
                                 *****************
                                 * 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  19.23  21.96  21.31  #1
| 14>   C  19.78  20.69  22.01  #2
| 15>   C  21.08  20.31  21.39  #3
| 16>   C  21.55  21.5  20.59  #4
| 17>   C  20.39  22.45  20.49  #5
| 18>   H  18.87  22.68  21.97  #6
| 19>   H  18.33  21.69  20.72  #7
| 20>   H  19.05  19.96  21.8  #8
| 21>   H  19.94  20.9  23.05  #9
| 22>   H  20.99  19.38  20.78  #10
| 23>   H  21.77  20.09  22.23  #11
| 24>   H  21.89  21.25  19.63  #12
| 25>   H  22.46  22.02  21.08  #13
| 26>   H  20.07  22.48  19.41  #14
| 27>   H  20.63  23.51  20.67  #15
| 28>   C  13.35  23.04  18.82  #16
| 29>   C  14.86  22.91  18.64  #17
| 30>   C  15.04  21.47  18.06  #18
| 31>   C  13.71  20.94  17.5  #19
| 32>   C  12.67  22.01  17.85  #20
| 33>   H  12.92  24.06  18.72  #21
| 34>   H  13.07  22.76  19.83  #22
| 35>   H  15.31  23.18  19.68  #23
| 36>   H  15.28  23.69  18.01  #24
| 37>   H  15.5  20.81  18.82  #25
| 38>   H  15.76  21.42  17.22  #26
| 39>   H  13.43  19.99  17.93  #27
| 40>   H  13.76  20.93  16.38  #28
| 41>   H  11.75  21.66  18.28  #29
| 42>   H  12.41  22.48  16.95  #30
| 43>   C  16.79  18.07  18.68  #31
| 44>   C  18.07  17.26  18.62  #32
| 45>   C  18.18  16.75  17.14  #33
| 46>   C  16.81  17.05  16.48  #34
| 47>   C  15.9  17.61  17.54  #35
| 48>   H  17.1  19.09  18.54  #36
| 49>   H  16.33  17.82  19.64  #37
| 50>   H  18.05  16.45  19.38  #38
| 51>   H  18.92  17.91  18.9  #39
| 52>   H  18.3  15.66  17.2  #40
| 53>   H  19.02  17.06  16.58  #41
| 54>   H  16.34  16.11  16.12  #42
| 55>   H  16.92  17.75  15.64  #43
| 56>   H  15.04  16.93  17.88  #44
| 57>   H  15.38  18.55  17.09  #45
| 58>   C  18.96  20.45  16  #46
| 59>   C  19.89  19.76  14.94  #47
| 60>   C  20.34  20.87  13.99  #48
| 61>   C  20.05  22.25  14.68  #49
| 62>   C  18.96  21.95  15.75  #50
| 63>   H  19.23  20.09  17.01  #51
| 64>   H  17.9  20.08  15.81  #52
| 65>   H  19.32  18.96  14.4  #53
| 66>   H  20.78  19.25  15.39  #54
| 67>   H  19.8  20.89  13.02  #55
| 68>   H  21.39  20.76  13.75  #56
| 69>   H  19.81  23.02  13.97  #57
| 70>   H  21.02  22.38  15.2  #58
| 71>   H  17.99  22.22  15.4  #59
| 72>   H  19.17  22.55  16.61  #60
| 73>   C  21.33  21.9  9.89  #61
| 74>   C  21.61  23.17  10.75  #62
| 75>   C  22.88  22.85  11.7  #63
| 76>   C  23.38  21.42  11.35  #64
| 77>   C  22.27  20.74  10.44  #65
| 78>   H  21.61  22.1  8.79  #66
| 79>   H  20.26  21.56  9.82  #67
| 80>   H  20.65  23.53  11.26  #68
| 81>   H  21.84  23.95  10.04  #69
| 82>   H  22.68  22.94  12.75  #70
| 83>   H  23.62  23.64  11.47  #71
| 84>   H  23.6  20.84  12.26  #72
| 85>   H  24.28  21.53  10.79  #73
| 86>   H  21.7  20.04  11.07  #74
| 87>   H  22.7  20.17  9.62  #75
| 88>   C  24.26  26.43  16.97  #76
| 89>   C  24.34  25  16.26  #77
| 90>   C  23.81  23.96  17.22  #78
| 91>   C  22.81  24.77  18.11  #79
| 92>   C  23.23  26.28  18.17  #80
| 93>   H  23.9  27.26  16.38  #81
| 94>   H  25.21  26.7  17.39  #82
| 95>   H  25.36  24.76  15.97  #83
| 96>   H  23.67  25.09  15.35  #84
| 97>   H  24.57  23.49  17.86  #85
| 98>   H  23.25  23.2  16.76  #86
| 99>   H  22.89  24.41  19.18  #87
|100>   H  21.76  24.73  17.84  #88
|101>   H  23.67  26.46  19.18  #89
|102>   H  22.49  27.03  18.09  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.230000   21.960000   21.310000
  C     19.780000   20.690000   22.010000
  C     21.080000   20.310000   21.390000
  C     21.550000   21.500000   20.590000
  C     20.390000   22.450000   20.490000
  H     18.870000   22.680000   21.970000
  H     18.330000   21.690000   20.720000
  H     19.050000   19.960000   21.800000
  H     19.940000   20.900000   23.050000
  H     20.990000   19.380000   20.780000
  H     21.770000   20.090000   22.230000
  H     21.890000   21.250000   19.630000
  H     22.460000   22.020000   21.080000
  H     20.070000   22.480000   19.410000
  H     20.630000   23.510000   20.670000
  C     13.350000   23.040000   18.820000
  C     14.860000   22.910000   18.640000
  C     15.040000   21.470000   18.060000
  C     13.710000   20.940000   17.500000
  C     12.670000   22.010000   17.850000
  H     12.920000   24.060000   18.720000
  H     13.070000   22.760000   19.830000
  H     15.310000   23.180000   19.680000
  H     15.280000   23.690000   18.010000
  H     15.500000   20.810000   18.820000
  H     15.760000   21.420000   17.220000
  H     13.430000   19.990000   17.930000
  H     13.760000   20.930000   16.380000
  H     11.750000   21.660000   18.280000
  H     12.410000   22.480000   16.950000
  C     16.790000   18.070000   18.680000
  C     18.070000   17.260000   18.620000
  C     18.180000   16.750000   17.140000
  C     16.810000   17.050000   16.480000
  C     15.900000   17.610000   17.540000
  H     17.100000   19.090000   18.540000
  H     16.330000   17.820000   19.640000
  H     18.050000   16.450000   19.380000
  H     18.920000   17.910000   18.900000
  H     18.300000   15.660000   17.200000
  H     19.020000   17.060000   16.580000
  H     16.340000   16.110000   16.120000
  H     16.920000   17.750000   15.640000
  H     15.040000   16.930000   17.880000
  H     15.380000   18.550000   17.090000
  C     18.960000   20.450000   16.000000
  C     19.890000   19.760000   14.940000
  C     20.340000   20.870000   13.990000
  C     20.050000   22.250000   14.680000
  C     18.960000   21.950000   15.750000
  H     19.230000   20.090000   17.010000
  H     17.900000   20.080000   15.810000
  H     19.320000   18.960000   14.400000
  H     20.780000   19.250000   15.390000
  H     19.800000   20.890000   13.020000
  H     21.390000   20.760000   13.750000
  H     19.810000   23.020000   13.970000
  H     21.020000   22.380000   15.200000
  H     17.990000   22.220000   15.400000
  H     19.170000   22.550000   16.610000
  C     21.330000   21.900000    9.890000
  C     21.610000   23.170000   10.750000
  C     22.880000   22.850000   11.700000
  C     23.380000   21.420000   11.350000
  C     22.270000   20.740000   10.440000
  H     21.610000   22.100000    8.790000
  H     20.260000   21.560000    9.820000
  H     20.650000   23.530000   11.260000
  H     21.840000   23.950000   10.040000
  H     22.680000   22.940000   12.750000
  H     23.620000   23.640000   11.470000
  H     23.600000   20.840000   12.260000
  H     24.280000   21.530000   10.790000
  H     21.700000   20.040000   11.070000
  H     22.700000   20.170000    9.620000
  C     24.260000   26.430000   16.970000
  C     24.340000   25.000000   16.260000
  C     23.810000   23.960000   17.220000
  C     22.810000   24.770000   18.110000
  C     23.230000   26.280000   18.170000
  H     23.900000   27.260000   16.380000
  H     25.210000   26.700000   17.390000
  H     25.360000   24.760000   15.970000
  H     23.670000   25.090000   15.350000
  H     24.570000   23.490000   17.860000
  H     23.250000   23.200000   16.760000
  H     22.890000   24.410000   19.180000
  H     21.760000   24.730000   17.840000
  H     23.670000   26.460000   19.180000
  H     22.490000   27.030000   18.090000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.339434   41.498386   40.270064
   1 C     6.0000    0    12.011   37.378783   39.098434   41.592872
   2 C     6.0000    0    12.011   39.835427   38.380338   40.421242
   3 C     6.0000    0    12.011   40.723598   40.629112   38.909461
   4 C     6.0000    0    12.011   38.531516   42.424352   38.720488
   5 H     1.0000    0     1.008   35.659132   42.858989   41.517283
   6 H     1.0000    0     1.008   34.638680   40.988160   39.155125
   7 H     1.0000    0     1.008   35.999283   37.718934   41.196030
   8 H     1.0000    0     1.008   37.681139   39.495276   43.558187
   9 H     1.0000    0     1.008   39.665352   36.622892   39.268509
  10 H     1.0000    0     1.008   41.139338   37.964598   42.008612
  11 H     1.0000    0     1.008   41.366105   40.156680   37.095324
  12 H     1.0000    0     1.008   42.443249   41.611769   39.835427
  13 H     1.0000    0     1.008   37.926804   42.481043   36.679584
  14 H     1.0000    0     1.008   38.985050   44.427461   39.060639
  15 C     6.0000    0    12.011   25.227844   43.539290   35.564646
  16 C     6.0000    0    12.011   28.081330   43.293626   35.224495
  17 C     6.0000    0    12.011   28.421481   40.572420   34.128454
  18 C     6.0000    0    12.011   25.908145   39.570865   33.070207
  19 C     6.0000    0    12.011   23.942830   41.592872   33.731611
  20 H     1.0000    0     1.008   24.415262   45.466811   35.375673
  21 H     1.0000    0     1.008   24.698721   43.010167   37.473269
  22 H     1.0000    0     1.008   28.931707   43.803852   37.189810
  23 H     1.0000    0     1.008   28.875015   44.767612   34.033968
  24 H     1.0000    0     1.008   29.290755   39.325201   35.564646
  25 H     1.0000    0     1.008   29.782084   40.477934   32.541084
  26 H     1.0000    0     1.008   25.379022   37.775625   33.882790
  27 H     1.0000    0     1.008   26.002632   39.551968   30.953714
  28 H     1.0000    0     1.008   22.204282   40.931468   34.544194
  29 H     1.0000    0     1.008   23.451501   42.481043   32.030858
  30 C     6.0000    0    12.011   31.728502   34.147351   35.300084
  31 C     6.0000    0    12.011   34.147351   32.616673   35.186701
  32 C     6.0000    0    12.011   34.355221   31.652913   32.389906
  33 C     6.0000    0    12.011   31.766296   32.219831   31.142687
  34 C     6.0000    0    12.011   30.046646   33.278077   33.145796
  35 H     1.0000    0     1.008   32.314317   36.074872   35.035523
  36 H     1.0000    0     1.008   30.859228   33.674920   37.114221
  37 H     1.0000    0     1.008   34.109557   31.085995   36.622892
  38 H     1.0000    0     1.008   35.753618   33.844995   35.715824
  39 H     1.0000    0     1.008   34.581988   29.593111   32.503290
  40 H     1.0000    0     1.008   35.942591   32.238728   31.331659
  41 H     1.0000    0     1.008   30.878125   30.443488   30.462385
  42 H     1.0000    0     1.008   31.974166   33.542639   29.555317
  43 H     1.0000    0     1.008   28.421481   31.993063   33.788303
  44 H     1.0000    0     1.008   29.063988   35.054420   32.295420
  45 C     6.0000    0    12.011   35.829207   38.644899   30.235618
  46 C     6.0000    0    12.011   37.586653   37.340988   28.232508
  47 C     6.0000    0    12.011   38.437030   39.438584   26.437269
  48 C     6.0000    0    12.011   37.889009   42.046406   27.741180
  49 C     6.0000    0    12.011   35.829207   41.479489   29.763187
  50 H     1.0000    0     1.008   36.339434   37.964598   32.144242
  51 H     1.0000    0     1.008   33.826098   37.945701   29.876570
  52 H     1.0000    0     1.008   36.509509   35.829207   27.212056
  53 H     1.0000    0     1.008   39.268509   36.377228   29.082885
  54 H     1.0000    0     1.008   37.416577   39.476379   24.604234
  55 H     1.0000    0     1.008   40.421242   39.230715   25.983734
  56 H     1.0000    0     1.008   37.435475   43.501496   26.399474
