
                                 *****************
                                 * 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  18.77  17.53  19.41  #1
| 14>   C  18.53  16.83  20.77  #2
| 15>   C  17.87  15.51  20.44  #3
| 16>   C  18.19  15.27  18.97  #4
| 17>   C  18.88  16.42  18.34  #5
| 18>   H  19.54  18.34  19.39  #6
| 19>   H  17.85  18.06  19.2  #7
| 20>   H  17.87  17.36  21.45  #8
| 21>   H  19.52  16.71  21.29  #9
| 22>   H  16.81  15.5  20.59  #10
| 23>   H  18.32  14.72  21.07  #11
| 24>   H  17.24  15.22  18.43  #12
| 25>   H  18.6  14.28  18.66  #13
| 26>   H  18.39  16.76  17.49  #14
| 27>   H  19.97  16.23  18.21  #15
| 28>   C  19.13  14.86  14.44  #16
| 29>   C  20.39  14.2  15.04  #17
| 30>   C  21.31  13.97  13.87  #18
| 31>   C  20.65  14.5  12.53  #19
| 32>   C  19.51  15.33  13.02  #20
| 33>   H  18.81  15.7  15.15  #21
| 34>   H  18.26  14.2  14.4  #22
| 35>   H  20.07  13.39  15.66  #23
| 36>   H  20.83  14.93  15.65  #24
| 37>   H  21.7  12.97  13.79  #25
| 38>   H  22.13  14.65  13.92  #26
| 39>   H  20.4  13.65  11.94  #27
| 40>   H  21.35  15.12  12.04  #28
| 41>   H  18.64  15.2  12.34  #29
| 42>   H  19.68  16.4  12.91  #30
| 43>   C  19.82  11.21  11.54  #31
| 44>   C  21.32  11.09  11.34  #32
| 45>   C  21.61  9.64  10.77  #33
| 46>   C  20.21  8.94  10.61  #34
| 47>   C  19.21  9.78  11.41  #35
| 48>   H  19.48  11.92  10.79  #36
| 49>   H  19.64  11.56  12.56  #37
| 50>   H  21.83  11.27  12.33  #38
| 51>   H  21.66  11.9  10.73  #39
| 52>   H  22.23  9  11.43  #40
| 53>   H  22.15  9.79  9.84  #41
| 54>   H  20.22  7.92  10.92  #42
| 55>   H  19.88  8.95  9.59  #43
| 56>   H  19.08  9.36  12.39  #44
| 57>   H  18.26  9.74  10.95  #45
| 58>   C  19.77  14.26  8.17  #46
| 59>   C  20.15  14.71  6.72  #47
| 60>   C  21.67  14.75  6.63  #48
| 61>   C  22.22  14.32  8.01  #49
| 62>   C  21.05  14.33  9.01  #50
| 63>   H  19.41  13.24  8.17  #51
| 64>   H  18.95  14.88  8.56  #52
| 65>   H  19.86  15.7  6.44  #53
| 66>   H  19.7  14.07  5.94  #54
| 67>   H  22.05  15.74  6.32  #55
| 68>   H  22.04  14.22  5.8  #56
| 69>   H  22.99  14.97  8.19  #57
| 70>   H  22.58  13.31  7.72  #58
| 71>   H  21.11  15.24  9.64  #59
| 72>   H  21.17  13.51  9.74  #60
| 73>   C  21.01  9.17  15  #61
| 74>   C  21.14  10.58  15.57  #62
| 75>   C  22.57  10.81  16.2  #63
| 76>   C  23.23  9.36  16.16  #64
| 77>   C  22.14  8.36  15.66  #65
| 78>   H  21.03  9.16  13.92  #66
| 79>   H  20.06  8.72  15.27  #67
| 80>   H  20.44  10.71  16.42  #68
| 81>   H  20.96  11.37  14.8  #69
| 82>   H  22.54  11.11  17.29  #70
| 83>   H  23.15  11.55  15.72  #71
| 84>   H  23.57  9.02  17.15  #72
| 85>   H  24.13  9.31  15.55  #73
| 86>   H  21.69  7.78  16.44  #74
| 87>   H  22.53  7.79  14.9  #75
| 88>   C  15.4  12.15  14.59  #76
| 89>   C  16.58  11.55  13.83  #77
| 90>   C  17.6  10.96  14.77  #78
| 91>   C  17.21  11.46  16.23  #79
| 92>   C  15.67  11.8  16.07  #80
| 93>   H  14.5  11.74  14.25  #81
| 94>   H  15.35  13.21  14.56  #82
| 95>   H  17.05  12.27  13.25  #83
| 96>   H  16.23  10.83  13.17  #84
| 97>   H  18.63  11.3  14.54  #85
| 98>   H  17.59  9.87  14.75  #86
| 99>   H  17.86  12.28  16.57  #87
|100>   H  17.34  10.7  16.92  #88
|101>   H  15.21  12.52  16.7  #89
|102>   H  15.17  10.86  16.29  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.770000   17.530000   19.410000
  C     18.530000   16.830000   20.770000
  C     17.870000   15.510000   20.440000
  C     18.190000   15.270000   18.970000
  C     18.880000   16.420000   18.340000
  H     19.540000   18.340000   19.390000
  H     17.850000   18.060000   19.200000
  H     17.870000   17.360000   21.450000
  H     19.520000   16.710000   21.290000
  H     16.810000   15.500000   20.590000
  H     18.320000   14.720000   21.070000
  H     17.240000   15.220000   18.430000
  H     18.600000   14.280000   18.660000
  H     18.390000   16.760000   17.490000
  H     19.970000   16.230000   18.210000
  C     19.130000   14.860000   14.440000
  C     20.390000   14.200000   15.040000
  C     21.310000   13.970000   13.870000
  C     20.650000   14.500000   12.530000
  C     19.510000   15.330000   13.020000
  H     18.810000   15.700000   15.150000
  H     18.260000   14.200000   14.400000
  H     20.070000   13.390000   15.660000
  H     20.830000   14.930000   15.650000
  H     21.700000   12.970000   13.790000
  H     22.130000   14.650000   13.920000
  H     20.400000   13.650000   11.940000
  H     21.350000   15.120000   12.040000
  H     18.640000   15.200000   12.340000
  H     19.680000   16.400000   12.910000
  C     19.820000   11.210000   11.540000
  C     21.320000   11.090000   11.340000
  C     21.610000    9.640000   10.770000
  C     20.210000    8.940000   10.610000
  C     19.210000    9.780000   11.410000
  H     19.480000   11.920000   10.790000
  H     19.640000   11.560000   12.560000
  H     21.830000   11.270000   12.330000
  H     21.660000   11.900000   10.730000
  H     22.230000    9.000000   11.430000
  H     22.150000    9.790000    9.840000
  H     20.220000    7.920000   10.920000
  H     19.880000    8.950000    9.590000
  H     19.080000    9.360000   12.390000
  H     18.260000    9.740000   10.950000
  C     19.770000   14.260000    8.170000
  C     20.150000   14.710000    6.720000
  C     21.670000   14.750000    6.630000
  C     22.220000   14.320000    8.010000
  C     21.050000   14.330000    9.010000
  H     19.410000   13.240000    8.170000
  H     18.950000   14.880000    8.560000
  H     19.860000   15.700000    6.440000
  H     19.700000   14.070000    5.940000
  H     22.050000   15.740000    6.320000
  H     22.040000   14.220000    5.800000
  H     22.990000   14.970000    8.190000
  H     22.580000   13.310000    7.720000
  H     21.110000   15.240000    9.640000
  H     21.170000   13.510000    9.740000
  C     21.010000    9.170000   15.000000
  C     21.140000   10.580000   15.570000
  C     22.570000   10.810000   16.200000
  C     23.230000    9.360000   16.160000
  C     22.140000    8.360000   15.660000
  H     21.030000    9.160000   13.920000
  H     20.060000    8.720000   15.270000
  H     20.440000   10.710000   16.420000
  H     20.960000   11.370000   14.800000
  H     22.540000   11.110000   17.290000
  H     23.150000   11.550000   15.720000
  H     23.570000    9.020000   17.150000
  H     24.130000    9.310000   15.550000
  H     21.690000    7.780000   16.440000
  H     22.530000    7.790000   14.900000
  C     15.400000   12.150000   14.590000
  C     16.580000   11.550000   13.830000
  C     17.600000   10.960000   14.770000
  C     17.210000   11.460000   16.230000
  C     15.670000   11.800000   16.070000
  H     14.500000   11.740000   14.250000
  H     15.350000   13.210000   14.560000
  H     17.050000   12.270000   13.250000
  H     16.230000   10.830000   13.170000
  H     18.630000   11.300000   14.540000
  H     17.590000    9.870000   14.750000
  H     17.860000   12.280000   16.570000
  H     17.340000   10.700000   16.920000
  H     15.210000   12.520000   16.700000
  H     15.170000   10.860000   16.290000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.470160   33.126899   36.679584
   1 C     6.0000    0    12.011   35.016625   31.804091   39.249612
   2 C     6.0000    0    12.011   33.769406   29.309652   38.626002
   3 C     6.0000    0    12.011   34.374118   28.856118   35.848105
   4 C     6.0000    0    12.011   35.678029   31.029303   34.657577
   5 H     1.0000    0     1.008   36.925249   34.657577   36.641790
   6 H     1.0000    0     1.008   33.731611   34.128454   36.282742
   7 H     1.0000    0     1.008   33.769406   32.805646   40.534626
   8 H     1.0000    0     1.008   36.887454   31.577324   40.232269
   9 H     1.0000    0     1.008   31.766296   29.290755   38.909461
  10 H     1.0000    0     1.008   34.619783   27.816769   39.816530
  11 H     1.0000    0     1.008   32.578879   28.761632   34.827653
  12 H     1.0000    0     1.008   35.148906   26.985289   35.262290
  13 H     1.0000    0     1.008   34.752064   31.671810   33.051310
  14 H     1.0000    0     1.008   37.737831   30.670255   34.411913
  15 C     6.0000    0    12.011   36.150461   28.081330   27.287645
  16 C     6.0000    0    12.011   38.531516   26.834111   28.421481
  17 C     6.0000    0    12.011   40.270064   26.399474   26.210501
  18 C     6.0000    0    12.011   39.022845   27.401029   23.678268
  19 C     6.0000    0    12.011   36.868557   28.969502   24.604234
  20 H     1.0000    0     1.008   35.545749   29.668700   28.629351
  21 H     1.0000    0     1.008   34.506399   26.834111   27.212056
  22 H     1.0000    0     1.008   37.926804   25.303433   29.593111
  23 H     1.0000    0     1.008   39.362995   28.213611   29.574214
  24 H     1.0000    0     1.008   41.007057   24.509748   26.059323
  25 H     1.0000    0     1.008   41.819639   27.684488   26.304988
  26 H     1.0000    0     1.008   38.550413   25.794762   22.563330
  27 H     1.0000    0     1.008   40.345653   28.572659   22.752303
  28 H     1.0000    0     1.008   35.224495   28.723837   23.319220
  29 H     1.0000    0     1.008   37.189810   30.991509   24.396364
  30 C     6.0000    0    12.011   37.454372   21.183830   21.807440
  31 C     6.0000    0    12.011   40.288961   20.957063   21.429494
  32 C     6.0000    0    12.011   40.836982   18.216960   20.352350
  33 C     6.0000    0    12.011   38.191365   16.894152   20.049994
  34 C     6.0000    0    12.011   36.301639   18.481522   21.561775
  35 H     1.0000    0     1.008   36.811865   22.525536   20.390145
  36 H     1.0000    0     1.008   37.114221   21.845234   23.734960
  37 H     1.0000    0     1.008   41.252722   21.297214   23.300323
  38 H     1.0000    0     1.008   40.931468   22.487741   20.276761
  39 H     1.0000    0     1.008   42.008612   17.007535   21.599570
  40 H     1.0000    0     1.008   41.857434   18.500419   18.594905
  41 H     1.0000    0     1.008   38.210262   14.966631   20.635809
  42 H     1.0000    0     1.008   37.567756   16.913049   18.122474
  43 H     1.0000    0     1.008   36.055975   17.687837   23.413707
  44 H     1.0000    0     1.008   34.506399   18.405933   20.692501
  45 C     6.0000    0    12.011   37.359886   26.947495   15.439063
  46 C     6.0000    0    12.011   38.077982   27.797871   12.698960
  47 C     6.0000    0    12.011   40.950365   27.873460   12.528884
  48 C     6.0000    0    12.011   41.989715   27.060878   15.136706
  49 C     6.0000    0    12.011   39.778735   27.079775   17.026432
  50 H     1.0000    0     1.008   36.679584   25.019974   15.439063
  51 H     1.0000    0     1.008   35.810310   28.119125   16.176056
  52 H     1.0000    0     1.008   37.529961   29.668700   12.169836
  53 H     1.0000    0     1.008   37.227605   26.588447   11.224973
  54 H     1.0000    0     1.008   41.668461   29.744289   11.943069
  55 H     1.0000    0     1.008   41.649564   26.871906   10.960412
  56 H     1.0000    0     1.008   43.444804   28.289200   15.476857
  57 H     1.0000    0     1.008   42.670016   25.152255   14.588686
  58 H     1.0000    0     1.008   39.892119   28.799426   18.216960
  59 H     1.0000    0     1.008   40.005502   25.530200   18.405933
  60 C     6.0000    0    12.011   39.703146   17.328789   28.345892
  61 C     6.0000    0    12.011   39.948810   19.993302   29.423036
  62 C     6.0000    0    12.011   42.651119   20.427940   30.613563
  63 C     6.0000    0    12.011   43.898338   17.687837   30.537974
  64 C     6.0000    0    12.011   41.838537   15.798110   29.593111
  65 H     1.0000    0     1.008   39.740941   17.309891   26.304988
  66 H     1.0000    0     1.008   37.907906   16.478412   28.856118
  67 H     1.0000    0     1.008   38.626002   20.238967   31.029303
  68 H     1.0000    0     1.008   39.608660   21.486186   27.967947
  69 H     1.0000    0     1.008   42.594427   20.994857   32.673365
  70 H     1.0000    0     1.008   43.747160   21.826337   29.706495
  71 H     1.0000    0     1.008   44.540845   17.045330   32.408803
  72 H     1.0000    0     1.008   45.599092   17.593350   29.385241
  73 H     1.0000    0     1.008   40.988160   14.702069   31.067098
  74 H     1.0000    0     1.008   42.575530   14.720967   28.156919
  75 C     6.0000    0    12.011   29.101782   22.960173   27.571104
  76 C     6.0000    0    12.011   31.331659   21.826337   26.134912
  77 C     6.0000    0    12.011   33.259180   20.711398   27.911255
  78 C     6.0000    0    12.011   32.522187   21.656261   30.670255
  79 C     6.0000    0    12.011   29.612009   22.298768   30.367899
  80 H     1.0000    0     1.008   27.401029   22.185385   26.928597
  81 H     1.0000    0     1.008   29.007296   24.963282   27.514413
  82 H     1.0000    0     1.008   32.219831   23.186940   25.038871
  83 H     1.0000    0     1.008   30.670255   20.465734   24.887693
  84 H     1.0000    0     1.008   35.205598   21.353905   27.476618
  85 H     1.0000    0     1.008   33.240283   18.651597   27.873460
  86 H     1.0000    0     1.008   33.750509   23.205837   31.312762
  87 H     1.0000    0     1.008   32.767851   20.220070   31.974166
  88 H     1.0000    0     1.008   28.742734   23.659371   31.558426
  89 H     1.0000    0     1.008   28.667145   20.522426   30.783639

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.548289378637     0.00000000     0.00000000
 C      2   1   0     1.512249979335   105.70040565     0.00000000
 C      3   2   1     1.523450032000   104.85645778    19.28609977
 C      4   3   2     1.481721971221   112.69402839   353.98763525
 H      1   2   3     1.117765628385   116.75179973   200.06471106
 H      1   2   3     1.082312339392   105.07393943    86.53004382
 H      2   1   3     1.085771615028   115.06549815   241.79878690
 H      2   1   3     1.124677731619   108.53709341   121.57795920
 H      3   2   1     1.070607304290   114.18541261   258.84483211
 H      3   2   1     1.106119342567   108.75791835   137.59724147
 H      4   3   2     1.093892133622   107.52439966   240.81589607
 H      4   3   2     1.115481958617   119.02404695   130.64360350
 H      5   4   3     1.038364097993   112.48452013   234.77982203
 H      5   4   3     1.114046677658   111.89275370   103.58841350
 C     14   5   4     3.668800894025   114.56786480   277.76582169
 C     16  14   5     1.543761639632    93.60780430   343.31756670
 C     17  16  14     1.506054447887   105.18501097   210.29362900
 C     18  17  16     1.584960567333   110.57028321     0.82322310
 C     19  18  17     1.492849624041   103.08554495    13.71430448
 H     16  14   5     1.145469336124    17.93432166   201.74407006
 H     16  14   5     1.092748827499   100.52330885    98.48704147
 H     17  16  14     1.069065012055   107.75938968    79.73859014
 H     17  16  14     1.048141211860   105.72746982   323.97058864
 H     18  17  16     1.076336378647   114.89579251   230.75712780
 H     18  17  16     1.066442684817   109.62742879   108.28574867
 H     19  18  17     1.064471699953   107.42045121   250.11237378
 H     19  18  17     1.055698820687   108.22121086   129.53439050
 H     20  19  18     1.111845312982   109.37705596   217.52941857
 H     20  19  18     1.088990358084   113.19881485   106.86727268
 C     27  19  18     2.539685019840   155.24519179    24.03752139
 C     31  27  19     1.518025032732    82.59020426   267.07457595
 C     32  31  27     1.584771276872   107.48964434   189.56350887
 C     33  32  31     1.573403953217   106.30865853     1.56733884
 C     34  33  32     1.531535177526   106.49011942   344.99158763
 H     31  27  19     1.087290209650    63.42855268   155.41022251
 H     31  27  19     1.093297763649    65.36047176    20.93962231
 H     32  31  27     1.128095740618   108.57138459    67.89772545
 H     32  31  27     1.069485857784   109.23299828   315.51005178
 H     33  32  31     1.108873302050   114.60234406   242.93457039
 H     33  32  31     1.085817664251   105.82310287   123.86908750
 H     34  33  32     1.066114440386   112.81371896   221.39758733
 H     34  33  32     1.072100741535   111.49884295   101.26362213
 H     35  34  33     1.074104277992   109.94689938   264.13904503
 H     35  34  33     1.056267011697   109.81582038   148.01969797
 C     36  31  27     3.524783681306   156.99997716    68.55296513
 C     46  36  31     1.565055909544   154.09534769    63.14735720
 C     47  46  36     1.523187447427   107.73339723   288.28128214
 C     48  47  46     1.546544535408   107.14927018     0.33630161
 C     46  36  31     1.532612149241    72.03957201   331.14801638
 H     46  36  31     1.081665382639    49.20109657   107.66673782
 H     46  36  31     1.099499886312    92.82786842   217.07893576
 H     47  46  36     1.068924693325   116.30283788   172.90746299
 H     47  46  36     1.104762417898   112.87118409    52.88225981
 H     48  47  46     1.104807675571   112.54088110   236.59249501
 H     48  47  46     1.051998098858   112.60421794   129.08952026
 H     49  48  47     1.023621023622   104.35162038   222.37688220
 H     49  48  47     1.110765501805    97.76503166   106.89374242
 H     50  46  36     1.108422302194   113.21756983   253.48137856
 H     50  46  36     1.104400289750   114.77867786    11.59749310
 C     44  35  34     3.251630360296   133.10684840    70.11307144
 C     61  44  35     1.526400995807   107.23643369    70.45369544
 C     62  61  44     1.579461933698   111.13532236   213.57779673
 C     63  62  61     1.593643623901   103.44136203   352.01915897
 C     61  44  35     1.539025665803   144.17180133   276.15867668
 H     61  44  35     1.080231456680    37.72355393   325.99125506
 H     61  44  35     1.085311015332    72.80446390   178.13114992
 H     62  61  44     1.108783116755   109.92612024    98.50367861
 H     62  61  44     1.117765628385   112.45207839   335.46418412
 H     63  62  61     1.130928821810   113.51856972   237.55693964
 H     63  62  61     1.055651457632   114.71757473   116.17601265
 H     64  63  62     1.100590750461   112.73330029   235.84234988
 H     64  63  62     1.088393311262   113.47353958   118.51057997
 H     65  61  44     1.071120908208   106.78678937   256.30998649
 H     65  61  44     1.026937193795   104.69025418    16.89136735
 C     22  16  14     3.523946651129   174.58442769   343.72438547
 C     76  22  16     1.526433752247    64.81291420   221.62092016
 C     77  76  22     1.507348665704   111.49810242    80.98662159
 C     78  77  76     1.591760032166   106.45396458   348.16442721
 C     76  22  16     1.544603508995    92.38489857   326.69652494
 H     76  22  16     1.045801128322   155.36450998   137.33258414
 H     76  22  16     1.061602562167    57.03307298    73.25653980
 H     77  76  22     1.037159582707   110.84687052   320.26357607
 H     77  76  22     1.037545179739   109.19078434   203.61531623
 H     78  77  76     1.108783116755   112.28541257   229.25806678
 H     78  77  76     1.090229333673   111.94315934   107.40061013
 H     79  78  77     1.100227249254   111.88897550   257.33115581
 H     79  78  77     1.034698023580   110.49671719   140.10328598
 H     80  76  22     1.061555462517   109.82887548    88.47611682
 H     80  76  22     1.087198233994   108.02406607   203.04923967

