      0.9176     1.0000     0.0824     0.9845     0.9302     0.0543
 26 H      0.9174     1.0000     0.0826     0.9876     0.9372     0.0504
 27 H      0.9239     1.0000     0.0761     0.9919     0.9384     0.0535
 28 H      0.9078     1.0000     0.0922     0.9864     0.9362     0.0502
 29 H      0.9195     1.0000     0.0805     0.9884     0.9353     0.0531
 30 C      6.1585     6.0000    -0.1585     3.9956     3.6700     0.3256
 31 C      6.2221     6.0000    -0.2221     4.0091     3.6740     0.3351
 32 C      6.1240     6.0000    -0.1240     3.9965     3.6753     0.3212
 33 C      6.1965     6.0000    -0.1965     4.0015     3.6733     0.3281
 34 C      6.1929     6.0000    -0.1929     3.9847     3.6582     0.3265
 35 H      0.9034     1.0000     0.0966     0.9843     0.9339     0.0504
 36 H      0.9188     1.0000     0.0812     0.9864     0.9314     0.0550
 37 H      0.9034     1.0000     0.0966     0.9830     0.9303     0.0527
 38 H      0.9109     1.0000     0.0891     0.9849     0.9320     0.0528
 39 H      0.9080     1.0000     0.0920     0.9874     0.9365     0.0509
 40 H      0.9181     1.0000     0.0819     0.9897     0.9389     0.0508
 41 H      0.9068     1.0000     0.0932     0.9881     0.9387     0.0495
 42 H      0.9138     1.0000     0.0862     0.9826     0.9294     0.0532
 43 H      0.9146     1.0000     0.0854     0.9893     0.9390     0.0503
 44 H      0.9033     1.0000     0.0967     0.9805     0.9280     0.0524
 45 C      6.1649     6.0000    -0.1649     4.0016     3.6846     0.3171
 46 C      6.1667     6.0000    -0.1667     4.0056     3.6844     0.3212
 47 C      6.1673     6.0000    -0.1673     3.9940     3.6768     0.3172
 48 C      6.1609     6.0000    -0.1609     4.0051     3.6940     0.3111
 49 C      6.1944     6.0000    -0.1944     3.9844     3.6550     0.3293
 50 H      0.9224     1.0000     0.0776     0.9849     0.9323     0.0526
 51 H      0.8995     1.0000     0.1005     0.9856     0.9348     0.0508
 52 H      0.9093     1.0000     0.0907     0.9819     0.9293     0.0526
 53 H      0.9213     1.0000     0.0787     0.9870     0.9352     0.0519
 54 H      0.9214     1.0000     0.0786     0.9914     0.9410     0.0504
 55 H      0.9112     1.0000     0.0888     0.9850     0.9349     0.0501
 56 H      0.9060     1.0000     0.0940     0.9867     0.9391     0.0476
 57 H      0.9184     1.0000     0.0816     0.9939     0.9440     0.0500
 58 H      0.9180     1.0000     0.0820     0.9861     0.9338     0.0522
 59 H      0.9184     1.0000     0.0816     0.9797     0.9226     0.0571
 60 C      6.1845     6.0000    -0.1845     3.9825     3.6599     0.3226
 61 C      6.1731     6.0000    -0.1731     4.0179     3.6956     0.3223
 62 C      6.1205     6.0000    -0.1205     3.9987     3.6880     0.3106
 63 C      6.2024     6.0000    -0.2024     4.0191     3.6934     0.3257
 64 C      6.1496     6.0000    -0.1496     3.9788     3.6634     0.3155
 65 H      0.9243     1.0000     0.0757     0.9922     0.9393     0.0529
 66 H      0.9143     1.0000     0.0857     0.9846     0.9307     0.0539
 67 H      0.9167     1.0000     0.0833     0.9884     0.9358     0.0527
 68 H      0.9114     1.0000     0.0886     0.9820     0.9277     0.0544
 69 H      0.9111     1.0000     0.0889     0.9863     0.9366     0.0498
 70 H      0.9230     1.0000     0.0770     0.9920     0.9414     0.0505
 71 H      0.9182     1.0000     0.0818     0.9832     0.9262     0.0570
 72 H      0.9104     1.0000     0.0896     0.9773     0.9228     0.0546
 73 H      0.9137     1.0000     0.0863     0.9876     0.9369     0.0507
 74 H      0.9314     1.0000     0.0686     0.9960     0.9424     0.0536
 75 C      6.1939     6.0000    -0.1939     3.9898     3.6739     0.3160
 76 C      6.1113     6.0000    -0.1113     3.9723     3.6604     0.3119
 77 C      6.1850     6.0000    -0.1850     4.0103     3.6884     0.3219
 78 C      6.2043     6.0000    -0.2043     4.0246     3.6942     0.3305
 79 C      6.1260     6.0000    -0.1260     3.9857     3.6718     0.3139
 80 H      0.9236     1.0000     0.0764     0.9915     0.9380     0.0536
 81 H      0.9228     1.0000     0.0772     0.9819     0.9314     0.0505
 82 H      0.9426     1.0000     0.0574     1.0029     0.9459     0.0570
 83 H      0.9119     1.0000     0.0881     0.9878     0.9374     0.0504
 84 H      0.9093     1.0000     0.0907     0.9777     0.9230     0.0547
 85 H      0.9165     1.0000     0.0835     0.9844     0.9303     0.0541
 86 H      0.9216     1.0000     0.0784     0.9829     0.9252     0.0577
 87 H      0.8970     1.0000     0.1030     0.9803     0.9272     0.0531
 88 H      0.9200     1.0000     0.0800     0.9864     0.9348     0.0515
 89 H      0.9177     1.0000     0.0823     0.9850     0.9307     0.0543