  57 H     1.0000    0     1.008   39.722043   42.292071   28.723837
  58 H     1.0000    0     1.008   33.996173   41.989715   29.101782
  59 H     1.0000    0     1.008   36.226050   42.613324   31.388351
  60 C     6.0000    0    12.011   40.307858   41.385002   18.689391
  61 C     6.0000    0    12.011   40.836982   43.784955   20.314556
  62 C     6.0000    0    12.011   43.236934   43.180242   22.109796
  63 C     6.0000    0    12.011   44.181797   40.477934   21.448392
  64 C     6.0000    0    12.011   42.084201   39.192920   19.728741
  65 H     1.0000    0     1.008   40.836982   41.762948   16.610693
  66 H     1.0000    0     1.008   38.285851   40.742495   18.557111
  67 H     1.0000    0     1.008   39.022845   44.465256   21.278316
  68 H     1.0000    0     1.008   41.271619   45.258941   18.972850
  69 H     1.0000    0     1.008   42.858989   43.350318   24.094008
  70 H     1.0000    0     1.008   44.635331   44.673126   21.675159
  71 H     1.0000    0     1.008   44.597537   39.381893   23.168042
  72 H     1.0000    0     1.008   45.882551   40.685804   20.390145
  73 H     1.0000    0     1.008   41.007057   37.870112   20.919268
  74 H     1.0000    0     1.008   42.896783   38.115776   18.179165
  75 C     6.0000    0    12.011   45.844756   49.945462   32.068652
  76 C     6.0000    0    12.011   45.995934   47.243153   30.726947
  77 C     6.0000    0    12.011   44.994379   45.277838   32.541084
  78 C     6.0000    0    12.011   43.104653   46.808516   34.222940
  79 C     6.0000    0    12.011   43.898338   49.662003   34.336324
  80 H     1.0000    0     1.008   45.164455   51.513934   30.953714
  81 H     1.0000    0     1.008   47.639996   50.455688   32.862337
  82 H     1.0000    0     1.008   47.923455   46.789619   30.178926
  83 H     1.0000    0     1.008   44.729818   47.413229   29.007296
  84 H     1.0000    0     1.008   46.430571   44.389667   33.750509
  85 H     1.0000    0     1.008   43.936133   43.841646   31.671810
  86 H     1.0000    0     1.008   43.255831   46.128215   36.244947
  87 H     1.0000    0     1.008   41.120441   46.732927   33.712714
  88 H     1.0000    0     1.008   44.729818   50.002154   36.244947
  89 H     1.0000    0     1.008   42.499941   51.079297   34.185146

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.550935201741     0.00000000     0.00000000
 C      2   1   0     1.489563694509   109.30105394     0.00000000
 C      3   2   1     1.508973160795   106.93690966    15.29376908
 C      1   2   3     1.502697574364   103.86018480   348.16348708
 H      1   2   3     1.040961094374   113.75699045   225.16817247
 H      1   2   3     1.109504393862   109.17166685   110.75987445
 H      2   1   3     1.053517916317   103.39777549   242.66518698
 H      2   1   3     1.072986486401   109.27374577   119.03008337
 H      3   2   1     1.115840490393   111.70141688   251.03932073
 H      3   2   1     1.109098733206   106.15978154   134.27998275
 H      4   3   2     1.048665819029   113.47299876   226.06891537
 H      4   3   2     1.156978824352   112.01745401   108.83292248
 H      5   1   2     1.126809655621   108.20846370   121.38084591
 H      5   1   2     1.101635148314   113.12692690   232.55814968
 C      7   1   2     5.498445234791   149.17016932   144.93407987
 C     16   7   1     1.526237203059    28.80858412    97.75321106
 C     17  16   7     1.562817967647   103.66257825    90.57108578
 C     18  17  16     1.537335357038   110.68343184    17.49305556
 C     19  18  17     1.532644772933   105.25879021   355.00427630
 H     16   7   1     1.111440506730   127.35997832    20.02181989
 H     16   7   1     1.084850220076    81.29678563   280.57515724
 H     17  16   7     1.164903429474   104.90129168   323.87422430
 H     17  16   7     1.087060255920   112.92248985   214.03959516
 H     18  17  16     1.106706826581   110.02990975   250.80679104
 H     18  17  16     1.107474604675   113.45137071   136.11673426
 H     19  18  17     1.079722186491   112.49572770   234.82789517
 H     19  18  17     1.121160113454   109.17063708   107.66227820
 H     20  19  18     1.074150827398   116.43111998   226.89437647
 H     20  19  18     1.048093507279   106.57703895   108.78313634
 C     25  18  17     3.031715685878   133.16706190   194.10792018
 C     31  25  18     1.515948547940   147.56586558    99.56685978
 C     32  31  25     1.569267344973   105.67400468   254.37556099
 C     33  32  31     1.550000000000   106.06493652   348.81017825
 C     34  33  32     1.505091359353   107.85020345   355.89213413
 H     31  25  18     1.075220907535    43.22479135    85.77398973
 H     31  25  18     1.093480681128    89.26026038   218.18817867
 H     32  31  25     1.110900535602   110.32310014   130.49342385
 H     32  31  25     1.106074138564   108.95675057    14.98279056
 H     33  32  31     1.098225841983   106.18213509   233.87612706
 H     33  32  31     1.056077648660   117.41657243   118.76945460
 H     34  33  32     1.110900535602   110.37498225   239.69049375
 H     34  33  32     1.098954048175   111.11763419   118.02517094
 H     35  34  33     1.147867588183   116.17909497   250.42538681
 H     35  34  33     1.164688799637   107.34494882   133.37354188
 C     43  34  33     3.403116218997   118.98031067   316.90434714
 C     46  43  34     1.569904455691    86.27171615   111.99525341
 C     47  46  43     1.528757665557   105.95205848   137.25879266
 C     48  47  46     1.569904455691   108.10440769    16.12262013
 C     46  43  34     1.520690632575   139.92519166   227.12098716
 H     46  43  34     1.105712440013    89.12291214     2.68188287
 H     46  43  34     1.138683450306    33.54197355   241.42213073
 H     47  46  43     1.120937107959   109.73776365    16.61132775
 H     47  46  43     1.120133920565   113.54969558   258.42577597
 H     48  47  46     1.110360301884   114.38024162   258.11322834
 H     48  47  46     1.082681855394   110.45386205   138.31630247
 H     49  48  47     1.074523150053   112.38063665   211.81469654
 H     49  48  47     1.108241850861    98.49121581    90.32595449
 H     50  46  43     1.065973733260   107.68729160     4.15658626
 H     50  46  43     1.069439105326   114.91069507   123.89208474
 C     55  48  47     3.627381976026   123.62057122   213.29346026
 C     61  55  48     1.559134375222    80.01420060   303.99308315
 C     62  61  55     1.617961680634   107.68188665    79.06668164
 C     63  62  61     1.554799022382   107.58701896     2.49802969
 C     64  63  62     1.588269498542   107.33768623   348.08750432
 H     61  55  48     1.152562362738   166.98595149   162.92998026
 H     61  55  48     1.124899995555    64.42647895   177.67124471
 H     62  61  55     1.145120081040   110.55966397   309.73646757
 H     62  61  55     1.079536937765   105.30931313   197.81853157
 H     63  62  61     1.072660244439   114.31837696   238.80348738
 H     63  62  61     1.106616464725   105.16883025   123.49494779
 H     64  63  62     1.101317392944   111.26032165   224.23104472
 H     64  63  62     1.065692263273   107.15404507   105.59203456
 H     65  64  63     1.100817877762   107.83179543   257.39872639
 H     65  64  63     1.087290209650   112.34351994   138.94966528
 C     58  49  48     5.480237221143   139.08671992   151.78646558
 C     76  58  49     1.598561853667    39.19896287   220.20943403
 C     77  76  58     1.511323922923   108.41523067   296.32377178
 C     78  77  76     1.564672489692   103.25009098    27.37427723
 C     79  78  77     1.568470592648   110.42626667   332.90746193
 H     76  58  49     1.080092588624   101.21080622   340.29935265
 H     76  58  49     1.073219455657   146.68405779   187.78760177
 H     77  76  58     1.087244222794   111.27733906   174.88390579
 H     77  76  58     1.133622512127   104.82910558    54.85753009
 H     78  77  76     1.099136024339   114.93788466   268.31415810
 H     78  77  76     1.050142847426   114.00260145   142.40523487
 H     79  78  77     1.131768527571   109.14270751   218.51763551
 H     79  78  77     1.084896308409   117.25211237    96.75205280
 H     80  79  78     1.116288493177   107.18132873   254.24368056
 H     80  79  78     1.056645635963   119.53169293   137.37404964

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.930842782749     0.00000000     0.00000000
 C      2   1   0     2.814867441654   109.30105394     0.00000000
 C      3   2   1     2.851546017340   106.93690966    15.29376908
 C      1   2   3     2.839686877656   103.86018480   348.16348708
 H      1   2   3     1.967131384434   113.75699045   225.16817247
 H      1   2   3     2.096659448782   109.17166685   110.75987445
 H      2   1   3     1.990860339018   103.39777549   242.66518698
 H      2   1   3     2.027650604697   109.27374577   119.03008337
 H      3   2   1     2.108632935983   111.70141688   251.03932073
 H      3   2   1     2.095892861239   106.15978154   134.27998275
 H      4   3   2     1.981691203969   113.47299876   226.06891537
 H      4   3   2     2.186373120772   112.01745401   108.83292248
 H      5   1   2     2.129361654181   108.20846370   121.38084591
 H      5   1   2     2.081788729814   113.12692690   232.55814968
 C      7   1   2    10.390555656120   149.17016932   144.93407987
 C     16   7   1     2.884170329183    28.80858412    97.75321106
 C     17  16   7     2.953297956024   103.66257825    90.57108578
 C     18  17  16     2.905142800796   110.68343184    17.49305556
 C     19  18  17     2.896278881430   105.25879021   355.00427630
 H     16   7   1     2.100318171866   127.35997832    20.02181989
 H     16   7   1     2.050069812269    81.29678563   280.57515724
 H     17  16   7     2.201348454171   104.90129168   323.87422430
 H     17  16   7     2.054246174758   112.92248985   214.03959516
 H     18  17  16     2.091372812778   110.02990975   250.80679104
 H     18  17  16     2.092823703108   113.45137071   136.11673426
 H     19  18  17     2.040379233186   112.49572770   234.82789517
 H     19  18  17     2.118685566704   109.17063708   107.66227820
 H     20  19  18     2.029850890307   116.43111998   226.89437647
 H     20  19  18     1.980609691498   106.57703895   108.78313634
 C     25  18  17     5.729112362223   133.16706190   194.10792018
 C     31  25  18     2.864727588721   147.56586558    99.56685978
 C     32  31  25     2.965485512906   105.67400468   254.37556099
 C     33  32  31     2.929075507578   106.06493652   348.81017825
 C     34  33  32     2.844210475709   107.85020345   355.89213413
 H     31  25  18     2.031873048707    43.22479135    85.77398973
 H     31  25  18     2.066379020065    89.26026038   218.18817867
 H     32  31  25     2.099297774314   110.32310014   130.49342385
 H     32  31  25     2.090177205699   108.95675057    14.98279056
 H     33  32  31     2.075346074544   106.18213509   233.87612706
 H     33  32  31     1.995697532124   117.41657243   118.76945460
 H     34  33  32     2.099297774314   110.37498225   239.69049375
 H     34  33  32     2.076722184815   111.11763419   118.02517094
 H     35  34  33     2.169155379670   116.17909497   250.42538681