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.925842901683     0.00000000     0.00000000
 C      2   1   0     2.857738306972   105.70040565     0.00000000
 C      3   2   1     2.878903339193   104.85645778    19.28609977
 C      4   3   2     2.800048732222   112.69402839   353.98763525
 H      1   2   3     2.112270919559   116.75179973   200.06471106
 H      1   2   3     2.045273912814   105.07393943    86.53004382
 H      2   1   3     2.051810996388   115.06549815   241.79878690
 H      2   1   3     2.125332901680   108.53709341   121.57795920
 H      3   2   1     2.023154602085   114.18541261   258.84483211
 H      3   2   1     2.090262628884   108.75791835   137.59724147
 H      4   3   2     2.067156552596   107.52439966   240.81589607
 H      4   3   2     2.107955409116   119.02404695   130.64360350
 H      5   4   3     1.962223772502   112.48452013   234.77982203
 H      5   4   3     2.105243121178   111.89275370   103.58841350
 C     14   5   4     6.933028929593   114.56786480   277.76582169
 C     16  14   5     2.917286714958    93.60780430   343.31756670
 C     17  16  14     2.846030449280   105.18501097   210.29362900
 C     18  17  16     2.995141405323   110.57028321     0.82322310
 C     19  18  17     2.821076948565   103.08554495    13.71430448
 H     16  14   5     2.164623340079    17.93432166   201.74407006
 H     16  14   5     2.064996017136   100.52330885    98.48704147
 H     17  16  14     2.020240092141   107.75938968    79.73859014
 H     17  16  14     1.980699840092   105.72746982   323.97058864
 H     18  17  16     2.033980983620   114.89579251   230.75712780
 H     18  17  16     2.015284611828   109.62742879   108.28574867
 H     19  18  17     2.011559990220   107.42045121   250.11237378
 H     19  18  17     1.994981651002   108.22121086   129.53439050
 H     20  19  18     2.101083144820   109.37705596   217.52941857
 H     20  19  18     2.057893539260   113.19881485   106.86727268
 C     27  19  18     4.799309153920   155.24519179    24.03752139
 C     31  27  19     2.868651576300    82.59020426   267.07457595
 C     32  31  27     2.994783698194   107.48964434   189.56350887
 C     33  32  31     2.973302569610   106.30865853     1.56733884
 C     34  33  32     2.894182049991   106.49011942   344.99158763
 H     31  27  19     2.054680724332    63.42855268   155.41022251
 H     31  27  19     2.066033356125    65.36047176    20.93962231
 H     32  31  27     2.131792002611   108.57138459    67.89772545
 H     32  31  27     2.021035375314   109.23299828   315.51005178
 H     33  32  31     2.095466858092   114.60234406   242.93457039
 H     33  32  31     2.051898016809   105.82310287   123.86908750
 H     34  33  32     2.014664319749   112.81371896   221.39758733
 H     34  33  32     2.025976789475   111.49884295   101.26362213
 H     35  34  33     2.029762924677   109.94689938   264.13904503
 H     35  34  33     1.996055376403   109.81582038   148.01969797
 C     36  31  27     6.660875838983   156.99997716    68.55296513
 C     46  36  31     2.957527053314   154.09534769    63.14735720
 C     47  46  36     2.878407126264   107.73339723   288.28128214
 C     48  47  46     2.922545625833   107.14927018     0.33630161
 C     46  36  31     2.896217231585    72.03957201   331.14801638
 H     46  36  31     2.044051341731    49.20109657   107.66673782
 H     46  36  31     2.077753669407    92.82786842   217.07893576
 H     47  46  36     2.019974928170   116.30283788   172.90746299
 H     47  46  36     2.087698412876   112.87118409    52.88225981
 H     48  47  46     2.087783937483   112.54088110   236.59249501
 H     48  47  46     1.987988300247   112.60421794   129.08952026
 H     49  48  47     1.934363399569   104.35162038   222.37688220
 H     49  48  47     2.099042597419    97.76503166   106.89374242
 H     50  46  36     2.094614591876   113.21756983   253.48137856
 H     50  46  36     2.087014089851   114.77867786    11.59749310
 C     44  35  34     6.144690869704   133.10684840    70.11307144
 C     61  44  35     2.884479852620   107.23643369    70.45369544
 C     62  61  44     2.984750493642   111.13532236   213.57779673
 C     63  62  61     3.011550004243   103.44136203   352.01915897
 C     61  44  35     2.908337021443   144.17180133   276.15867668
 H     61  44  35     2.041341614371    37.72355393   325.99125506
 H     61  44  35     2.050940589105    72.80446390   178.13114992
 H     62  61  44     2.095296432582   109.92612024    98.50367861
 H     62  61  44     2.112270919559   112.45207839   335.46418412
 H     63  62  61     2.137145750179   113.51856972   237.55693964
 H     63  62  61     1.994892147799   114.71757473   116.17601265
 H     64  63  62     2.079815103898   112.73330029   235.84234988
 H     64  63  62     2.056765284277   113.47353958   118.51057997
 H     65  61  44     2.024125172830   106.78678937   256.30998649
 H     65  61  44     1.940630053011   104.69025418    16.89136735
 C     22  16  14     6.659294081182   174.58442769   343.72438547
 C     76  22  16     2.884541753321    64.81291420   221.62092016
 C     77  76  22     2.848476166512   111.49810242    80.98662159
 C     78  77  76     3.007990531715   106.45396458   348.16442721
 C     76  22  16     2.918877617495    92.38489857   326.69652494
 H     76  22  16     1.976277723075   155.36450998   137.33258414
 H     76  22  16     2.006138105565    57.03307298    73.25653980
 H     77  76  22     1.959947568487   110.84687052   320.26357607
 H     77  76  22     1.960676241277   109.19078434   203.61531623
 H     78  77  76     2.095296432582   112.28541257   229.25806678
 H     78  77  76     2.060234863808   111.94315934   107.40061013
 H     79  78  77     2.079128186167   111.88897550   257.33115581
 H     79  78  77     1.955295895875   110.49671719   140.10328598
 H     80  76  22     2.006049100126   109.82887548    88.47611682
 H     80  76  22     2.054506915532   108.02406607   203.04923967

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     87301
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158901
          la=0 lb=0:  30397 shell pairs
          la=1 lb=0:  27407 shell pairs
          la=1 lb=1:   6270 shell pairs
          la=2 lb=0:  10175 shell pairs
          la=2 lb=1:   4609 shell pairs
          la=2 lb=2:    881 shell pairs
          la=3 lb=0:   4623 shell pairs
          la=3 lb=1:   2044 shell pairs
          la=3 lb=2:    738 shell pairs
          la=3 lb=3:    157 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3048.799121122878 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.6 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            ....   3048.7991211229 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                        ... 5.686e-05
Time for diagonalization                   ...    0.272 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.516 sec

Time for model grid setup =    0.981 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.2 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                  ...    46556
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94790
Total number of batches                      ...     1530
Average number of points per batch           ...       61
Average number of grid points per atom       ...     1053
UseSFitting                                  ... on

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

Total number of grid points                  ...   204216
Total number of batches                      ...     3235
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2269
UseSFitting                                  ... on

Time for X-Grid setup             =    4.569 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4501475181   0.000000000000 0.03613986  0.00042986  0.2201841 0.7000
  1  -1170.0847417126  -0.634594194413 0.02886217  0.00034546  0.1625069 0.7000
                               ***Turning on DIIS***
  2  -1170.4611535825  -0.376411869899 0.02090917  0.00023250  0.1206397 0.7000
  3  -1174.8436422130  -4.382488630534 0.05121209  0.00051230  0.0889659 0.0000
  4  -1171.0167532253   3.826888987684 0.00505704  0.00009127  0.0082853 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  -1171.25668097  -0.2399277432  0.000970  0.000970  0.002251  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23373564   0.0229453276  0.000358  0.000457  0.004423  0.000042
  7  -1171.23386391  -0.0001282721  0.000141  0.000312  0.001106  0.000015
  8  -1171.23388391  -0.0000199930  0.000038  0.000043  0.000507  0.000004
  9  -1171.23388510  -0.0000011984  0.000012  0.000012  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.772026824 Eh
New exchange energy                            =   -177.772107256 Eh
Exchange energy change after final integration =     -0.000080432 Eh
Total energy after final integration           =  -1171.233965474 Eh
Final COS-X integration done in                =    45.716 sec

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

Total Energy       :        -1171.23396547 Eh          -31870.89649 eV

Components:
Nuclear Repulsion  :         3048.79912112 Eh           82962.04179 eV
Electronic Energy  :        -4220.03308660 Eh         -114832.93828 eV
One Electron Energy:        -7650.45057219 Eh         -208179.34370 eV
Two Electron Energy:         3430.41748559 Eh           93346.40542 eV
Max COSX asymmetry :            0.00000648 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2342.62690266 Eh          -63746.11881 eV
Kinetic Energy     :         1171.39293718 Eh           31875.22233 eV
Virial Ratio       :            1.99986429


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

  Last Energy change         ...    6.2651e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3813e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6360e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.3541e-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     -11.217904      -305.2547 
   1   2.0000     -11.215816      -305.1979 
   2   2.0000     -11.215403      -305.1866 
   3   2.0000     -11.215020      -305.1762 
   4   2.0000     -11.214147      -305.1525 
   5   2.0000     -11.212577      -305.1097 
   6   2.0000     -11.211645      -305.0844 
   7   2.0000     -11.211297      -305.0749 
   8   2.0000     -11.210803      -305.0615 
   9   2.0000     -11.209588      -305.0284 
  10   2.0000     -11.209097      -305.0150 
  11   2.0000     -11.208425      -304.9968 
  12   2.0000     -11.207972      -304.9844 
  13   2.0000     -11.207126      -304.9614 
  14   2.0000     -11.206998      -304.9579 
  15   2.0000     -11.205886      -304.9277 
  16   2.0000     -11.205573      -304.9191 
  17   2.0000     -11.205097      -304.9062 
  18   2.0000     -11.204318      -304.8850 
  19   2.0000     -11.203320      -304.8578 
  20   2.0000     -11.203225      -304.8553 
  21   2.0000     -11.202798      -304.8436 
  22   2.0000     -11.202402      -304.8329 
  23   2.0000     -11.199183      -304.7453 
  24   2.0000     -11.198914      -304.7379 
  25   2.0000     -11.198784      -304.7344 
  26   2.0000     -11.196743      -304.6789 
  27   2.0000     -11.195811      -304.6535 
  28   2.0000     -11.195505      -304.6452 
  29   2.0000     -11.187708      -304.4330 
  30   2.0000      -1.119165       -30.4540 
  31   2.0000      -1.111112       -30.2349 
  32   2.0000      -1.107130       -30.1265 
  33   2.0000      -1.104331       -30.0504 
  34   2.0000      -1.102335       -29.9961 
  35   2.0000      -1.097325       -29.8597 
  36   2.0000      -0.973274       -26.4841 
  37   2.0000      -0.971606       -26.4387 
  38   2.0000      -0.968491       -26.3540 
  39   2.0000      -0.965130       -26.2625 
  40   2.0000      -0.961913       -26.1750 
  41   2.0000      -0.959553       -26.1108 
  42   2.0000      -0.958232       -26.0748 
  43   2.0000      -0.957814       -26.0634 
  44   2.0000      -0.953467       -25.9452 
  45   2.0000      -0.952494       -25.9187 
  46   2.0000      -0.950058       -25.8524 
  47   2.0000      -0.949379       -25.8339 
  48   2.0000      -0.784609       -21.3503 
  49   2.0000      -0.781690       -21.2709 
  50   2.0000      -0.779173       -21.2024 
  51   2.0000      -0.776038       -21.1171 
  52   2.0000      -0.773478       -21.0474 
  53   2.0000      -0.771241       -20.9865 
  54   2.0000      -0.770956       -20.9788 
  55   2.0000      -0.769012       -20.9259 
  56   2.0000      -0.768143       -20.9022 
  57   2.0000      -0.766615       -20.8606 
  58   2.0000      -0.764563       -20.8048 
  59   2.0000      -0.764168       -20.7941 
  60   2.0000      -0.668229       -18.1834 
  61   2.0000      -0.660175       -17.9643 
  62   2.0000      -0.658501       -17.9187 
  63   2.0000      -0.656590       -17.8667 
  64   2.0000      -0.651986       -17.7414 
  65   2.0000      -0.650871       -17.7111 
  66   2.0000      -0.644531       -17.5386 
  67   2.0000      -0.641370       -17.4526 
  68   2.0000      -0.639326       -17.3970 
  69   2.0000      -0.637437       -17.3456 
  70   2.0000      -0.633023       -17.2254 
  71   2.0000      -0.625695       -17.0260 
  72   2.0000      -0.585907       -15.9433 
  73   2.0000      -0.580714       -15.8020 
  74   2.0000      -0.580054       -15.7841 
  75   2.0000      -0.576657       -15.6916 
  76   2.0000      -0.573189       -15.5973 
  77   2.0000      -0.571795       -15.5593 
  78   2.0000      -0.571200       -15.5432 
  79   2.0000      -0.566632       -15.4188 
  80   2.0000      -0.566392       -15.4123 
  81   2.0000      -0.562103       -15.2956 
  82   2.0000      -0.559510       -15.2250 
  83   2.0000      -0.558433       -15.1957 
  84   2.0000      -0.495556       -13.4848 
  85   2.0000      -0.487120       -13.2552 
  86   2.0000      -0.486192       -13.2300 
  87   2.0000      -0.483916       -13.1680 
  88   2.0000      -0.483480       -13.1561 
  89   2.0000      -0.482519       -13.1300 
  90   2.0000      -0.479530       -13.0487 
  91   2.0000      -0.478124       -13.0104 
  92   2.0000      -0.477135       -12.9835 
  93   2.0000      -0.473661       -12.8890 
  94   2.0000      -0.472327       -12.8527 
  95   2.0000      -0.470466       -12.8020 
  96   2.0000      -0.469439       -12.7741 
  97   2.0000      -0.468522       -12.7491 
  98   2.0000      -0.467731       -12.7276 
  99   2.0000      -0.467609       -12.7243 
 100   2.0000      -0.466003       -12.6806 
 101   2.0000      -0.461008       -12.5447 
 102   2.0000      -0.460413       -12.5285 
 103   2.0000      -0.459637       -12.5074 
 104   2.0000      -0.458327       -12.4717 
 105   2.0000      -0.455892       -12.4055 
 106   2.0000      -0.454964       -12.3802 
 107   2.0000      -0.454317       -12.3626 
 108   2.0000      -0.450747       -12.2654 
 109   2.0000      -0.448562       -12.2060 
 110   2.0000      -0.447699       -12.1825 
 111   2.0000      -0.444260       -12.0889 
 112   2.0000      -0.443271       -12.0620 
 113   2.0000      -0.440057       -11.9746 
 114   2.0000      -0.437787       -11.9128 
 115   2.0000      -0.437046       -11.8926 
 116   2.0000      -0.434938       -11.8353 
 117   2.0000      -0.431408       -11.7392 
 118   2.0000      -0.423682       -11.5290 
 119   2.0000      -0.422345       -11.4926 
 120   0.0000       0.112326         3.0565 
 121   0.0000       0.120809         3.2874 
 122   0.0000       0.126412         3.4398 
 123   0.0000       0.136221         3.7068 
 124   0.0000       0.137775         3.7490 
 125   0.0000       0.142944         3.8897 
 126   0.0000       0.148995         4.0544 
 127   0.0000       0.151278         4.1165 
 128   0.0000       0.153823         4.1857 
 129   0.0000       0.163161         4.4398 
 130   0.0000       0.165505         4.5036 
 131   0.0000       0.169166         4.6032 
 132   0.0000       0.170070         4.6279 
 133   0.0000       0.176026         4.7899 
 134   0.0000       0.179270         4.8782 
 135   0.0000       0.182871         4.9762 
 136   0.0000       0.184314         5.0154 
 137   0.0000       0.186050         5.0627 
 138   0.0000       0.187507         5.1023 
 139   0.0000       0.191988         5.2243 
 140   0.0000       0.193622         5.2687 
 141   0.0000       0.196482         5.3465 
 142   0.0000       0.197807         5.3826 
 143   0.0000       0.199736         5.4351 
 144   0.0000       0.200462         5.4549 
 145   0.0000       0.205475         5.5913 
 146   0.0000       0.209896         5.7115 
 147   0.0000       0.211245         5.7483 
 148   0.0000       0.214781         5.8445 
 149   0.0000       0.218074         5.9341 
 150   0.0000       0.220518         6.0006 
 151   0.0000       0.223733         6.0881 
 152   0.0000       0.224657         6.1132 
 153   0.0000       0.231567         6.3013 
 154   0.0000       0.234160         6.3718 
 155   0.0000       0.235743         6.4149 
 156   0.0000       0.237099         6.4518 
 157   0.0000       0.238274         6.4838 
 158   0.0000       0.248570         6.7639 
 159   0.0000       0.251233         6.8364 
 160   0.0000       0.252288         6.8651 
 161   0.0000       0.255451         6.9512 
 162   0.0000       0.259619         7.0646 
 163   0.0000       0.260912         7.0998 
 164   0.0000       0.265354         7.2206 
 165   0.0000       0.268543         7.3074 
 166   0.0000       0.269683         7.3385 
 167   0.0000       0.274076         7.4580 
 168   0.0000       0.275765         7.5039 
 169   0.0000       0.277689         7.5563 
 170   0.0000       0.281445         7.6585 
 171   0.0000       0.282346         7.6830 
 172   0.0000       0.283893         7.7251 
 173   0.0000       0.286633         7.7997 
 174   0.0000       0.288775         7.8580 
 175   0.0000       0.290280         7.8989 
 176   0.0000       0.293248         7.9797 
 177   0.0000       0.296398         8.0654 
 178   0.0000       0.297148         8.0858 
 179   0.0000       0.299226         8.1423 
 180   0.0000       0.300868         8.1870 
 181   0.0000       0.302534         8.2324 
 182   0.0000       0.304644         8.2898 
 183   0.0000       0.308024         8.3818 
 184   0.0000       0.313284         8.5249 
 185   0.0000       0.314147         8.5484 
 186   0.0000       0.314746         8.5647 
 187   0.0000       0.317583         8.6419 
 188   0.0000       0.318970         8.6796 
 189   0.0000       0.321467         8.7476 
 190   0.0000       0.324192         8.8217 
 191   0.0000       0.329590         8.9686 
 192   0.0000       0.331962         9.0331 
 193   0.0000       0.333269         9.0687 
 194   0.0000       0.336346         9.1524 
 195   0.0000       0.340991         9.2788 
 196   0.0000       0.346866         9.4387 
 197   0.0000       0.348782         9.4908 
 198   0.0000       0.350713         9.5434 
 199   0.0000       0.352698         9.5974 
 200   0.0000       0.358549         9.7566 
 201   0.0000       0.363021         9.8783 
 202   0.0000       0.367282         9.9943 
 203   0.0000       0.373042        10.1510 
 204   0.0000       0.373986        10.1767 
 205   0.0000       0.375638        10.2216 
 206   0.0000       0.380068        10.3422 
 207   0.0000       0.381871        10.3912 
 208   0.0000       0.385441        10.4884 
 209   0.0000       0.387585        10.5467 
 210   0.0000       0.388257        10.5650 
 211   0.0000       0.391865        10.6632 
 212   0.0000       0.395382        10.7589 
 213   0.0000       0.398019        10.8306 
 214   0.0000       0.401077        10.9139 
 215   0.0000       0.404298        11.0015 
 216   0.0000       0.406194        11.0531 
 217   0.0000       0.415070        11.2946 
 218   0.0000       0.417677        11.3656 
 219   0.0000       0.422143        11.4871 
 220   0.0000       0.425284        11.5726 
 221   0.0000       0.427621        11.6362 
 222   0.0000       0.430270        11.7083 
 223   0.0000       0.431671        11.7464 
 224   0.0000       0.436661        11.8821 
 225   0.0000       0.438403        11.9296 
 226   0.0000       0.442184        12.0324 
 227   0.0000       0.445029        12.1099 
 228   0.0000       0.447935        12.1889 
 229   0.0000       0.453646        12.3443 
 230   0.0000       0.456941        12.4340 
 231   0.0000       0.460543        12.5320 
 232   0.0000       0.468970        12.7613 
 233   0.0000       0.474108        12.9011 
 234   0.0000       0.478615        13.0238 
 235   0.0000       0.485170        13.2021 
 236   0.0000       0.490549        13.3485 
 237   0.0000       0.490973        13.3601 
 238   0.0000       0.494711        13.4618 
 239   0.0000       0.498751        13.5717 
 240   0.0000       0.502712        13.6795 
 241   0.0000       0.506183        13.7739 
 242   0.0000       0.507769        13.8171 
 243   0.0000       0.513972        13.9859 
 244   0.0000       0.517870        14.0920 
 245   0.0000       0.520307        14.1583 
 246   0.0000       0.521094        14.1797 
 247   0.0000       0.523778        14.2527 
 248   0.0000       0.527095        14.3430 
 249   0.0000       0.532061        14.4781 
 250   0.0000       0.533308        14.5121 
 251   0.0000       0.537113        14.6156 
 252   0.0000       0.538351        14.6493 
 253   0.0000       0.540749        14.7145 
 254   0.0000       0.544352        14.8126 
 255   0.0000       0.549822        14.9614 
 256   0.0000       0.552852        15.0439 
 257   0.0000       0.553700        15.0670 
 258   0.0000       0.556282        15.1372 
 259   0.0000       0.560985        15.2652 
 260   0.0000       0.562854        15.3160 
 261   0.0000       0.565601        15.3908 
 262   0.0000       0.569625        15.5003 
 263   0.0000       0.570586        15.5264 
 264   0.0000       0.574804        15.6412 
 265   0.0000       0.575817        15.6688 
 266   0.0000       0.577771        15.7220 
 267   0.0000       0.580011        15.7829 
 268   0.0000       0.581585        15.8257 
 269   0.0000       0.583793        15.8858 
 270   0.0000       0.584833        15.9141 
 271   0.0000       0.587355        15.9827 
 272   0.0000       0.590552        16.0698 
 273   0.0000       0.592109        16.1121 
 274   0.0000       0.592740        16.1293 
 275   0.0000       0.594614        16.1803 
 276   0.0000       0.596674        16.2363 
 277   0.0000       0.597813        16.2673 
 278   0.0000       0.601656        16.3719 
 279   0.0000       0.602888        16.4054 
 280   0.0000       0.607090        16.5198 
 281   0.0000       0.609950        16.5976 
 282   0.0000       0.611293        16.6341 
 283   0.0000       0.611526        16.6405 
 284   0.0000       0.613605        16.6970 
 285   0.0000       0.615520        16.7491 
 286   0.0000       0.617375        16.7996 
 287   0.0000       0.618556        16.8318 
 288   0.0000       0.621983        16.9250 
 289   0.0000       0.624414        16.9912 
 290   0.0000       0.624601        16.9963 
 291   0.0000       0.627662        17.0796 
 292   0.0000       0.629299        17.1241 
 293   0.0000       0.632693        17.2165 
 294   0.0000       0.634891        17.2763 
 295   0.0000       0.637283        17.3414 
 296   0.0000       0.638630        17.3780 
 297   0.0000       0.639434        17.3999 
 298   0.0000       0.641607        17.4590 
 299   0.0000       0.643629        17.5140 
 300   0.0000       0.647208        17.6114 
 301   0.0000       0.648749        17.6533 
 302   0.0000       0.650710        17.7067 
 303   0.0000       0.652952        17.7677 
 304   0.0000       0.655353        17.8331 
 305   0.0000       0.659441        17.9443 
 306   0.0000       0.661337        17.9959 
 307   0.0000       0.665822        18.1179 
 308   0.0000       0.667758        18.1706 
 309   0.0000       0.669472        18.2173 
 310   0.0000       0.672019        18.2866 
 311   0.0000       0.672625        18.3031 
 312   0.0000       0.674606        18.3570 
 313   0.0000       0.677028        18.4229 
 314   0.0000       0.679357        18.4862 
 315   0.0000       0.681242        18.5375 
 316   0.0000       0.683633        18.6026 
 317   0.0000       0.687093        18.6967 
 318   0.0000       0.692891        18.8545 
 319   0.0000       0.693494        18.8709 
 320   0.0000       0.696514        18.9531 
 321   0.0000       0.699002        19.0208 
 322   0.0000       0.701478        19.0882 
 323   0.0000       0.705961        19.2102 
 324   0.0000       0.707488        19.2517 
 325   0.0000       0.711271        19.3547 
 326   0.0000       0.712195        19.3798 
 327   0.0000       0.715299        19.4643 
 328   0.0000       0.715546        19.4710 
 329   0.0000       0.719590        19.5811 
 330   0.0000       0.720257        19.5992 
 331   0.0000       0.725278        19.7358 
 332   0.0000       0.728096        19.8125 
 333   0.0000       0.729061        19.8387 
 334   0.0000       0.731183        19.8965 
 335   0.0000       0.734249        19.9799 
 336   0.0000       0.738530        20.0964 
 337   0.0000       0.740731        20.1563 
 338   0.0000       0.743103        20.2209 
 339   0.0000       0.747549        20.3418 
 340   0.0000       0.750501        20.4222 
 341   0.0000       0.756079        20.5740 
 342   0.0000       0.760531        20.6951 
 343   0.0000       0.762472        20.7479 
 344   0.0000       0.764589        20.8055 
 345   0.0000       0.767220        20.8771 
 346   0.0000       0.767813        20.8933 
 347   0.0000       0.773824        21.0568 
 348   0.0000       0.776214        21.1219 
 349   0.0000       0.784616        21.3505 
 350   0.0000       0.791513        21.5382 
 351   0.0000       0.794304        21.6141 
 352   0.0000       0.800249        21.7759 
 353   0.0000       0.804160        21.8823 
 354   0.0000       0.810752        22.0617 
 355   0.0000       0.814531        22.1645 
 356   0.0000       0.820393        22.3240 
 357   0.0000       0.823908        22.4197 
 358   0.0000       0.828354        22.5407 
 359   0.0000       0.831682        22.6312 
 360   0.0000       0.834424        22.7058 
 361   0.0000       0.841073        22.8868 
 362   0.0000       0.846984        23.0476 
 363   0.0000       0.849107        23.1054 
 364   0.0000       0.852255        23.1910 
 365   0.0000       0.856203        23.2985 
 366   0.0000       0.861433        23.4408 
 367   0.0000       0.865295        23.5459 
 368   0.0000       0.874928        23.8080 
 369   0.0000       0.877021        23.8650 
 370   0.0000       0.881724        23.9929 
 371   0.0000       0.884201        24.0603 
 372   0.0000       0.891418        24.2567 
 373   0.0000       0.893610        24.3164 
 374   0.0000       0.897656        24.4265 
 375   0.0000       0.901751        24.5379 
 376   0.0000       0.908016        24.7084 
 377   0.0000       0.910614        24.7791 
 378   0.0000       0.923376        25.1263 
 379   0.0000       0.925653        25.1883 
 380   0.0000       0.931216        25.3397 
 381   0.0000       0.937477        25.5101 
 382   0.0000       0.944418        25.6989 
 383   0.0000       0.950563        25.8661 
 384   0.0000       0.956122        26.0174 
 385   0.0000       0.961913        26.1750 
 386   0.0000       0.964696        26.2507 
 387   0.0000       0.967665        26.3315 
 388   0.0000       0.980007        26.6673 
 389   0.0000       0.983436        26.7607 
 390   0.0000       0.996426        27.1141 
 391   0.0000       1.006526        27.3890 
 392   0.0000       1.011980        27.5374 
 393   0.0000       1.025351        27.9012 
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 1055   0.0000       4.010011       109.1179 
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 1059   0.0000       4.037487       109.8656 
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 1064   0.0000       4.069245       110.7298 
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 1066   0.0000       4.080024       111.0231 
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 1069   0.0000       4.099939       111.5650 
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 1073   0.0000       4.133595       112.4808 
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 1078   0.0000       4.177215       113.6678 
 1079   0.0000       4.191422       114.0544 
 1080   0.0000       4.197321       114.2149 
 1081   0.0000       4.201865       114.3386 
 1082   0.0000       4.203554       114.3845 
 1083   0.0000       4.209316       114.5413 
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 1086   0.0000       4.221750       114.8797 
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 1089   0.0000       4.230242       115.1107 
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 1091   0.0000       4.238901       115.3463 
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 1099   0.0000       4.269520       116.1796 
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 1118   0.0000       4.349099       118.3450 
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 1123   0.0000       4.370086       118.9161 
 1124   0.0000       4.373390       119.0060 
 1125   0.0000       4.376661       119.0950 
 1126   0.0000       4.384905       119.3193 
 1127   0.0000       4.389423       119.4423 
 1128   0.0000       4.393874       119.5634 
 1129   0.0000       4.407013       119.9209 
 1130   0.0000       4.412083       120.0589 
 1131   0.0000       4.422873       120.3525 
 1132   0.0000       4.429363       120.5291 
 1133   0.0000       4.440570       120.8340 
 1134   0.0000       4.442333       120.8820 
 1135   0.0000       4.450900       121.1151 
 1136   0.0000       4.463038       121.4454 
 1137   0.0000       4.479969       121.9061 
 1138   0.0000       4.484384       122.0263 
 1139   0.0000       4.487875       122.1213 
 1140   0.0000       4.500296       122.4593 
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 1145   0.0000       4.525495       123.1450 
 1146   0.0000       4.526219       123.1647 
 1147   0.0000       4.528527       123.2275 
 1148   0.0000       4.536700       123.4499 
 1149   0.0000       4.544548       123.6634 
 1150   0.0000       4.553913       123.9183 
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 1157   0.0000       4.595606       125.0528 
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 1165   0.0000       4.625632       125.8698 
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 1167   0.0000       4.634853       126.1208 
 1168   0.0000       4.637542       126.1939 
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 1180   0.0000       4.759762       129.5197 
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 1182   0.0000       4.781989       130.1245 
 1183   0.0000       4.783133       130.1557 
 1184   0.0000       4.788898       130.3125 
 1185   0.0000       4.790771       130.3635 
 1186   0.0000       4.805763       130.7715 
 1187   0.0000       4.808134       130.8360 
 1188   0.0000       4.812462       130.9538 
 1189   0.0000       4.817366       131.0872 
 1190   0.0000       4.829861       131.4272 
 1191   0.0000       4.833200       131.5180 
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 1194   0.0000       4.852012       132.0300 
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 1196   0.0000       4.867402       132.4487 
 1197   0.0000       4.872980       132.6005 
 1198   0.0000       4.877379       132.7202 
 1199   0.0000       4.883590       132.8892 
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 1204   0.0000       4.922576       133.9501 
 1205   0.0000       4.940329       134.4332 
 1206   0.0000       4.965586       135.1205 
 1207   0.0000       4.987815       135.7253 
 1208   0.0000       4.991173       135.8167 
 1209   0.0000       5.019867       136.5975 
 1210   0.0000       5.025691       136.7560 
 1211   0.0000       5.029773       136.8671 
 1212   0.0000       5.039248       137.1249 
 1213   0.0000       5.093960       138.6137 
 1214   0.0000       5.103680       138.8782 
 1215   0.0000       5.118642       139.2853 
 1216   0.0000       5.124216       139.4370 
 1217   0.0000       5.146553       140.0448 
 1218   0.0000       5.169063       140.6573 
 1219   0.0000       5.174051       140.7931 
 1220   0.0000       5.183587       141.0526 
 1221   0.0000       5.185603       141.1074 
 1222   0.0000       5.197132       141.4212 
 1223   0.0000       5.209782       141.7654 
 1224   0.0000       5.221903       142.0952 
 1225   0.0000       5.228503       142.2748 
 1226   0.0000       5.244177       142.7013 
 1227   0.0000       5.244864       142.7200 
 1228   0.0000       5.247675       142.7965 
 1229   0.0000       5.258469       143.0902 
 1230   0.0000       5.265975       143.2945 
 1231   0.0000       5.269081       143.3790 
 1232   0.0000       5.278462       143.6343 
 1233   0.0000       5.283229       143.7640 
 1234   0.0000       5.284085       143.7873 
 1235   0.0000       5.285061       143.8138 
 1236   0.0000       5.297358       144.1484 
 1237   0.0000       5.304896       144.3536 
 1238   0.0000       5.309947       144.4910 
 1239   0.0000       5.320403       144.7755 
 1240   0.0000       5.326337       144.9370 
 1241   0.0000       5.337170       145.2318 
 1242   0.0000       5.340669       145.3270 
 1243   0.0000       5.346200       145.4775 
 1244   0.0000       5.361170       145.8848 
 1245   0.0000       5.370252       146.1320 
 1246   0.0000       5.374617       146.2508 
 1247   0.0000       5.377644       146.3331 
 1248   0.0000       5.381163       146.4289 
 1249   0.0000       5.383314       146.4874 
 1250   0.0000       5.392382       146.7342 
 1251   0.0000       5.398825       146.9095 
 1252   0.0000       5.400755       146.9620 
 1253   0.0000       5.405048       147.0788 
 1254   0.0000       5.417764       147.4249 
 1255   0.0000       5.427491       147.6895 
 1256   0.0000       5.441939       148.0827 
 1257   0.0000       5.449748       148.2952 
 1258   0.0000       5.458284       148.5275 
 1259   0.0000       5.478969       149.0903 
 1260   0.0000      23.332541       634.9107 
 1261   0.0000      23.339266       635.0937 
 1262   0.0000      23.351057       635.4146 
 1263   0.0000      23.419093       637.2659 
 1264   0.0000      23.443310       637.9249 
 1265   0.0000      23.466493       638.5557 
 1266   0.0000      23.566934       641.2889 
 1267   0.0000      23.588428       641.8738 
 1268   0.0000      23.600208       642.1943 
 1269   0.0000      23.617570       642.6668 
 1270   0.0000      23.625337       642.8781 
 1271   0.0000      23.631024       643.0329 
 1272   0.0000      23.639633       643.2671 
 1273   0.0000      23.647436       643.4794 
 1274   0.0000      23.664239       643.9367 
 1275   0.0000      23.669181       644.0712 
 1276   0.0000      23.676066       644.2585 
 1277   0.0000      23.684808       644.4964 
 1278   0.0000      23.690748       644.6580 
 1279   0.0000      23.716881       645.3691 
 1280   0.0000      23.721356       645.4909 
 1281   0.0000      23.730656       645.7440 
 1282   0.0000      23.735352       645.8718 
 1283   0.0000      23.759588       646.5313 
 1284   0.0000      23.768870       646.7838 
 1285   0.0000      23.776919       647.0029 
 1286   0.0000      23.786708       647.2692 
 1287   0.0000      23.824329       648.2930 
 1288   0.0000      23.839686       648.7108 
 1289   0.0000      23.886606       649.9876 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.162647
   1 C :   -0.153737
   2 C :   -0.141807
   3 C :   -0.206662
   4 C :   -0.141764
   5 H :    0.096515
   6 H :    0.066978
   7 H :    0.082139
   8 H :    0.075241
   9 H :    0.087431
  10 H :    0.079591
  11 H :    0.066517
  12 H :    0.097681
  13 H :    0.084742
  14 H :    0.069763
  15 C :   -0.141618
  16 C :   -0.173601
  17 C :   -0.135000
  18 C :   -0.104964
  19 C :   -0.200632
  20 H :    0.072682
  21 H :    0.065121
  22 H :    0.096224
  23 H :    0.079101
  24 H :    0.079791
  25 H :    0.074847
  26 H :    0.049291
  27 H :    0.076698
  28 H :    0.075983
  29 H :    0.097022
  30 C :   -0.165139
  31 C :   -0.187350
  32 C :   -0.158869
  33 C :   -0.152586
  34 C :   -0.141847
  35 H :    0.087195
  36 H :    0.048158
  37 H :    0.067052
  38 H :    0.093988
  39 H :    0.091811
  40 H :    0.092364
  41 H :    0.085804
  42 H :    0.078942
  43 H :    0.085059
  44 H :    0.087894
  45 C :   -0.160465
  46 C :   -0.164495
  47 C :   -0.201584
  48 C :   -0.107713
  49 C :   -0.111871
  50 H :    0.083674
  51 H :    0.088599
  52 H :    0.085697
  53 H :    0.082580
  54 H :    0.068151
  55 H :    0.083616
  56 H :    0.081569
  57 H :    0.077678
  58 H :    0.074931
  59 H :    0.008387
  60 C :   -0.157592
  61 C :   -0.128696
  62 C :   -0.181300
  63 C :   -0.188775
  64 C :   -0.108199
  65 H :    0.054304
  66 H :    0.078246
  67 H :    0.084905
  68 H :    0.024327
  69 H :    0.085011
  70 H :    0.097995
  71 H :    0.083040
  72 H :    0.087958
  73 H :    0.083543
  74 H :    0.074964
  75 C :   -0.116636
  76 C :   -0.159713
  77 C :   -0.187733
  78 C :   -0.153114
  79 C :   -0.160010
  80 H :    0.080835
  81 H :    0.072708
  82 H :    0.085158
  83 H :    0.082303
  84 H :    0.053451
  85 H :    0.080746
  86 H :    0.078069
  87 H :    0.080729
  88 H :    0.091425
  89 H :    0.069895
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237201
   1 C :   -0.244557
   2 C :   -0.239749
   3 C :   -0.260870
   4 C :   -0.248820
   5 H :    0.119272
   6 H :    0.121687
   7 H :    0.120001
   8 H :    0.124922
   9 H :    0.119847
  10 H :    0.127581
  11 H :    0.130658
  12 H :    0.124592
  13 H :    0.114433
  14 H :    0.127465
  15 C :   -0.231273
  16 C :   -0.246017
  17 C :   -0.231403
  18 C :   -0.230810
  19 C :   -0.253577
  20 H :    0.125271
  21 H :    0.118785
  22 H :    0.118064
  23 H :    0.120658
  24 H :    0.109244
  25 H :    0.125330
  26 H :    0.117011
  27 H :    0.115834
  28 H :    0.126815
  29 H :    0.121057
  30 C :   -0.250792
  31 C :   -0.246319
  32 C :   -0.220662
  33 C :   -0.233333
  34 C :   -0.234173
  35 H :    0.121314
  36 H :    0.122763
  37 H :    0.122040
  38 H :    0.110579
  39 H :    0.119886
  40 H :    0.117401
  41 H :    0.114200
  42 H :    0.117845
  43 H :    0.118569
  44 H :    0.113526
  45 C :   -0.230471
  46 C :   -0.236943
  47 C :   -0.250830
  48 C :   -0.230542
  49 C :   -0.242745
  50 H :    0.120048
  51 H :    0.122696
  52 H :    0.119587
  53 H :    0.120257
  54 H :    0.116183
  55 H :    0.108568
  56 H :    0.108677
  57 H :    0.132764
  58 H :    0.124839
  59 H :    0.119786
  60 C :   -0.247413
  61 C :   -0.249289
  62 C :   -0.221897
  63 C :   -0.227804
  64 C :   -0.228887
  65 H :    0.117731
  66 H :    0.120894
  67 H :    0.128517
  68 H :    0.120238
  69 H :    0.123455
  70 H :    0.106062
  71 H :    0.117650
  72 H :    0.114412
  73 H :    0.119431
  74 H :    0.112070
  75 C :   -0.227389
  76 C :   -0.246979
  77 C :   -0.233235
  78 C :   -0.217383
  79 C :   -0.227528
  80 H :    0.112659
  81 H :    0.116625
  82 H :    0.115283
  83 H :    0.115850
  84 H :    0.121545
  85 H :    0.118508
  86 H :    0.112554
  87 H :    0.104052
  88 H :    0.109189
  89 H :    0.122111