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9006 B(  0-C ,  4-C ) :   0.9122 B(  0-C ,  5-H ) :   0.9364 
B(  0-C ,  6-H ) :   0.9569 B(  1-C ,  2-C ) :   0.9221 B(  1-C ,  7-H ) :   0.9599 
B(  1-C ,  8-H ) :   0.9452 B(  2-C ,  3-C ) :   0.9142 B(  2-C ,  9-H ) :   0.9487 
B(  2-C , 10-H ) :   0.9412 B(  3-C ,  4-C ) :   0.8823 B(  3-C , 11-H ) :   0.9427 
B(  3-C , 12-H ) :   0.9623 B(  4-C , 13-H ) :   0.9600 B(  4-C , 14-H ) :   0.9516 
B( 15-C , 16-C ) :   0.9137 B( 15-C , 19-C ) :   0.9226 B( 15-C , 20-H ) :   0.9468 
B( 15-C , 21-H ) :   0.9555 B( 16-C , 17-C ) :   0.8979 B( 16-C , 22-H ) :   0.9484 
B( 16-C , 23-H ) :   0.9479 B( 17-C , 18-C ) :   0.8962 B( 17-C , 24-H ) :   0.9535 
B( 17-C , 25-H ) :   0.9508 B( 18-C , 19-C ) :   0.9045 B( 18-C , 26-H ) :   0.9521 
B( 18-C , 27-H ) :   0.9572 B( 19-C , 28-H ) :   0.9447 B( 19-C , 29-H ) :   0.9507 
B( 30-C , 31-C ) :   0.8992 B( 30-C , 34-C ) :   0.9156 B( 30-C , 35-H ) :   0.9493 
B( 30-C , 36-H ) :   0.9492 B( 31-C , 32-C ) :   0.9031 B( 31-C , 37-H ) :   0.9467 
B( 31-C , 38-H ) :   0.9559 B( 32-C , 33-C ) :   0.9142 B( 32-C , 39-H ) :   0.9486 
B( 32-C , 40-H ) :   0.9564 B( 33-C , 34-C ) :   0.8890 B( 33-C , 41-H ) :   0.9563 
B( 33-C , 42-H ) :   0.9488 B( 34-C , 43-H ) :   0.9502 B( 34-C , 44-H ) :   0.9442 
B( 45-C , 46-C ) :   0.9139 B( 45-C , 49-C ) :   0.9036 B( 45-C , 50-H ) :   0.9539 
B( 45-C , 51-H ) :   0.9443 B( 46-C , 47-C ) :   0.9027 B( 46-C , 52-H ) :   0.9477 
B( 46-C , 53-H ) :   0.9556 B( 47-C , 48-C ) :   0.9067 B( 47-C , 54-H ) :   0.9590 
B( 47-C , 55-H ) :   0.9525 B( 48-C , 49-C ) :   0.8992 B( 48-C , 56-H ) :   0.9564 
B( 48-C , 57-H ) :   0.9585 B( 49-C , 58-H ) :   0.9548 B( 49-C , 59-H ) :   0.9464 
B( 60-C , 61-C ) :   0.9028 B( 60-C , 64-C ) :   0.8954 B( 60-C , 65-H ) :   0.9603 
B( 60-C , 66-H ) :   0.9464 B( 61-C , 62-C ) :   0.9190 B( 61-C , 67-H ) :   0.9519 
B( 61-C , 68-H ) :   0.9449 B( 62-C , 63-C ) :   0.9083 B( 62-C , 69-H ) :   0.9488 
B( 62-C , 70-H ) :   0.9568 B( 63-C , 64-C ) :   0.9122 B( 63-C , 71-H ) :   0.9480 
B( 63-C , 72-H ) :   0.9563 B( 64-C , 73-H ) :   0.9444 B( 64-C , 74-H ) :   0.9480 
B( 75-C , 76-C ) :   0.9013 B( 75-C , 79-C ) :   0.8920 B( 75-C , 80-H ) :   0.9508 
B( 75-C , 81-H ) :   0.9605 B( 76-C , 77-C ) :   0.9100 B( 76-C , 82-H ) :   0.9461 
B( 76-C , 83-H ) :   0.9503 B( 77-C , 78-C ) :   0.9084 B( 77-C , 84-H ) :   0.9515 
B( 77-C , 85-H ) :   0.9512 B( 78-C , 79-C ) :   0.9235 B( 78-C , 86-H ) :   0.9462 
B( 78-C , 87-H ) :   0.9410 B( 79-C , 88-H ) :   0.9598 B( 79-C , 89-H ) :   0.9485 



                *******************************************
                * 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 :   -0.242169
   1 C :   -0.216288
   2 C :   -0.191409
   3 C :   -0.256576
   4 C :   -0.215370
   5 H :    0.131111
   6 H :    0.105168
   7 H :    0.108581
   8 H :    0.116517
   9 H :    0.105543
  10 H :    0.111843
  11 H :    0.120916
  12 H :    0.118211
  13 H :    0.103820
  14 H :    0.106549
  15 C :   -0.235158
  16 C :   -0.198376
  17 C :   -0.256676
  18 C :   -0.208647
  19 C :   -0.192555
  20 H :    0.108726
  21 H :    0.116243
  22 H :    0.104223
  23 H :    0.114314
  24 H :    0.110711
  25 H :    0.109046
  26 H :    0.106283
  27 H :    0.103908
  28 H :    0.112538
  29 H :    0.104649
  30 C :   -0.205142
  31 C :   -0.265716
  32 C :   -0.179825
  33 C :   -0.245642
  34 C :   -0.243817
  35 H :    0.119850
  36 H :    0.106517
  37 H :    0.118921
  38 H :    0.114510
  39 H :    0.113725
  40 H :    0.107404
  41 H :    0.118074
  42 H :    0.111416
  43 H :    0.110655
  44 H :    0.122446
  45 C :   -0.214961
  46 C :   -0.217338
  47 C :   -0.222934
  48 C :   -0.214018
  49 C :   -0.235423
  50 H :    0.103571
  51 H :    0.122588
  52 H :    0.113284
  53 H :    0.105651
  54 H :    0.107809
  55 H :    0.112329
  56 H :    0.118327
  57 H :    0.108255
  58 H :    0.106718
  59 H :    0.105984
  60 C :   -0.233093
  61 C :   -0.217004
  62 C :   -0.180958
  63 C :   -0.245487
  64 C :   -0.210865
  65 H :    0.102920
  66 H :    0.109910
  67 H :    0.106953
  68 H :    0.112574
  69 H :    0.112537
  70 H :    0.103187
  71 H :    0.108713
  72 H :    0.114753
  73 H :    0.111292
  74 H :    0.099565
  75 C :   -0.251485
  76 C :   -0.166876
  77 C :   -0.234104
  78 C :   -0.245822
  79 C :   -0.175187
  80 H :    0.106607
  81 H :    0.107039
  82 H :    0.082235
  83 H :    0.112018
  84 H :    0.114305
  85 H :    0.110050
  86 H :    0.102847
  87 H :    0.123594
  88 H :    0.104302
  89 H :    0.106585
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.267564
   1 C :   -0.267325
   2 C :   -0.265156
   3 C :   -0.274380
   4 C :   -0.278204
   5 H :    0.130693
   6 H :    0.140358
   7 H :    0.126401
   8 H :    0.137283
   9 H :    0.133276
  10 H :    0.136999
  11 H :    0.131333
  12 H :    0.136013
  13 H :    0.136879
  14 H :    0.132059
  15 C :   -0.271849
  16 C :   -0.247972
  17 C :   -0.291454
  18 C :   -0.266925
  19 C :   -0.260288
  20 H :    0.142742
  21 H :    0.121060
  22 H :    0.142614
  23 H :    0.127159
  24 H :    0.135161
  25 H :    0.130515
  26 H :    0.128312
  27 H :    0.133420
  28 H :    0.134420
  29 H :    0.144043
  30 C :   -0.258426
  31 C :   -0.250256
  32 C :   -0.251127
  33 C :   -0.256976
  34 C :   -0.268169
  35 H :    0.124262
  36 H :    0.137657
  37 H :    0.124566
  38 H :    0.125503
  39 H :    0.127093
  40 H :    0.127799
  41 H :    0.118954
  42 H :    0.131553
  43 H :    0.126603
  44 H :    0.135751
  45 C :   -0.271629
  46 C :   -0.258768
  47 C :   -0.246333
  48 C :   -0.250358
  49 C :   -0.257602
  50 H :    0.136226
  51 H :    0.130628
  52 H :    0.131595
  53 H :    0.129445
  54 H :    0.126011
  55 H :    0.120790
  56 H :    0.117995
  57 H :    0.126547
  58 H :    0.125758
  59 H :    0.138811
  60 C :   -0.270827
  61 C :   -0.268824
  62 C :   -0.259291
  63 C :   -0.286723
  64 C :   -0.276359
  65 H :    0.135326
  66 H :    0.137875
  67 H :    0.137607
  68 H :    0.142404
  69 H :    0.127806
  70 H :    0.131638
  71 H :    0.143817
  72 H :    0.140932
  73 H :    0.130802
  74 H :    0.143073
  75 C :   -0.289635
  76 C :   -0.271831
  77 C :   -0.285960
  78 C :   -0.263066
  79 C :   -0.276364
  80 H :    0.140064
  81 H :    0.128432
  82 H :    0.149890
  83 H :    0.136738
  84 H :    0.139243
  85 H :    0.139533
  86 H :    0.144853
  87 H :    0.134692
  88 H :    0.138617
  89 H :    0.142014