 H     35  34  33     2.200942862560   107.34494882   133.37354188
 C     43  34  33     6.430957655810   118.98031067   316.90434714
 C     46  43  34     2.966689477680    86.27171615   111.99525341
 C     47  46  43     2.888933313036   105.95205848   137.25879266
 C     48  47  46     2.966689477680   108.10440769    16.12262013
 C     46  43  34     2.873688829985   139.92519166   227.12098716
 H     46  43  34     2.089493694495    89.12291214     2.68188287
 H     46  43  34     2.151799874306    33.54197355   241.42213073
 H     47  46  43     2.118264147393   109.73776365    16.61132775
 H     47  46  43     2.116746343183   113.54969558   258.42577597
 H     48  47  46     2.098276880539   114.38024162   258.11322834
 H     48  47  46     2.045972196861   110.45386205   138.31630247
 H     49  48  47     2.030554478159   112.38063665   211.81469654
 H     49  48  47     2.094273588277    98.49121581    90.32595449
 H     50  46  43     2.014398421815   107.68729160     4.15658626
 H     50  46  43     2.020947025971   114.91069507   123.89208474
 C     55  48  47     6.854758517812   123.62057122   213.29346026
 C     61  55  48     2.946336975153    80.01420060   303.99308315
 C     62  61  55     3.057504471577   107.68188665    79.06668164
 C     63  62  61     2.938144345590   107.58701896     2.49802969
 C     64  63  62     3.001394379106   107.33768623   348.08750432
 H     61  55  48     2.178027217840   166.98595149   162.92998026
 H     61  55  48     2.125752919648    64.42647895   177.67124471
 H     62  61  55     2.163963343618   110.55966397   309.73646757
 H     62  61  55     2.040029163829   105.30931313   197.81853157
 H     63  62  61     2.027034096735   114.31837696   238.80348738
 H     63  62  61     2.091202053618   105.16883025   123.49494779
 H     64  63  62     2.081188259187   111.26032165   224.23104472
 H     64  63  62     2.013866520625   107.15404507   105.59203456
 H     65  64  63     2.080244312294   107.83179543   257.39872639
 H     65  64  63     2.054680724332   112.34351994   138.94966528
 C     58  49  48    10.356147496882   139.08671992   151.78646558
 C     76  58  49     3.020844111565    39.19896287   220.20943403
 C     77  76  58     2.855988313968   108.41523067   296.32377178
 C     78  77  76     2.956802494799   103.25009098    27.37427723
 C     79  78  77     2.963979869213   110.42626667   332.90746193
 H     76  58  49     2.041079191777   101.21080622   340.29935265
 H     76  58  49     2.028090852787   146.68405779   187.78760177
 H     77  76  58     2.054593821770   111.27733906   174.88390579
 H     77  76  58     2.142236087167   104.82910558    54.85753009
 H     78  77  76     2.077066069928   114.93788466   268.31415810
 H     78  77  76     1.984482383131   114.00260145   142.40523487
 H     79  78  77     2.138732564100   109.14270751   218.51763551
 H     79  78  77     2.050156906596   117.25211237    96.75205280
 H     80  79  78     2.109479538553   107.18132873   254.24368056
 H     80  79  78     1.996770872573   119.53169293   137.37404964

---------------------
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             ...     78978
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    142879
          la=0 lb=0:  27824 shell pairs
          la=1 lb=0:  24967 shell pairs
          la=1 lb=1:   5698 shell pairs
          la=2 lb=0:   9079 shell pairs
          la=2 lb=1:   4040 shell pairs
          la=2 lb=2:    738 shell pairs
          la=3 lb=0:   4111 shell pairs
          la=3 lb=1:   1781 shell pairs
          la=3 lb=2:    614 shell pairs
          la=3 lb=3:    126 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2891.133868920196 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 114.6 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            ....   2891.1338689202 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                        ... 8.196e-05
Time for diagonalization                   ...    0.248 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.490 sec

Time for model grid setup =    1.048 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46899
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95499
Total number of batches                      ...     1536
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1061
UseSFitting                                  ... on

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

Total number of grid points                  ...   205975
Total number of batches                      ...     3265
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2289
UseSFitting                                  ... on

Time for X-Grid setup             =    4.887 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4633118280   0.000000000000 0.03071375  0.00041206  0.2192944 0.7000
  1  -1170.0980675332  -0.634755705257 0.02437206  0.00032979  0.1632508 0.7000
                               ***Turning on DIIS***
  2  -1170.4725648989  -0.374497365696 0.01747947  0.00021912  0.1211331 0.7000
  3  -1174.8134402306  -4.340875331669 0.04333198  0.00047168  0.0892605 0.0000
  4  -1171.0251743486   3.788265882018 0.00595161  0.00008811  0.0074355 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  -1171.26812713  -0.2429527800  0.000804  0.000804  0.002496  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23923119   0.0288959423  0.000294  0.000365  0.002318  0.000033
  7  -1171.23936442  -0.0001332348  0.000116  0.000252  0.000980  0.000014
  8  -1171.23938527  -0.0000208534  0.000044  0.000038  0.000243  0.000003
  9  -1171.23938655  -0.0000012766  0.000010  0.000009  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.339192481 Eh
New exchange energy                            =   -177.339211816 Eh
Exchange energy change after final integration =     -0.000019335 Eh
Total energy after final integration           =  -1171.239405850 Eh
Final COS-X integration done in                =    40.501 sec

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

Total Energy       :        -1171.23940585 Eh          -31871.04453 eV

Components:
Nuclear Repulsion  :         2891.13386892 Eh           78671.75217 eV
Electronic Energy  :        -4062.37327477 Eh         -110542.79669 eV
One Electron Energy:        -7335.28905516 Eh         -199603.36283 eV
Two Electron Energy:         3272.91578039 Eh           89060.56614 eV
Max COSX asymmetry :            0.00000672 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.04996294 Eh          -63703.20810 eV
Kinetic Energy     :         1169.81055709 Eh           31832.16357 eV
Virial Ratio       :            2.00122144


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

  Last Energy change         ...    3.6115e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6653e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7539e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9916e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.0096e-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     -11.226323      -305.4838 
   1   2.0000     -11.223427      -305.4050 
   2   2.0000     -11.221033      -305.3398 
   3   2.0000     -11.220439      -305.3237 
   4   2.0000     -11.220402      -305.3227 
   5   2.0000     -11.219951      -305.3104 
   6   2.0000     -11.218795      -305.2789 
   7   2.0000     -11.217916      -305.2550 
   8   2.0000     -11.217756      -305.2507 
   9   2.0000     -11.215930      -305.2010 
  10   2.0000     -11.214805      -305.1704 
  11   2.0000     -11.214713      -305.1678 
  12   2.0000     -11.213449      -305.1335 
  13   2.0000     -11.212244      -305.1007 
  14   2.0000     -11.211511      -305.0807 
  15   2.0000     -11.211036      -305.0678 
  16   2.0000     -11.210904      -305.0642 
  17   2.0000     -11.210875      -305.0634 
  18   2.0000     -11.210573      -305.0552 
  19   2.0000     -11.209610      -305.0290 
  20   2.0000     -11.208632      -305.0024 
  21   2.0000     -11.208031      -304.9860 
  22   2.0000     -11.207224      -304.9641 
  23   2.0000     -11.206872      -304.9545 
  24   2.0000     -11.205844      -304.9265 
  25   2.0000     -11.204239      -304.8828 
  26   2.0000     -11.202472      -304.8348 
  27   2.0000     -11.199633      -304.7575 
  28   2.0000     -11.198661      -304.7311 
  29   2.0000     -11.195161      -304.6358 
  30   2.0000      -1.120919       -30.5018 
  31   2.0000      -1.111657       -30.2497 
  32   2.0000      -1.104986       -30.0682 
  33   2.0000      -1.103728       -30.0340 
  34   2.0000      -1.095452       -29.8088 
  35   2.0000      -1.083961       -29.4961 
  36   2.0000      -0.967464       -26.3260 
  37   2.0000      -0.964175       -26.2365 
  38   2.0000      -0.964014       -26.2322 
  39   2.0000      -0.963719       -26.2241 
  40   2.0000      -0.962336       -26.1865 
  41   2.0000      -0.962279       -26.1849 
  42   2.0000      -0.954528       -25.9740 
  43   2.0000      -0.953474       -25.9453 
  44   2.0000      -0.952499       -25.9188 
  45   2.0000      -0.949726       -25.8434 
  46   2.0000      -0.943250       -25.6671 
  47   2.0000      -0.942818       -25.6554 
  48   2.0000      -0.774298       -21.0697 
  49   2.0000      -0.774119       -21.0649 
  50   2.0000      -0.773298       -21.0425 
  51   2.0000      -0.772532       -21.0217 
  52   2.0000      -0.770294       -20.9608 
  53   2.0000      -0.769094       -20.9281 
  54   2.0000      -0.766955       -20.8699 
  55   2.0000      -0.766037       -20.8449 
  56   2.0000      -0.763463       -20.7749 
  57   2.0000      -0.763193       -20.7675 
  58   2.0000      -0.761555       -20.7230 
  59   2.0000      -0.751815       -20.4579 
  60   2.0000      -0.661890       -18.0109 
  61   2.0000      -0.656636       -17.8680 
  62   2.0000      -0.654499       -17.8098 
  63   2.0000      -0.650129       -17.6909 
  64   2.0000      -0.647552       -17.6208 
  65   2.0000      -0.646889       -17.6028 
  66   2.0000      -0.643655       -17.5147 
  67   2.0000      -0.639067       -17.3899 
  68   2.0000      -0.634235       -17.2584 
  69   2.0000      -0.631961       -17.1965 
  70   2.0000      -0.628819       -17.1110 
  71   2.0000      -0.623563       -16.9680 
  72   2.0000      -0.582027       -15.8378 
  73   2.0000      -0.576625       -15.6908 
  74   2.0000      -0.573000       -15.5921 
  75   2.0000      -0.571563       -15.5530 
  76   2.0000      -0.570421       -15.5219 
  77   2.0000      -0.566404       -15.4126 
  78   2.0000      -0.565707       -15.3937 
  79   2.0000      -0.564040       -15.3483 
  80   2.0000      -0.563285       -15.3278 
  81   2.0000      -0.561837       -15.2884 
  82   2.0000      -0.559471       -15.2240 
  83   2.0000      -0.557683       -15.1753 
  84   2.0000      -0.489892       -13.3306 
  85   2.0000      -0.485339       -13.2067 
  86   2.0000      -0.484832       -13.1930 
  87   2.0000      -0.483234       -13.1495 
  88   2.0000      -0.482222       -13.1219 
  89   2.0000      -0.480129       -13.0650 