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779835  s :     2.779835
      pz      :     1.001968  p :     3.016568
      px      :     1.020689
      py      :     0.993911
      dz2     :     0.112415  d :     0.401378
      dxz     :     0.055321
      dyz     :     0.092154
      dx2y2   :     0.032075
      dxy     :     0.109413
      f0      :     0.006392  f :     0.039420
      f+1     :     0.006534
      f-1     :     0.007635
      f+2     :     0.006987
      f-2     :     0.005459
      f+3     :     0.002115
      f-3     :     0.004298
  1 C s       :     2.774341  s :     2.774341
      pz      :     0.994451  p :     3.018279
      px      :     1.009265
      py      :     1.014562
      dz2     :     0.063846  d :     0.410366
      dxz     :     0.099050
      dyz     :     0.103711
      dx2y2   :     0.075642
      dxy     :     0.068117
      f0      :     0.008601  f :     0.041571
      f+1     :     0.003981
      f-1     :     0.007081
      f+2     :     0.004967
      f-2     :     0.006239
      f+3     :     0.004094
      f-3     :     0.006607
  2 C s       :     2.763246  s :     2.763246
      pz      :     1.000091  p :     3.022415
      px      :     1.014849
      py      :     1.007475
      dz2     :     0.090035  d :     0.410551
      dxz     :     0.065603
      dyz     :     0.108339
      dx2y2   :     0.094126
      dxy     :     0.052449
      f0      :     0.007751  f :     0.043536
      f+1     :     0.008330
      f-1     :     0.006634
      f+2     :     0.003754
      f-2     :     0.007004
      f+3     :     0.005828
      f-3     :     0.004235
  3 C s       :     2.759429  s :     2.759429
      pz      :     1.002142  p :     3.020095
      px      :     1.017656
      py      :     1.000297
      dz2     :     0.097650  d :     0.435905
      dxz     :     0.096053
      dyz     :     0.097746
      dx2y2   :     0.089001
      dxy     :     0.055455
      f0      :     0.006144  f :     0.045442
      f+1     :     0.004944
      f-1     :     0.011198
      f+2     :     0.009627
      f-2     :     0.004689
      f+3     :     0.005218
      f-3     :     0.003622
  4 C s       :     2.759615  s :     2.759615
      pz      :     1.006980  p :     3.025368
      px      :     1.005779
      py      :     1.012608
      dz2     :     0.086044  d :     0.418785
      dxz     :     0.054147
      dyz     :     0.100958
      dx2y2   :     0.105671
      dxy     :     0.071966
      f0      :     0.004343  f :     0.045053
      f+1     :     0.005314
      f-1     :     0.010032
      f+2     :     0.004780
      f-2     :     0.008079
      f+3     :     0.005658
      f-3     :     0.006847
  5 H s       :     0.825592  s :     0.825592
      pz      :     0.010316  p :     0.055135
      px      :     0.022039
      py      :     0.022781
  6 H s       :     0.817721  s :     0.817721
      pz      :     0.014408  p :     0.060592
      px      :     0.028470
      py      :     0.017715
  7 H s       :     0.820614  s :     0.820614
      pz      :     0.020437  p :     0.059385
      px      :     0.021110
      py      :     0.017838
  8 H s       :     0.822075  s :     0.822075
      pz      :     0.014957  p :     0.053003
      px      :     0.027245
      py      :     0.010801
  9 H s       :     0.818868  s :     0.818868
      pz      :     0.013324  p :     0.061284
      px      :     0.034748
      py      :     0.013211
 10 H s       :     0.816954  s :     0.816954
      pz      :     0.017915  p :     0.055465
      px      :     0.015385
      py      :     0.022166
 11 H s       :     0.811250  s :     0.811250
      pz      :     0.017113  p :     0.058091
      px      :     0.027341
      py      :     0.013636
 12 H s       :     0.820168  s :     0.820168
      pz      :     0.012369  p :     0.055240
      px      :     0.015453
      py      :     0.027418
 13 H s       :     0.818751  s :     0.818751
      pz      :     0.028972  p :     0.066816
      px      :     0.019781
      py      :     0.018063
 14 H s       :     0.818453  s :     0.818453
      pz      :     0.011056  p :     0.054082
      px      :     0.031116
      py      :     0.011910
 15 C s       :     2.781156  s :     2.781156
      pz      :     0.996212  p :     3.011163
      px      :     1.002695
      py      :     1.012256
      dz2     :     0.088136  d :     0.399250
      dxz     :     0.083221
      dyz     :     0.085963
      dx2y2   :     0.048205
      dxy     :     0.093725
      f0      :     0.006294  f :     0.039704
      f+1     :     0.009986
      f-1     :     0.003987
      f+2     :     0.006904
      f-2     :     0.003921
      f+3     :     0.004026
      f-3     :     0.004587
 16 C s       :     2.754320  s :     2.754320
      pz      :     1.009480  p :     3.042486
      px      :     1.010938
      py      :     1.022067
      dz2     :     0.059431  d :     0.405606
      dxz     :     0.100764
      dyz     :     0.104575
      dx2y2   :     0.063980
      dxy     :     0.076856
      f0      :     0.008394  f :     0.043605
      f+1     :     0.008671
      f-1     :     0.003015
      f+2     :     0.004983
      f-2     :     0.007503
      f+3     :     0.007457
      f-3     :     0.003581
 17 C s       :     2.763706  s :     2.763706
      pz      :     1.000769  p :     3.028031
      px      :     1.011992
      py      :     1.015271
      dz2     :     0.119723  d :     0.398428
      dxz     :     0.084384
      dyz     :     0.062019
      dx2y2   :     0.047435
      dxy     :     0.084866
      f0      :     0.006473  f :     0.041238
      f+1     :     0.006895
      f-1     :     0.008864
      f+2     :     0.005778
      f-2     :     0.006288
      f+3     :     0.003314
      f-3     :     0.003626
 18 C s       :     2.760385  s :     2.760385
      pz      :     0.995907  p :     3.030261
      px      :     1.016828
      py      :     1.017526
      dz2     :     0.051690  d :     0.397789
      dxz     :     0.095732
      dyz     :     0.103482
      dx2y2   :     0.068052
      dxy     :     0.078833
      f0      :     0.007917  f :     0.042374
      f+1     :     0.007040
      f-1     :     0.004218
      f+2     :     0.005850
      f-2     :     0.006045
      f+3     :     0.007135
      f-3     :     0.004169
 19 C s       :     2.764149  s :     2.764149
      pz      :     0.997561  p :     3.022431
      px      :     1.011534
      py      :     1.013336
      dz2     :     0.090512  d :     0.423904
      dxz     :     0.117768
      dyz     :     0.060003
      dx2y2   :     0.103248
      dxy     :     0.052373
      f0      :     0.006255  f :     0.043092
      f+1     :     0.006021
      f-1     :     0.007987
      f+2     :     0.006330
      f-2     :     0.006465
      f+3     :     0.005181
      f-3     :     0.004854
 20 H s       :     0.824115  s :     0.824115
      pz      :     0.017824  p :     0.050614
      px      :     0.011350
      py      :     0.021440
 21 H s       :     0.822173  s :     0.822173
      pz      :     0.012130  p :     0.059042
      px      :     0.026117
      py      :     0.020794
 22 H s       :     0.819207  s :     0.819207
      pz      :     0.020362  p :     0.062729
      px      :     0.016023
      py      :     0.026344
 23 H s       :     0.813914  s :     0.813914
      pz      :     0.020886  p :     0.065428
      px      :     0.018637
      py      :     0.025905
 24 H s       :     0.828384  s :     0.828384
      pz      :     0.013070  p :     0.062372
      px      :     0.016515
      py      :     0.032787
 25 H s       :     0.811117  s :     0.811117
      pz      :     0.015079  p :     0.063552
      px      :     0.025675
      py      :     0.022798
 26 H s       :     0.817850  s :     0.817850
      pz      :     0.020640  p :     0.065139
      px      :     0.014925
      py      :     0.029574
 27 H s       :     0.820228  s :     0.820228
      pz      :     0.018214  p :     0.063938
      px      :     0.023808
      py      :     0.021916
 28 H s       :     0.818206  s :     0.818206
      pz      :     0.018815  p :     0.054979
      px      :     0.023823
      py      :     0.012341
 29 H s       :     0.819758  s :     0.819758
      pz      :     0.012604  p :     0.059184
      px      :     0.013669
      py      :     0.032912
 30 C s       :     2.770400  s :     2.770400
      pz      :     1.010372  p :     3.037638
      px      :     1.021145
      py      :     1.006121
      dz2     :     0.057088  d :     0.401302
      dxz     :     0.066409
      dyz     :     0.084401
      dx2y2   :     0.097138
      dxy     :     0.096265
      f0      :     0.005920  f :     0.041452
      f+1     :     0.003155
      f-1     :     0.003542
      f+2     :     0.006706
      f-2     :     0.004486
      f+3     :     0.007023
      f-3     :     0.010620
 31 C s       :     2.777785  s :     2.777785
      pz      :     1.016749  p :     3.034387
      px      :     1.016448
      py      :     1.001190
      dz2     :     0.048700  d :     0.394100
      dxz     :     0.088396
      dyz     :     0.071287
      dx2y2   :     0.095548
      dxy     :     0.090169
      f0      :     0.003863  f :     0.040046
      f+1     :     0.005692
      f-1     :     0.003488
      f+2     :     0.006128
      f-2     :     0.004130
      f+3     :     0.007308
      f-3     :     0.009438
 32 C s       :     2.791624  s :     2.791624
      pz      :     1.031665  p :     3.028901
      px      :     1.002930
      py      :     0.994306
      dz2     :     0.045454  d :     0.364453
      dxz     :     0.084145
      dyz     :     0.060241
      dx2y2   :     0.081043
      dxy     :     0.093570
      f0      :     0.003070  f :     0.035684
      f+1     :     0.004162
      f-1     :     0.004764
      f+2     :     0.003658
      f-2     :     0.005144
      f+3     :     0.008662
      f-3     :     0.006225
 33 C s       :     2.771495  s :     2.771495
      pz      :     1.026109  p :     3.031813
      px      :     0.999145
      py      :     1.006559
      dz2     :     0.095225  d :     0.390608
      dxz     :     0.075051
      dyz     :     0.033909
      dx2y2   :     0.111244
      dxy     :     0.075180
      f0      :     0.004474  f :     0.039418
      f+1     :     0.006271
      f-1     :     0.002667
      f+2     :     0.005924
      f-2     :     0.005976
      f+3     :     0.006768
      f-3     :     0.007338
 34 C s       :     2.765449  s :     2.765449
      pz      :     1.024117  p :     3.032808
      px      :     1.009821
      py      :     0.998870
      dz2     :     0.078259  d :     0.395837
      dxz     :     0.056637
      dyz     :     0.080200
      dx2y2   :     0.105508
      dxy     :     0.075233
      f0      :     0.004276  f :     0.040080
      f+1     :     0.003169
      f-1     :     0.006830
      f+2     :     0.006424
      f-2     :     0.004569
      f+3     :     0.007884
      f-3     :     0.006928
 35 H s       :     0.819105  s :     0.819105
      pz      :     0.023091  p :     0.059580
      px      :     0.014987
      py      :     0.021502
 36 H s       :     0.818344  s :     0.818344
      pz      :     0.031881  p :     0.058893
      px      :     0.013150
      py      :     0.013862
 37 H s       :     0.824385  s :     0.824385
      pz      :     0.027645  p :     0.053575
      px      :     0.014733
      py      :     0.011198
 38 H s       :     0.825178  s :     0.825178
      pz      :     0.021552  p :     0.064242
      px      :     0.015853
      py      :     0.026837
 39 H s       :     0.823419  s :     0.823419
      pz      :     0.019694  p :     0.056696
      px      :     0.018350
      py      :     0.018651
 40 H s       :     0.821979  s :     0.821979
      pz      :     0.029340  p :     0.060620
      px      :     0.017790
      py      :     0.013489
 41 H s       :     0.823053  s :     0.823053
      pz      :     0.016050  p :     0.062747
      px      :     0.013346
      py      :     0.033351
 42 H s       :     0.820391  s :     0.820391
      pz      :     0.032469  p :     0.061764
      px      :     0.015613
      py      :     0.013682
 43 H s       :     0.819830  s :     0.819830
      pz      :     0.031303  p :     0.061601
      px      :     0.013944
      py      :     0.016354
 44 H s       :     0.822024  s :     0.822024
      pz      :     0.019122  p :     0.064450
      px      :     0.031293
      py      :     0.014035
 45 C s       :     2.777067  s :     2.777067
      pz      :     1.000253  p :     3.026287
      px      :     1.002403
      py      :     1.023631
      dz2     :     0.099459  d :     0.388297
      dxz     :     0.096446
      dyz     :     0.055302
      dx2y2   :     0.061740
      dxy     :     0.075351
      f0      :     0.005904  f :     0.038820
      f+1     :     0.008339
      f-1     :     0.005752
      f+2     :     0.005085
      f-2     :     0.005990
      f+3     :     0.003883
      f-3     :     0.003867
 46 C s       :     2.773036  s :     2.773036
      pz      :     0.988146  p :     3.029667
      px      :     1.014720
      py      :     1.026802
      dz2     :     0.079604  d :     0.394137
      dxz     :     0.098493
      dyz     :     0.071094
      dx2y2   :     0.073291
      dxy     :     0.071655
      f0      :     0.007318  f :     0.040102
      f+1     :     0.006606
      f-1     :     0.004434
      f+2     :     0.005880
      f-2     :     0.004765
      f+3     :     0.004574
      f-3     :     0.006525
 47 C s       :     2.765716  s :     2.765716
      pz      :     0.994646  p :     3.025863
      px      :     1.005480
      py      :     1.025737
      dz2     :     0.087546  d :     0.416963
      dxz     :     0.098918
      dyz     :     0.075526
      dx2y2   :     0.075137
      dxy     :     0.079836
      f0      :     0.007871  f :     0.042288
      f+1     :     0.006858
      f-1     :     0.004957
      f+2     :     0.006089
      f-2     :     0.005323
      f+3     :     0.004839
      f-3     :     0.006351
 48 C s       :     2.766997  s :     2.766997
      pz      :     0.999123  p :     3.028865
      px      :     1.011416
      py      :     1.018326
      dz2     :     0.107393  d :     0.393945
      dxz     :     0.091502
      dyz     :     0.064302
      dx2y2   :     0.052779
      dxy     :     0.077968
      f0      :     0.007748  f :     0.040735
      f+1     :     0.008030
      f-1     :     0.006004
      f+2     :     0.006530
      f-2     :     0.005375
      f+3     :     0.003576
      f-3     :     0.003472
 49 C s       :     2.775054  s :     2.775054
      pz      :     0.998797  p :     3.028598
      px      :     1.011306
      py      :     1.018495
      dz2     :     0.053954  d :     0.398930
      dxz     :     0.097058
      dyz     :     0.110375
      dx2y2   :     0.085128
      dxy     :     0.052415
      f0      :     0.005847  f :     0.040163
      f+1     :     0.011509
      f-1     :     0.001688
      f+2     :     0.005966
      f-2     :     0.005387
      f+3     :     0.002888
      f-3     :     0.006878
 50 H s       :     0.819751  s :     0.819751
      pz      :     0.012636  p :     0.060200
      px      :     0.015150
      py      :     0.032414
 51 H s       :     0.819874  s :     0.819874
      pz      :     0.014346  p :     0.057430
      px      :     0.023603
      py      :     0.019481
 52 H s       :     0.817244  s :     0.817244
      pz      :     0.014688  p :     0.063169
      px      :     0.015950
      py      :     0.032531
 53 H s       :     0.823141  s :     0.823141
      pz      :     0.022049  p :     0.056602
      px      :     0.014990
      py      :     0.019562
 54 H s       :     0.826966  s :     0.826966
      pz      :     0.013871  p :     0.056851
      px      :     0.013679
      py      :     0.029301
 55 H s       :     0.824935  s :     0.824935
      pz      :     0.027443  p :     0.066498
      px      :     0.016992
      py      :     0.022063
 56 H s       :     0.820374  s :     0.820374
      pz      :     0.017195  p :     0.070948
      px      :     0.028109
      py      :     0.025644
 57 H s       :     0.810663  s :     0.810663
      pz      :     0.015009  p :     0.056574
      px      :     0.013280
      py      :     0.028285
 58 H s       :     0.818914  s :     0.818914
      pz      :     0.018241  p :     0.056247
      px      :     0.011164
      py      :     0.026843
 59 H s       :     0.822001  s :     0.822001
      pz      :     0.021217  p :     0.058213
      px      :     0.011744
      py      :     0.025252
 60 C s       :     2.767548  s :     2.767548
      pz      :     1.016665  p :     3.032933
      px      :     1.006683
      py      :     1.009585
      dz2     :     0.113759  d :     0.405033
      dxz     :     0.035819
      dyz     :     0.066817
      dx2y2   :     0.091657
      dxy     :     0.096981
      f0      :     0.005006  f :     0.041899
      f+1     :     0.002774
      f-1     :     0.004825
      f+2     :     0.007885
      f-2     :     0.007233
      f+3     :     0.006990
      f-3     :     0.007187
 61 C s       :     2.784822  s :     2.784822
      pz      :     1.014669  p :     3.031565
      px      :     1.004132
      py      :     1.012764
      dz2     :     0.044152  d :     0.394027
      dxz     :     0.086731
      dyz     :     0.089304
      dx2y2   :     0.095155
      dxy     :     0.078686
      f0      :     0.002646  f :     0.038875
      f+1     :     0.006396
      f-1     :     0.006440
      f+2     :     0.005342
      f-2     :     0.003203
      f+3     :     0.007890
      f-3     :     0.006958
 62 C s       :     2.795258  s :     2.795258
      pz      :     1.022263  p :     3.031667
      px      :     1.007537
      py      :     1.001867
      dz2     :     0.072839  d :     0.359717
      dxz     :     0.055686
      dyz     :     0.060937
      dx2y2   :     0.076328
      dxy     :     0.093927
      f0      :     0.004893  f :     0.035254
      f+1     :     0.003407
      f-1     :     0.002637
      f+2     :     0.004386
      f-2     :     0.005963
      f+3     :     0.006339
      f-3     :     0.007630
 63 C s       :     2.791312  s :     2.791312
      pz      :     1.028866  p :     3.028728
      px      :     1.003615
      py      :     0.996248
      dz2     :     0.051465  d :     0.371623
      dxz     :     0.077492
      dyz     :     0.062228
      dx2y2   :     0.094647
      dxy     :     0.085791
      f0      :     0.003735  f :     0.036141
      f+1     :     0.002650
      f-1     :     0.004805
      f+2     :     0.005669
      f-2     :     0.004719
      f+3     :     0.007251
      f-3     :     0.007310
 64 C s       :     2.764733  s :     2.764733
      pz      :     1.020124  p :     3.033331
      px      :     1.003721
      py      :     1.009486
      dz2     :     0.044383  d :     0.390255
      dxz     :     0.082306
      dyz     :     0.094453
      dx2y2   :     0.071659
      dxy     :     0.097454
      f0      :     0.002809  f :     0.040569
      f+1     :     0.008199
      f-1     :     0.005152
      f+2     :     0.003056
      f-2     :     0.005910
      f+3     :     0.009184
      f-3     :     0.006259
 65 H s       :     0.821645  s :     0.821645
      pz      :     0.034705  p :     0.060625
      px      :     0.013334
      py      :     0.012586
 66 H s       :     0.819821  s :     0.819821
      pz      :     0.014368  p :     0.059286
      px      :     0.028795
      py      :     0.016124
 67 H s       :     0.815153  s :     0.815153
      pz      :     0.024559  p :     0.056330
      px      :     0.020083
      py      :     0.011688
 68 H s       :     0.823393  s :     0.823393
      pz      :     0.021738  p :     0.056369
      px      :     0.011886
      py      :     0.022745
 69 H s       :     0.823248  s :     0.823248
      pz      :     0.030959  p :     0.053297
      px      :     0.010319
      py      :     0.012019
 70 H s       :     0.827717  s :     0.827717
      pz      :     0.019593  p :     0.066221
      px      :     0.021327
      py      :     0.025300
 71 H s       :     0.824447  s :     0.824447
      pz      :     0.029838  p :     0.057904
      px      :     0.014042
      py      :     0.014024
 72 H s       :     0.825301  s :     0.825301
      pz      :     0.020423  p :     0.060287
      px      :     0.027542
      py      :     0.012322
 73 H s       :     0.818954  s :     0.818954
      pz      :     0.024352  p :     0.061615
      px      :     0.017539
      py      :     0.019724
 74 H s       :     0.817740  s :     0.817740
      pz      :     0.028444  p :     0.070190
      px      :     0.019678
      py      :     0.022068
 75 C s       :     2.758627  s :     2.758627
      pz      :     1.001353  p :     3.030250
      px      :     1.009735
      py      :     1.019161
      dz2     :     0.103853  d :     0.396522
      dxz     :     0.090659
      dyz     :     0.060483
      dx2y2   :     0.094665
      dxy     :     0.046862
      f0      :     0.006306  f :     0.041991
      f+1     :     0.008535
      f-1     :     0.008354
      f+2     :     0.004510
      f-2     :     0.006136
      f+3     :     0.002278
      f-3     :     0.005871
 76 C s       :     2.742811  s :     2.742811
      pz      :     1.003682  p :     3.041374
      px      :     1.011183
      py      :     1.026510
      dz2     :     0.061487  d :     0.418260
      dxz     :     0.102995
      dyz     :     0.100786
      dx2y2   :     0.070712
      dxy     :     0.082280
      f0      :     0.006543  f :     0.044534
      f+1     :     0.009913
      f-1     :     0.003667
      f+2     :     0.005640
      f-2     :     0.006360
      f+3     :     0.009062
      f-3     :     0.003348
 77 C s       :     2.776364  s :     2.776364
      pz      :     0.998439  p :     3.026891
      px      :     1.008900
      py      :     1.019551
      dz2     :     0.107667  d :     0.390041
      dxz     :     0.080043
      dyz     :     0.062557
      dx2y2   :     0.103889
      dxy     :     0.035884
      f0      :     0.005539  f :     0.039939
      f+1     :     0.007724
      f-1     :     0.007755
      f+2     :     0.005224
      f-2     :     0.006557
      f+3     :     0.002004
      f-3     :     0.005136
 78 C s       :     2.784593  s :     2.784593
      pz      :     1.001216  p :     3.034468
      px      :     0.997076
      py      :     1.036175
      dz2     :     0.072716  d :     0.363097
      dxz     :     0.071094
      dyz     :     0.084566
      dx2y2   :     0.056537
      dxy     :     0.078184
      f0      :     0.007380  f :     0.035226
      f+1     :     0.005965
      f-1     :     0.003773
      f+2     :     0.006495
      f-2     :     0.003119
      f+3     :     0.004638
      f-3     :     0.003855
 79 C s       :     2.777367  s :     2.777367
      pz      :     1.007391  p :     3.024247
      px      :     0.991566
      py      :     1.025289
      dz2     :     0.082522  d :     0.388010
      dxz     :     0.091200
      dyz     :     0.077699
      dx2y2   :     0.055741
      dxy     :     0.080848
      f0      :     0.007709  f :     0.037904
      f+1     :     0.007680
      f-1     :     0.004631
      f+2     :     0.004117
      f-2     :     0.004740
      f+3     :     0.005467
      f-3     :     0.003560
 80 H s       :     0.821640  s :     0.821640
      pz      :     0.017233  p :     0.065701
      px      :     0.030039
      py      :     0.018429
 81 H s       :     0.820300  s :     0.820300
      pz      :     0.014745  p :     0.063075
      px      :     0.013552
      py      :     0.034778
 82 H s       :     0.817483  s :     0.817483
      pz      :     0.021858  p :     0.067234
      px      :     0.019788
      py      :     0.025588
 83 H s       :     0.817363  s :     0.817363
      pz      :     0.023536  p :     0.066787
      px      :     0.017747
      py      :     0.025504
 84 H s       :     0.821272  s :     0.821272
      pz      :     0.012641  p :     0.057183
      px      :     0.030930
      py      :     0.013612
 85 H s       :     0.822476  s :     0.822476
      pz      :     0.012579  p :     0.059017
      px      :     0.012529
      py      :     0.033909
 86 H s       :     0.829276  s :     0.829276
      pz      :     0.014106  p :     0.058170
      px      :     0.019372
      py      :     0.024692
 87 H s       :     0.826648  s :     0.826648
      pz      :     0.025159  p :     0.069300
      px      :     0.015878
      py      :     0.028263
 88 H s       :     0.826495  s :     0.826495
      pz      :     0.021666  p :     0.064315
      px      :     0.017880
      py      :     0.024769
 89 H s       :     0.818396  s :     0.818396
      pz      :     0.013951  p :     0.059494
      px      :     0.017048
      py      :     0.028495