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786122  s :     2.786122
      pz      :     1.003331  p :     3.026579
      px      :     1.008650
      py      :     1.014597
      dz2     :     0.070745  d :     0.408844
      dxz     :     0.077959
      dyz     :     0.101228
      dx2y2   :     0.075832
      dxy     :     0.083080
      f0      :     0.007360  f :     0.046020
      f+1     :     0.005409
      f-1     :     0.006874
      f+2     :     0.006599
      f-2     :     0.007423
      f+3     :     0.005820
      f-3     :     0.006535
  1 C s       :     2.779610  s :     2.779610
      pz      :     0.999470  p :     3.028321
      px      :     1.013489
      py      :     1.015362
      dz2     :     0.098677  d :     0.413839
      dxz     :     0.092821
      dyz     :     0.084692
      dx2y2   :     0.097636
      dxy     :     0.040012
      f0      :     0.009476  f :     0.045555
      f+1     :     0.006177
      f-1     :     0.006552
      f+2     :     0.006587
      f-2     :     0.008448
      f+3     :     0.004330
      f-3     :     0.003985
  2 C s       :     2.779857  s :     2.779857
      pz      :     1.003957  p :     3.019799
      px      :     1.002870
      py      :     1.012972
      dz2     :     0.069073  d :     0.417753
      dxz     :     0.101674
      dyz     :     0.085298
      dx2y2   :     0.068597
      dxy     :     0.093110
      f0      :     0.006406  f :     0.047747
      f+1     :     0.008030
      f-1     :     0.006552
      f+2     :     0.005573
      f-2     :     0.007444
      f+3     :     0.008693
      f-3     :     0.005049
  3 C s       :     2.773212  s :     2.773212
      pz      :     1.002217  p :     3.032905
      px      :     1.009112
      py      :     1.021576
      dz2     :     0.092036  d :     0.420472
      dxz     :     0.073454
      dyz     :     0.102522
      dx2y2   :     0.093269
      dxy     :     0.059191
      f0      :     0.006961  f :     0.047790
      f+1     :     0.009888
      f-1     :     0.005434
      f+2     :     0.008735
      f-2     :     0.006354
      f+3     :     0.004095
      f-3     :     0.006322
  4 C s       :     2.781048  s :     2.781048
      pz      :     1.005890  p :     3.027952
      px      :     1.014141
      py      :     1.007921
      dz2     :     0.094632  d :     0.422701
      dxz     :     0.112800
      dyz     :     0.065642
      dx2y2   :     0.088053
      dxy     :     0.061574
      f0      :     0.006982  f :     0.046503
      f+1     :     0.007154
      f-1     :     0.008925
      f+2     :     0.005238
      f-2     :     0.006606
      f+3     :     0.006914
      f-3     :     0.004685
  5 H s       :     0.806546  s :     0.806546
      pz      :     0.016317  p :     0.062761
      px      :     0.028621
      py      :     0.017822
  6 H s       :     0.797178  s :     0.797178
      pz      :     0.023777  p :     0.062464
      px      :     0.016230
      py      :     0.022457
  7 H s       :     0.804486  s :     0.804486
      pz      :     0.016044  p :     0.069113
      px      :     0.017352
      py      :     0.035716
  8 H s       :     0.800792  s :     0.800792
      pz      :     0.017019  p :     0.061925
      px      :     0.031616
      py      :     0.013290
  9 H s       :     0.800497  s :     0.800497
      pz      :     0.016278  p :     0.066227
      px      :     0.022340
      py      :     0.027608
 10 H s       :     0.801665  s :     0.801665
      pz      :     0.024569  p :     0.061336
      px      :     0.018346
      py      :     0.018421
 11 H s       :     0.804790  s :     0.804790
      pz      :     0.013267  p :     0.063877
      px      :     0.034338
      py      :     0.016271
 12 H s       :     0.796320  s :     0.796320
      pz      :     0.021931  p :     0.067667
      px      :     0.015445
      py      :     0.030291
 13 H s       :     0.797876  s :     0.797876
      pz      :     0.027794  p :     0.065246
      px      :     0.022492
      py      :     0.014959
 14 H s       :     0.806345  s :     0.806345
      pz      :     0.013120  p :     0.061596
      px      :     0.015675
      py      :     0.032801
 15 C s       :     2.766291  s :     2.766291
      pz      :     1.014659  p :     3.029373
      px      :     0.997898
      py      :     1.016816
      dz2     :     0.072925  d :     0.427781
      dxz     :     0.099196
      dyz     :     0.091633
      dx2y2   :     0.094071
      dxy     :     0.069957
      f0      :     0.008744  f :     0.048404
      f+1     :     0.005951
      f-1     :     0.005842
      f+2     :     0.008109
      f-2     :     0.006844
      f+3     :     0.006622
      f-3     :     0.006292
 16 C s       :     2.791637  s :     2.791637
      pz      :     1.001740  p :     3.013324
      px      :     0.992416
      py      :     1.019169
      dz2     :     0.091005  d :     0.398656
      dxz     :     0.085932
      dyz     :     0.052097
      dx2y2   :     0.093637
      dxy     :     0.075985
      f0      :     0.004232  f :     0.044355
      f+1     :     0.006891
      f-1     :     0.006107
      f+2     :     0.005058
      f-2     :     0.008408
      f+3     :     0.007478
      f-3     :     0.006180
 17 C s       :     2.771494  s :     2.771494
      pz      :     1.021946  p :     3.027970
      px      :     0.984929
      py      :     1.021094
      dz2     :     0.070646  d :     0.442864
      dxz     :     0.104974
      dyz     :     0.075261
      dx2y2   :     0.073645
      dxy     :     0.118337
      f0      :     0.005004  f :     0.049127
      f+1     :     0.007573
      f-1     :     0.006832
      f+2     :     0.005791
      f-2     :     0.007460
      f+3     :     0.008031
      f-3     :     0.008436
 18 C s       :     2.773549  s :     2.773549
      pz      :     1.011190  p :     3.020016
      px      :     0.987681
      py      :     1.021145
      dz2     :     0.068337  d :     0.426055
      dxz     :     0.101724
      dyz     :     0.088032
      dx2y2   :     0.097540
      dxy     :     0.070422
      f0      :     0.005052  f :     0.047305
      f+1     :     0.009029
      f-1     :     0.005863
      f+2     :     0.007769
      f-2     :     0.005556
      f+3     :     0.005817
      f-3     :     0.008219
 19 C s       :     2.776133  s :     2.776133
      pz      :     1.012517  p :     3.019098
      px      :     0.987445
      py      :     1.019136
      dz2     :     0.104409  d :     0.416238
      dxz     :     0.064986
      dyz     :     0.065045
      dx2y2   :     0.077414
      dxy     :     0.104383
      f0      :     0.003982  f :     0.048819
      f+1     :     0.006501
      f-1     :     0.008119
      f+2     :     0.009241
      f-2     :     0.006730
      f+3     :     0.008340
      f-3     :     0.005906
 20 H s       :     0.797753  s :     0.797753
      pz      :     0.018135  p :     0.059505
      px      :     0.013847
      py      :     0.027524
 21 H s       :     0.803706  s :     0.803706
      pz      :     0.022993  p :     0.075234
      px      :     0.033360
      py      :     0.018881
 22 H s       :     0.799305  s :     0.799305
      pz      :     0.029610  p :     0.058081
      px      :     0.012611
      py      :     0.015860
 23 H s       :     0.804090  s :     0.804090
      pz      :     0.014923  p :     0.068752
      px      :     0.017468
      py      :     0.036361
 24 H s       :     0.800847  s :     0.800847
      pz      :     0.026737  p :     0.063993
      px      :     0.019620
      py      :     0.017636
 25 H s       :     0.805961  s :     0.805961
      pz      :     0.016836  p :     0.063523
      px      :     0.024710
      py      :     0.021978
 26 H s       :     0.802052  s :     0.802052
      pz      :     0.021783  p :     0.069636
      px      :     0.016077
      py      :     0.031775
 27 H s       :     0.802317  s :     0.802317
      pz      :     0.029646  p :     0.064263
      px      :     0.020643
      py      :     0.013973
 28 H s       :     0.799435  s :     0.799435
      pz      :     0.013995  p :     0.066145
      px      :     0.023179
      py      :     0.028971
 29 H s       :     0.793825  s :     0.793825
      pz      :     0.031124  p :     0.062133
      px      :     0.015880