  90   2.0000      -0.479802       -13.0561 
  91   2.0000      -0.479267       -13.0415 
  92   2.0000      -0.476685       -12.9713 
  93   2.0000      -0.474177       -12.9030 
  94   2.0000      -0.472928       -12.8690 
  95   2.0000      -0.469739       -12.7822 
  96   2.0000      -0.468037       -12.7359 
  97   2.0000      -0.467735       -12.7277 
  98   2.0000      -0.465763       -12.6741 
  99   2.0000      -0.465111       -12.6563 
 100   2.0000      -0.462407       -12.5827 
 101   2.0000      -0.461515       -12.5585 
 102   2.0000      -0.460195       -12.5225 
 103   2.0000      -0.459545       -12.5048 
 104   2.0000      -0.456033       -12.4093 
 105   2.0000      -0.455528       -12.3956 
 106   2.0000      -0.452393       -12.3102 
 107   2.0000      -0.448270       -12.1981 
 108   2.0000      -0.446500       -12.1499 
 109   2.0000      -0.444609       -12.0984 
 110   2.0000      -0.444258       -12.0889 
 111   2.0000      -0.443324       -12.0635 
 112   2.0000      -0.440834       -11.9957 
 113   2.0000      -0.439451       -11.9581 
 114   2.0000      -0.438824       -11.9410 
 115   2.0000      -0.433948       -11.8083 
 116   2.0000      -0.432780       -11.7765 
 117   2.0000      -0.432553       -11.7704 
 118   2.0000      -0.430515       -11.7149 
 119   2.0000      -0.423171       -11.5151 
 120   0.0000       0.097025         2.6402 
 121   0.0000       0.117565         3.1991 
 122   0.0000       0.123257         3.3540 
 123   0.0000       0.130424         3.5490 
 124   0.0000       0.136098         3.7034 
 125   0.0000       0.138915         3.7801 
 126   0.0000       0.141734         3.8568 
 127   0.0000       0.146959         3.9990 
 128   0.0000       0.153641         4.1808 
 129   0.0000       0.157010         4.2725 
 130   0.0000       0.158769         4.3203 
 131   0.0000       0.160981         4.3805 
 132   0.0000       0.162541         4.4230 
 133   0.0000       0.166688         4.5358 
 134   0.0000       0.171215         4.6590 
 135   0.0000       0.176676         4.8076 
 136   0.0000       0.178401         4.8545 
 137   0.0000       0.179295         4.8789 
 138   0.0000       0.181551         4.9403 
 139   0.0000       0.184978         5.0335 
 140   0.0000       0.188491         5.1291 
 141   0.0000       0.191151         5.2015 
 142   0.0000       0.192651         5.2423 
 143   0.0000       0.194460         5.2915 
 144   0.0000       0.196125         5.3368 
 145   0.0000       0.196794         5.3550 
 146   0.0000       0.202216         5.5026 
 147   0.0000       0.206100         5.6083 
 148   0.0000       0.208027         5.6607 
 149   0.0000       0.208363         5.6698 
 150   0.0000       0.211837         5.7644 
 151   0.0000       0.214871         5.8469 
 152   0.0000       0.220242         5.9931 
 153   0.0000       0.221687         6.0324 
 154   0.0000       0.226042         6.1509 
 155   0.0000       0.231484         6.2990 
 156   0.0000       0.231904         6.3104 
 157   0.0000       0.236858         6.4452 
 158   0.0000       0.238396         6.4871 
 159   0.0000       0.240938         6.5563 
 160   0.0000       0.245785         6.6882 
 161   0.0000       0.248157         6.7527 
 162   0.0000       0.249320         6.7843 
 163   0.0000       0.251182         6.8350 
 164   0.0000       0.257993         7.0203 
 165   0.0000       0.261944         7.1279 
 166   0.0000       0.264261         7.1909 
 167   0.0000       0.265308         7.2194 
 168   0.0000       0.267897         7.2899 
 169   0.0000       0.269275         7.3273 
 170   0.0000       0.272518         7.4156 
 171   0.0000       0.274394         7.4666 
 172   0.0000       0.275715         7.5026 
 173   0.0000       0.280251         7.6260 
 174   0.0000       0.281460         7.6589 
 175   0.0000       0.284729         7.7479 
 176   0.0000       0.286316         7.7910 
 177   0.0000       0.288525         7.8512 
 178   0.0000       0.291499         7.9321 
 179   0.0000       0.292435         7.9576 
 180   0.0000       0.294365         8.0101 
 181   0.0000       0.296767         8.0755 
 182   0.0000       0.297875         8.1056 
 183   0.0000       0.299205         8.1418 
 184   0.0000       0.300364         8.1733 
 185   0.0000       0.304379         8.2826 
 186   0.0000       0.308102         8.3839 
 187   0.0000       0.313534         8.5317 
 188   0.0000       0.316591         8.6149 
 189   0.0000       0.319242         8.6870 
 190   0.0000       0.321156         8.7391 
 191   0.0000       0.322160         8.7664 
 192   0.0000       0.326745         8.8912 
 193   0.0000       0.328004         8.9254 
 194   0.0000       0.329912         8.9774 
 195   0.0000       0.333779         9.0826 
 196   0.0000       0.333999         9.0886 
 197   0.0000       0.337280         9.1779 
 198   0.0000       0.339850         9.2478 
 199   0.0000       0.342505         9.3200 
 200   0.0000       0.344923         9.3858 
 201   0.0000       0.347514         9.4563 
 202   0.0000       0.348271         9.4769 
 203   0.0000       0.352440         9.5904 
 204   0.0000       0.352907         9.6031 
 205   0.0000       0.355295         9.6681 
 206   0.0000       0.359547         9.7838 
 207   0.0000       0.362655         9.8683 
 208   0.0000       0.367256         9.9936 
 209   0.0000       0.369182        10.0460 
 210   0.0000       0.372237        10.1291 
 211   0.0000       0.374994        10.2041 
 212   0.0000       0.380099        10.3430 
 213   0.0000       0.384987        10.4760 
 214   0.0000       0.385960        10.5025 
 215   0.0000       0.391537        10.6543 
 216   0.0000       0.395244        10.7551 
 217   0.0000       0.400144        10.8885 
 218   0.0000       0.400818        10.9068 
 219   0.0000       0.406569        11.0633 
 220   0.0000       0.411103        11.1867 
 221   0.0000       0.412288        11.2189 
 222   0.0000       0.414477        11.2785 
 223   0.0000       0.419491        11.4149 
 224   0.0000       0.421467        11.4687 
 225   0.0000       0.425854        11.5881 
 226   0.0000       0.426495        11.6055 
 227   0.0000       0.430432        11.7126 
 228   0.0000       0.432701        11.7744 
 229   0.0000       0.434319        11.8184 
 230   0.0000       0.438428        11.9302 
 231   0.0000       0.440690        11.9918 
 232   0.0000       0.445664        12.1271 
 233   0.0000       0.452864        12.3231 
 234   0.0000       0.454049        12.3553 
 235   0.0000       0.456349        12.4179 
 236   0.0000       0.461380        12.5548 
 237   0.0000       0.468714        12.7543 
 238   0.0000       0.470761        12.8101 
 239   0.0000       0.474493        12.9116 
 240   0.0000       0.478418        13.0184 
 241   0.0000       0.486018        13.2252 
 242   0.0000       0.490761        13.3543 
 243   0.0000       0.493252        13.4221 
 244   0.0000       0.499624        13.5955 
 245   0.0000       0.502421        13.6716 
 246   0.0000       0.510441        13.8898 
 247   0.0000       0.514075        13.9887 
 248   0.0000       0.517689        14.0870 
 249   0.0000       0.518101        14.0982 
 250   0.0000       0.519761        14.1434 
 251   0.0000       0.521946        14.2029 
 252   0.0000       0.525464        14.2986 
 253   0.0000       0.527543        14.3552 
 254   0.0000       0.530732        14.4420 
 255   0.0000       0.531924        14.4744 
 256   0.0000       0.536110        14.5883 
 257   0.0000       0.540383        14.7046 
 258   0.0000       0.541858        14.7447 
 259   0.0000       0.544215        14.8088 
 260   0.0000       0.547205        14.8902 
 261   0.0000       0.551472        15.0063 
 262   0.0000       0.552405        15.0317 
 263   0.0000       0.556366        15.1395 
 264   0.0000       0.557139        15.1605 
 265   0.0000       0.560172        15.2431 
 266   0.0000       0.562376        15.3030 
 267   0.0000       0.564312        15.3557 
 268   0.0000       0.565549        15.3894 
 269   0.0000       0.566678        15.4201 
 270   0.0000       0.568372        15.4662 
 271   0.0000       0.569246        15.4900 
 272   0.0000       0.572738        15.5850 
 273   0.0000       0.574303        15.6276 
 274   0.0000       0.576249        15.6805 
 275   0.0000       0.581813        15.8319 
 276   0.0000       0.582305        15.8453 
 277   0.0000       0.584714        15.9109 
 278   0.0000       0.587657        15.9909 
 279   0.0000       0.588223        16.0064 
 280   0.0000       0.589853        16.0507 
 281   0.0000       0.591076        16.0840 
 282   0.0000       0.592087        16.1115 
 283   0.0000       0.595439        16.2027 
 284   0.0000       0.596937        16.2435 
 285   0.0000       0.599141        16.3035 
 286   0.0000       0.600009        16.3271 
 287   0.0000       0.600482        16.3399 
 288   0.0000       0.600879        16.3508 
 289   0.0000       0.603875        16.4323 
 290   0.0000       0.605351        16.4724 
 291   0.0000       0.607361        16.5271 
 292   0.0000       0.608727        16.5643 
 293   0.0000       0.611642        16.6436 
 294   0.0000       0.612983        16.6801 
 295   0.0000       0.615600        16.7513 
 296   0.0000       0.618644        16.8342 
 297   0.0000       0.619963        16.8700 
 298   0.0000       0.620667        16.8892 
 299   0.0000       0.621773        16.9193 
 300   0.0000       0.626215        17.0402 
 301   0.0000       0.627050        17.0629 
 302   0.0000       0.628556        17.1039 
 303   0.0000       0.630997        17.1703 
 304   0.0000       0.632442        17.2096 
 305   0.0000       0.635459        17.2917 
 306   0.0000       0.638248        17.3676 
 307   0.0000       0.640272        17.4227 
 308   0.0000       0.640971        17.4417 
 309   0.0000       0.643357        17.5066 
 310   0.0000       0.647656        17.6236 
 311   0.0000       0.649435        17.6720 
 312   0.0000       0.652318        17.7505 
 313   0.0000       0.658068        17.9069 
 314   0.0000       0.659636        17.9496 
 315   0.0000       0.663679        18.0596 
 316   0.0000       0.665719        18.1151 
 317   0.0000       0.668786        18.1986 
 318   0.0000       0.672092        18.2886 
 319   0.0000       0.672552        18.3011 
 320   0.0000       0.677159        18.4264 
 321   0.0000       0.678529        18.4637 
 322   0.0000       0.682156        18.5624 
 323   0.0000       0.683202        18.5909 
 324   0.0000       0.687018        18.6947 
 325   0.0000       0.687854        18.7175 
 326   0.0000       0.692918        18.8553 
 327   0.0000       0.693631        18.8747 
 328   0.0000       0.698343        19.0029 
 329   0.0000       0.699673        19.0391 
 330   0.0000       0.701881        19.0992 
 331   0.0000       0.705144        19.1879 
 332   0.0000       0.706813        19.2334 
 333   0.0000       0.708758        19.2863 
 334   0.0000       0.712694        19.3934 
 335   0.0000       0.715326        19.4650 
 336   0.0000       0.716475        19.4963 
 337   0.0000       0.721717        19.6389 