                      *****************************
                      * 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      6.1626     6.0000    -0.1626     3.9098     3.9098     0.0000
  1 C      6.1537     6.0000    -0.1537     3.9108     3.9108     0.0000
  2 C      6.1418     6.0000    -0.1418     3.9167     3.9167    -0.0000
  3 C      6.2067     6.0000    -0.2067     3.8886     3.8886     0.0000
  4 C      6.1418     6.0000    -0.1418     3.9016     3.9016     0.0000
  5 H      0.9035     1.0000     0.0965     0.9747     0.9747    -0.0000
  6 H      0.9330     1.0000     0.0670     0.9772     0.9772     0.0000
  7 H      0.9179     1.0000     0.0821     0.9777     0.9777    -0.0000
  8 H      0.9248     1.0000     0.0752     0.9747     0.9747     0.0000
  9 H      0.9126     1.0000     0.0874     0.9744     0.9744     0.0000
 10 H      0.9204     1.0000     0.0796     0.9777     0.9777    -0.0000
 11 H      0.9335     1.0000     0.0665     0.9746     0.9746     0.0000
 12 H      0.9023     1.0000     0.0977     0.9683     0.9683    -0.0000
 13 H      0.9153     1.0000     0.0847     0.9744     0.9744     0.0000
 14 H      0.9302     1.0000     0.0698     0.9780     0.9780     0.0000
 15 C      6.1416     6.0000    -0.1416     3.8853     3.8853    -0.0000
 16 C      6.1736     6.0000    -0.1736     3.9192     3.9192    -0.0000
 17 C      6.1350     6.0000    -0.1350     3.9006     3.9006    -0.0000
 18 C      6.1050     6.0000    -0.1050     3.8720     3.8720     0.0000
 19 C      6.2006     6.0000    -0.2006     3.9364     3.9364     0.0000
 20 H      0.9273     1.0000     0.0727     0.9821     0.9821    -0.0000
 21 H      0.9349     1.0000     0.0651     0.9915     0.9915    -0.0000
 22 H      0.9038     1.0000     0.0962     0.9812     0.9812    -0.0000
 23 H      0.9209     1.0000     0.0791     0.9793     0.9793     0.0000
 24 H      0.9202     1.0000     0.0798     0.9827     0.9827    -0.0000
 25 H      0.9252     1.0000     0.0748     0.9770     0.9770     0.0000
 26 H      0.9507     1.0000     0.0493     0.9806     0.9806     0.0000
 27 H      0.9233     1.0000     0.0767     0.9794     0.9794    -0.0000
 28 H      0.9240     1.0000     0.0760     0.9736     0.9736     0.0000
 29 H      0.9030     1.0000     0.0970     0.9684     0.9684     0.0000
 30 C      6.1651     6.0000    -0.1651     3.8699     3.8699     0.0000
 31 C      6.1874     6.0000    -0.1874     3.8800     3.8800     0.0000
 32 C      6.1589     6.0000    -0.1589     3.9043     3.9043    -0.0000
 33 C      6.1526     6.0000    -0.1526     3.9247     3.9247     0.0000
 34 C      6.1418     6.0000    -0.1418     3.8738     3.8738     0.0000
 35 H      0.9128     1.0000     0.0872     0.9761     0.9761    -0.0000
 36 H      0.9518     1.0000     0.0482     0.9934     0.9934    -0.0000
 37 H      0.9329     1.0000     0.0671     0.9753     0.9753    -0.0000
 38 H      0.9060     1.0000     0.0940     0.9720     0.9720     0.0000
 39 H      0.9082     1.0000     0.0918     0.9735     0.9735    -0.0000
 40 H      0.9076     1.0000     0.0924     0.9754     0.9754     0.0000
 41 H      0.9142     1.0000     0.0858     0.9796     0.9796     0.0000
 42 H      0.9211     1.0000     0.0789     0.9779     0.9779     0.0000
 43 H      0.9149     1.0000     0.0851     0.9763     0.9763     0.0000
 44 H      0.9121     1.0000     0.0879     0.9790     0.9790     0.0000
 45 C      6.1605     6.0000    -0.1605     3.9292     3.9292     0.0000
 46 C      6.1645     6.0000    -0.1645     3.8895     3.8895    -0.0000
 47 C      6.2016     6.0000    -0.2016     3.8723     3.8723    -0.0000
 48 C      6.1077     6.0000    -0.1077     3.8955     3.8955    -0.0000
 49 C      6.1119     6.0000    -0.1119     3.8908     3.8908    -0.0000
 50 H      0.9163     1.0000     0.0837     0.9745     0.9745     0.0000
 51 H      0.9114     1.0000     0.0886     0.9782     0.9782     0.0000
 52 H      0.9143     1.0000     0.0857     0.9766     0.9766    -0.0000
 53 H      0.9174     1.0000     0.0826     0.9749     0.9749    -0.0000
 54 H      0.9318     1.0000     0.0682     0.9729     0.9729    -0.0000
 55 H      0.9164     1.0000     0.0836     0.9737     0.9737     0.0000
 56 H      0.9184     1.0000     0.0816     0.9859     0.9859    -0.0000
 57 H      0.9223     1.0000     0.0777     0.9776     0.9776    -0.0000
 58 H      0.9251     1.0000     0.0749     0.9771     0.9771    -0.0000
 59 H      0.9916     1.0000     0.0084     0.9954     0.9954     0.0000
 60 C      6.1576     6.0000    -0.1576     3.8891     3.8891    -0.0000
 61 C      6.1287     6.0000    -0.1287     3.8374     3.8374    -0.0000
 62 C      6.1813     6.0000    -0.1813     3.9000     3.9000    -0.0000
 63 C      6.1888     6.0000    -0.1888     3.9126     3.9126    -0.0000
 64 C      6.1082     6.0000    -0.1082     3.9105     3.9105    -0.0000
 65 H      0.9457     1.0000     0.0543     0.9977     0.9977    -0.0000
 66 H      0.9218     1.0000     0.0782     0.9800     0.9800    -0.0000
 67 H      0.9151     1.0000     0.0849     0.9772     0.9772     0.0000
 68 H      0.9757     1.0000     0.0243     0.9956     0.9956    -0.0000
 69 H      0.9150     1.0000     0.0850     0.9746     0.9746    -0.0000
 70 H      0.9020     1.0000     0.0980     0.9757     0.9757    -0.0000
 71 H      0.9170     1.0000     0.0830     0.9765     0.9765     0.0000
 72 H      0.9120     1.0000     0.0880     0.9745     0.9745     0.0000
 73 H      0.9165     1.0000     0.0835     0.9760     0.9760    -0.0000
 74 H      0.9250     1.0000     0.0750     0.9821     0.9821    -0.0000
 75 C      6.1166     6.0000    -0.1166     3.9162     3.9162    -0.0000
 76 C      6.1597     6.0000    -0.1597     3.8942     3.8942    -0.0000
 77 C      6.1877     6.0000    -0.1877     3.8926     3.8926     0.0000
 78 C      6.1531     6.0000    -0.1531     3.9016     3.9016     0.0000
 79 C      6.1600     6.0000    -0.1600     3.9104     3.9104     0.0000
 80 H      0.9192     1.0000     0.0808     0.9790     0.9790    -0.0000
 81 H      0.9273     1.0000     0.0727     0.9785     0.9785     0.0000
 82 H      0.9148     1.0000     0.0852     0.9729     0.9729    -0.0000
 83 H      0.9177     1.0000     0.0823     0.9771     0.9771     0.0000
 84 H      0.9465     1.0000     0.0535     0.9843     0.9843    -0.0000
 85 H      0.9193     1.0000     0.0807     0.9746     0.9746     0.0000
 86 H      0.9219     1.0000     0.0781     0.9768     0.9768     0.0000
 87 H      0.9193     1.0000     0.0807     0.9829     0.9829     0.0000
 88 H      0.9086     1.0000     0.0914     0.9780     0.9780     0.0000
 89 H      0.9301     1.0000     0.0699     0.9777     0.9777     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9715 B(  0-C ,  4-C ) :   0.9822 B(  0-C ,  5-H ) :   0.9825 
B(  0-C ,  6-H ) :   1.0009 B(  1-C ,  2-C ) :   0.9908 B(  1-C ,  7-H ) :   0.9916 
B(  1-C ,  8-H ) :   0.9849 B(  2-C ,  3-C ) :   0.9656 B(  2-C ,  9-H ) :   0.9929 
B(  2-C , 10-H ) :   0.9885 B(  3-C ,  4-C ) :   0.9745 B(  3-C , 11-H ) :   1.0044 
B(  3-C , 12-H ) :   0.9823 B(  4-C , 13-H ) :   0.9890 B(  4-C , 14-H ) :   0.9803 
B( 15-C , 16-C ) :   0.9682 B( 15-C , 19-C ) :   0.9786 B( 15-C , 20-H ) :   0.9956 
B( 15-C , 21-H ) :   0.9966 B( 16-C , 17-C ) :   0.9856 B( 16-C , 22-H ) :   0.9859 
B( 16-C , 23-H ) :   0.9974 B( 17-C , 18-C ) :   0.9489 B( 17-C , 24-H ) :   0.9957 
B( 17-C , 25-H ) :   1.0000 B( 18-C , 19-C ) :   0.9781 B( 18-C , 26-H ) :   0.9926 
B( 18-C , 27-H ) :   0.9992 B( 19-C , 28-H ) :   0.9939 B( 19-C , 29-H ) :   0.9924 
B( 30-C , 31-C ) :   0.9629 B( 30-C , 34-C ) :   0.9655 B( 30-C , 35-H ) :   0.9893 
B( 30-C , 36-H ) :   0.9962 B( 31-C , 32-C ) :   0.9613 B( 31-C , 37-H ) :   0.9949 
B( 31-C , 38-H ) :   1.0021 B( 32-C , 33-C ) :   0.9892 B( 32-C , 39-H ) :   0.9899 
B( 32-C , 40-H ) :   0.9913 B( 33-C , 34-C ) :   0.9675 B( 33-C , 41-H ) :   0.9945 
B( 33-C , 42-H ) :   0.9990 B( 34-C , 43-H ) :   0.9984 B( 34-C , 44-H ) :   0.9924 
B( 45-C , 46-C ) :   0.9809 B( 45-C , 49-C ) :   0.9749 B( 45-C , 50-H ) :   0.9945 
B( 45-C , 51-H ) :   0.9896 B( 46-C , 47-C ) :   0.9545 B( 46-C , 52-H ) :   1.0000 
B( 46-C , 53-H ) :   0.9915 B( 47-C , 48-C ) :   0.9607 B( 47-C , 54-H ) :   1.0018 
B( 47-C , 55-H ) :   0.9996 B( 48-C , 49-C ) :   0.9827 B( 48-C , 56-H ) :   0.9932 
B( 48-C , 57-H ) :   0.9938 B( 49-C , 58-H ) :   0.9878 B( 49-C , 59-H ) :   0.9905 
B( 60-C , 61-C ) :   0.9547 B( 60-C , 64-C ) :   0.9727 B( 60-C , 65-H ) :   0.9958 
B( 60-C , 66-H ) :   0.9981 B( 61-C , 62-C ) :   0.9624 B( 61-C , 67-H ) :   0.9951 
B( 61-C , 68-H ) :   0.9907 B( 62-C , 63-C ) :   0.9753 B( 62-C , 69-H ) :   0.9946 
B( 62-C , 70-H ) :   0.9921 B( 63-C , 64-C ) :   0.9870 B( 63-C , 71-H ) :   0.9968 
B( 63-C , 72-H ) :   0.9898 B( 64-C , 73-H ) :   0.9904 B( 64-C , 74-H ) :   0.9972 
B( 75-C , 76-C ) :   0.9771 B( 75-C , 79-C ) :   0.9843 B( 75-C , 80-H ) :   0.9934 
B( 75-C , 81-H ) :   0.9922 B( 76-C , 77-C ) :   0.9630 B( 76-C , 82-H ) :   1.0014 
B( 76-C , 83-H ) :   0.9972 B( 77-C , 78-C ) :   0.9866 B( 77-C , 84-H ) :   0.9873 
B( 77-C , 85-H ) :   0.9938 B( 78-C , 79-C ) :   0.9640 B( 78-C , 86-H ) :   0.9861 
B( 78-C , 87-H ) :   0.9972 B( 79-C , 88-H ) :   0.9888 B( 79-C , 89-H ) :   1.0022 