      py      :     0.015129
 30 C s       :     2.800291  s :     2.800291
      pz      :     1.002516  p :     3.026349
      px      :     0.995273
      py      :     1.028561
      dz2     :     0.057766  d :     0.390445
      dxz     :     0.102635
      dyz     :     0.084654
      dx2y2   :     0.073230
      dxy     :     0.072160
      f0      :     0.005295  f :     0.041340
      f+1     :     0.009095
      f-1     :     0.003976
      f+2     :     0.005231
      f-2     :     0.006102
      f+3     :     0.007384
      f-3     :     0.004258
 31 C s       :     2.813186  s :     2.813186
      pz      :     0.995348  p :     3.032699
      px      :     1.002815
      py      :     1.034536
      dz2     :     0.078426  d :     0.366383
      dxz     :     0.082277
      dyz     :     0.070178
      dx2y2   :     0.093276
      dxy     :     0.042226
      f0      :     0.007132  f :     0.037987
      f+1     :     0.004999
      f-1     :     0.004927
      f+2     :     0.005501
      f-2     :     0.007301
      f+3     :     0.003677
      f-3     :     0.004450
 32 C s       :     2.795539  s :     2.795539
      pz      :     1.006210  p :     3.034581
      px      :     1.002478
      py      :     1.025893
      dz2     :     0.089482  d :     0.379602
      dxz     :     0.061442
      dyz     :     0.072086
      dx2y2   :     0.063186
      dxy     :     0.093405
      f0      :     0.005066  f :     0.041405
      f+1     :     0.006089
      f-1     :     0.006654
      f+2     :     0.007251
      f-2     :     0.004568
      f+3     :     0.006979
      f-3     :     0.004797
 33 C s       :     2.795394  s :     2.795394
      pz      :     1.004201  p :     3.037041
      px      :     1.009992
      py      :     1.022847
      dz2     :     0.084008  d :     0.383686
      dxz     :     0.105775
      dyz     :     0.045230
      dx2y2   :     0.094044
      dxy     :     0.054630
      f0      :     0.005471  f :     0.040855
      f+1     :     0.007304
      f-1     :     0.006287
      f+2     :     0.004564
      f-2     :     0.005912
      f+3     :     0.004663
      f-3     :     0.006655
 34 C s       :     2.790852  s :     2.790852
      pz      :     0.998789  p :     3.038523
      px      :     1.015755
      py      :     1.023979
      dz2     :     0.079708  d :     0.395304
      dxz     :     0.088132
      dyz     :     0.083218
      dx2y2   :     0.045957
      dxy     :     0.098289
      f0      :     0.006638  f :     0.043491
      f+1     :     0.008729
      f-1     :     0.004119
      f+2     :     0.007733
      f-2     :     0.005691
      f+3     :     0.006281
      f-3     :     0.004298
 35 H s       :     0.806746  s :     0.806746
      pz      :     0.027989  p :     0.068992
      px      :     0.017948
      py      :     0.023055
 36 H s       :     0.801204  s :     0.801204
      pz      :     0.016210  p :     0.061140
      px      :     0.015506
      py      :     0.029424
 37 H s       :     0.810134  s :     0.810134
      pz      :     0.015212  p :     0.065300
      px      :     0.014923
      py      :     0.035165
 38 H s       :     0.808433  s :     0.808433
      pz      :     0.016025  p :     0.066064
      px      :     0.033461
      py      :     0.016577
 39 H s       :     0.806323  s :     0.806323
      pz      :     0.032202  p :     0.066584
      px      :     0.014297
      py      :     0.020085
 40 H s       :     0.801830  s :     0.801830
      pz      :     0.015963  p :     0.070370
      px      :     0.026693
      py      :     0.027714
 41 H s       :     0.808588  s :     0.808588
      pz      :     0.030927  p :     0.072457
      px      :     0.024143
      py      :     0.017387
 42 H s       :     0.805003  s :     0.805003
      pz      :     0.014066  p :     0.063444
      px      :     0.013636
      py      :     0.035742
 43 H s       :     0.804481  s :     0.804481
      pz      :     0.015825  p :     0.068916
      px      :     0.024823
      py      :     0.028268
 44 H s       :     0.799735  s :     0.799735
      pz      :     0.023116  p :     0.064514
      px      :     0.016873
      py      :     0.024525
 45 C s       :     2.779770  s :     2.779770
      pz      :     1.020995  p :     3.031985
      px      :     1.009032
      py      :     1.001959
      dz2     :     0.052185  d :     0.413746
      dxz     :     0.085603
      dyz     :     0.098496
      dx2y2   :     0.098858
      dxy     :     0.078604
      f0      :     0.005526  f :     0.046128
      f+1     :     0.006249
      f-1     :     0.005852
      f+2     :     0.006368
      f-2     :     0.005934
      f+3     :     0.006805
      f-3     :     0.009394
 46 C s       :     2.784606  s :     2.784606
      pz      :     1.008093  p :     3.019120
      px      :     1.015898
      py      :     0.995129
      dz2     :     0.100466  d :     0.410284
      dxz     :     0.039536
      dyz     :     0.093936
      dx2y2   :     0.104137
      dxy     :     0.072210
      f0      :     0.003980  f :     0.044759
      f+1     :     0.004657
      f-1     :     0.008089
      f+2     :     0.006449
      f-2     :     0.008125
      f+3     :     0.008281
      f-3     :     0.005179
 47 C s       :     2.770351  s :     2.770351
      pz      :     1.021276  p :     3.031114
      px      :     1.012035
      py      :     0.997803
      dz2     :     0.055616  d :     0.400736
      dxz     :     0.088149
      dyz     :     0.093615
      dx2y2   :     0.078062
      dxy     :     0.085294
      f0      :     0.006411  f :     0.044132
      f+1     :     0.005671
      f-1     :     0.005623
      f+2     :     0.006119
      f-2     :     0.006226
      f+3     :     0.007111
      f-3     :     0.006972
 48 C s       :     2.762026  s :     2.762026
      pz      :     1.031691  p :     3.043397
      px      :     1.014270
      py      :     0.997436
      dz2     :     0.096809  d :     0.399065
      dxz     :     0.047990
      dyz     :     0.063250
      dx2y2   :     0.104215
      dxy     :     0.086802
      f0      :     0.007013  f :     0.045870
      f+1     :     0.004277
      f-1     :     0.004096
      f+2     :     0.008524
      f-2     :     0.005415
      f+3     :     0.009320
      f-3     :     0.007226
 49 C s       :     2.797284  s :     2.797284
      pz      :     1.005140  p :     3.007044
      px      :     1.013350
      py      :     0.988554
      dz2     :     0.069868  d :     0.409542
      dxz     :     0.062194
      dyz     :     0.097579
      dx2y2   :     0.088252
      dxy     :     0.091649
      f0      :     0.004392  f :     0.043731
      f+1     :     0.005211
      f-1     :     0.006695
      f+2     :     0.007118
      f-2     :     0.005541
      f+3     :     0.007160
      f-3     :     0.007615
 50 H s       :     0.798806  s :     0.798806
      pz      :     0.022241  p :     0.064968
      px      :     0.026829
      py      :     0.015898
 51 H s       :     0.803842  s :     0.803842
      pz      :     0.022634  p :     0.065530
      px      :     0.015152
      py      :     0.027744
 52 H s       :     0.805728  s :     0.805728
      pz      :     0.033123  p :     0.062677
      px      :     0.015551
      py      :     0.014002
 53 H s       :     0.803607  s :     0.803607
      pz      :     0.014932  p :     0.066949
      px      :     0.037089
      py      :     0.014928
 54 H s       :     0.800590  s :     0.800590
      pz      :     0.025009  p :     0.073399
      px      :     0.019273
      py      :     0.029118
 55 H s       :     0.806858  s :     0.806858
      pz      :     0.023214  p :     0.072352
      px      :     0.028118
      py      :     0.021020
 56 H s       :     0.805813  s :     0.805813
      pz      :     0.020718  p :     0.076192
      px      :     0.035907
      py      :     0.019567
 57 H s       :     0.799612  s :     0.799612
      pz      :     0.038638  p :     0.073841
      px      :     0.016946
      py      :     0.018258
 58 H s       :     0.806462  s :     0.806462
      pz      :     0.019188  p :     0.067780
      px      :     0.030188
      py      :     0.018403
 59 H s       :     0.807770  s :     0.807770
      pz      :     0.027254  p :     0.053419
      px      :     0.010911
      py      :     0.015254