 338   0.0000       0.723678        19.6923 
 339   0.0000       0.724708        19.7203 
 340   0.0000       0.729032        19.8380 
 341   0.0000       0.731373        19.9017 
 342   0.0000       0.733184        19.9510 
 343   0.0000       0.735999        20.0275 
 344   0.0000       0.741051        20.1650 
 345   0.0000       0.742971        20.2173 
 346   0.0000       0.748203        20.3596 
 347   0.0000       0.752724        20.4827 
 348   0.0000       0.753172        20.4949 
 349   0.0000       0.754540        20.5321 
 350   0.0000       0.756734        20.5918 
 351   0.0000       0.761836        20.7306 
 352   0.0000       0.770530        20.9672 
 353   0.0000       0.775223        21.0949 
 354   0.0000       0.778238        21.1769 
 355   0.0000       0.781824        21.2745 
 356   0.0000       0.785311        21.3694 
 357   0.0000       0.789268        21.4771 
 358   0.0000       0.794774        21.6269 
 359   0.0000       0.797693        21.7063 
 360   0.0000       0.805048        21.9065 
 361   0.0000       0.809474        22.0269 
 362   0.0000       0.813114        22.1259 
 363   0.0000       0.820030        22.3141 
 364   0.0000       0.824541        22.4369 
 365   0.0000       0.826961        22.5027 
 366   0.0000       0.832578        22.6556 
 367   0.0000       0.838529        22.8175 
 368   0.0000       0.845079        22.9958 
 369   0.0000       0.848879        23.0992 
 370   0.0000       0.852573        23.1997 
 371   0.0000       0.855067        23.2676 
 372   0.0000       0.858089        23.3498 
 373   0.0000       0.860235        23.4082 
 374   0.0000       0.863232        23.4897 
 375   0.0000       0.867141        23.5961 
 376   0.0000       0.868728        23.6393 
 377   0.0000       0.873964        23.7818 
 378   0.0000       0.875785        23.8313 
 379   0.0000       0.884164        24.0593 
 380   0.0000       0.888016        24.1641 
 381   0.0000       0.901138        24.5212 
 382   0.0000       0.903464        24.5845 
 383   0.0000       0.910964        24.7886 
 384   0.0000       0.913971        24.8704 
 385   0.0000       0.918321        24.9888 
 386   0.0000       0.919072        25.0092 
 387   0.0000       0.928786        25.2735 
 388   0.0000       0.933582        25.4041 
 389   0.0000       0.944960        25.7137 
 390   0.0000       0.950595        25.8670 
 391   0.0000       0.953618        25.9493 
 392   0.0000       0.958510        26.0824 
 393   0.0000       0.966476        26.2992 
 394   0.0000       0.985170        26.8078 
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 1056   0.0000       4.003532       108.9417 
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 1188   0.0000       4.769534       129.7856 
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 1207   0.0000       4.942052       134.4801 
 1208   0.0000       4.981729       135.5597 
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 1210   0.0000       4.996941       135.9737 
 1211   0.0000       5.011963       136.3824 
 1212   0.0000       5.033438       136.9668 
 1213   0.0000       5.045715       137.3009 
 1214   0.0000       5.059323       137.6712 
 1215   0.0000       5.069439       137.9464 
 1216   0.0000       5.072441       138.0281 
 1217   0.0000       5.077605       138.1687 
 1218   0.0000       5.089170       138.4834 
 1219   0.0000       5.097810       138.7185 
 1220   0.0000       5.109653       139.0407 
 1221   0.0000       5.121676       139.3679 
 1222   0.0000       5.140645       139.8841 
 1223   0.0000       5.155242       140.2813 
 1224   0.0000       5.159855       140.4068 
 1225   0.0000       5.177436       140.8852 
 1226   0.0000       5.193215       141.3146 
 1227   0.0000       5.195895       141.3875 
 1228   0.0000       5.210867       141.7949 
 1229   0.0000       5.216845       141.9576 
 1230   0.0000       5.219788       142.0376 
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 1232   0.0000       5.242038       142.6431 
 1233   0.0000       5.252668       142.9324 
 1234   0.0000       5.256360       143.0328 
 1235   0.0000       5.258462       143.0900 
 1236   0.0000       5.263886       143.2376 
 1237   0.0000       5.282648       143.7482 
 1238   0.0000       5.285527       143.8265 
 1239   0.0000       5.291442       143.9875 
 1240   0.0000       5.295621       144.1012 
 1241   0.0000       5.303906       144.3266 
 1242   0.0000       5.306567       144.3990 
 1243   0.0000       5.309994       144.4923 
 1244   0.0000       5.317907       144.7076 
 1245   0.0000       5.327412       144.9663 
 1246   0.0000       5.329410       145.0206 
 1247   0.0000       5.340976       145.3354 
 1248   0.0000       5.353916       145.6875 
 1249   0.0000       5.359321       145.8345 
 1250   0.0000       5.373496       146.2203 
 1251   0.0000       5.391832       146.7192 
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 1253   0.0000       5.412924       147.2932 
 1254   0.0000       5.416994       147.4039 
 1255   0.0000       5.421417       147.5243 
 1256   0.0000       5.427029       147.6770 
 1257   0.0000       5.431006       147.7852 
 1258   0.0000       5.455985       148.4649 
 1259   0.0000       5.497803       149.6028 
 1260   0.0000      23.274382       633.3281 
 1261   0.0000      23.301627       634.0695 
 1262   0.0000      23.310843       634.3203 
 1263   0.0000      23.326142       634.7366 
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 1265   0.0000      23.365620       635.8109 
 1266   0.0000      23.477684       638.8603 
 1267   0.0000      23.523765       640.1142 
 1268   0.0000      23.530603       640.3003 
 1269   0.0000      23.533471       640.3783 
 1270   0.0000      23.558794       641.0674 
 1271   0.0000      23.565410       641.2474 
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 1273   0.0000      23.592864       641.9945 
 1274   0.0000      23.600004       642.1888 
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 1276   0.0000      23.613023       642.5430 
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 1280   0.0000      23.651338       643.5856 
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 1282   0.0000      23.672979       644.1745 
 1283   0.0000      23.680678       644.3840 
 1284   0.0000      23.692086       644.6944 
 1285   0.0000      23.696272       644.8083 
 1286   0.0000      23.705953       645.0718 
 1287   0.0000      23.724347       645.5723 
 1288   0.0000      23.757667       646.4790 
 1289   0.0000      23.770789       646.8361 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.162146
   1 C :   -0.116400
   2 C :   -0.151433
   3 C :   -0.180631
   4 C :   -0.166165
   5 H :    0.081012
   6 H :    0.077336
   7 H :    0.072227
   8 H :    0.079043
   9 H :    0.084062
  10 H :    0.076626
  11 H :    0.082102
  12 H :    0.076400
  13 H :    0.058982
  14 H :    0.088861
  15 C :   -0.160470
  16 C :   -0.184988
  17 C :   -0.165644
  18 C :   -0.180997
  19 C :   -0.135287
  20 H :    0.087471
  21 H :    0.073994
  22 H :    0.088459
  23 H :    0.089418
  24 H :    0.092598
  25 H :    0.066332
  26 H :    0.093549
  27 H :    0.081009
  28 H :    0.083173
  29 H :    0.071932
  30 C :   -0.125726
  31 C :   -0.189220
  32 C :   -0.168811
  33 C :   -0.156455
  34 C :   -0.184743
  35 H :    0.083831
  36 H :    0.078017
  37 H :    0.087607
  38 H :    0.072555
  39 H :    0.080552
  40 H :    0.095915
  41 H :    0.084541
  42 H :    0.086594
  43 H :    0.093849
  44 H :    0.061572
  45 C :   -0.187944
  46 C :   -0.188930
  47 C :   -0.176790
  48 C :   -0.126584
  49 C :   -0.132044
  50 H :    0.090121
  51 H :    0.066496
  52 H :    0.089334
  53 H :    0.089050
  54 H :    0.076684
  55 H :    0.074540
  56 H :    0.100873
  57 H :    0.050970
  58 H :    0.082521
  59 H :    0.089415
  60 C :   -0.207339
  61 C :   -0.178413
  62 C :   -0.170852
  63 C :   -0.167438
  64 C :   -0.161483
  65 H :    0.081641
  66 H :    0.094328
  67 H :    0.087882
  68 H :    0.090234
  69 H :    0.089857
  70 H :    0.090607
  71 H :    0.087993
  72 H :    0.086977
  73 H :    0.086064
  74 H :    0.091579
  75 C :   -0.173572
  76 C :   -0.146433
  77 C :   -0.139471
  78 C :   -0.182631
  79 C :   -0.193836
  80 H :    0.087558
  81 H :    0.082926
  82 H :    0.087510
  83 H :    0.084392
  84 H :    0.089724
  85 H :    0.073423
  86 H :    0.073676
  87 H :    0.090988
  88 H :    0.076366
  89 H :    0.089528
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234441
   1 C :   -0.237417
   2 C :   -0.251405
   3 C :   -0.249225
   4 C :   -0.258881
   5 H :    0.109691
   6 H :    0.123152
   7 H :    0.121115
   8 H :    0.122811
   9 H :    0.125303
  10 H :    0.129771
  11 H :    0.115542
  12 H :    0.129626
  13 H :    0.129602
  14 H :    0.122606
  15 C :   -0.245279
  16 C :   -0.244721
  17 C :   -0.243747
  18 C :   -0.245449
  19 C :   -0.236412
  20 H :    0.119231
  21 H :    0.119449
  22 H :    0.130888
  23 H :    0.116344
  24 H :    0.125323
  25 H :    0.123944
  26 H :    0.120295
  27 H :    0.129646
  28 H :    0.114606
  29 H :    0.112856
  30 C :   -0.259795
  31 C :   -0.241448
  32 C :   -0.227812
  33 C :   -0.248016
  34 C :   -0.258037
  35 H :    0.123723
  36 H :    0.127389
  37 H :    0.120513
  38 H :    0.118495
  39 H :    0.123869
  40 H :    0.109617
  41 H :    0.127742
  42 H :    0.120413
  43 H :    0.126604
  44 H :    0.137828
  45 C :   -0.242939
  46 C :   -0.242881
  47 C :   -0.251651
  48 C :   -0.226385
  49 C :   -0.244055
  50 H :    0.120905
  51 H :    0.128250
  52 H :    0.124351
  53 H :    0.122224
  54 H :    0.121389
  55 H :    0.117598
  56 H :    0.114290
  57 H :    0.129408
  58 H :    0.118732
  59 H :    0.117899
  60 C :   -0.247351
  61 C :   -0.236309
  62 C :   -0.228186
  63 C :   -0.236494
  64 C :   -0.230383
  65 H :    0.122890
  66 H :    0.118874
  67 H :    0.120463
  68 H :    0.115836
  69 H :    0.111100
  70 H :    0.120824
  71 H :    0.117922
  72 H :    0.115259
  73 H :    0.116946
  74 H :    0.113729
  75 C :   -0.222592
  76 C :   -0.237716
  77 C :   -0.243141
  78 C :   -0.237477
  79 C :   -0.235282
  80 H :    0.113748
  81 H :    0.112691
  82 H :    0.118470
  83 H :    0.130700
  84 H :    0.124083
  85 H :    0.113600
  86 H :    0.125350
  87 H :    0.115655
  88 H :    0.117907
  89 H :    0.105840

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760884  s :     2.760884
      pz      :     1.020844  p :     3.024899
      px      :     0.997446
      py      :     1.006609
      dz2     :     0.052548  d :     0.405633
      dxz     :     0.097549
      dyz     :     0.084581
      dx2y2   :     0.088244
      dxy     :     0.082711
      f0      :     0.005534  f :     0.043025
      f+1     :     0.005371
      f-1     :     0.005944
      f+2     :     0.005754
      f-2     :     0.005384
      f+3     :     0.008256
      f-3     :     0.006782
  1 C s       :     2.756193  s :     2.756193
      pz      :     1.007965  p :     3.021807