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

Total SCF time: 0 days 0 hours 4 min 40 sec 

Total time                  ....     280.116 sec
Sum of individual times     ....     276.085 sec  ( 98.6%)

Fock matrix formation       ....     261.629 sec  ( 93.4%)
  Split-RI-J                ....      22.087 sec  (  8.4% of F)
  Chain of spheres X        ....     238.603 sec  ( 91.2% of F)
Diagonalization             ....       2.062 sec  (  0.7%)
Density matrix formation    ....       0.314 sec  (  0.1%)
Population analysis         ....       0.608 sec  (  0.2%)
Initial guess               ....       2.183 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.689 sec  (  0.6%)
SOSCF solution              ....       2.050 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 304.0 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.139 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.108 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 (    1.820 sec)
  Aux angular momentum 1               ... done (    2.869 sec)
  Aux angular momentum 2               ... done (    3.015 sec)
  Aux angular momentum 3               ... done (    1.968 sec)
  Aux angular momentum 4               ... done (    0.821 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.809 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.793 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.118 sec

  Phase 2 completed in     7.710 sec
RI-Integral transformation completed in    19.529 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 =  1252.801 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068828764 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                  ...    24009
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4101.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6146e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4225e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.7408e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5476e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.8018e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   9.9105e-05 (   9.9 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   401470
Total number of batches                      ...     6317
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4461
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.170595
   1 C :   -0.161725
   2 C :   -0.149460
   3 C :   -0.213989
   4 C :   -0.149749
   5 H :    0.100339
   6 H :    0.070886
   7 H :    0.086033
   8 H :    0.079083
   9 H :    0.091302
  10 H :    0.083380
  11 H :    0.070473
  12 H :    0.101360
  13 H :    0.088992
  14 H :    0.073671
  15 C :   -0.149649
  16 C :   -0.180894
  17 C :   -0.143813
  18 C :   -0.112471
  19 C :   -0.208159
  20 H :    0.076732
  21 H :    0.068993
  22 H :    0.099940
  23 H :    0.083385
  24 H :    0.083089
  25 H :    0.079319
  26 H :    0.052506
  27 H :    0.081343
  28 H :    0.079918
  29 H :    0.100869
  30 C :   -0.173169
  31 C :   -0.195552
  32 C :   -0.167206
  33 C :   -0.160261
  34 C :   -0.149795
  35 H :    0.091530
  36 H :    0.051660
  37 H :    0.071271
  38 H :    0.098694
  39 H :    0.095666
  40 H :    0.096358
  41 H :    0.089709
  42 H :    0.082823
  43 H :    0.088936
  44 H :    0.092135
  45 C :   -0.167840
  46 C :   -0.171883
  47 C :   -0.209684
  48 C :   -0.115268
  49 C :   -0.118612
  50 H :    0.087432
  51 H :    0.092396
  52 H :    0.089407
  53 H :    0.086354
  54 H :    0.071964
  55 H :    0.087349
  56 H :    0.085509
  57 H :    0.081349
  58 H :    0.078824
  59 H :    0.011043
  60 C :   -0.165410
  61 C :   -0.136383
  62 C :   -0.188835
  63 C :   -0.196375
  64 C :   -0.116027
  65 H :    0.058198
  66 H :    0.082293
  67 H :    0.089335
  68 H :    0.027474
  69 H :    0.088790
  70 H :    0.101789
  71 H :    0.086796
  72 H :    0.091692
  73 H :    0.087436
  74 H :    0.078901
  75 C :   -0.125122
  76 C :   -0.167615
  77 C :   -0.194892
  78 C :   -0.160653
  79 C :   -0.167720
  80 H :    0.084974
  81 H :    0.076497
  82 H :    0.089261
  83 H :    0.086437
  84 H :    0.056716
  85 H :    0.084903
  86 H :    0.081444
  87 H :    0.084815
  88 H :    0.095247
  89 H :    0.073783
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241046
   1 C :   -0.248035
   2 C :   -0.242980
   3 C :   -0.264077
   4 C :   -0.251777
   5 H :    0.121160
   6 H :    0.123269
   7 H :    0.121758
   8 H :    0.126629
   9 H :    0.121546
  10 H :    0.129240
  11 H :    0.132067
  12 H :    0.126277
  13 H :    0.116132
  14 H :    0.129080
  15 C :   -0.235194
  16 C :   -0.248837
  17 C :   -0.235001
  18 C :   -0.234050
  19 C :   -0.256674
  20 H :    0.127039
  21 H :    0.120552
  22 H :    0.119737
  23 H :    0.122236
  24 H :    0.110893
  25 H :    0.126899
  26 H :    0.118629
  27 H :    0.117554
  28 H :    0.128450
  29 H :    0.122775
  30 C :   -0.254157
  31 C :   -0.249848
  32 C :   -0.224657
  33 C :   -0.236630
  34 C :   -0.237384
  35 H :    0.123054
  36 H :    0.124349
  37 H :    0.123750
  38 H :    0.112306
  39 H :    0.121707
  40 H :    0.119246
  41 H :    0.116006
  42 H :    0.119524
  43 H :    0.120213
  44 H :    0.115330
  45 C :   -0.233969
  46 C :   -0.240403
  47 C :   -0.254253
  48 C :   -0.233736
  49 C :   -0.246079
  50 H :    0.121751
  51 H :    0.124508
  52 H :    0.121245
  53 H :    0.122011
  54 H :    0.117786
  55 H :    0.110253
  56 H :    0.110461
  57 H :    0.134332
  58 H :    0.126585
  59 H :    0.121408
  60 C :   -0.250558
  61 C :   -0.252844
  62 C :   -0.225785
  63 C :   -0.231702
  64 C :   -0.231864
  65 H :    0.119457
  66 H :    0.122608
  67 H :    0.130320
  68 H :    0.121902
  69 H :    0.125263
  70 H :    0.107972
  71 H :    0.119442
  72 H :    0.116250
  73 H :    0.121142
  74 H :    0.113756
  75 C :   -0.230632
  76 C :   -0.249564
  77 C :   -0.237076
  78 C :   -0.221291
  79 C :   -0.231131
  80 H :    0.114381
  81 H :    0.118238
  82 H :    0.116817
  83 H :    0.117462
  84 H :    0.123184
  85 H :    0.120283
  86 H :    0.114322
  87 H :    0.105901
  88 H :    0.111047
  89 H :    0.123738

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778052  s :     2.778052
      pz      :     0.991983  p :     2.990991
      px      :     1.013543
      py      :     0.985465
      dz2     :     0.116675  d :     0.426762
      dxz     :     0.060318
      dyz     :     0.097643
      dx2y2   :     0.038069
      dxy     :     0.114057
      f0      :     0.007209  f :     0.045241
      f+1     :     0.007241
      f-1     :     0.008783
      f+2     :     0.007763
      f-2     :     0.006232
      f+3     :     0.002890
      f-3     :     0.005124
  1 C s       :     2.772599  s :     2.772599
      pz      :     0.985682  p :     2.992640
      px      :     1.001856
      py      :     1.005102
      dz2     :     0.069394  d :     0.435369
      dxz     :     0.103699
      dyz     :     0.108266
      dx2y2   :     0.080608
      dxy     :     0.073401
      f0      :     0.009386  f :     0.047427
      f+1     :     0.004759
      f-1     :     0.008036
      f+2     :     0.005824
      f-2     :     0.007116
      f+3     :     0.004998
      f-3     :     0.007308
  2 C s       :     2.761510  s :     2.761510
      pz      :     0.990821  p :     2.996438
      px      :     1.007180
      py      :     0.998437
      dz2     :     0.095410  d :     0.435606
      dxz     :     0.070601
      dyz     :     0.112490
      dx2y2   :     0.098977
      dxy     :     0.058127
      f0      :     0.008750  f :     0.049427
      f+1     :     0.009133
      f-1     :     0.007511
      f+2     :     0.004503
      f-2     :     0.007719
      f+3     :     0.006824
      f-3     :     0.004988
  3 C s       :     2.757572  s :     2.757572
      pz      :     0.992456  p :     2.994061
      px      :     1.009709
      py      :     0.991896
      dz2     :     0.102687  d :     0.461003
      dxz     :     0.100806
      dyz     :     0.102383
      dx2y2   :     0.093993
      dxy     :     0.061135
      f0      :     0.007277  f :     0.051442
      f+1     :     0.005798
      f-1     :     0.011957
      f+2     :     0.010400
      f-2     :     0.005539
      f+3     :     0.006103
      f-3     :     0.004367
  4 C s       :     2.757859  s :     2.757859
      pz      :     0.998254  p :     2.999172
      px      :     0.998260
      py      :     1.002658
      dz2     :     0.090749  d :     0.443765
      dxz     :     0.059615
      dyz     :     0.106264
      dx2y2   :     0.110105
      dxy     :     0.077032
      f0      :     0.005120  f :     0.050980
      f+1     :     0.006101
      f-1     :     0.010902
      f+2     :     0.005751
      f-2     :     0.008955
      f+3     :     0.006556
      f-3     :     0.007596
  5 H s       :     0.818269  s :     0.818269
      pz      :     0.011663  p :     0.060571
      px      :     0.023982
      py      :     0.024927
  6 H s       :     0.810285  s :     0.810285
      pz      :     0.015874  p :     0.066445
      px      :     0.031020
      py      :     0.019551
  7 H s       :     0.813291  s :     0.813291
      pz      :     0.022440  p :     0.064951
      px      :     0.022950
      py      :     0.019560
  8 H s       :     0.814771  s :     0.814771
      pz      :     0.016684  p :     0.058600
      px      :     0.029743
      py      :     0.012173
  9 H s       :     0.811627  s :     0.811627
      pz      :     0.014726  p :     0.066827
      px      :     0.037540
      py      :     0.014562
 10 H s       :     0.809723  s :     0.809723
      pz      :     0.019796  p :     0.061037
      px      :     0.016926
      py      :     0.024314
 11 H s       :     0.803922  s :     0.803922
      pz      :     0.018974  p :     0.064011
      px      :     0.029981
      py      :     0.015057
 12 H s       :     0.812924  s :     0.812924
      pz      :     0.013880  p :     0.060799
      px      :     0.016936
      py      :     0.029984
 13 H s       :     0.811474  s :     0.811474
      pz      :     0.031400  p :     0.072394
      px      :     0.021409
      py      :     0.019585
 14 H s       :     0.811207  s :     0.811207
      pz      :     0.012467  p :     0.059713
      px      :     0.033921
      py      :     0.013326
 15 C s       :     2.779435  s :     2.779435
      pz      :     0.986980  p :     2.985330
      px      :     0.993967
      py      :     1.004383
      dz2     :     0.093272  d :     0.424919
      dxz     :     0.088157
      dyz     :     0.090878
      dx2y2   :     0.053781
      dxy     :     0.098831
      f0      :     0.007201  f :     0.045510
      f+1     :     0.010758
      f-1     :     0.004903
      f+2     :     0.007601
      f-2     :     0.004821
      f+3     :     0.004750
      f-3     :     0.005476
 16 C s       :     2.752613  s :     2.752613
      pz      :     1.000276  p :     3.015235
      px      :     1.001067
      py      :     1.013892
      dz2     :     0.064669  d :     0.431477
      dxz     :     0.106107
      dyz     :     0.109442
      dx2y2   :     0.069167
      dxy     :     0.082092
      f0      :     0.009129  f :     0.049511
      f+1     :     0.009568
      f-1     :     0.003783
      f+2     :     0.005975
      f-2     :     0.008517
      f+3     :     0.008156
      f-3     :     0.004384
 17 C s       :     2.761997  s :     2.761997
      pz      :     0.990554  p :     3.001358
      px      :     1.003354
      py      :     1.007450
      dz2     :     0.123957  d :     0.424566
      dxz     :     0.089904
      dyz     :     0.067301
      dx2y2   :     0.053118
      dxy     :     0.090287
      f0      :     0.007259  f :     0.047079
      f+1     :     0.008020
      f-1     :     0.009667
      f+2     :     0.006543
      f-2     :     0.007067
      f+3     :     0.004117
      f-3     :     0.004406
 18 C s       :     2.758679  s :     2.758679
      pz      :     0.986803  p :     3.003342
      px      :     1.007652
      py      :     1.008887
      dz2     :     0.057507  d :     0.423782
      dxz     :     0.100636
      dyz     :     0.108347
      dx2y2   :     0.072963
      dxy     :     0.084329
      f0      :     0.008696  f :     0.048247
      f+1     :     0.007827
      f-1     :     0.005042
      f+2     :     0.006642
      f-2     :     0.007110
      f+3     :     0.007861
      f-3     :     0.005068
 19 C s       :     2.762373  s :     2.762373
      pz      :     0.988097  p :     2.996085
      px      :     1.002760
      py      :     1.005228
      dz2     :     0.095621  d :     0.449185
      dxz     :     0.122084
      dyz     :     0.065386
      dx2y2   :     0.107879
      dxy     :     0.058215
      f0      :     0.007192  f :     0.049031
      f+1     :     0.006923
      f-1     :     0.008812
      f+2     :     0.007120
      f-2     :     0.007255
      f+3     :     0.005951
      f-3     :     0.005778
 20 H s       :     0.816657  s :     0.816657
      pz      :     0.019816  p :     0.056304
      px      :     0.012884
      py      :     0.023604
 21 H s       :     0.814641  s :     0.814641
      pz      :     0.013540  p :     0.064807
      px      :     0.028536
      py      :     0.022731
 22 H s       :     0.811900  s :     0.811900
      pz      :     0.022285  p :     0.068363
      px      :     0.017528
      py      :     0.028549
 23 H s       :     0.806591  s :     0.806591
      pz      :     0.022877  p :     0.071173
      px      :     0.020300
      py      :     0.027996
 24 H s       :     0.820880  s :     0.820880
      pz      :     0.014529  p :     0.068226
      px      :     0.018149
      py      :     0.035549
 25 H s       :     0.803728  s :     0.803728
      pz      :     0.016478  p :     0.069373
      px      :     0.028090
      py      :     0.024805
 26 H s       :     0.810399  s :     0.810399
      pz      :     0.022614  p :     0.070972
      px      :     0.016427
      py      :     0.031932
 27 H s       :     0.812760  s :     0.812760
      pz      :     0.020011  p :     0.069685
      px      :     0.025877
      py      :     0.023798
 28 H s       :     0.810813  s :     0.810813
      pz      :     0.020829  p :     0.060737
      px      :     0.026186
      py      :     0.013722
 29 H s       :     0.812432  s :     0.812432
      pz      :     0.013995  p :     0.064794
      px      :     0.015039
      py      :     0.035760
 30 C s       :     2.768728  s :     2.768728
      pz      :     1.002642  p :     3.010590
      px      :     1.011050
      py      :     0.996898
      dz2     :     0.063206  d :     0.427512
      dxz     :     0.071360
      dyz     :     0.089487
      dx2y2   :     0.102652
      dxy     :     0.100807
      f0      :     0.006711  f :     0.047327
      f+1     :     0.003989
      f-1     :     0.004487
      f+2     :     0.007461
      f-2     :     0.005182
      f+3     :     0.008117
      f-3     :     0.011380
 31 C s       :     2.776101  s :     2.776101
      pz      :     1.008948  p :     3.007585
      px      :     1.006612
      py      :     0.992025
      dz2     :     0.054639  d :     0.420302
      dxz     :     0.093027
      dyz     :     0.076865
      dx2y2   :     0.101237
      dxy     :     0.094534
      f0      :     0.004651  f :     0.045860
      f+1     :     0.006524
      f-1     :     0.004233
      f+2     :     0.007073
      f-2     :     0.004851
      f+3     :     0.008292
      f-3     :     0.010235
 32 C s       :     2.789963  s :     2.789963
      pz      :     1.023956  p :     3.002851
      px      :     0.993989
      py      :     0.984906
      dz2     :     0.051265  d :     0.390514
      dxz     :     0.089050
      dyz     :     0.065615
      dx2y2   :     0.086197
      dxy     :     0.098388
      f0      :     0.003821  f :     0.041328
      f+1     :     0.005016
      f-1     :     0.005461
      f+2     :     0.004473
      f-2     :     0.005956
      f+3     :     0.009404
      f-3     :     0.007197
 33 C s       :     2.769760  s :     2.769760
      pz      :     1.018110  p :     3.005541
      px      :     0.989207
      py      :     0.998223
      dz2     :     0.100131  d :     0.416133
      dxz     :     0.080083
      dyz     :     0.039793
      dx2y2   :     0.115505
      dxy     :     0.080621
      f0      :     0.005356  f :     0.045196
      f+1     :     0.007123
      f-1     :     0.003401
      f+2     :     0.006628
      f-2     :     0.006786
      f+3     :     0.007535
      f-3     :     0.008367
 34 C s       :     2.763725  s :     2.763725
      pz      :     1.015983  p :     3.006213
      px      :     1.001238
      py      :     0.988992
      dz2     :     0.083418  d :     0.421531
      dxz     :     0.062401
      dyz     :     0.085087
      dx2y2   :     0.110009
      dxy     :     0.080616
      f0      :     0.005117  f :     0.045914
      f+1     :     0.003916
      f-1     :     0.007675
      f+2     :     0.007210
      f-2     :     0.005439
      f+3     :     0.008821
      f-3     :     0.007736
 35 H s       :     0.811599  s :     0.811599
      pz      :     0.025171  p :     0.065347
      px      :     0.016554
      py      :     0.023622
 36 H s       :     0.810831  s :     0.810831
      pz      :     0.034636  p :     0.064820
      px      :     0.014663
      py      :     0.015522
 37 H s       :     0.816776  s :     0.816776
      pz      :     0.030263  p :     0.059474
      px      :     0.016507
      py      :     0.012705
 38 H s       :     0.817590  s :     0.817590
      pz      :     0.023426  p :     0.070104
      px      :     0.017440
      py      :     0.029238
 39 H s       :     0.816023  s :     0.816023
      pz      :     0.021535  p :     0.062270
      px      :     0.020216
      py      :     0.020519
 40 H s       :     0.814572  s :     0.814572
      pz      :     0.031765  p :     0.066181
      px      :     0.019555
      py      :     0.014861
 41 H s       :     0.815696  s :     0.815696
      pz      :     0.017470  p :     0.068298
      px      :     0.014710
      py      :     0.036118
 42 H s       :     0.813045  s :     0.813045
      pz      :     0.035256  p :     0.067432
      px      :     0.017140
      py      :     0.015036
 43 H s       :     0.812413  s :     0.812413
      pz      :     0.033987  p :     0.067374
      px      :     0.015375
      py      :     0.018013
 44 H s       :     0.814620  s :     0.814620
      pz      :     0.020705  p :     0.070049
      px      :     0.033933
      py      :     0.015411
 45 C s       :     2.775346  s :     2.775346
      pz      :     0.990490  p :     3.000185
      px      :     0.993582
      py      :     1.016112
      dz2     :     0.104145  d :     0.413836
      dxz     :     0.101410
      dyz     :     0.060503
      dx2y2   :     0.067348
      dxy     :     0.080431
      f0      :     0.006830  f :     0.044601
      f+1     :     0.009192
      f-1     :     0.006549
      f+2     :     0.005932
      f-2     :     0.006735
      f+3     :     0.004708
      f-3     :     0.004654
 46 C s       :     2.771296  s :     2.771296
      pz      :     0.979254  p :     3.003592
      px      :     1.004990
      py      :     1.019348
      dz2     :     0.085151  d :     0.419619
      dxz     :     0.102643
      dyz     :     0.076365
      dx2y2   :     0.079031
      dxy     :     0.076428
      f0      :     0.008174  f :     0.045897
      f+1     :     0.007533
      f-1     :     0.005323
      f+2     :     0.006630
      f-2     :     0.005475
      f+3     :     0.005498
      f-3     :     0.007262
 47 C s       :     2.763914  s :     2.763914
      pz      :     0.985754  p :     3.000066
      px      :     0.995741
      py      :     1.018571
      dz2     :     0.092941  d :     0.442125
      dxz     :     0.103344
      dyz     :     0.080706
      dx2y2   :     0.080682
      dxy     :     0.084452
      f0      :     0.008689  f :     0.048148
      f+1     :     0.007878
      f-1     :     0.005835
      f+2     :     0.006848
      f-2     :     0.006055
      f+3     :     0.005790
      f-3     :     0.007053
 48 C s       :     2.765243  s :     2.765243
      pz      :     0.989178  p :     3.002447
      px      :     1.002452
      py      :     1.010817
      dz2     :     0.111805  d :     0.419491
      dxz     :     0.096845
      dyz     :     0.069377
      dx2y2   :     0.058355
      dxy     :     0.083109
      f0      :     0.008585  f :     0.046555
      f+1     :     0.009029
      f-1     :     0.006763
      f+2     :     0.007385
      f-2     :     0.006166
      f+3     :     0.004376
      f-3     :     0.004251
 49 C s       :     2.773344  s :     2.773344
      pz      :     0.989855  p :     3.002072
      px      :     1.001170
      py      :     1.011047
      dz2     :     0.059121  d :     0.424638
      dxz     :     0.102695
      dyz     :     0.115082
      dx2y2   :     0.090325
      dxy     :     0.057416
      f0      :     0.006579  f :     0.046025
      f+1     :     0.012284
      f-1     :     0.002452
      f+2     :     0.007333
      f-2     :     0.006171
      f+3     :     0.003668
      f-3     :     0.007538
 50 H s       :     0.812413  s :     0.812413
      pz      :     0.014018  p :     0.065836
      px      :     0.016711
      py      :     0.035107
 51 H s       :     0.812551  s :     0.812551
      pz      :     0.015905  p :     0.062941
      px      :     0.025823
      py      :     0.021213
 52 H s       :     0.809962  s :     0.809962
      pz      :     0.016181  p :     0.068793
      px      :     0.017441
      py      :     0.035172
 53 H s       :     0.815825  s :     0.815825
      pz      :     0.024199  p :     0.062163
      px      :     0.016621
      py      :     0.021343
 54 H s       :     0.819598  s :     0.819598
      pz      :     0.015409  p :     0.062616
      px      :     0.015285
      py      :     0.031922
 55 H s       :     0.817593  s :     0.817593
      pz      :     0.029846  p :     0.072154
      px      :     0.018586
      py      :     0.023722
 56 H s       :     0.813085  s :     0.813085
      pz      :     0.018582  p :     0.076454
      px      :     0.030364
      py      :     0.027508
 57 H s       :     0.803480  s :     0.803480
      pz      :     0.016458  p :     0.062189
      px      :     0.014834
      py      :     0.030897
 58 H s       :     0.811491  s :     0.811491
      pz      :     0.020167  p :     0.061923
      px      :     0.012563
      py      :     0.029193
 59 H s       :     0.814549  s :     0.814549
      pz      :     0.023380  p :     0.064043
      px      :     0.013201
      py      :     0.027461
 60 C s       :     2.765811  s :     2.765811
      pz      :     1.008536  p :     3.006210
      px      :     0.998110
      py      :     0.999565
      dz2     :     0.118302  d :     0.430764
      dxz     :     0.041828
      dyz     :     0.072187
      dx2y2   :     0.096642
      dxy     :     0.101805
      f0      :     0.006060  f :     0.047773
      f+1     :     0.003511
      f-1     :     0.005605
      f+2     :     0.008638
      f-2     :     0.007995
      f+3     :     0.007763
      f-3     :     0.008201
 61 C s       :     2.783124  s :     2.783124
      pz      :     1.006531  p :     3.004880
      px      :     0.995088
      py      :     1.003262
      dz2     :     0.049867  d :     0.420146
      dxz     :     0.091987
      dyz     :     0.094415
      dx2y2   :     0.100652
      dxy     :     0.083225
      f0      :     0.003418  f :     0.044694
      f+1     :     0.007142
      f-1     :     0.007183
      f+2     :     0.006531
      f-2     :     0.003968
      f+3     :     0.008662
      f-3     :     0.007789
 62 C s       :     2.793565  s :     2.793565
      pz      :     1.014725  p :     3.005466
      px      :     0.997857
      py      :     0.992884
      dz2     :     0.078226  d :     0.385885
      dxz     :     0.061167
      dyz     :     0.066120
      dx2y2   :     0.081652
      dxy     :     0.098719
      f0      :     0.005768  f :     0.040868
      f+1     :     0.004119
      f-1     :     0.003443
      f+2     :     0.005145
      f-2     :     0.006684
      f+3     :     0.007333
      f-3     :     0.008376
 63 C s       :     2.789577  s :     2.789577
      pz      :     1.021434  p :     3.002864
      px      :     0.995107
      py      :     0.986323
      dz2     :     0.057236  d :     0.397466
      dxz     :     0.082724
      dyz     :     0.067226
      dx2y2   :     0.099138
      dxy     :     0.091142
      f0      :     0.004507  f :     0.041795
      f+1     :     0.003451
      f-1     :     0.005587
      f+2     :     0.006387
      f-2     :     0.005523
      f+3     :     0.008215
      f-3     :     0.008127
 64 C s       :     2.762984  s :     2.762984
      pz      :     1.012090  p :     3.006809
      px      :     0.994180
      py      :     1.000539
      dz2     :     0.049853  d :     0.415724
      dxz     :     0.087350
      dyz     :     0.099494
      dx2y2   :     0.076208
      dxy     :     0.102819
      f0      :     0.003571  f :     0.046346
      f+1     :     0.008907
      f-1     :     0.005959
      f+2     :     0.003802
      f-2     :     0.007079
      f+3     :     0.009901
      f-3     :     0.007126
 65 H s       :     0.814157  s :     0.814157
      pz      :     0.037653  p :     0.066386
      px      :     0.014725
      py      :     0.014008
 66 H s       :     0.812387  s :     0.812387
      pz      :     0.015803  p :     0.065005
      px      :     0.031397
      py      :     0.017805
 67 H s       :     0.807571  s :     0.807571
      pz      :     0.026830  p :     0.062108
      px      :     0.022149
      py      :     0.013130
 68 H s       :     0.815801  s :     0.815801
      pz      :     0.023889  p :     0.062297
      px      :     0.013416
      py      :     0.024992
 69 H s       :     0.815847  s :     0.815847
      pz      :     0.033694  p :     0.058890
      px      :     0.011681
      py      :     0.013514
 70 H s       :     0.820271  s :     0.820271
      pz      :     0.021190  p :     0.071757
      px      :     0.023141
      py      :     0.027426
 71 H s       :     0.817032  s :     0.817032
      pz      :     0.032406  p :     0.063526
      px      :     0.015573
      py      :     0.015547
 72 H s       :     0.817894  s :     0.817894
      pz      :     0.022183  p :     0.065857
      px      :     0.029987
      py      :     0.013687
 73 H s       :     0.811686  s :     0.811686
      pz      :     0.026468  p :     0.067172
      px      :     0.019150
      py      :     0.021554
 74 H s       :     0.810452  s :     0.810452
      pz      :     0.030594  p :     0.075793
      px      :     0.021243
      py      :     0.023956
 75 C s       :     2.756900  s :     2.756900
      pz      :     0.991449  p :     3.004023
      px      :     1.001086
      py      :     1.011488
      dz2     :     0.108722  d :     0.421905
      dxz     :     0.095498
      dyz     :     0.065553
      dx2y2   :     0.099568
      dxy     :     0.052564
      f0      :     0.007312  f :     0.047804
      f+1     :     0.009334
      f-1     :     0.009141
      f+2     :     0.005287
      f-2     :     0.006894
      f+3     :     0.003031
      f-3     :     0.006806
 76 C s       :     2.741027  s :     2.741027
      pz      :     0.994773  p :     3.014445
      px      :     1.001472
      py      :     1.018199
      dz2     :     0.066333  d :     0.443605
      dxz     :     0.108297
      dyz     :     0.105846
      dx2y2   :     0.075671
      dxy     :     0.087458
      f0      :     0.007295  f :     0.050486
      f+1     :     0.010660
      f-1     :     0.004423
      f+2     :     0.006597
      f-2     :     0.007577
      f+3     :     0.009753
      f-3     :     0.004181
 77 C s       :     2.774691  s :     2.774691
      pz      :     0.988616  p :     3.000518
      px      :     1.000152
      py      :     1.011749
      dz2     :     0.112215  d :     0.416137
      dxz     :     0.085399
      dyz     :     0.067887
      dx2y2   :     0.108707
      dxy     :     0.041929
      f0      :     0.006426  f :     0.045729
      f+1     :     0.008596
      f-1     :     0.008585
      f+2     :     0.006007
      f-2     :     0.007321
      f+3     :     0.002766
      f-3     :     0.006029
 78 C s       :     2.782914  s :     2.782914
      pz      :     0.992044  p :     3.008204
      px      :     0.987814
      py      :     1.028346
      dz2     :     0.078297  d :     0.389297
      dxz     :     0.075938
      dyz     :     0.089746
      dx2y2   :     0.062248
      dxy     :     0.083068
      f0      :     0.008185  f :     0.040876
      f+1     :     0.006785
      f-1     :     0.004665
      f+2     :     0.007228
      f-2     :     0.003882
      f+3     :     0.005483
      f-3     :     0.004648
 79 C s       :     2.775614  s :     2.775614
      pz      :     0.998163  p :     2.998305
      px      :     0.982268
      py      :     1.017873
      dz2     :     0.088073  d :     0.413564
      dxz     :     0.095466
      dyz     :     0.082626
      dx2y2   :     0.061469
      dxy     :     0.085930
      f0      :     0.008644  f :     0.043647
      f+1     :     0.008519
      f-1     :     0.005477
      f+2     :     0.004816
      f-2     :     0.005484
      f+3     :     0.006377
      f-3     :     0.004330
 80 H s       :     0.814358  s :     0.814358
      pz      :     0.018756  p :     0.071262
      px      :     0.032557
      py      :     0.019949
 81 H s       :     0.813055  s :     0.813055
      pz      :     0.016105  p :     0.068708
      px      :     0.014928
      py      :     0.037675
 82 H s       :     0.810194  s :     0.810194
      pz      :     0.023783  p :     0.072989
      px      :     0.021513
      py      :     0.027693
 83 H s       :     0.810066  s :     0.810066
      pz      :     0.025597  p :     0.072472
      px      :     0.019302
      py      :     0.027574
 84 H s       :     0.813770  s :     0.813770
      pz      :     0.014190  p :     0.063046
      px      :     0.033710
      py      :     0.015146
 85 H s       :     0.814971  s :     0.814971
      pz      :     0.013980  p :     0.064746
      px      :     0.013921
      py      :     0.036846
 86 H s       :     0.821858  s :     0.821858
      pz      :     0.015642  p :     0.063820
      px      :     0.021315
      py      :     0.026863
 87 H s       :     0.819166  s :     0.819166
      pz      :     0.027259  p :     0.074932
      px      :     0.017281
      py      :     0.030393
 88 H s       :     0.819115  s :     0.819115
      pz      :     0.023570  p :     0.069838
      px      :     0.019542
      py      :     0.026726
 89 H s       :     0.810984  s :     0.810984
      pz      :     0.015413  p :     0.065278
      px      :     0.018811
      py      :     0.031054