 60 C s       :     2.775655  s :     2.775655
      pz      :     1.021822  p :     3.014430
      px      :     0.998850
      py      :     0.993758
      dz2     :     0.075813  d :     0.432015
      dxz     :     0.081437
      dyz     :     0.058938
      dx2y2   :     0.121481
      dxy     :     0.094346
      f0      :     0.006341  f :     0.048727
      f+1     :     0.007235
      f-1     :     0.002628
      f+2     :     0.006724
      f-2     :     0.006754
      f+3     :     0.011253
      f-3     :     0.007791
 61 C s       :     2.783066  s :     2.783066
      pz      :     1.009702  p :     3.015869
      px      :     1.004642
      py      :     1.001525
      dz2     :     0.061309  d :     0.421188
      dxz     :     0.089419
      dyz     :     0.070266
      dx2y2   :     0.089626
      dxy     :     0.110569
      f0      :     0.004963  f :     0.048701
      f+1     :     0.004140
      f-1     :     0.006274
      f+2     :     0.004628
      f-2     :     0.008551
      f+3     :     0.010758
      f-3     :     0.009387
 62 C s       :     2.769163  s :     2.769163
      pz      :     1.023710  p :     3.025679
      px      :     0.998730
      py      :     1.003238
      dz2     :     0.053722  d :     0.416094
      dxz     :     0.089350
      dyz     :     0.085431
      dx2y2   :     0.099347
      dxy     :     0.088245
      f0      :     0.004509  f :     0.048355
      f+1     :     0.005996
      f-1     :     0.006369
      f+2     :     0.007457
      f-2     :     0.004675
      f+3     :     0.008685
      f-3     :     0.010665
 63 C s       :     2.773866  s :     2.773866
      pz      :     1.011953  p :     3.004629
      px      :     0.996294
      py      :     0.996381
      dz2     :     0.044875  d :     0.457726
      dxz     :     0.072904
      dyz     :     0.106978
      dx2y2   :     0.114149
      dxy     :     0.118820
      f0      :     0.005454  f :     0.050502
      f+1     :     0.003951
      f-1     :     0.004865
      f+2     :     0.007407
      f-2     :     0.007329
      f+3     :     0.008546
      f-3     :     0.012950
 64 C s       :     2.764776  s :     2.764776
      pz      :     1.016960  p :     3.029192
      px      :     0.990922
      py      :     1.021310
      dz2     :     0.057767  d :     0.431612
      dxz     :     0.086199
      dyz     :     0.091185
      dx2y2   :     0.101941
      dxy     :     0.094520
      f0      :     0.004468  f :     0.050780
      f+1     :     0.005011
      f-1     :     0.007359
      f+2     :     0.007261
      f-2     :     0.005568
      f+3     :     0.010825
      f-3     :     0.010288
 65 H s       :     0.796238  s :     0.796238
      pz      :     0.035084  p :     0.068436
      px      :     0.017524
      py      :     0.015828
 66 H s       :     0.802563  s :     0.802563
      pz      :     0.017454  p :     0.059562
      px      :     0.012620
      py      :     0.029487
 67 H s       :     0.799414  s :     0.799414
      pz      :     0.021530  p :     0.062979
      px      :     0.021682
      py      :     0.019767
 68 H s       :     0.801039  s :     0.801039
      pz      :     0.029938  p :     0.056557
      px      :     0.014737
      py      :     0.011882
 69 H s       :     0.803643  s :     0.803643
      pz      :     0.032662  p :     0.068550
      px      :     0.019514
      py      :     0.016375
 70 H s       :     0.799589  s :     0.799589
      pz      :     0.027036  p :     0.068773
      px      :     0.016608
      py      :     0.025130
 71 H s       :     0.800516  s :     0.800516
      pz      :     0.027199  p :     0.055668
      px      :     0.012591
      py      :     0.015879
 72 H s       :     0.798733  s :     0.798733
      pz      :     0.022837  p :     0.060335
      px      :     0.015803
      py      :     0.021694
 73 H s       :     0.802004  s :     0.802004
      pz      :     0.031769  p :     0.067193
      px      :     0.016316
      py      :     0.019108
 74 H s       :     0.794168  s :     0.794168
      pz      :     0.022669  p :     0.062759
      px      :     0.026654
      py      :     0.013436
 75 C s       :     2.750281  s :     2.750281
      pz      :     1.023315  p :     3.026393
      px      :     0.986228
      py      :     1.016850
      dz2     :     0.056184  d :     0.458390
      dxz     :     0.122640
      dyz     :     0.080584
      dx2y2   :     0.093515
      dxy     :     0.105466
      f0      :     0.004262  f :     0.054571
      f+1     :     0.006412
      f-1     :     0.009560
      f+2     :     0.005984
      f-2     :     0.007573
      f+3     :     0.008289
      f-3     :     0.012492
 76 C s       :     2.760766  s :     2.760766
      pz      :     0.998647  p :     3.017050
      px      :     1.009514
      py      :     1.008890
      dz2     :     0.092959  d :     0.442438
      dxz     :     0.077116
      dyz     :     0.050843
      dx2y2   :     0.118627
      dxy     :     0.102893
      f0      :     0.007537  f :     0.051577
      f+1     :     0.004951
      f-1     :     0.002621
      f+2     :     0.009215
      f-2     :     0.008105
      f+3     :     0.009192
      f-3     :     0.009955
 77 C s       :     2.776860  s :     2.776860
      pz      :     1.008883  p :     3.017339
      px      :     0.997908
      py      :     1.010548
      dz2     :     0.057778  d :     0.441607
      dxz     :     0.115156
      dyz     :     0.073917
      dx2y2   :     0.091246
      dxy     :     0.103509
      f0      :     0.004222  f :     0.050153
      f+1     :     0.006759
      f-1     :     0.007034
      f+2     :     0.006413
      f-2     :     0.006968
      f+3     :     0.011129
      f-3     :     0.007629
 78 C s       :     2.800143  s :     2.800143
      pz      :     1.012285  p :     3.010471
      px      :     0.990684
      py      :     1.007502
      dz2     :     0.073978  d :     0.406917
      dxz     :     0.086653
      dyz     :     0.068183
      dx2y2   :     0.081754
      dxy     :     0.096349
      f0      :     0.004602  f :     0.045536
      f+1     :     0.004674
      f-1     :     0.006337
      f+2     :     0.006496
      f-2     :     0.007211
      f+3     :     0.009404
      f-3     :     0.006812
 79 C s       :     2.767107  s :     2.767107
      pz      :     1.003829  p :     3.013798
      px      :     0.991114
      py      :     1.018855
      dz2     :     0.077609  d :     0.443720
      dxz     :     0.083644
      dyz     :     0.072300
      dx2y2   :     0.114376
      dxy     :     0.095791
      f0      :     0.005376  f :     0.051739
      f+1     :     0.006917
      f-1     :     0.004748
      f+2     :     0.009389
      f-2     :     0.006796
      f+3     :     0.007865
      f-3     :     0.010647
 80 H s       :     0.796826  s :     0.796826
      pz      :     0.023195  p :     0.063110
      px      :     0.024442
      py      :     0.015473
 81 H s       :     0.800458  s :     0.800458
      pz      :     0.028115  p :     0.071110
      px      :     0.022631
      py      :     0.020365
 82 H s       :     0.791911  s :     0.791911
      pz      :     0.033769  p :     0.058200
      px      :     0.012083
      py      :     0.012348
 83 H s       :     0.793864  s :     0.793864
      pz      :     0.019752  p :     0.069398
      px      :     0.016692
      py      :     0.032953
 84 H s       :     0.803845  s :     0.803845
      pz      :     0.025256  p :     0.056912
      px      :     0.019127
      py      :     0.012529
 85 H s       :     0.798680  s :     0.798680
      pz      :     0.021108  p :     0.061787
      px      :     0.017853
      py      :     0.022826
 86 H s       :     0.801376  s :     0.801376
      pz      :     0.017719  p :     0.053770
      px      :     0.015944
      py      :     0.020107
 87 H s       :     0.805940  s :     0.805940
      pz      :     0.032002  p :     0.059368
      px      :     0.015397
      py      :     0.011969
 88 H s       :     0.792624  s :     0.792624
      pz      :     0.022838  p :     0.068759
      px      :     0.016491
      py      :     0.029430
 89 H s       :     0.799753  s :     0.799753
      pz      :     0.031015  p :     0.058233
      px      :     0.014282
      py      :     0.012936