      px      :     1.011742
      py      :     1.002099
      dz2     :     0.104965  d :     0.414554
      dxz     :     0.062333
      dyz     :     0.053055
      dx2y2   :     0.074658
      dxy     :     0.119544
      f0      :     0.003906  f :     0.044863
      f+1     :     0.005716
      f-1     :     0.004763
      f+2     :     0.008416
      f-2     :     0.008020
      f+3     :     0.007049
      f-3     :     0.006994
  2 C s       :     2.762643  s :     2.762643
      pz      :     1.004502  p :     3.016252
      px      :     1.014913
      py      :     0.996837
      dz2     :     0.053423  d :     0.426369
      dxz     :     0.099462
      dyz     :     0.096459
      dx2y2   :     0.099534
      dxy     :     0.077491
      f0      :     0.004072  f :     0.046141
      f+1     :     0.009379
      f-1     :     0.005024
      f+2     :     0.006535
      f-2     :     0.004953
      f+3     :     0.006727
      f-3     :     0.009450
  3 C s       :     2.761934  s :     2.761934
      pz      :     1.014254  p :     3.019253
      px      :     0.991765
      py      :     1.013234
      dz2     :     0.072845  d :     0.423297
      dxz     :     0.083682
      dyz     :     0.072706
      dx2y2   :     0.086611
      dxy     :     0.107452
      f0      :     0.004669  f :     0.044742
      f+1     :     0.004070
      f-1     :     0.006661
      f+2     :     0.004458
      f-2     :     0.008612
      f+3     :     0.007216
      f-3     :     0.009056
  4 C s       :     2.763040  s :     2.763040
      pz      :     1.000034  p :     3.018546
      px      :     1.020005
      py      :     0.998507
      dz2     :     0.101225  d :     0.432051
      dxz     :     0.085076
      dyz     :     0.038968
      dx2y2   :     0.115473
      dxy     :     0.091309
      f0      :     0.005387  f :     0.045244
      f+1     :     0.006999
      f-1     :     0.003389
      f+2     :     0.004951
      f-2     :     0.008672
      f+3     :     0.009054
      f-3     :     0.006792
  5 H s       :     0.823175  s :     0.823175
      pz      :     0.024258  p :     0.067134
      px      :     0.017380
      py      :     0.025496
  6 H s       :     0.821705  s :     0.821705
      pz      :     0.017716  p :     0.055143
      px      :     0.024292
      py      :     0.013135
  7 H s       :     0.814371  s :     0.814371
      pz      :     0.015166  p :     0.064513
      px      :     0.024604
      py      :     0.024744
  8 H s       :     0.816513  s :     0.816513
      pz      :     0.032835  p :     0.060676
      px      :     0.013430
      py      :     0.014411
  9 H s       :     0.820894  s :     0.820894
      pz      :     0.017311  p :     0.053803
      px      :     0.011206
      py      :     0.025286
 10 H s       :     0.815604  s :     0.815604
      pz      :     0.023727  p :     0.054626
      px      :     0.019373
      py      :     0.011526
 11 H s       :     0.819354  s :     0.819354
      pz      :     0.032876  p :     0.065104
      px      :     0.016625
      py      :     0.015603
 12 H s       :     0.822681  s :     0.822681
      pz      :     0.013394  p :     0.047693
      px      :     0.021115
      py      :     0.013185
 13 H s       :     0.818054  s :     0.818054
      pz      :     0.028799  p :     0.052344
      px      :     0.012425
      py      :     0.011120
 14 H s       :     0.820502  s :     0.820502
      pz      :     0.013304  p :     0.056892
      px      :     0.012143
      py      :     0.031444
 15 C s       :     2.780393  s :     2.780393
      pz      :     1.014698  p :     3.023568
      px      :     1.007575
      py      :     1.001295
      dz2     :     0.097656  d :     0.402237
      dxz     :     0.080986
      dyz     :     0.038331
      dx2y2   :     0.090598
      dxy     :     0.094666
      f0      :     0.004245  f :     0.039081
      f+1     :     0.005038
      f-1     :     0.004818
      f+2     :     0.007259
      f-2     :     0.004433
      f+3     :     0.006005
      f-3     :     0.007282
 16 C s       :     2.787001  s :     2.787001
      pz      :     1.009726  p :     3.026337
      px      :     1.013744
      py      :     1.002867
      dz2     :     0.052273  d :     0.392443
      dxz     :     0.082835
      dyz     :     0.078511
      dx2y2   :     0.093666
      dxy     :     0.085159
      f0      :     0.003870  f :     0.038940
      f+1     :     0.004472
      f-1     :     0.003896
      f+2     :     0.006404
      f-2     :     0.004316
      f+3     :     0.007941
      f-3     :     0.008040
 17 C s       :     2.781951  s :     2.781951
      pz      :     1.020291  p :     3.029451
      px      :     1.003779
      py      :     1.005381
      dz2     :     0.039834  d :     0.393665
      dxz     :     0.100381
      dyz     :     0.077691
      dx2y2   :     0.090099
      dxy     :     0.085659
      f0      :     0.002733  f :     0.038679
      f+1     :     0.006390
      f-1     :     0.005410
      f+2     :     0.004631
      f-2     :     0.004860
      f+3     :     0.008807
      f-3     :     0.005849
 18 C s       :     2.776966  s :     2.776966
      pz      :     1.002808  p :     3.030581
      px      :     1.010823
      py      :     1.016950
      dz2     :     0.096551  d :     0.396091
      dxz     :     0.064135
      dyz     :     0.044625
      dx2y2   :     0.099369
      dxy     :     0.091411
      f0      :     0.006259  f :     0.041811
      f+1     :     0.003953
      f-1     :     0.001742
      f+2     :     0.006266
      f-2     :     0.008170
      f+3     :     0.008432
      f-3     :     0.006989
 19 C s       :     2.769138  s :     2.769138
      pz      :     1.020520  p :     3.031644
      px      :     1.000233
      py      :     1.010891
      dz2     :     0.070738  d :     0.395756
      dxz     :     0.068958
      dyz     :     0.085541
      dx2y2   :     0.084788
      dxy     :     0.085732
      f0      :     0.004305  f :     0.039874
      f+1     :     0.004286
      f-1     :     0.007428
      f+2     :     0.004369
      f-2     :     0.006006
      f+3     :     0.005303
      f-3     :     0.008178
 20 H s       :     0.824782  s :     0.824782
      pz      :     0.012114  p :     0.055988
      px      :     0.014200
      py      :     0.029674
 21 H s       :     0.820732  s :     0.820732
      pz      :     0.030925  p :     0.059819
      px      :     0.013821
      py      :     0.015074
 22 H s       :     0.820759  s :     0.820759
      pz      :     0.026590  p :     0.048353
      px      :     0.012125
      py      :     0.009639
 23 H s       :     0.823401  s :     0.823401
      pz      :     0.020740  p :     0.060255
      px      :     0.015718
      py      :     0.023797
 24 H s       :     0.817158  s :     0.817158
      pz      :     0.022566  p :     0.057519
      px      :     0.015707
      py      :     0.019246
 25 H s       :     0.819559  s :     0.819559
      pz      :     0.024532  p :     0.056496
      px      :     0.020505
      py      :     0.011459
 26 H s       :     0.818960  s :     0.818960
      pz      :     0.016305  p :     0.060746
      px      :     0.014545
      py      :     0.029896
 27 H s       :     0.816907  s :     0.816907
      pz      :     0.031906  p :     0.053447
      px      :     0.010907
      py      :     0.010634
 28 H s       :     0.823995  s :     0.823995
      pz      :     0.017320  p :     0.061399
      px      :     0.028779
      py      :     0.015300
 29 H s       :     0.821208  s :     0.821208
      pz      :     0.030254  p :     0.065936
      px      :     0.016241
      py      :     0.019441
 30 C s       :     2.763641  s :     2.763641
      pz      :     1.001313  p :     3.032069
      px      :     1.013244
      py      :     1.017512
      dz2     :     0.096170  d :     0.419581
      dxz     :     0.104115
      dyz     :     0.038874
      dx2y2   :     0.098477
      dxy     :     0.081945
      f0      :     0.005347  f :     0.044503
      f+1     :     0.006766
      f-1     :     0.005875
      f+2     :     0.004280
      f-2     :     0.009070
      f+3     :     0.008246
      f-3     :     0.004919
 31 C s       :     2.780182  s :     2.780182
      pz      :     0.991778  p :     3.018869
      px      :     1.010473
      py      :     1.016618
      dz2     :     0.081708  d :     0.401551
      dxz     :     0.072969
      dyz     :     0.100446
      dx2y2   :     0.067692
      dxy     :     0.078736
      f0      :     0.007916  f :     0.040846
      f+1     :     0.006947
      f-1     :     0.004470
      f+2     :     0.006094
      f-2     :     0.004196
      f+3     :     0.006220
      f-3     :     0.005003
 32 C s       :     2.775529  s :     2.775529
      pz      :     1.002550  p :     3.034837
      px      :     1.008462
      py      :     1.023825
      dz2     :     0.088025  d :     0.378999
      dxz     :     0.106178
      dyz     :     0.051551
      dx2y2   :     0.087142
      dxy     :     0.046104
      f0      :     0.006338  f :     0.038447
      f+1     :     0.007280
      f-1     :     0.006246
      f+2     :     0.003729
      f-2     :     0.005939
      f+3     :     0.002893
      f-3     :     0.006021
 33 C s       :     2.772735  s :     2.772735
      pz      :     1.005920  p :     3.024535
      px      :     1.006410
      py      :     1.012205
      dz2     :     0.070848  d :     0.408328
      dxz     :     0.090980
      dyz     :     0.092038
      dx2y2   :     0.075006
      dxy     :     0.079457
      f0      :     0.005593  f :     0.042418
      f+1     :     0.008970
      f-1     :     0.004731
      f+2     :     0.006861
      f-2     :     0.004951
      f+3     :     0.007265
      f-3     :     0.004045
 34 C s       :     2.781056  s :     2.781056
      pz      :     1.016890  p :     3.011195
      px      :     0.995370
      py      :     0.998935
      dz2     :     0.092368  d :     0.422220
      dxz     :     0.103247
      dyz     :     0.078762
      dx2y2   :     0.042502
      dxy     :     0.105341
      f0      :     0.009439  f :     0.043566
      f+1     :     0.007034
      f-1     :     0.003375
      f+2     :     0.009600
      f-2     :     0.005995
      f+3     :     0.004325
      f-3     :     0.003797
 35 H s       :     0.815174  s :     0.815174
      pz      :     0.012893  p :     0.061102
      px      :     0.015524
      py      :     0.032685
 36 H s       :     0.815053  s :     0.815053
      pz      :     0.028161  p :     0.057558
      px      :     0.016203
      py      :     0.013194
 37 H s       :     0.823934  s :     0.823934
      pz      :     0.020989  p :     0.055553
      px      :     0.011662
      py      :     0.022902
 38 H s       :     0.825328  s :     0.825328
      pz      :     0.012601  p :     0.056177
      px      :     0.023959
      py      :     0.019618
 39 H s       :     0.818426  s :     0.818426