                      *****************************
                      * 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      6.1706     6.0000    -0.1706     4.0194     3.6962     0.3232
  1 C      6.1617     6.0000    -0.1617     4.0182     3.6994     0.3188
  2 C      6.1495     6.0000    -0.1495     4.0215     3.7093     0.3123
  3 C      6.2140     6.0000    -0.2140     4.0003     3.6794     0.3208
  4 C      6.1497     6.0000    -0.1497     4.0088     3.6949     0.3139
  5 H      0.8997     1.0000     0.1003     0.9837     0.9316     0.0521
  6 H      0.9291     1.0000     0.0709     0.9873     0.9342     0.0531
  7 H      0.9140     1.0000     0.0860     0.9870     0.9356     0.0514
  8 H      0.9209     1.0000     0.0791     0.9844     0.9307     0.0537
  9 H      0.9087     1.0000     0.0913     0.9835     0.9339     0.0495
 10 H      0.9166     1.0000     0.0834     0.9871     0.9346     0.0525
 11 H      0.9295     1.0000     0.0705     0.9846     0.9302     0.0545
 12 H      0.8986     1.0000     0.1014     0.9776     0.9244     0.0532
 13 H      0.9110     1.0000     0.0890     0.9832     0.9353     0.0478
 14 H      0.9263     1.0000     0.0737     0.9880     0.9348     0.0532
 15 C      6.1496     6.0000    -0.1496     3.9950     3.6674     0.3275
 16 C      6.1809     6.0000    -0.1809     4.0282     3.7118     0.3164
 17 C      6.1438     6.0000    -0.1438     4.0118     3.6872     0.3245
 18 C      6.1125     6.0000    -0.1125     3.9779     3.6603     0.3176
 19 C      6.2082     6.0000    -0.2082     4.0463     3.7252     0.3211
 20 H      0.9233     1.0000     0.0767     0.9918     0.9358     0.0560
 21 H      0.9310     1.0000     0.0690     1.0013     0.9475     0.0537
 22 H      0.9001     1.0000     0.0999     0.9902     0.9397     0.0505
 23 H      0.9166     1.0000     0.0834     0.9886     0.9393     0.0493
 24 H      0.9169     1.0000     0.0831     0.9935     0.9400     0.0535
 25 H      0.9207     1.0000     0.0793     0.9863     0.9352     0.0511
 26 H      0.9475     1.0000     0.0525     0.9926     0.9386     0.0540
 27 H      0.9187     1.0000     0.0813     0.9883     0.9393     0.0490
 28 H      0.9201     1.0000     0.0799     0.9833     0.9287     0.0546
 29 H      0.8991     1.0000     0.1009     0.9774     0.9262     0.0512
 30 C      6.1732     6.0000    -0.1732     3.9830     3.6553     0.3277
 31 C      6.1956     6.0000    -0.1956     3.9943     3.6630     0.3313
 32 C      6.1672     6.0000    -0.1672     4.0152     3.6882     0.3270
 33 C      6.1603     6.0000    -0.1603     4.0317     3.7145     0.3171
 34 C      6.1498     6.0000    -0.1498     3.9845     3.6660     0.3185
 35 H      0.9085     1.0000     0.0915     0.9850     0.9337     0.0513
 36 H      0.9483     1.0000     0.0517     1.0048     0.9481     0.0567
 37 H      0.9287     1.0000     0.0713     0.9851     0.9290     0.0561
 38 H      0.9013     1.0000     0.0987     0.9801     0.9306     0.0495
 39 H      0.9043     1.0000     0.0957     0.9826     0.9302     0.0524
 40 H      0.9036     1.0000     0.0964     0.9844     0.9335     0.0509
 41 H      0.9103     1.0000     0.0897     0.9887     0.9388     0.0499
 42 H      0.9172     1.0000     0.0828     0.9875     0.9367     0.0508
 43 H      0.9111     1.0000     0.0889     0.9858     0.9345     0.0513
 44 H      0.9079     1.0000     0.0921     0.9880     0.9389     0.0491
 45 C      6.1678     6.0000    -0.1678     4.0362     3.7176     0.3186
 46 C      6.1719     6.0000    -0.1719     3.9979     3.6797     0.3182
 47 C      6.2097     6.0000    -0.2097     3.9847     3.6622     0.3225
 48 C      6.1153     6.0000    -0.1153     4.0012     3.6866     0.3146
 49 C      6.1186     6.0000    -0.1186     3.9950     3.6765     0.3185
 50 H      0.9126     1.0000     0.0874     0.9840     0.9326     0.0514
 51 H      0.9076     1.0000     0.0924     0.9873     0.9354     0.0518
 52 H      0.9106     1.0000     0.0894     0.9859     0.9351     0.0508
 53 H      0.9136     1.0000     0.0864     0.9843     0.9318     0.0525
 54 H      0.9280     1.0000     0.0720     0.9830     0.9291     0.0539
 55 H      0.9127     1.0000     0.0873     0.9831     0.9331     0.0501
 56 H      0.9145     1.0000     0.0855     0.9950     0.9471     0.0478
 57 H      0.9187     1.0000     0.0813     0.9875     0.9337     0.0538
 58 H      0.9212     1.0000     0.0788     0.9870     0.9334     0.0536
 59 H      0.9890     1.0000     0.0110     1.0098     0.9493     0.0606
 60 C      6.1654     6.0000    -0.1654     3.9993     3.6780     0.3213
 61 C      6.1364     6.0000    -0.1364     3.9500     3.6201     0.3298
 62 C      6.1888     6.0000    -0.1888     4.0113     3.6828     0.3285
 63 C      6.1964     6.0000    -0.1964     4.0233     3.6966     0.3267
 64 C      6.1160     6.0000    -0.1160     4.0151     3.7027     0.3124
 65 H      0.9418     1.0000     0.0582     1.0079     0.9548     0.0531
 66 H      0.9177     1.0000     0.0823     0.9894     0.9373     0.0520
 67 H      0.9107     1.0000     0.0893     0.9861     0.9332     0.0529
 68 H      0.9725     1.0000     0.0275     1.0091     0.9489     0.0603
 69 H      0.9112     1.0000     0.0888     0.9839     0.9296     0.0543
 70 H      0.8982     1.0000     0.1018     0.9845     0.9354     0.0491
 71 H      0.9132     1.0000     0.0868     0.9859     0.9332     0.0528
 72 H      0.9083     1.0000     0.0917     0.9839     0.9323     0.0516
 73 H      0.9126     1.0000     0.0874     0.9854     0.9355     0.0499
 74 H      0.9211     1.0000     0.0789     0.9915     0.9429     0.0487
 75 C      6.1251     6.0000    -0.1251     4.0219     3.7103     0.3116
 76 C      6.1676     6.0000    -0.1676     4.0035     3.6931     0.3104
 77 C      6.1949     6.0000    -0.1949     4.0037     3.6760     0.3277
 78 C      6.1607     6.0000    -0.1607     4.0114     3.6858     0.3256
 79 C      6.1677     6.0000    -0.1677     4.0193     3.6978     0.3215
 80 H      0.9150     1.0000     0.0850     0.9881     0.9398     0.0483
 81 H      0.9235     1.0000     0.0765     0.9883     0.9380     0.0503
 82 H      0.9107     1.0000     0.0893     0.9819     0.9331     0.0489
 83 H      0.9136     1.0000     0.0864     0.9865     0.9379     0.0485
 84 H      0.9433     1.0000     0.0567     0.9962     0.9387     0.0575
 85 H      0.9151     1.0000     0.0849     0.9839     0.9320     0.0519
 86 H      0.9186     1.0000     0.0814     0.9874     0.9335     0.0539
 87 H      0.9152     1.0000     0.0848     0.9920     0.9433     0.0487
 88 H      0.9048     1.0000     0.0952     0.9872     0.9375     0.0497
 89 H      0.9262     1.0000     0.0738     0.9877     0.9348     0.0529

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9085 B(  0-C ,  4-C ) :   0.9183 B(  0-C ,  5-H ) :   0.9411 
B(  0-C ,  6-H ) :   0.9589 B(  1-C ,  2-C ) :   0.9292 B(  1-C ,  7-H ) :   0.9509 
B(  1-C ,  8-H ) :   0.9425 B(  2-C ,  3-C ) :   0.9047 B(  2-C ,  9-H ) :   0.9537 
B(  2-C , 10-H ) :   0.9468 B(  3-C ,  4-C ) :   0.9150 B(  3-C , 11-H ) :   0.9608 
B(  3-C , 12-H ) :   0.9401 B(  4-C , 13-H ) :   0.9511 B(  4-C , 14-H ) :   0.9387 
B( 15-C , 16-C ) :   0.9041 B( 15-C , 19-C ) :   0.9156 B( 15-C , 20-H ) :   0.9505 
B( 15-C , 21-H ) :   0.9540 B( 16-C , 17-C ) :   0.9246 B( 16-C , 22-H ) :   0.9458 
B( 16-C , 23-H ) :   0.9585 B( 17-C , 18-C ) :   0.8820 B( 17-C , 24-H ) :   0.9543 
B( 17-C , 25-H ) :   0.9591 B( 18-C , 19-C ) :   0.9178 B( 18-C , 26-H ) :   0.9510 
B( 18-C , 27-H ) :   0.9600 B( 19-C , 28-H ) :   0.9503 B( 19-C , 29-H ) :   0.9516 
B( 30-C , 31-C ) :   0.8999 B( 30-C , 34-C ) :   0.9023 B( 30-C , 35-H ) :   0.9479 
B( 30-C , 36-H ) :   0.9522 B( 31-C , 32-C ) :   0.8964 B( 31-C , 37-H ) :   0.9496 
B( 31-C , 38-H ) :   0.9613 B( 32-C , 33-C ) :   0.9242 B( 32-C , 39-H ) :   0.9479 
B( 32-C , 40-H ) :   0.9506 B( 33-C , 34-C ) :   0.9054 B( 33-C , 41-H ) :   0.9551 
B( 33-C , 42-H ) :   0.9590 B( 34-C , 43-H ) :   0.9576 B( 34-C , 44-H ) :   0.9537 
B( 45-C , 46-C ) :   0.9175 B( 45-C , 49-C ) :   0.9131 B( 45-C , 50-H ) :   0.9537 
B( 45-C , 51-H ) :   0.9483 B( 46-C , 47-C ) :   0.8932 B( 46-C , 52-H ) :   0.9596 
B( 46-C , 53-H ) :   0.9498 B( 47-C , 48-C ) :   0.8968 B( 47-C , 54-H ) :   0.9590 
B( 47-C , 55-H ) :   0.9600 B( 48-C , 49-C ) :   0.9209 B( 48-C , 56-H ) :   0.9559 
B( 48-C , 57-H ) :   0.9511 B( 49-C , 58-H ) :   0.9452 B( 49-C , 59-H ) :   0.9458 
B( 60-C , 61-C ) :   0.8933 B( 60-C , 64-C ) :   0.9094 B( 60-C , 65-H ) :   0.9543 
B( 60-C , 66-H ) :   0.9566 B( 61-C , 62-C ) :   0.8973 B( 61-C , 67-H ) :   0.9519 
B( 61-C , 68-H ) :   0.9453 B( 62-C , 63-C ) :   0.9093 B( 62-C , 69-H ) :   0.9508 
B( 62-C , 70-H ) :   0.9530 B( 63-C , 64-C ) :   0.9230 B( 63-C , 71-H ) :   0.9546 
B( 63-C , 72-H ) :   0.9489 B( 64-C , 73-H ) :   0.9512 B( 64-C , 74-H ) :   0.9590 
B( 75-C , 76-C ) :   0.9158 B( 75-C , 79-C ) :   0.9203 B( 75-C , 80-H ) :   0.9555 
B( 75-C , 81-H ) :   0.9531 B( 76-C , 77-C ) :   0.9026 B( 76-C , 82-H ) :   0.9622 
B( 76-C , 83-H ) :   0.9592 B( 77-C , 78-C ) :   0.9194 B( 77-C , 84-H ) :   0.9428 
B( 77-C , 85-H ) :   0.9522 B( 78-C , 79-C ) :   0.8993 B( 78-C , 86-H ) :   0.9441 
B( 78-C , 87-H ) :   0.9589 B( 79-C , 88-H ) :   0.9499 B( 79-C , 89-H ) :   0.9603 