                      *****************************
                      * 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      6.2422     6.0000    -0.2422     3.9899     3.6664     0.3235
  1 C      6.2163     6.0000    -0.2163     3.9879     3.6676     0.3203
  2 C      6.1914     6.0000    -0.1914     3.9812     3.6628     0.3184
  3 C      6.2566     6.0000    -0.2566     3.9961     3.6760     0.3201
  4 C      6.2154     6.0000    -0.2154     3.9661     3.6416     0.3245
  5 H      0.8689     1.0000     0.1311     0.9761     0.9251     0.0510
  6 H      0.8948     1.0000     0.1052     0.9783     0.9251     0.0532
  7 H      0.8914     1.0000     0.1086     0.9788     0.9287     0.0501
  8 H      0.8835     1.0000     0.1165     0.9826     0.9295     0.0532
  9 H      0.8945     1.0000     0.1055     0.9798     0.9291     0.0507
 10 H      0.8882     1.0000     0.1118     0.9755     0.9232     0.0524
 11 H      0.8791     1.0000     0.1209     0.9719     0.9213     0.0506
 12 H      0.8818     1.0000     0.1182     0.9697     0.9192     0.0505
 13 H      0.8962     1.0000     0.1038     0.9935     0.9426     0.0508
 14 H      0.8935     1.0000     0.1065     0.9756     0.9213     0.0542
 15 C      6.2352     6.0000    -0.2352     4.0197     3.7093     0.3103
 16 C      6.1984     6.0000    -0.1984     3.9744     3.6553     0.3191
 17 C      6.2567     6.0000    -0.2567     3.9631     3.6446     0.3185
 18 C      6.2086     6.0000    -0.2086     3.9758     3.6591     0.3167
 19 C      6.1926     6.0000    -0.1926     3.9920     3.6795     0.3125
 20 H      0.8913     1.0000     0.1087     0.9741     0.9210     0.0531
 21 H      0.8838     1.0000     0.1162     0.9804     0.9333     0.0471
 22 H      0.8958     1.0000     0.1042     0.9770     0.9228     0.0542
 23 H      0.8857     1.0000     0.1143     0.9816     0.9323     0.0493
 24 H      0.8893     1.0000     0.1107     0.9733     0.9208     0.0524
 25 H      0.8910     1.0000     0.1090     0.9778     0.9247     0.0530
 26 H      0.8937     1.0000     0.1063     0.9801     0.9307     0.0494
 27 H      0.8961     1.0000     0.1039     0.9844     0.9322     0.0522
 28 H      0.8875     1.0000     0.1125     0.9801     0.9308     0.0493
 29 H      0.8954     1.0000     0.1046     0.9810     0.9288     0.0521
 30 C      6.2051     6.0000    -0.2051     3.9791     3.6579     0.3212
 31 C      6.2657     6.0000    -0.2657     3.9923     3.6612     0.3310
 32 C      6.1798     6.0000    -0.1798     3.9883     3.6709     0.3174
 33 C      6.2456     6.0000    -0.2456     3.9903     3.6664     0.3240
 34 C      6.2438     6.0000    -0.2438     3.9787     3.6565     0.3221
 35 H      0.8801     1.0000     0.1199     0.9774     0.9280     0.0494
 36 H      0.8935     1.0000     0.1065     0.9779     0.9240     0.0539
 37 H      0.8811     1.0000     0.1189     0.9747     0.9230     0.0517
 38 H      0.8855     1.0000     0.1145     0.9754     0.9236     0.0518
 39 H      0.8863     1.0000     0.1137     0.9801     0.9301     0.0500
 40 H      0.8926     1.0000     0.1074     0.9805     0.9307     0.0498
 41 H      0.8819     1.0000     0.1181     0.9789     0.9305     0.0484
 42 H      0.8886     1.0000     0.1114     0.9746     0.9224     0.0521
 43 H      0.8893     1.0000     0.1107     0.9809     0.9317     0.0492
 44 H      0.8776     1.0000     0.1224     0.9731     0.9220     0.0511
 45 C      6.2150     6.0000    -0.2150     3.9909     3.6778     0.3131
 46 C      6.2173     6.0000    -0.2173     3.9891     3.6718     0.3173
 47 C      6.2229     6.0000    -0.2229     3.9841     3.6708     0.3134
 48 C      6.2140     6.0000    -0.2140     3.9940     3.6866     0.3074
 49 C      6.2354     6.0000    -0.2354     3.9675     3.6425     0.3250
 50 H      0.8964     1.0000     0.1036     0.9751     0.9235     0.0516
 51 H      0.8774     1.0000     0.1226     0.9776     0.9279     0.0498
 52 H      0.8867     1.0000     0.1133     0.9748     0.9232     0.0516
 53 H      0.8943     1.0000     0.1057     0.9776     0.9269     0.0507
 54 H      0.8922     1.0000     0.1078     0.9804     0.9312     0.0492
 55 H      0.8877     1.0000     0.1123     0.9790     0.9299     0.0490
 56 H      0.8817     1.0000     0.1183     0.9790     0.9324     0.0466
 57 H      0.8917     1.0000     0.1083     0.9827     0.9338     0.0489
 58 H      0.8933     1.0000     0.1067     0.9774     0.9262     0.0512
 59 H      0.8940     1.0000     0.1060     0.9723     0.9163     0.0561
 60 C      6.2331     6.0000    -0.2331     3.9644     3.6462     0.3182
 61 C      6.2170     6.0000    -0.2170     3.9979     3.6800     0.3179
 62 C      6.1810     6.0000    -0.1810     3.9830     3.6760     0.3070
 63 C      6.2455     6.0000    -0.2455     4.0006     3.6798     0.3208
 64 C      6.2109     6.0000    -0.2109     3.9726     3.6613     0.3113
 65 H      0.8971     1.0000     0.1029     0.9856     0.9339     0.0516
 66 H      0.8901     1.0000     0.1099     0.9784     0.9256     0.0528
 67 H      0.8930     1.0000     0.1070     0.9812     0.9295     0.0517
 68 H      0.8874     1.0000     0.1126     0.9759     0.9225     0.0533
 69 H      0.8875     1.0000     0.1125     0.9794     0.9306     0.0488
 70 H      0.8968     1.0000     0.1032     0.9833     0.9338     0.0495
 71 H      0.8913     1.0000     0.1087     0.9743     0.9185     0.0558
 72 H      0.8852     1.0000     0.1148     0.9704     0.9169     0.0535
 73 H      0.8887     1.0000     0.1113     0.9796     0.9300     0.0496
 74 H      0.9004     1.0000     0.0996     0.9886     0.9364     0.0522
 75 C      6.2515     6.0000    -0.2515     3.9784     3.6666     0.3118
 76 C      6.1669     6.0000    -0.1669     3.9663     3.6587     0.3076
 77 C      6.2341     6.0000    -0.2341     4.0046     3.6872     0.3173
 78 C      6.2458     6.0000    -0.2458     4.0056     3.6798     0.3259
 79 C      6.1752     6.0000    -0.1752     3.9638     3.6541     0.3097
 80 H      0.8934     1.0000     0.1066     0.9816     0.9293     0.0523
 81 H      0.8930     1.0000     0.1070     0.9730     0.9237     0.0493
 82 H      0.9178     1.0000     0.0822     0.9960     0.9402     0.0557
 83 H      0.8880     1.0000     0.1120     0.9813     0.9322     0.0492
 84 H      0.8857     1.0000     0.1143     0.9707     0.9170     0.0537
 85 H      0.8900     1.0000     0.1100     0.9754     0.9225     0.0530
 86 H      0.8972     1.0000     0.1028     0.9748     0.9180     0.0567
 87 H      0.8764     1.0000     0.1236     0.9746     0.9224     0.0521
 88 H      0.8957     1.0000     0.1043     0.9799     0.9294     0.0505
 89 H      0.8934     1.0000     0.1066     0.9791     0.9258     0.0532