      pz      :     0.012583  p :     0.057705
      px      :     0.012477
      py      :     0.032645
 40 H s       :     0.824638  s :     0.824638
      pz      :     0.020056  p :     0.065744
      px      :     0.028259
      py      :     0.017429
 41 H s       :     0.817210  s :     0.817210
      pz      :     0.013081  p :     0.055048
      px      :     0.015246
      py      :     0.026721
 42 H s       :     0.822503  s :     0.822503
      pz      :     0.024172  p :     0.057085
      px      :     0.011739
      py      :     0.021174
 43 H s       :     0.823249  s :     0.823249
      pz      :     0.011125  p :     0.050147
      px      :     0.021583
      py      :     0.017440
 44 H s       :     0.814472  s :     0.814472
      pz      :     0.012289  p :     0.047700
      px      :     0.012284
      py      :     0.023127
 45 C s       :     2.785505  s :     2.785505
      pz      :     1.007744  p :     3.023797
      px      :     1.001786
      py      :     1.014266
      dz2     :     0.088737  d :     0.394096
      dxz     :     0.039467
      dyz     :     0.089613
      dx2y2   :     0.090445
      dxy     :     0.085834
      f0      :     0.003972  f :     0.039542
      f+1     :     0.004608
      f-1     :     0.005571
      f+2     :     0.007799
      f-2     :     0.005118
      f+3     :     0.006825
      f-3     :     0.005649
 46 C s       :     2.788222  s :     2.788222
      pz      :     1.013016  p :     3.025623
      px      :     1.009788
      py      :     1.002820
      dz2     :     0.066354  d :     0.390093
      dxz     :     0.080260
      dyz     :     0.095477
      dx2y2   :     0.056404
      dxy     :     0.091598
      f0      :     0.007728  f :     0.038942
      f+1     :     0.002874
      f-1     :     0.005712
      f+2     :     0.006397
      f-2     :     0.006196
      f+3     :     0.004624
      f-3     :     0.005411
 47 C s       :     2.780415  s :     2.780415
      pz      :     1.007325  p :     3.029215
      px      :     1.015306
      py      :     1.006584
      dz2     :     0.083342  d :     0.402354
      dxz     :     0.069975
      dyz     :     0.087450
      dx2y2   :     0.099720
      dxy     :     0.061866
      f0      :     0.003523  f :     0.039666
      f+1     :     0.005029
      f-1     :     0.007822
      f+2     :     0.005506
      f-2     :     0.006697
      f+3     :     0.007395
      f-3     :     0.003693
 48 C s       :     2.785904  s :     2.785904
      pz      :     1.010661  p :     3.024998
      px      :     1.008149
      py      :     1.006188
      dz2     :     0.052635  d :     0.377343
      dxz     :     0.081777
      dyz     :     0.100379
      dx2y2   :     0.088291
      dxy     :     0.054262
      f0      :     0.005823  f :     0.038141
      f+1     :     0.004075
      f-1     :     0.006082
      f+2     :     0.005841
      f-2     :     0.005241
      f+3     :     0.005891
      f-3     :     0.005187
 49 C s       :     2.765676  s :     2.765676
      pz      :     1.013714  p :     3.036556
      px      :     1.013962
      py      :     1.008880
      dz2     :     0.067108  d :     0.400889
      dxz     :     0.056794
      dyz     :     0.102007
      dx2y2   :     0.098587
      dxy     :     0.076394
      f0      :     0.004156  f :     0.040935
      f+1     :     0.004874
      f-1     :     0.006808
      f+2     :     0.006578
      f-2     :     0.004670
      f+3     :     0.007932
      f-3     :     0.005917
 50 H s       :     0.821944  s :     0.821944
      pz      :     0.030175  p :     0.057151
      px      :     0.013479
      py      :     0.013498
 51 H s       :     0.820384  s :     0.820384
      pz      :     0.011138  p :     0.051366
      px      :     0.028111
      py      :     0.012118
 52 H s       :     0.821230  s :     0.821230
      pz      :     0.016272  p :     0.054419
      px      :     0.016865
      py      :     0.021282
 53 H s       :     0.823305  s :     0.823305
      pz      :     0.014255  p :     0.054471
      px      :     0.025054
      py      :     0.015162
 54 H s       :     0.822581  s :     0.822581
      pz      :     0.027427  p :     0.056030
      px      :     0.016866
      py      :     0.011737
 55 H s       :     0.822151  s :     0.822151
      pz      :     0.013750  p :     0.060252
      px      :     0.033545
      py      :     0.012957
 56 H s       :     0.823532  s :     0.823532
      pz      :     0.023685  p :     0.062178
      px      :     0.013546
      py      :     0.024947
 57 H s       :     0.813592  s :     0.813592
      pz      :     0.016417  p :     0.057000
      px      :     0.027794
      py      :     0.012789
 58 H s       :     0.818979  s :     0.818979
      pz      :     0.016550  p :     0.062289
      px      :     0.031181
      py      :     0.014558
 59 H s       :     0.819970  s :     0.819970
      pz      :     0.027518  p :     0.062131
      px      :     0.014838
      py      :     0.019775
 60 C s       :     2.808272  s :     2.808272
      pz      :     1.006710  p :     3.026828
      px      :     1.011253
      py      :     1.008865
      dz2     :     0.101004  d :     0.376655
      dxz     :     0.032580
      dyz     :     0.075539
      dx2y2   :     0.087460
      dxy     :     0.080072
      f0      :     0.003501  f :     0.035596
      f+1     :     0.003876
      f-1     :     0.005767
      f+2     :     0.004288
      f-2     :     0.007003
      f+3     :     0.005021
      f-3     :     0.006140
 61 C s       :     2.803989  s :     2.803989
      pz      :     1.017543  p :     3.034355
      px      :     1.002208
      py      :     1.014604
      dz2     :     0.048905  d :     0.363341
      dxz     :     0.074714
      dyz     :     0.096617
      dx2y2   :     0.079628
      dxy     :     0.063478
      f0      :     0.005369  f :     0.034624
      f+1     :     0.003104
      f-1     :     0.006095
      f+2     :     0.004838
      f-2     :     0.004664
      f+3     :     0.004503
      f-3     :     0.006051
 62 C s       :     2.793636  s :     2.793636
      pz      :     1.020602  p :     3.035044
      px      :     1.003248
      py      :     1.011194
      dz2     :     0.093349  d :     0.364378
      dxz     :     0.051178
      dyz     :     0.051231
      dx2y2   :     0.067519
      dxy     :     0.101101
      f0      :     0.004652  f :     0.035129
      f+1     :     0.003818
      f-1     :     0.003277
      f+2     :     0.006552
      f-2     :     0.005650
      f+3     :     0.005135
      f-3     :     0.006046
 63 C s       :     2.786721  s :     2.786721
      pz      :     1.016321  p :     3.039310
      px      :     1.016517
      py      :     1.006472
      dz2     :     0.050442  d :     0.373577
      dxz     :     0.075472
      dyz     :     0.088071
      dx2y2   :     0.089338
      dxy     :     0.070253
      f0      :     0.003319  f :     0.036886
      f+1     :     0.003859
      f-1     :     0.006998
      f+2     :     0.005850
      f-2     :     0.003680
      f+3     :     0.007213
      f-3     :     0.005966
 64 C s       :     2.799047  s :     2.799047
      pz      :     1.019122  p :     3.033634
      px      :     1.009127
      py      :     1.005385
      dz2     :     0.042535  d :     0.363371
      dxz     :     0.077120
      dyz     :     0.096247
      dx2y2   :     0.056616
      dxy     :     0.090853
      f0      :     0.003408  f :     0.034331
      f+1     :     0.005842
      f-1     :     0.004714
      f+2     :     0.003359
      f-2     :     0.005540
      f+3     :     0.006348
      f-3     :     0.005120
 65 H s       :     0.826901  s :     0.826901
      pz      :     0.028720  p :     0.050209
      px      :     0.011412
      py      :     0.010077
 66 H s       :     0.826105  s :     0.826105
      pz      :     0.010938  p :     0.055020
      px      :     0.031345
      py      :     0.012737
 67 H s       :     0.827691  s :     0.827691
      pz      :     0.013947  p :     0.051846
      px      :     0.025766
      py      :     0.012132
 68 H s       :     0.822247  s :     0.822247
      pz      :     0.023597  p :     0.061918
      px      :     0.014022
      py      :     0.024299
 69 H s       :     0.825837  s :     0.825837
      pz      :     0.035332  p :     0.063063
      px      :     0.014240
      py      :     0.013491
 70 H s       :     0.822090  s :     0.822090
      pz      :     0.013095  p :     0.057086
      px      :     0.021323
      py      :     0.022667
 71 H s       :     0.824616  s :     0.824616
      pz      :     0.027239  p :     0.057462
      px      :     0.012596
      py      :     0.017627
 72 H s       :     0.821230  s :     0.821230
      pz      :     0.020143  p :     0.063511
      px      :     0.029000
      py      :     0.014367
 73 H s       :     0.824783  s :     0.824783
      pz      :     0.019700  p :     0.058270
      px      :     0.017931
      py      :     0.020639
 74 H s       :     0.825987  s :     0.825987
      pz      :     0.025610  p :     0.060284
      px      :     0.016097
      py      :     0.018577
 75 C s       :     2.794483  s :     2.794483
      pz      :     1.012948  p :     3.034082
      px      :     1.025439
      py      :     0.995696
      dz2     :     0.055296  d :     0.359183
      dxz     :     0.070940
      dyz     :     0.093820
      dx2y2   :     0.080593
      dxy     :     0.058534
      f0      :     0.006675  f :     0.034844
      f+1     :     0.003429
      f-1     :     0.004433
      f+2     :     0.004758
      f-2     :     0.005998
      f+3     :     0.004828
      f-3     :     0.004723
 76 C s       :     2.787827  s :     2.787827
      pz      :     1.008029  p :     3.021378
      px      :     1.014682
      py      :     0.998667
      dz2     :     0.068097  d :     0.390211
      dxz     :     0.081610
      dyz     :     0.083825
      dx2y2   :     0.097593
      dxy     :     0.059087
      f0      :     0.003635  f :     0.038301
      f+1     :     0.004695
      f-1     :     0.007669
      f+2     :     0.006389
      f-2     :     0.005409
      f+3     :     0.006033
      f-3     :     0.004470
 77 C s       :     2.770100  s :     2.770100
      pz      :     1.015832  p :     3.035807
      px      :     1.011731
      py      :     1.008244
      dz2     :     0.058599  d :     0.396453
      dxz     :     0.092523
      dyz     :     0.095314
      dx2y2   :     0.055045
      dxy     :     0.094972
      f0      :     0.006883  f :     0.040782
      f+1     :     0.003869
      f-1     :     0.005851
      f+2     :     0.006405
      f-2     :     0.006482
      f+3     :     0.005698
      f-3     :     0.005594
 78 C s       :     2.791533  s :     2.791533
      pz      :     1.003397  p :     3.021466
      px      :     1.018014
      py      :     1.000055
      dz2     :     0.084969  d :     0.387170
      dxz     :     0.041109
      dyz     :     0.080991