                *******************************************
                * 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 :   -0.220059
   1 C :   -0.211230
   2 C :   -0.199538
   3 C :   -0.258602
   4 C :   -0.203254
   5 H :    0.122884
   6 H :    0.097765
   7 H :    0.110610
   8 H :    0.102817
   9 H :    0.113869
  10 H :    0.107741
  11 H :    0.100156
  12 H :    0.125670
  13 H :    0.112703
  14 H :    0.098392
  15 C :   -0.204751
  16 C :   -0.221453
  17 C :   -0.202256
  18 C :   -0.175495
  19 C :   -0.247895
  20 H :    0.103450
  21 H :    0.099355
  22 H :    0.121695
  23 H :    0.109072
  24 H :    0.106380
  25 H :    0.104497
  26 H :    0.084473
  27 H :    0.106769
  28 H :    0.107400
  29 H :    0.122913
  30 C :   -0.236161
  31 C :   -0.237855
  32 C :   -0.217198
  33 C :   -0.209943
  34 C :   -0.206383
  35 H :    0.118756
  36 H :    0.085541
  37 H :    0.098080
  38 H :    0.127063
  39 H :    0.118151
  40 H :    0.117541
  41 H :    0.114591
  42 H :    0.107251
  43 H :    0.115117
  44 H :    0.116229
  45 C :   -0.217211
  46 C :   -0.218631
  47 C :   -0.258443
  48 C :   -0.166024
  49 C :   -0.175968
  50 H :    0.111799
  51 H :    0.115744
  52 H :    0.113227
  53 H :    0.110795
  54 H :    0.099384
  55 H :    0.115011
  56 H :    0.109751
  57 H :    0.104630
  58 H :    0.102730
  59 H :    0.040961
  60 C :   -0.223916
  61 C :   -0.188796
  62 C :   -0.230586
  63 C :   -0.241283
  64 C :   -0.174233
  65 H :    0.091679
  66 H :    0.109585
  67 H :    0.114242
  68 H :    0.053347
  69 H :    0.112050
  70 H :    0.124222
  71 H :    0.111953
  72 H :    0.115453
  73 H :    0.110591
  74 H :    0.105206
  75 C :   -0.180326
  76 C :   -0.221191
  77 C :   -0.242949
  78 C :   -0.217622
  79 C :   -0.214791
  80 H :    0.108453
  81 H :    0.102499
  82 H :    0.117598
  83 H :    0.111874
  84 H :    0.086382
  85 H :    0.109779
  86 H :    0.108417
  87 H :    0.111588
  88 H :    0.118266
  89 H :    0.099901
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260521
   1 C :   -0.267862
   2 C :   -0.263100
   3 C :   -0.284510
   4 C :   -0.271460
   5 H :    0.131644
   6 H :    0.133259
   7 H :    0.131628
   8 H :    0.137365
   9 H :    0.130143
  10 H :    0.139917
  11 H :    0.142896
  12 H :    0.136783
  13 H :    0.123741
  14 H :    0.139478
  15 C :   -0.255025
  16 C :   -0.267899
  17 C :   -0.253972
  18 C :   -0.252987
  19 C :   -0.276546
  20 H :    0.139072
  21 H :    0.130147
  22 H :    0.128332
  23 H :    0.130976
  24 H :    0.119601
  25 H :    0.136733
  26 H :    0.126659
  27 H :    0.126334
  28 H :    0.140607
  29 H :    0.132417
  30 C :   -0.273787
  31 C :   -0.269474
  32 C :   -0.243809
  33 C :   -0.255427
  34 C :   -0.256096
  35 H :    0.132442
  36 H :    0.133911
  37 H :    0.134724
  38 H :    0.120764
  39 H :    0.131875
  40 H :    0.129009
  41 H :    0.125477
  42 H :    0.129110
  43 H :    0.129292
  44 H :    0.124672
  45 C :   -0.253784
  46 C :   -0.259746
  47 C :   -0.273593
  48 C :   -0.252495
  49 C :   -0.265662
  50 H :    0.131104
  51 H :    0.134710
  52 H :    0.130421
  53 H :    0.132570
  54 H :    0.128783
  55 H :    0.119231
  56 H :    0.118316
  57 H :    0.144944
  58 H :    0.136597
  59 H :    0.130586
  60 C :   -0.269885
  61 C :   -0.272881
  62 C :   -0.245201
  63 C :   -0.250523
  64 C :   -0.250199
  65 H :    0.128950
  66 H :    0.132775
  67 H :    0.140408
  68 H :    0.131580
  69 H :    0.136432
  70 H :    0.116380
  71 H :    0.129998
  72 H :    0.126140
  73 H :    0.130199
  74 H :    0.122417
  75 C :   -0.249014
  76 C :   -0.268230
  77 C :   -0.256311
  78 C :   -0.240224
  79 C :   -0.249420
  80 H :    0.123251
  81 H :    0.127444
  82 H :    0.125572
  83 H :    0.126477
  84 H :    0.132835
  85 H :    0.129680
  86 H :    0.124031
  87 H :    0.114396
  88 H :    0.120299
  89 H :    0.134105

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784030  s :     2.784030
      pz      :     0.993032  p :     3.013858
      px      :     1.028958
      py      :     0.991868
      dz2     :     0.114157  d :     0.417634
      dxz     :     0.061722
      dyz     :     0.095314
      dx2y2   :     0.037241
      dxy     :     0.109200
      f0      :     0.007228  f :     0.044998
      f+1     :     0.007189
      f-1     :     0.008661
      f+2     :     0.007860
      f-2     :     0.006284
      f+3     :     0.002849
      f-3     :     0.004929
  1 C s       :     2.778209  s :     2.778209
      pz      :     0.992045  p :     3.017126
      px      :     1.014783
      py      :     1.010298
      dz2     :     0.068116  d :     0.425344
      dxz     :     0.100796
      dyz     :     0.106067
      dx2y2   :     0.079314
      dxy     :     0.071051
      f0      :     0.009449  f :     0.047182
      f+1     :     0.004779
      f-1     :     0.007952
      f+2     :     0.005740
      f-2     :     0.007027
      f+3     :     0.004895
      f-3     :     0.007341
  2 C s       :     2.766981  s :     2.766981
      pz      :     0.997054  p :     3.021157
      px      :     1.018653
      py      :     1.005450
      dz2     :     0.092139  d :     0.425741
      dxz     :     0.070495
      dyz     :     0.110764
      dx2y2   :     0.096293
      dxy     :     0.056050
      f0      :     0.008713  f :     0.049221
      f+1     :     0.009098
      f-1     :     0.007599
      f+2     :     0.004460
      f-2     :     0.007639
      f+3     :     0.006610
      f-3     :     0.005102
  3 C s       :     2.763014  s :     2.763014
      pz      :     0.994758  p :     3.018348
      px      :     1.023694
      py      :     0.999896
      dz2     :     0.100608  d :     0.451984
      dxz     :     0.098761
      dyz     :     0.102462
      dx2y2   :     0.091446
      dxy     :     0.058707
      f0      :     0.007133  f :     0.051164
      f+1     :     0.005854
      f-1     :     0.012010
      f+2     :     0.010280
      f-2     :     0.005545
      f+3     :     0.005918
      f-3     :     0.004425
  4 C s       :     2.763446  s :     2.763446
      pz      :     1.005631  p :     3.023728
      px      :     1.010923
      py      :     1.007174
      dz2     :     0.089181  d :     0.433535
      dxz     :     0.058261
      dyz     :     0.102419
      dx2y2   :     0.107193
      dxy     :     0.076480
      f0      :     0.005078  f :     0.050751
      f+1     :     0.005947
      f-1     :     0.010928
      f+2     :     0.005741
      f-2     :     0.009007
      f+3     :     0.006452
      f-3     :     0.007597
  5 H s       :     0.806621  s :     0.806621
      pz      :     0.012286  p :     0.061734
      px      :     0.024290
      py      :     0.025159
  6 H s       :     0.798953  s :     0.798953
      pz      :     0.016454  p :     0.067788
      px      :     0.031284
      py      :     0.020051
  7 H s       :     0.802127  s :     0.802127
      pz      :     0.022911  p :     0.066245
      px      :     0.023231
      py      :     0.020102
  8 H s       :     0.802875  s :     0.802875
      pz      :     0.017123  p :     0.059760
      px      :     0.029858
      py      :     0.012779
  9 H s       :     0.801793  s :     0.801793
      pz      :     0.015431  p :     0.068063
      px      :     0.037392
      py      :     0.015240
 10 H s       :     0.797750  s :     0.797750
      pz      :     0.020283  p :     0.062333
      px      :     0.017365
      py      :     0.024685
 11 H s       :     0.791596  s :     0.791596
      pz      :     0.019495  p :     0.065508
      px      :     0.030325
      py      :     0.015688
 12 H s       :     0.801203  s :     0.801203
      pz      :     0.014420  p :     0.062014
      px      :     0.017457
      py      :     0.030137
 13 H s       :     0.802477  s :     0.802477
      pz      :     0.031704  p :     0.073782
      px      :     0.021854
      py      :     0.020224
 14 H s       :     0.799565  s :     0.799565
      pz      :     0.013078  p :     0.060957
      px      :     0.033983
      py      :     0.013896
 15 C s       :     2.785855  s :     2.785855
      pz      :     0.991482  p :     3.008676
      px      :     0.999674
      py      :     1.017520
      dz2     :     0.091743  d :     0.415249
      dxz     :     0.087624
      dyz     :     0.087493
      dx2y2   :     0.053416
      dxy     :     0.094973
      f0      :     0.007212  f :     0.045246
      f+1     :     0.010785
      f-1     :     0.004838
      f+2     :     0.007539
      f-2     :     0.004749
      f+3     :     0.004784
      f-3     :     0.005339
 16 C s       :     2.758391  s :     2.758391
      pz      :     1.006616  p :     3.038981
      px      :     1.006289
      py      :     1.026076
      dz2     :     0.064819  d :     0.421292
      dxz     :     0.102543
      dyz     :     0.105728
      dx2y2   :     0.068088
      dxy     :     0.080115
      f0      :     0.009045  f :     0.049235
      f+1     :     0.009666
      f-1     :     0.003777
      f+2     :     0.005898
      f-2     :     0.008350
      f+3     :     0.008156
      f-3     :     0.004343
 17 C s       :     2.768237  s :     2.768237
      pz      :     0.991115  p :     3.023418
      px      :     1.012923
      py      :     1.019380
      dz2     :     0.121116  d :     0.415540
      dxz     :     0.087874
      dyz     :     0.068565
      dx2y2   :     0.051706
      dxy     :     0.086279
      f0      :     0.007366  f :     0.046777
      f+1     :     0.007838
      f-1     :     0.009550
      f+2     :     0.006604
      f-2     :     0.007153
      f+3     :     0.004024
      f-3     :     0.004243
 18 C s       :     2.765001  s :     2.765001
      pz      :     0.993256  p :     3.026248
      px      :     1.014976
      py      :     1.018015
      dz2     :     0.056998  d :     0.413777
      dxz     :     0.098338
      dyz     :     0.104540
      dx2y2   :     0.073920
      dxy     :     0.079980
      f0      :     0.008708  f :     0.047961
      f+1     :     0.007841
      f-1     :     0.005046
      f+2     :     0.006595
      f-2     :     0.006923
      f+3     :     0.007883
      f-3     :     0.004965
 19 C s       :     2.767881  s :     2.767881
      pz      :     0.993231  p :     3.020312
      px      :     1.011392
      py      :     1.015689
      dz2     :     0.094097  d :     0.439642
      dxz     :     0.118191
      dyz     :     0.065425
      dx2y2   :     0.105508
      dxy     :     0.056422
      f0      :     0.007150  f :     0.048711
      f+1     :     0.006907
      f-1     :     0.008827
      f+2     :     0.007038
      f-2     :     0.007172
      f+3     :     0.005982
      f-3     :     0.005634
 20 H s       :     0.803316  s :     0.803316
      pz      :     0.020202  p :     0.057612
      px      :     0.013468
      py      :     0.023942
 21 H s       :     0.803858  s :     0.803858
      pz      :     0.014189  p :     0.065995
      px      :     0.028669
      py      :     0.023137
 22 H s       :     0.801945  s :     0.801945
      pz      :     0.022721  p :     0.069722
      px      :     0.018056
      py      :     0.028945
 23 H s       :     0.796353  s :     0.796353
      pz      :     0.023420  p :     0.072670
      px      :     0.020937
      py      :     0.028312
 24 H s       :     0.810712  s :     0.810712
      pz      :     0.015196  p :     0.069688
      px      :     0.018794
      py      :     0.035697
 25 H s       :     0.792495  s :     0.792495
      pz      :     0.017064  p :     0.070771
      px      :     0.028492
      py      :     0.025216
 26 H s       :     0.800984  s :     0.800984
      pz      :     0.023140  p :     0.072357
      px      :     0.017157
      py      :     0.032060
 27 H s       :     0.802453  s :     0.802453
      pz      :     0.020738  p :     0.071213
      px      :     0.026300
      py      :     0.024175
 28 H s       :     0.797174  s :     0.797174
      pz      :     0.021328  p :     0.062219
      px      :     0.026596
      py      :     0.014295
 29 H s       :     0.801515  s :     0.801515
      pz      :     0.014635  p :     0.066067
      px      :     0.015658
      py      :     0.035774
 30 C s       :     2.775187  s :     2.775187
      pz      :     1.015982  p :     3.033993
      px      :     1.014919
      py      :     1.003092
      dz2     :     0.058530  d :     0.417581
      dxz     :     0.071933
      dyz     :     0.086776
      dx2y2   :     0.100286
      dxy     :     0.100056
      f0      :     0.006626  f :     0.047025
      f+1     :     0.003955
      f-1     :     0.004302
      f+2     :     0.007472
      f-2     :     0.005112
      f+3     :     0.007982
      f-3     :     0.011577
 31 C s       :     2.782535  s :     2.782535
      pz      :     1.023428  p :     3.031271
      px      :     1.010416
      py      :     0.997428
      dz2     :     0.052105  d :     0.410111
      dxz     :     0.091442
      dyz     :     0.074245
      dx2y2   :     0.097540
      dxy     :     0.094778
      f0      :     0.004608  f :     0.045558
      f+1     :     0.006351
      f-1     :     0.004236
      f+2     :     0.007047
      f-2     :     0.004770
      f+3     :     0.008233
      f-3     :     0.010313
 32 C s       :     2.796194  s :     2.796194
      pz      :     1.037592  p :     3.026263
      px      :     1.000227
      py      :     0.988445
      dz2     :     0.049065  d :     0.380282
      dxz     :     0.086148
      dyz     :     0.063967
      dx2y2   :     0.084609
      dxy     :     0.096492
      f0      :     0.003784  f :     0.041070
      f+1     :     0.004845
      f-1     :     0.005483
      f+2     :     0.004434
      f-2     :     0.005890
      f+3     :     0.009523
      f-3     :     0.007110
 33 C s       :     2.775396  s :     2.775396
      pz      :     1.030223  p :     3.029086
      px      :     0.992126
      py      :     1.006738
      dz2     :     0.096393  d :     0.406018
      dxz     :     0.079272
      dyz     :     0.038446
      dx2y2   :     0.112484
      dxy     :     0.079423
      f0      :     0.005193  f :     0.044926
      f+1     :     0.007016
      f-1     :     0.003452
      f+2     :     0.006591
      f-2     :     0.006846
      f+3     :     0.007628
      f-3     :     0.008200
 34 C s       :     2.769737  s :     2.769737
      pz      :     1.027894  p :     3.029023
      px      :     1.009253
      py      :     0.991876
      dz2     :     0.080754  d :     0.411705
      dxz     :     0.059760
      dyz     :     0.084082
      dx2y2   :     0.107369
      dxy     :     0.079740
      f0      :     0.005010  f :     0.045631
      f+1     :     0.003952
      f-1     :     0.007516
      f+2     :     0.007137
      f-2     :     0.005467
      f+3     :     0.008769
      f-3     :     0.007779
 35 H s       :     0.800833  s :     0.800833
      pz      :     0.025498  p :     0.066725
      px      :     0.017181
      py      :     0.024046
 36 H s       :     0.799911  s :     0.799911
      pz      :     0.034548  p :     0.066178
      px      :     0.015399
      py      :     0.016231
 37 H s       :     0.804424  s :     0.804424
      pz      :     0.030448  p :     0.060852
      px      :     0.017073
      py      :     0.013331
 38 H s       :     0.807682  s :     0.807682
      pz      :     0.023949  p :     0.071554
      px      :     0.018108
      py      :     0.029496
 39 H s       :     0.804733  s :     0.804733
      pz      :     0.021925  p :     0.063392
      px      :     0.020612
      py      :     0.020855
 40 H s       :     0.803642  s :     0.803642
      pz      :     0.031893  p :     0.067349
      px      :     0.020074
      py      :     0.015381
 41 H s       :     0.804851  s :     0.804851
      pz      :     0.018054  p :     0.069672
      px      :     0.015402
      py      :     0.036217
 42 H s       :     0.802123  s :     0.802123
      pz      :     0.035406  p :     0.068767
      px      :     0.017691
      py      :     0.015670
 43 H s       :     0.801959  s :     0.801959
      pz      :     0.034164  p :     0.068749
      px      :     0.016036
      py      :     0.018549
 44 H s       :     0.803805  s :     0.803805
      pz      :     0.021248  p :     0.071523
      px      :     0.034175
      py      :     0.016100
 45 C s       :     2.781255  s :     2.781255
      pz      :     0.994007  p :     3.024444
      px      :     1.000684
      py      :     1.029753
      dz2     :     0.101850  d :     0.403720
      dxz     :     0.098828
      dyz     :     0.060494
      dx2y2   :     0.064384
      dxy     :     0.078165
      f0      :     0.006790  f :     0.044365
      f+1     :     0.009270
      f-1     :     0.006473
      f+2     :     0.005885
      f-2     :     0.006744
      f+3     :     0.004572
      f-3     :     0.004631
 46 C s       :     2.776833  s :     2.776833
      pz      :     0.985181  p :     3.027521
      px      :     1.009039
      py      :     1.033301
      dz2     :     0.082661  d :     0.409741
      dxz     :     0.102049
      dyz     :     0.073677
      dx2y2   :     0.074964
      dxy     :     0.076391
      f0      :     0.008189  f :     0.045651
      f+1     :     0.007463
      f-1     :     0.005285
      f+2     :     0.006618
      f-2     :     0.005391
      f+3     :     0.005356
      f-3     :     0.007349
 47 C s       :     2.769197  s :     2.769197
      pz      :     0.989728  p :     3.023990
      px      :     0.998808
      py      :     1.035454
      dz2     :     0.090141  d :     0.432555
      dxz     :     0.103145
      dyz     :     0.078139
      dx2y2   :     0.076909
      dxy     :     0.084221
      f0      :     0.008741  f :     0.047851
      f+1     :     0.007751
      f-1     :     0.005772
      f+2     :     0.006879
      f-2     :     0.005976
      f+3     :     0.005641
      f-3     :     0.007091
 48 C s       :     2.770821  s :     2.770821
      pz      :     0.992037  p :     3.025582
      px      :     1.008907
      py      :     1.024638
      dz2     :     0.109356  d :     0.409803
      dxz     :     0.094354
      dyz     :     0.069562
      dx2y2   :     0.056102
      dxy     :     0.080428
      f0      :     0.008598  f :     0.046290
      f+1     :     0.008994
      f-1     :     0.006693
      f+2     :     0.007363
      f-2     :     0.006205
      f+3     :     0.004230
      f-3     :     0.004206
 49 C s       :     2.779537  s :     2.779537
      pz      :     0.996598  p :     3.026052
      px      :     1.003776
      py      :     1.025677
      dz2     :     0.060089  d :     0.414289
      dxz     :     0.099055
      dyz     :     0.109919
      dx2y2   :     0.085794
      dxy     :     0.059432
      f0      :     0.006496  f :     0.045784
      f+1     :     0.012467
      f-1     :     0.002403
      f+2     :     0.006961
      f-2     :     0.006289
      f+3     :     0.003651
      f-3     :     0.007517
 50 H s       :     0.801836  s :     0.801836
      pz      :     0.014656  p :     0.067059
      px      :     0.017277
      py      :     0.035127
 51 H s       :     0.801144  s :     0.801144
      pz      :     0.016459  p :     0.064146
      px      :     0.026126
      py      :     0.021561
 52 H s       :     0.799544  s :     0.799544
      pz      :     0.016793  p :     0.070034
      px      :     0.018043
      py      :     0.035198
 53 H s       :     0.804001  s :     0.804001
      pz      :     0.024490  p :     0.063430
      px      :     0.017181
      py      :     0.021758
 54 H s       :     0.807220  s :     0.807220
      pz      :     0.015897  p :     0.063998
      px      :     0.015863
      py      :     0.032237
 55 H s       :     0.807223  s :     0.807223
      pz      :     0.030065  p :     0.073547
      px      :     0.019239
      py      :     0.024243
 56 H s       :     0.803901  s :     0.803901
      pz      :     0.019245  p :     0.077782
      px      :     0.030754
      py      :     0.027783
 57 H s       :     0.791742  s :     0.791742
      pz      :     0.016819  p :     0.063314
      px      :     0.015419
      py      :     0.031075
 58 H s       :     0.800279  s :     0.800279
      pz      :     0.020507  p :     0.063124
      px      :     0.013188
      py      :     0.029429
 59 H s       :     0.804125  s :     0.804125
      pz      :     0.023720  p :     0.065289
      px      :     0.013886
      py      :     0.027683
 60 C s       :     2.771878  s :     2.771878
      pz      :     1.019961  p :     3.029713
      px      :     1.006591
      py      :     1.003161
      dz2     :     0.113897  d :     0.420800
      dxz     :     0.040631
      dyz     :     0.071611
      dx2y2   :     0.094642
      dxy     :     0.100020
      f0      :     0.005748  f :     0.047495
      f+1     :     0.003538
      f-1     :     0.005678
      f+2     :     0.008629
      f-2     :     0.007983
      f+3     :     0.007890
      f-3     :     0.008030
 61 C s       :     2.789880  s :     2.789880
      pz      :     1.017640  p :     3.028701
      px      :     1.003647
      py      :     1.007414
      dz2     :     0.049655  d :     0.409948
      dxz     :     0.088171
      dyz     :     0.090405
      dx2y2   :     0.097761
      dxy     :     0.083956
      f0      :     0.003406  f :     0.044352
      f+1     :     0.007070
      f-1     :     0.007108
      f+2     :     0.006296
      f-2     :     0.003994
      f+3     :     0.008698
      f-3     :     0.007780
 62 C s       :     2.799821  s :     2.799821
      pz      :     1.028766  p :     3.029620
      px      :     1.001217
      py      :     0.999637
      dz2     :     0.074095  d :     0.375155
      dxz     :     0.059928
      dyz     :     0.064850
      dx2y2   :     0.080110
      dxy     :     0.096173
      f0      :     0.005605  f :     0.040604
      f+1     :     0.004167
      f-1     :     0.003346
      f+2     :     0.005173
      f-2     :     0.006601
      f+3     :     0.007186
      f-3     :     0.008526
 63 C s       :     2.795434  s :     2.795434
      pz      :     1.036144  p :     3.026291
      px      :     1.002852
      py      :     0.987295
      dz2     :     0.054033  d :     0.387276
      dxz     :     0.079106
      dyz     :     0.067405
      dx2y2   :     0.097809
      dxy     :     0.088923
      f0      :     0.004427  f :     0.041522
      f+1     :     0.003384
      f-1     :     0.005527
      f+2     :     0.006280
      f-2     :     0.005538
      f+3     :     0.008194
      f-3     :     0.008173
 64 C s       :     2.768555  s :     2.768555
      pz      :     1.022561  p :     3.029641
      px      :     0.998568
      py      :     1.008512
      dz2     :     0.049644  d :     0.405949
      dxz     :     0.084282
      dyz     :     0.095513
      dx2y2   :     0.077147
      dxy     :     0.099362
      f0      :     0.003560  f :     0.046054
      f+1     :     0.008873
      f-1     :     0.005847
      f+2     :     0.003835
      f-2     :     0.006855
      f+3     :     0.009960
      f-3     :     0.007124
 65 H s       :     0.803368  s :     0.803368
      pz      :     0.037611  p :     0.067682
      px      :     0.015376
      py      :     0.014695
 66 H s       :     0.800779  s :     0.800779
      pz      :     0.016398  p :     0.066445
      px      :     0.031656
      py      :     0.018392
 67 H s       :     0.796227  s :     0.796227
      pz      :     0.026998  p :     0.063365
      px      :     0.022572
      py      :     0.013795
 68 H s       :     0.804917  s :     0.804917
      pz      :     0.024117  p :     0.063503
      px      :     0.014130
      py      :     0.025256
 69 H s       :     0.803554  s :     0.803554
      pz      :     0.033675  p :     0.060014
      px      :     0.012277
      py      :     0.014062
 70 H s       :     0.810679  s :     0.810679
      pz      :     0.021689  p :     0.072940
      px      :     0.023533
      py      :     0.027718
 71 H s       :     0.805247  s :     0.805247
      pz      :     0.032537  p :     0.064755
      px      :     0.016136
      py      :     0.016081
 72 H s       :     0.806838  s :     0.806838
      pz      :     0.022625  p :     0.067022
      px      :     0.030126
      py      :     0.014271
 73 H s       :     0.801339  s :     0.801339
      pz      :     0.026802  p :     0.068462
      px      :     0.019598
      py      :     0.022062
 74 H s       :     0.800370  s :     0.800370
      pz      :     0.030759  p :     0.077214
      px      :     0.021818
      py      :     0.024637
 75 C s       :     2.762311  s :     2.762311
      pz      :     0.994834  p :     3.027101
      px      :     1.008365
      py      :     1.023903
      dz2     :     0.105576  d :     0.412023
      dxz     :     0.093894
      dyz     :     0.065917
      dx2y2   :     0.095730
      dxy     :     0.050906
      f0      :     0.007232  f :     0.047577
      f+1     :     0.009463
      f-1     :     0.009102
      f+2     :     0.005242
      f-2     :     0.006905
      f+3     :     0.003094
      f-3     :     0.006540
 76 C s       :     2.746324  s :     2.746324
      pz      :     1.002750  p :     3.037807
      px      :     1.005642
      py      :     1.029416
      dz2     :     0.067144  d :     0.433923
      dxz     :     0.105388
      dyz     :     0.101341
      dx2y2   :     0.075721
      dxy     :     0.084329
      f0      :     0.007210  f :     0.050175
      f+1     :     0.010709
      f-1     :     0.004444
      f+2     :     0.006589
      f-2     :     0.007318
      f+3     :     0.009706
      f-3     :     0.004200
 77 C s       :     2.781082  s :     2.781082
      pz      :     0.991178  p :     3.023803
      px      :     1.008400
      py      :     1.024225
      dz2     :     0.109311  d :     0.405972
      dxz     :     0.084137
      dyz     :     0.067705
      dx2y2   :     0.104123
      dxy     :     0.040695
      f0      :     0.006425  f :     0.045454
      f+1     :     0.008626
      f-1     :     0.008472
      f+2     :     0.006022
      f-2     :     0.007354
      f+3     :     0.002789
      f-3     :     0.005766
 78 C s       :     2.789245  s :     2.789245
      pz      :     0.996708  p :     3.031421
      px      :     0.993322
      py      :     1.041392
      dz2     :     0.075829  d :     0.378959
      dxz     :     0.076437
      dyz     :     0.085864
      dx2y2   :     0.059853
      dxy     :     0.080976
      f0      :     0.008216  f :     0.040599
      f+1     :     0.006757
      f-1     :     0.004607
      f+2     :     0.007168
      f-2     :     0.003840
      f+3     :     0.005430
      f-3     :     0.004581
 79 C s       :     2.781355  s :     2.781355
      pz      :     1.002365  p :     3.020913
      px      :     0.986656
      py      :     1.031891
      dz2     :     0.085443  d :     0.403792
      dxz     :     0.095308
      dyz     :     0.080558
      dx2y2   :     0.058334
      dxy     :     0.084150
      f0      :     0.008596  f :     0.043360
      f+1     :     0.008533
      f-1     :     0.005480
      f+2     :     0.004773
      f-2     :     0.005392
      f+3     :     0.006225
      f-3     :     0.004360
 80 H s       :     0.804040  s :     0.804040
      pz      :     0.019405  p :     0.072709
      px      :     0.032800
      py      :     0.020504
 81 H s       :     0.802504  s :     0.802504
      pz      :     0.016678  p :     0.070052
      px      :     0.015630
      py      :     0.037744
 82 H s       :     0.799848  s :     0.799848
      pz      :     0.024345  p :     0.074579
      px      :     0.022106
      py      :     0.028128
 83 H s       :     0.799443  s :     0.799443
      pz      :     0.026113  p :     0.074079
      px      :     0.019955
      py      :     0.028011
 84 H s       :     0.802848  s :     0.802848
      pz      :     0.014846  p :     0.064317
      px      :     0.033805
      py      :     0.015666
 85 H s       :     0.804275  s :     0.804275
      pz      :     0.014599  p :     0.066045
      px      :     0.014606
      py      :     0.036839
 86 H s       :     0.810942  s :     0.810942
      pz      :     0.016151  p :     0.065027
      px      :     0.021683
      py      :     0.027193
 87 H s       :     0.809278  s :     0.809278
      pz      :     0.027690  p :     0.076326
      px      :     0.018008
      py      :     0.030628
 88 H s       :     0.808536  s :     0.808536
      pz      :     0.024029  p :     0.071165
      px      :     0.020066
      py      :     0.027069
 89 H s       :     0.799294  s :     0.799294
      pz      :     0.016004  p :     0.066601
      px      :     0.019271
      py      :     0.031326