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9090 B(  0-C ,  4-C ) :   0.9166 B(  0-C ,  5-H ) :   0.9226 
B(  0-C ,  6-H ) :   0.9428 B(  1-C ,  2-C ) :   0.9247 B(  1-C ,  7-H ) :   0.9487 
B(  1-C ,  8-H ) :   0.9277 B(  2-C ,  3-C ) :   0.9147 B(  2-C ,  9-H ) :   0.9368 
B(  2-C , 10-H ) :   0.9286 B(  3-C ,  4-C ) :   0.8946 B(  3-C , 11-H ) :   0.9281 
B(  3-C , 12-H ) :   0.9508 B(  4-C , 13-H ) :   0.9443 B(  4-C , 14-H ) :   0.9367 
B( 15-C , 16-C ) :   0.9228 B( 15-C , 19-C ) :   0.9357 B( 15-C , 20-H ) :   0.9317 
B( 15-C , 21-H ) :   0.9443 B( 16-C , 17-C ) :   0.9082 B( 16-C , 22-H ) :   0.9320 
B( 16-C , 23-H ) :   0.9370 B( 17-C , 18-C ) :   0.9091 B( 17-C , 24-H ) :   0.9381 
B( 17-C , 25-H ) :   0.9360 B( 18-C , 19-C ) :   0.9095 B( 18-C , 26-H ) :   0.9397 
B( 18-C , 27-H ) :   0.9427 B( 19-C , 28-H ) :   0.9333 B( 19-C , 29-H ) :   0.9385 
B( 30-C , 31-C ) :   0.9064 B( 30-C , 34-C ) :   0.9234 B( 30-C , 35-H ) :   0.9400 
B( 30-C , 36-H ) :   0.9334 B( 31-C , 32-C ) :   0.9114 B( 31-C , 37-H ) :   0.9324 
B( 31-C , 38-H ) :   0.9425 B( 32-C , 33-C ) :   0.9240 B( 32-C , 39-H ) :   0.9362 
B( 32-C , 40-H ) :   0.9453 B( 33-C , 34-C ) :   0.8965 B( 33-C , 41-H ) :   0.9448 
B( 33-C , 42-H ) :   0.9358 B( 34-C , 43-H ) :   0.9410 B( 34-C , 44-H ) :   0.9311 
B( 45-C , 46-C ) :   0.9242 B( 45-C , 49-C ) :   0.9144 B( 45-C , 50-H ) :   0.9408 
B( 45-C , 51-H ) :   0.9316 B( 46-C , 47-C ) :   0.9104 B( 46-C , 52-H ) :   0.9333 
B( 46-C , 53-H ) :   0.9432 B( 47-C , 48-C ) :   0.9155 B( 47-C , 54-H ) :   0.9476 
B( 47-C , 55-H ) :   0.9414 B( 48-C , 49-C ) :   0.9079 B( 48-C , 56-H ) :   0.9469 
B( 48-C , 57-H ) :   0.9452 B( 49-C , 58-H ) :   0.9421 B( 49-C , 59-H ) :   0.9319 
B( 60-C , 61-C ) :   0.9172 B( 60-C , 64-C ) :   0.8978 B( 60-C , 65-H ) :   0.9471 
B( 60-C , 66-H ) :   0.9337 B( 61-C , 62-C ) :   0.9226 B( 61-C , 67-H ) :   0.9368 
B( 61-C , 68-H ) :   0.9327 B( 62-C , 63-C ) :   0.9183 B( 62-C , 69-H ) :   0.9368 
B( 62-C , 70-H ) :   0.9453 B( 63-C , 64-C ) :   0.9289 B( 63-C , 71-H ) :   0.9280 
B( 63-C , 72-H ) :   0.9416 B( 64-C , 73-H ) :   0.9311 B( 64-C , 74-H ) :   0.9350 
B( 75-C , 76-C ) :   0.9107 B( 75-C , 79-C ) :   0.9011 B( 75-C , 80-H ) :   0.9329 
B( 75-C , 81-H ) :   0.9503 B( 76-C , 77-C ) :   0.9291 B( 76-C , 82-H ) :   0.9297 
B( 76-C , 83-H ) :   0.9392 B( 77-C , 78-C ) :   0.9176 B( 77-C , 84-H ) :   0.9360 
B( 77-C , 85-H ) :   0.9354 B( 78-C , 79-C ) :   0.9321 B( 78-C , 86-H ) :   0.9299 
B( 78-C , 87-H ) :   0.9282 B( 79-C , 88-H ) :   0.9458 B( 79-C , 89-H ) :   0.9342 