                      *****************************
                      * 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      6.2201     6.0000    -0.2201     3.9989     3.6797     0.3192
  1 C      6.2112     6.0000    -0.2112     4.0041     3.6894     0.3147
  2 C      6.1995     6.0000    -0.1995     4.0078     3.6995     0.3083
  3 C      6.2586     6.0000    -0.2586     3.9868     3.6705     0.3163
  4 C      6.2033     6.0000    -0.2033     3.9940     3.6843     0.3098
  5 H      0.8771     1.0000     0.1229     0.9758     0.9247     0.0511
  6 H      0.9022     1.0000     0.0978     0.9777     0.9256     0.0521
  7 H      0.8894     1.0000     0.1106     0.9781     0.9278     0.0504
  8 H      0.8972     1.0000     0.1028     0.9764     0.9237     0.0528
  9 H      0.8861     1.0000     0.1139     0.9766     0.9280     0.0486
 10 H      0.8923     1.0000     0.1077     0.9779     0.9264     0.0515
 11 H      0.8998     1.0000     0.1002     0.9744     0.9211     0.0533
 12 H      0.8743     1.0000     0.1257     0.9709     0.9188     0.0520
 13 H      0.8873     1.0000     0.1127     0.9791     0.9324     0.0467
 14 H      0.9016     1.0000     0.0984     0.9799     0.9277     0.0522
 15 C      6.2048     6.0000    -0.2048     3.9812     3.6582     0.3230
 16 C      6.2215     6.0000    -0.2215     3.9989     3.6868     0.3121
 17 C      6.2023     6.0000    -0.2023     3.9993     3.6792     0.3201
 18 C      6.1755     6.0000    -0.1755     3.9629     3.6493     0.3137
 19 C      6.2479     6.0000    -0.2479     4.0207     3.7044     0.3163
 20 H      0.8965     1.0000     0.1035     0.9826     0.9279     0.0547
 21 H      0.9006     1.0000     0.0994     0.9924     0.9400     0.0524
 22 H      0.8783     1.0000     0.1217     0.9871     0.9379     0.0492
 23 H      0.8909     1.0000     0.1091     0.9799     0.9317     0.0482
 24 H      0.8936     1.0000     0.1064     0.9939     0.9418     0.0522
 25 H      0.8955     1.0000     0.1045     0.9776     0.9276     0.0500
 26 H      0.9155     1.0000     0.0845     0.9892     0.9368     0.0524
 27 H      0.8932     1.0000     0.1068     0.9790     0.9311     0.0479
 28 H      0.8926     1.0000     0.1074     0.9741     0.9207     0.0534
 29 H      0.8771     1.0000     0.1229     0.9696     0.9193     0.0502
 30 C      6.2362     6.0000    -0.2362     3.9759     3.6527     0.3231
 31 C      6.2379     6.0000    -0.2379     3.9747     3.6483     0.3264
 32 C      6.2172     6.0000    -0.2172     4.0053     3.6823     0.3230
 33 C      6.2099     6.0000    -0.2099     4.0098     3.6966     0.3132
 34 C      6.2064     6.0000    -0.2064     3.9730     3.6585     0.3145
 35 H      0.8812     1.0000     0.1188     0.9770     0.9269     0.0500
 36 H      0.9145     1.0000     0.0855     0.9964     0.9414     0.0550
 37 H      0.9019     1.0000     0.0981     0.9793     0.9246     0.0547
 38 H      0.8729     1.0000     0.1271     0.9755     0.9274     0.0481
 39 H      0.8818     1.0000     0.1182     0.9753     0.9239     0.0514
 40 H      0.8825     1.0000     0.1175     0.9770     0.9271     0.0499
 41 H      0.8854     1.0000     0.1146     0.9796     0.9308     0.0488
 42 H      0.8927     1.0000     0.1073     0.9782     0.9284     0.0498
 43 H      0.8849     1.0000     0.1151     0.9788     0.9287     0.0501
 44 H      0.8838     1.0000     0.1162     0.9799     0.9320     0.0479
 45 C      6.2172     6.0000    -0.2172     4.0276     3.7131     0.3145
 46 C      6.2186     6.0000    -0.2186     3.9801     3.6658     0.3143
 47 C      6.2584     6.0000    -0.2584     3.9665     3.6481     0.3184
 48 C      6.1660     6.0000    -0.1660     3.9840     3.6735     0.3105
 49 C      6.1760     6.0000    -0.1760     3.9941     3.6798     0.3142
 50 H      0.8882     1.0000     0.1118     0.9754     0.9250     0.0504
 51 H      0.8843     1.0000     0.1157     0.9784     0.9276     0.0508
 52 H      0.8868     1.0000     0.1132     0.9765     0.9267     0.0499
 53 H      0.8892     1.0000     0.1108     0.9763     0.9248     0.0515
 54 H      0.9006     1.0000     0.0994     0.9738     0.9210     0.0528
 55 H      0.8850     1.0000     0.1150     0.9728     0.9239     0.0490
 56 H      0.8902     1.0000     0.1098     0.9869     0.9401     0.0468
 57 H      0.8954     1.0000     0.1046     0.9794     0.9265     0.0528
 58 H      0.8973     1.0000     0.1027     0.9785     0.9260     0.0525
 59 H      0.9590     1.0000     0.0410     1.0099     0.9509     0.0590
 60 C      6.2239     6.0000    -0.2239     3.9814     3.6645     0.3169
 61 C      6.1888     6.0000    -0.1888     3.9422     3.6170     0.3251
 62 C      6.2306     6.0000    -0.2306     3.9970     3.6728     0.3242
 63 C      6.2413     6.0000    -0.2413     4.0012     3.6785     0.3226
 64 C      6.1742     6.0000    -0.1742     3.9946     3.6859     0.3087
 65 H      0.9083     1.0000     0.0917     0.9993     0.9476     0.0517
 66 H      0.8904     1.0000     0.1096     0.9793     0.9285     0.0508
 67 H      0.8858     1.0000     0.1142     0.9759     0.9243     0.0517
 68 H      0.9467     1.0000     0.0533     1.0139     0.9552     0.0586
 69 H      0.8880     1.0000     0.1120     0.9751     0.9218     0.0533
 70 H      0.8758     1.0000     0.1242     0.9780     0.9300     0.0480
 71 H      0.8880     1.0000     0.1120     0.9759     0.9242     0.0517
 72 H      0.8845     1.0000     0.1155     0.9764     0.9259     0.0506
 73 H      0.8894     1.0000     0.1106     0.9786     0.9296     0.0490
 74 H      0.8948     1.0000     0.1052     0.9835     0.9359     0.0475
 75 C      6.1803     6.0000    -0.1803     3.9999     3.6919     0.3080
 76 C      6.2212     6.0000    -0.2212     3.9838     3.6774     0.3064
 77 C      6.2429     6.0000    -0.2429     3.9851     3.6620     0.3231
 78 C      6.2176     6.0000    -0.2176     3.9998     3.6781     0.3217
 79 C      6.2148     6.0000    -0.2148     3.9959     3.6783     0.3176
 80 H      0.8915     1.0000     0.1085     0.9801     0.9329     0.0473
 81 H      0.8975     1.0000     0.1025     0.9807     0.9315     0.0493
 82 H      0.8824     1.0000     0.1176     0.9744     0.9268     0.0476
 83 H      0.8881     1.0000     0.1119     0.9791     0.9317     0.0474
 84 H      0.9136     1.0000     0.0864     0.9950     0.9392     0.0558
 85 H      0.8902     1.0000     0.1098     0.9765     0.9257     0.0508
 86 H      0.8916     1.0000     0.1084     0.9828     0.9301     0.0526
 87 H      0.8884     1.0000     0.1116     0.9812     0.9337     0.0475
 88 H      0.8817     1.0000     0.1183     0.9794     0.9307     0.0486
 89 H      0.9001     1.0000     0.0999     0.9775     0.9256     0.0519

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9189 B(  0-C ,  4-C ) :   0.9220 B(  0-C ,  5-H ) :   0.9279 
B(  0-C ,  6-H ) :   0.9452 B(  1-C ,  2-C ) :   0.9384 B(  1-C ,  7-H ) :   0.9373 
B(  1-C ,  8-H ) :   0.9275 B(  2-C ,  3-C ) :   0.9148 B(  2-C ,  9-H ) :   0.9423 
B(  2-C , 10-H ) :   0.9318 B(  3-C ,  4-C ) :   0.9256 B(  3-C , 11-H ) :   0.9473 
B(  3-C , 12-H ) :   0.9261 B(  4-C , 13-H ) :   0.9428 B(  4-C , 14-H ) :   0.9249 
B( 15-C , 16-C ) :   0.9093 B( 15-C , 19-C ) :   0.9317 B( 15-C , 20-H ) :   0.9299 
B( 15-C , 21-H ) :   0.9400 B( 16-C , 17-C ) :   0.9324 B( 16-C , 22-H ) :   0.9321 
B( 16-C , 23-H ) :   0.9455 B( 17-C , 18-C ) :   0.8894 B( 17-C , 24-H ) :   0.9398 
B( 17-C , 25-H ) :   0.9449 B( 18-C , 19-C ) :   0.9254 B( 18-C , 26-H ) :   0.9364 
B( 18-C , 27-H ) :   0.9454 B( 19-C , 28-H ) :   0.9316 B( 19-C , 29-H ) :   0.9358 
B( 30-C , 31-C ) :   0.9068 B( 30-C , 34-C ) :   0.9106 B( 30-C , 35-H ) :   0.9347 
B( 30-C , 36-H ) :   0.9382 B( 31-C , 32-C ) :   0.9071 B( 31-C , 37-H ) :   0.9308 
B( 31-C , 38-H ) :   0.9451 B( 32-C , 33-C ) :   0.9320 B( 32-C , 39-H ) :   0.9338 
B( 32-C , 40-H ) :   0.9366 B( 33-C , 34-C ) :   0.9135 B( 33-C , 41-H ) :   0.9420 
B( 33-C , 42-H ) :   0.9433 B( 34-C , 43-H ) :   0.9434 B( 34-C , 44-H ) :   0.9411 
B( 45-C , 46-C ) :   0.9272 B( 45-C , 49-C ) :   0.9269 B( 45-C , 50-H ) :   0.9404 
B( 45-C , 51-H ) :   0.9347 B( 46-C , 47-C ) :   0.9004 B( 46-C , 52-H ) :   0.9449 
B( 46-C , 53-H ) :   0.9374 B( 47-C , 48-C ) :   0.9037 B( 47-C , 54-H ) :   0.9441 
B( 47-C , 55-H ) :   0.9471 B( 48-C , 49-C ) :   0.9335 B( 48-C , 56-H ) :   0.9469 
B( 48-C , 57-H ) :   0.9347 B( 49-C , 58-H ) :   0.9305 B( 49-C , 59-H ) :   0.9321 
B( 60-C , 61-C ) :   0.9021 B( 60-C , 64-C ) :   0.9132 B( 60-C , 65-H ) :   0.9426 
B( 60-C , 66-H ) :   0.9411 B( 61-C , 62-C ) :   0.9117 B( 61-C , 67-H ) :   0.9370 
B( 61-C , 68-H ) :   0.9323 B( 62-C , 63-C ) :   0.9152 B( 62-C , 69-H ) :   0.9351 
B( 62-C , 70-H ) :   0.9402 B( 63-C , 64-C ) :   0.9293 B( 63-C , 71-H ) :   0.9397 
B( 63-C , 72-H ) :   0.9363 B( 64-C , 73-H ) :   0.9394 B( 64-C , 74-H ) :   0.9477 
B( 75-C , 76-C ) :   0.9203 B( 75-C , 79-C ) :   0.9251 B( 75-C , 80-H ) :   0.9428 
B( 75-C , 81-H ) :   0.9412 B( 76-C , 77-C ) :   0.9107 B( 76-C , 82-H ) :   0.9511 
B( 76-C , 83-H ) :   0.9468 B( 77-C , 78-C ) :   0.9233 B( 77-C , 84-H ) :   0.9282 
B( 77-C , 85-H ) :   0.9401 B( 78-C , 79-C ) :   0.9085 B( 78-C , 86-H ) :   0.9322 
B( 78-C , 87-H ) :   0.9468 B( 79-C , 88-H ) :   0.9379 B( 79-C , 89-H ) :   0.9441 



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

Total time                : 1818.700 sec
Integral trafo            :   19.542 sec (  1.1%)
FC preparation            :   40.351 sec (  2.2%)
I/O of integrals          :    0.587 sec (  0.0%)
K(i,j) Operators          :  100.787 sec (  5.5%)
T(i,j) pair energies      :    8.636 sec (  0.5%)
V-calculation             :    0.139 sec (  0.0%)
V**(-1/2)                 :    1.108 sec (  0.1%)
Gamma(ia|P)               :   92.619 sec (  5.1%)
Gamma-Trafo               :    6.742 sec (  0.4%)
D(virtual)                :    2.744 sec (  0.2%)
D(internal)               :  276.773 sec ( 15.2%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  547.295 sec ( 30.1%)
L(virtual)                :   96.589 sec (  5.3%)
L(internal)               :    3.353 sec (  0.2%)
G(D)                      :   23.709 sec (  1.3%)
G(Z)                      :   24.688 sec (  1.4%)
Z-Vector Solution         :   60.926 sec (  3.3%)
3-Index Derivative        :  129.380 sec (  7.1%)
2-Index Derivative        :    1.207 sec (  0.1%)
Separable Gradient (RIJ)  :   26.147 sec (  1.4%)
Separable Gradient (COSX) :  190.570 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.302794238 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01294723  -0.01749369  -0.00682946
  1:  -0.02693174  -0.01041454  -0.00634129
  2:  -0.03406486   0.02342927  -0.00356064
  3:   0.03456176   0.04337459   0.03161773
  4:  -0.05916167  -0.01727539  -0.04918702
  5:   0.00480250   0.01821739  -0.00240272
  6:   0.00917819  -0.00639009   0.00326978
  7:  -0.00341926  -0.01151944  -0.00071540
  8:   0.01769259   0.00317727   0.00704365
  9:   0.01176150  -0.00309094  -0.00454365
 10:   0.00844251  -0.00390896   0.00396365
 11:   0.00736950   0.00198256  -0.00339304
 12:  -0.00475006  -0.01173031  -0.01503226
 13:   0.00720082  -0.00744001   0.03786605
 14:   0.01418365  -0.00032042   0.00928321
 15:   0.01066481  -0.02871973  -0.01776788
 16:   0.02808168  -0.00953319   0.02268599
 17:  -0.00355917  -0.00520419   0.02526213
 18:  -0.00759369   0.02060846  -0.04359310
 19:   0.04598005  -0.00575733   0.01304884
 20:  -0.00547058   0.01683588   0.02319076
 21:  -0.00371950   0.00563124   0.00092839
 22:  -0.00572022   0.01820203  -0.00414013
 23:  -0.01385140  -0.01757130  -0.02413891
 24:  -0.00324420   0.00781829   0.00324992
 25:  -0.02135692  -0.00292667  -0.01447106
 26:   0.01046765   0.00602191   0.01332923
 27:  -0.01735098  -0.00738136   0.01713933
 28:  -0.00435959   0.00135590  -0.00727757
 29:  -0.00909276  -0.00256841  -0.01019622
 30:   0.00688795   0.01486029  -0.00531518
 31:  -0.01573255   0.02565544  -0.03498082
 32:   0.01012175  -0.00634788  -0.01036270
 33:  -0.01286834  -0.02946210   0.00109050
 34:  -0.02731889  -0.00975561  -0.00426781
 35:   0.01387715   0.00025567  -0.00190402
 36:   0.00744949  -0.00771749   0.00614133
 37:   0.00534536   0.00935235   0.01755549
 38:  -0.00967299  -0.00290176   0.01436772
 39:   0.00268968  -0.01337738   0.00362844
 40:   0.00001263   0.00913887   0.00562302
 41:  -0.00269819   0.01595713  -0.00630893
 42:  -0.00115588  -0.00014013   0.01594929
 43:  -0.00039602   0.00295350  -0.01350379
 44:   0.02358998  -0.00507124   0.01077808
 45:   0.00200726  -0.01095076   0.00961154
 46:   0.00247468   0.01147151   0.00481089
 47:   0.00211602  -0.02967967  -0.00761618
 48:   0.03440590   0.04318194   0.04532721
 49:  -0.01638893  -0.00805576  -0.00864973
 50:   0.00292020   0.00675183   0.00380346
 51:  -0.00533366   0.00297422  -0.00135026
 52:   0.01796321  -0.01471207  -0.00727585
 53:  -0.00357851   0.00013876  -0.00919235
 54:   0.00953411  -0.00362649  -0.01317588
 55:  -0.00974762   0.03138699   0.01500835
 56:  -0.04315132  -0.02379297  -0.02340459
 57:  -0.00249382  -0.00573354  -0.02458356
 58:   0.00351749   0.00421358   0.01004423
 59:   0.00632652  -0.00489011   0.00912517
 60:  -0.00325613  -0.00640058  -0.01470804
 61:  -0.00302408  -0.03006619  -0.01180730
 62:   0.01249248   0.04812205  -0.02881481
 63:   0.01106373  -0.00098607  -0.00889604
 64:   0.00801921  -0.04571738  -0.00755075
 65:  -0.00769779  -0.00132037   0.00803848
 66:   0.00622693  -0.00148512  -0.00042806
 67:   0.00025263  -0.00183455   0.01345568
 68:   0.00335272   0.01238658  -0.01428316
 69:   0.00726886   0.00306774   0.02313063
 70:  -0.01310792  -0.01416528   0.01713966
 71:   0.00263562  -0.00711788   0.00194207
 72:   0.00180849  -0.00310210   0.00731248
 73:  -0.00393361   0.00983335  -0.01095104
 74:  -0.02166075   0.04024731   0.02689378
 75:  -0.03693495   0.00680451  -0.03137152
 76:   0.00503287  -0.00661276  -0.01970678
 77:  -0.01254151  -0.00955110  -0.03433736
 78:   0.01784563  -0.03329422   0.04505929
 79:  -0.01650804   0.02899291   0.01193050
 80:   0.03024419   0.00933500   0.00842754
 81:  -0.00051167  -0.02104245   0.01155345
 82:  -0.01647778  -0.03091660   0.02519245
 83:   0.01253795   0.02947488   0.02691894
 84:   0.01069568   0.00646322  -0.00060922
 85:  -0.00061376   0.00099552  -0.00006808
 86:   0.00770064  -0.00279570   0.00667091
 87:  -0.00399225   0.03216099  -0.02920566
 88:  -0.00146635  -0.01592491  -0.01827600
 89:   0.00412685   0.00470394  -0.00152634

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.281314
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.302794238179
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.340170, 24.168620 26.148091)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16410      -0.42223      -0.01147
Nuclear contribution   :     -0.25707       0.38560      -0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.09297      -0.03663      -0.13197
                        -----------------------------------------
Magnitude (a.u.)       :      0.16553
Magnitude (Debye)      :      0.42074



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004133     0.002124     0.001805 
Rotational constants in MHz :   123.904729    63.665417    54.106944 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.109320     0.014185     0.123481 
x,y,z [Debye]:    -0.277869     0.036056     0.313865 

 

                         *** 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  = (37.340170, 24.168620 26.148091)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16374      -0.42229      -0.01145
Nuclear contribution   :     -0.25707       0.38560      -0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.09333      -0.03669      -0.13195
                        -----------------------------------------
Magnitude (a.u.)       :      0.16573
Magnitude (Debye)      :      0.42126



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004133     0.002124     0.001805 
Rotational constants in MHz :   123.904729    63.665417    54.106944 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.109227     0.014185     0.123837 
x,y,z [Debye]:    -0.277633     0.036056     0.314769 

 

                           *** 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  = (37.340170, 24.168620 26.148091)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16231      -0.40924       0.01525
Nuclear contribution   :     -0.25707       0.38560      -0.12050
                        -----------------------------------------
Total Dipole Moment    :     -0.09476      -0.02364      -0.10525
                        -----------------------------------------
Magnitude (a.u.)       :      0.14358
Magnitude (Debye)      :      0.36495



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004133     0.002124     0.001805 
Rotational constants in MHz :   123.904729    63.665417    54.106944 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.080933     0.020200     0.116862 
x,y,z [Debye]:    -0.205715     0.051345     0.297038 

 

Timings for individual modules:

Sum of individual times         ...     2111.037 sec (=  35.184 min)
GTO integral calculation        ...        5.769 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      282.956 sec (=   4.716 min)  13.4 %
MP2 module                      ...     1822.312 sec (=  30.372 min)  86.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 17 seconds 597 msec