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

Total time                : 1734.967 sec
Integral trafo            :   17.664 sec (  1.0%)
FC preparation            :   39.226 sec (  2.3%)
I/O of integrals          :    0.579 sec (  0.0%)
K(i,j) Operators          :   99.549 sec (  5.7%)
T(i,j) pair energies      :    8.236 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.846 sec (  0.0%)
Gamma(ia|P)               :   91.702 sec (  5.3%)
Gamma-Trafo               :    6.704 sec (  0.4%)
D(virtual)                :    2.743 sec (  0.2%)
D(internal)               :  255.238 sec ( 14.7%)
W(virtual)                :    5.480 sec (  0.3%)
W(internal)               :  595.741 sec ( 34.3%)
L(virtual)                :   79.201 sec (  4.6%)
L(internal)               :    3.327 sec (  0.2%)
G(D)                      :   20.469 sec (  1.2%)
G(Z)                      :   21.002 sec (  1.2%)
Z-Vector Solution         :   52.173 sec (  3.0%)
3-Index Derivative        :  108.092 sec (  6.2%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   21.961 sec (  1.3%)
Separable Gradient (COSX) :  162.555 sec (  9.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.253783768 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00265416  -0.02904458  -0.00613980
  1:   0.02205464   0.00302160   0.02542092
  2:  -0.00250989   0.00276305  -0.00124225
  3:  -0.00013991   0.01716001  -0.00048245
  4:   0.00916383   0.02798066  -0.02707107
  5:  -0.01267838  -0.00226470   0.01045930
  6:   0.01239476   0.00791358   0.00247601
  7:  -0.00525761  -0.01051258  -0.00743084
  8:  -0.00919793   0.00827033  -0.01675891
  9:   0.01088104  -0.00520217   0.01270890
 10:  -0.01019598  -0.01602285  -0.00887053
 11:   0.01016663  -0.00232517  -0.00974152
 12:  -0.00660537   0.01006277   0.00262055
 13:  -0.00657067  -0.00009672   0.01298023
 14:  -0.00830041  -0.01285513   0.01119250
 15:   0.02594778  -0.06711013  -0.00229993
 16:   0.00505574   0.03345881   0.01949023
 17:   0.02863311  -0.01641031   0.01121959
 18:  -0.00298516   0.00681830  -0.02900205
 19:   0.04450628   0.01283428  -0.00768950
 20:   0.00540752   0.01438739   0.00827235
 21:  -0.03620535   0.01399378   0.02204911
 22:  -0.00783710  -0.01869854  -0.02420376
 23:  -0.01074351  -0.01275769   0.00420106
 24:  -0.01136127   0.00527439  -0.00066306
 25:  -0.01549147   0.00141948  -0.01488877
 26:  -0.00438292   0.01814903   0.00494516
 27:   0.00466811   0.00205822   0.01364495
 28:  -0.00180894   0.00157677  -0.01207705
 29:  -0.02377742   0.00556677   0.00706402
 30:  -0.00918128  -0.04644502  -0.02221196
 31:   0.01631116   0.00875354  -0.00033383
 32:   0.01619988  -0.01464425   0.03142742
 33:  -0.02235759   0.00643796   0.03356101
 34:  -0.03030718   0.02529650  -0.01051865
 35:  -0.00226389   0.00937963   0.00470144
 36:  -0.01517333   0.01349542  -0.00260173
 37:   0.01812797   0.00414732   0.00299818
 38:   0.00738982   0.00705889   0.00553765
 39:  -0.00556893  -0.00032498   0.00024321
 40:  -0.00677332   0.01422633  -0.01239410
 41:   0.01981987  -0.00670369  -0.01569644
 42:  -0.00242432  -0.01023556  -0.00037530
 43:   0.01050465  -0.00568142  -0.00302305
 44:   0.00609327  -0.00448509  -0.01119265
 45:   0.00518040   0.00310903   0.02316952
 46:   0.00523401   0.01929429  -0.00562148
 47:   0.00907037  -0.02433612  -0.02010587
 48:  -0.05768705  -0.04198810  -0.00511953
 49:   0.00563096  -0.02918651   0.02859560
 50:   0.00012364  -0.00042542   0.00149497
 51:   0.00186207   0.00815052  -0.00683103
 52:   0.00383218  -0.01151098   0.01072403
 53:  -0.00644681   0.00269722  -0.00121477
 54:   0.01129638   0.02690454  -0.01815051
 55:  -0.01485550   0.00282843   0.02530292
 56:   0.03636284   0.01516407  -0.02706498
 57:  -0.00974490   0.01489587   0.03387173
 58:   0.00680263  -0.00420637  -0.00221503
 59:   0.00302481   0.01923643  -0.03659929
 60:  -0.01200106  -0.03335067  -0.00613436
 61:   0.01954149  -0.00162698  -0.00665011
 62:  -0.00972862  -0.01950209  -0.00744067
 63:  -0.01943911   0.08724856   0.03314947
 64:   0.00344110  -0.01925119  -0.01519486
 65:   0.00217199  -0.01322006  -0.01039204
 66:  -0.00609961   0.01514107  -0.01484767
 67:   0.00510356   0.01362045  -0.00945192
 68:  -0.01056776  -0.01159818   0.02927207
 69:   0.01024990   0.00337687   0.00924004
 70:   0.00755649   0.01710477  -0.00268787
 71:   0.00503044  -0.02045181  -0.02286151
 72:   0.00227425  -0.01951821   0.00488287
 73:  -0.00342474   0.00416533   0.01156527
 74:   0.00564970  -0.00212944   0.00692345
 75:  -0.01989766  -0.02306324  -0.01190684
 76:  -0.01807439  -0.01805464   0.04766837
 77:   0.05793609  -0.00627577  -0.01397383
 78:   0.01664956   0.04147393   0.01710004
 79:   0.01075172   0.03594579  -0.04267320
 80:   0.01536989  -0.01439723   0.00178418
 81:  -0.00891880   0.00968247   0.02612791
 82:  -0.00341270  -0.00656567  -0.02591534
 83:  -0.00085752  -0.02165192   0.00115455
 84:  -0.02375142  -0.00358765  -0.01866514
 85:  -0.01142061  -0.00025342   0.01068082
 86:  -0.02336436  -0.01625030  -0.03171791
 87:  -0.00840425  -0.00738326   0.02537995
 88:   0.00674411   0.02362208  -0.00719276
 89:   0.01082303   0.00630198   0.02227698

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.296182
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.253783767651
-------------------------   --------------------


                            ***************************************
                            *     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  = (27.855329, 39.959692 45.137670)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05538       0.12715       0.39202
Nuclear contribution   :      0.02410      -0.19280      -0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.07948      -0.06565      -0.00161
                        -----------------------------------------
Magnitude (a.u.)       :      0.10310
Magnitude (Debye)      :      0.26207



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002148     0.002046     0.002000 
Rotational constants in MHz :    64.399626    61.341805    59.949367 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.051147    -0.061018    -0.065506 
x,y,z [Debye]:    -0.130004    -0.155096    -0.166502 

 

                         *** 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  = (27.855329, 39.959692 45.137670)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05513       0.12688       0.39084
Nuclear contribution   :      0.02410      -0.19280      -0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.07923      -0.06592      -0.00280
                        -----------------------------------------
Magnitude (a.u.)       :      0.10310
Magnitude (Debye)      :      0.26207



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002148     0.002046     0.002000 
Rotational constants in MHz :    64.399626    61.341805    59.949367 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.051399    -0.060032    -0.066216 
x,y,z [Debye]:    -0.130647    -0.152590    -0.168307 

 

                           *** 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  = (27.855329, 39.959692 45.137670)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.03270       0.14099       0.37886
Nuclear contribution   :      0.02410      -0.19280      -0.39364
                        -----------------------------------------
Total Dipole Moment    :      0.05680      -0.05181      -0.01478
                        -----------------------------------------
Magnitude (a.u.)       :      0.07829
Magnitude (Debye)      :      0.19900



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002148     0.002046     0.002000 
Rotational constants in MHz :    64.399626    61.341805    59.949367 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.041420    -0.034376    -0.056851 
x,y,z [Debye]:    -0.105281    -0.087377    -0.144503 

 

Timings for individual modules:

Sum of individual times         ...     1966.785 sec (=  32.780 min)
GTO integral calculation        ...        8.379 sec (=   0.140 min)   0.4 %
SCF iterations                  ...      220.059 sec (=   3.668 min)  11.2 %
MP2 module                      ...     1738.347 sec (=  28.972 min)  88.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 52 seconds 966 msec