      dx2y2   :     0.110206
      dxy     :     0.069894
      f0      :     0.004458  f :     0.037308
      f+1     :     0.003769
      f-1     :     0.005457
      f+2     :     0.006028
      f-2     :     0.004691
      f+3     :     0.007789
      f-3     :     0.005116
 79 C s       :     2.790003  s :     2.790003
      pz      :     1.004336  p :     3.036557
      px      :     1.025711
      py      :     1.006509
      dz2     :     0.095435  d :     0.371922
      dxz     :     0.062966
      dyz     :     0.059825
      dx2y2   :     0.060583
      dxy     :     0.093113
      f0      :     0.004422  f :     0.036801
      f+1     :     0.005951
      f-1     :     0.005264
      f+2     :     0.006731
      f-2     :     0.003668
      f+3     :     0.004597
      f-3     :     0.006166
 80 H s       :     0.824443  s :     0.824443
      pz      :     0.019313  p :     0.061809
      px      :     0.016381
      py      :     0.026115
 81 H s       :     0.824434  s :     0.824434
      pz      :     0.017840  p :     0.062875
      px      :     0.030503
      py      :     0.014533
 82 H s       :     0.822011  s :     0.822011
      pz      :     0.013691  p :     0.059519
      px      :     0.032403
      py      :     0.013425
 83 H s       :     0.816968  s :     0.816968
      pz      :     0.023836  p :     0.052332
      px      :     0.017918
      py      :     0.010578
 84 H s       :     0.819001  s :     0.819001
      pz      :     0.019642  p :     0.056916
      px      :     0.021928
      py      :     0.015346
 85 H s       :     0.820792  s :     0.820792
      pz      :     0.018895  p :     0.065608
      px      :     0.021945
      py      :     0.024768
 86 H s       :     0.821936  s :     0.821936
      pz      :     0.029580  p :     0.052714
      px      :     0.010490
      py      :     0.012644
 87 H s       :     0.823133  s :     0.823133
      pz      :     0.014176  p :     0.061212
      px      :     0.033971
      py      :     0.013065
 88 H s       :     0.826640  s :     0.826640
      pz      :     0.028535  p :     0.055453
      px      :     0.015154
      py      :     0.011765
 89 H s       :     0.828063  s :     0.828063
      pz      :     0.015110  p :     0.066097
      px      :     0.025593
      py      :     0.025394


                      *****************************
                      * 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      6.1621     6.0000    -0.1621     3.9029     3.9029    -0.0000
  1 C      6.1164     6.0000    -0.1164     3.8883     3.8883    -0.0000
  2 C      6.1514     6.0000    -0.1514     3.9086     3.9086    -0.0000
  3 C      6.1806     6.0000    -0.1806     3.9057     3.9057    -0.0000
  4 C      6.1662     6.0000    -0.1662     3.8697     3.8697    -0.0000
  5 H      0.9190     1.0000     0.0810     0.9812     0.9812    -0.0000
  6 H      0.9227     1.0000     0.0773     0.9762     0.9762    -0.0000
  7 H      0.9278     1.0000     0.0722     0.9828     0.9828    -0.0000
  8 H      0.9210     1.0000     0.0790     0.9761     0.9761    -0.0000
  9 H      0.9159     1.0000     0.0841     0.9730     0.9730     0.0000
 10 H      0.9234     1.0000     0.0766     0.9780     0.9780     0.0000
 11 H      0.9179     1.0000     0.0821     0.9780     0.9780    -0.0000
 12 H      0.9236     1.0000     0.0764     0.9722     0.9722    -0.0000
 13 H      0.9410     1.0000     0.0590     0.9805     0.9805     0.0000
 14 H      0.9111     1.0000     0.0889     0.9747     0.9747    -0.0000
 15 C      6.1605     6.0000    -0.1605     3.8846     3.8846    -0.0000
 16 C      6.1850     6.0000    -0.1850     3.9064     3.9064    -0.0000
 17 C      6.1656     6.0000    -0.1656     3.8794     3.8794    -0.0000
 18 C      6.1810     6.0000    -0.1810     3.9051     3.9051    -0.0000
 19 C      6.1353     6.0000    -0.1353     3.9000     3.9000     0.0000
 20 H      0.9125     1.0000     0.0875     0.9752     0.9752    -0.0000
 21 H      0.9260     1.0000     0.0740     0.9750     0.9750     0.0000
 22 H      0.9115     1.0000     0.0885     0.9742     0.9742    -0.0000
 23 H      0.9106     1.0000     0.0894     0.9729     0.9729     0.0000
 24 H      0.9074     1.0000     0.0926     0.9761     0.9761     0.0000
 25 H      0.9337     1.0000     0.0663     0.9818     0.9818     0.0000
 26 H      0.9065     1.0000     0.0935     0.9767     0.9767     0.0000
 27 H      0.9190     1.0000     0.0810     0.9733     0.9733    -0.0000
 28 H      0.9168     1.0000     0.0832     0.9767     0.9767     0.0000
 29 H      0.9281     1.0000     0.0719     0.9786     0.9786     0.0000
 30 C      6.1257     6.0000    -0.1257     3.8659     3.8659     0.0000
 31 C      6.1892     6.0000    -0.1892     3.9096     3.9096    -0.0000
 32 C      6.1688     6.0000    -0.1688     3.8906     3.8906    -0.0000
 33 C      6.1565     6.0000    -0.1565     3.9105     3.9105    -0.0000
 34 C      6.1847     6.0000    -0.1847     3.9088     3.9088     0.0000
 35 H      0.9162     1.0000     0.0838     0.9743     0.9743     0.0000
 36 H      0.9220     1.0000     0.0780     0.9808     0.9808    -0.0000
 37 H      0.9124     1.0000     0.0876     0.9721     0.9721    -0.0000
 38 H      0.9274     1.0000     0.0726     0.9775     0.9775     0.0000
 39 H      0.9194     1.0000     0.0806     0.9752     0.9752     0.0000
 40 H      0.9041     1.0000     0.0959     0.9825     0.9825    -0.0000
 41 H      0.9155     1.0000     0.0845     0.9740     0.9740    -0.0000
 42 H      0.9134     1.0000     0.0866     0.9697     0.9697    -0.0000
 43 H      0.9062     1.0000     0.0938     0.9694     0.9694    -0.0000
 44 H      0.9384     1.0000     0.0616     0.9810     0.9810    -0.0000
 45 C      6.1879     6.0000    -0.1879     3.8861     3.8861     0.0000
 46 C      6.1889     6.0000    -0.1889     3.9237     3.9237    -0.0000
 47 C      6.1768     6.0000    -0.1768     3.8755     3.8755     0.0000
 48 C      6.1266     6.0000    -0.1266     3.8924     3.8924    -0.0000
 49 C      6.1320     6.0000    -0.1320     3.9289     3.9289    -0.0000
 50 H      0.9099     1.0000     0.0901     0.9734     0.9734     0.0000
 51 H      0.9335     1.0000     0.0665     0.9779     0.9779     0.0000
 52 H      0.9107     1.0000     0.0893     0.9741     0.9741     0.0000
 53 H      0.9109     1.0000     0.0891     0.9730     0.9730     0.0000
 54 H      0.9233     1.0000     0.0767     0.9754     0.9754    -0.0000
 55 H      0.9255     1.0000     0.0745     0.9800     0.9800    -0.0000
 56 H      0.8991     1.0000     0.1009     0.9789     0.9789     0.0000
 57 H      0.9490     1.0000     0.0510     0.9921     0.9921    -0.0000
 58 H      0.9175     1.0000     0.0825     0.9770     0.9770    -0.0000
 59 H      0.9106     1.0000     0.0894     0.9784     0.9784    -0.0000
 60 C      6.2073     6.0000    -0.2073     3.8773     3.8773     0.0000
 61 C      6.1784     6.0000    -0.1784     3.8692     3.8692    -0.0000
 62 C      6.1709     6.0000    -0.1709     3.8770     3.8770     0.0000
 63 C      6.1674     6.0000    -0.1674     3.8915     3.8915     0.0000
 64 C      6.1615     6.0000    -0.1615     3.8789     3.8789     0.0000
 65 H      0.9184     1.0000     0.0816     0.9700     0.9700     0.0000
 66 H      0.9057     1.0000     0.0943     0.9727     0.9727     0.0000
 67 H      0.9121     1.0000     0.0879     0.9745     0.9745    -0.0000
 68 H      0.9098     1.0000     0.0902     0.9744     0.9744    -0.0000
 69 H      0.9101     1.0000     0.0899     0.9794     0.9794     0.0000
 70 H      0.9094     1.0000     0.0906     0.9719     0.9719     0.0000
 71 H      0.9120     1.0000     0.0880     0.9751     0.9751     0.0000
 72 H      0.9130     1.0000     0.0870     0.9745     0.9745     0.0000
 73 H      0.9139     1.0000     0.0861     0.9738     0.9738     0.0000
 74 H      0.9084     1.0000     0.0916     0.9738     0.9738    -0.0000
 75 C      6.1736     6.0000    -0.1736     3.8864     3.8864    -0.0000
 76 C      6.1464     6.0000    -0.1464     3.9039     3.9039     0.0000
 77 C      6.1395     6.0000    -0.1395     3.9160     3.9160    -0.0000
 78 C      6.1826     6.0000    -0.1826     3.8656     3.8656    -0.0000
 79 C      6.1938     6.0000    -0.1938     3.8755     3.8755     0.0000
 80 H      0.9124     1.0000     0.0876     0.9783     0.9783    -0.0000
 81 H      0.9171     1.0000     0.0829     0.9773     0.9773     0.0000
 82 H      0.9125     1.0000     0.0875     0.9790     0.9790    -0.0000
 83 H      0.9156     1.0000     0.0844     0.9764     0.9764    -0.0000
 84 H      0.9103     1.0000     0.0897     0.9743     0.9743     0.0000
 85 H      0.9266     1.0000     0.0734     0.9838     0.9838    -0.0000
 86 H      0.9263     1.0000     0.0737     0.9766     0.9766     0.0000
 87 H      0.9090     1.0000     0.0910     0.9758     0.9758    -0.0000
 88 H      0.9236     1.0000     0.0764     0.9732     0.9732     0.0000
 89 H      0.9105     1.0000     0.0895     0.9773     0.9773     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9717 B(  0-C ,  4-C ) :   0.9598 B(  0-C ,  5-H ) :   0.9942 
B(  0-C ,  6-H ) :   0.9975 B(  1-C ,  2-C ) :   0.9756 B(  1-C ,  7-H ) :   0.9958 
B(  1-C ,  8-H ) :   0.9908 B(  2-C ,  3-C ) :   0.9774 B(  2-C ,  9-H ) :   0.9896 
B(  2-C , 10-H ) :   0.9937 B(  3-C ,  4-C ) :   0.9636 B(  3-C , 11-H ) :   0.9977 
B(  3-C , 12-H ) :   0.9873 B(  4-C , 13-H ) :   1.0031 B(  4-C , 14-H ) :   0.9883 
B( 15-C , 16-C ) :   0.9757 B( 15-C , 19-C ) :   0.9708 B( 15-C , 20-H ) :   0.9877 
B( 15-C , 21-H ) :   0.9949 B( 16-C , 17-C ) :   0.9622 B( 16-C , 22-H ) :   0.9916 
B( 16-C , 23-H ) :   0.9932 B( 17-C , 18-C ) :   0.9736 B( 17-C , 24-H ) :   0.9871 
B( 17-C , 25-H ) :   0.9979 B( 18-C , 19-C ) :   0.9753 B( 18-C , 26-H ) :   0.9869 
B( 18-C , 27-H ) :   0.9962 B( 19-C , 28-H ) :   0.9923 B( 19-C , 29-H ) :   1.0003 
B( 30-C , 31-C ) :   0.9700 B( 30-C , 34-C ) :   0.9703 B( 30-C , 35-H ) :   0.9892 
B( 30-C , 36-H ) :   0.9852 B( 31-C , 32-C ) :   0.9722 B( 31-C , 37-H ) :   0.9914 
B( 31-C , 38-H ) :   0.9945 B( 32-C , 33-C ) :   0.9681 B( 32-C , 39-H ) :   0.9944 
B( 32-C , 40-H ) :   0.9885 B( 33-C , 34-C ) :   0.9862 B( 33-C , 41-H ) :   0.9900 
B( 33-C , 42-H ) :   0.9893 B( 34-C , 43-H ) :   0.9797 B( 34-C , 44-H ) :   0.9973 
B( 45-C , 46-C ) :   0.9761 B( 45-C , 49-C ) :   0.9666 B( 45-C , 50-H ) :   0.9851 
B( 45-C , 51-H ) :   0.9984 B( 46-C , 47-C ) :   0.9758 B( 46-C , 52-H ) :   0.9923 
B( 46-C , 53-H ) :   0.9929 B( 47-C , 48-C ) :   0.9537 B( 47-C , 54-H ) :   0.9912 
B( 47-C , 55-H ) :   0.9968 B( 48-C , 49-C ) :   0.9880 B( 48-C , 56-H ) :   0.9836 
B( 48-C , 57-H ) :   1.0022 B( 49-C , 58-H ) :   0.9971 B( 49-C , 59-H ) :   0.9935 
B( 60-C , 61-C ) :   0.9645 B( 60-C , 64-C ) :   0.9669 B( 60-C , 65-H ) :   0.9930 
B( 60-C , 66-H ) :   0.9844 B( 61-C , 62-C ) :   0.9582 B( 61-C , 67-H ) :   0.9848 
B( 61-C , 68-H ) :   0.9965 B( 62-C , 63-C ) :   0.9681 B( 62-C , 69-H ) :   0.9892 
B( 62-C , 70-H ) :   0.9932 B( 63-C , 64-C ) :   0.9700 B( 63-C , 71-H ) :   0.9880 
B( 63-C , 72-H ) :   0.9920 B( 64-C , 73-H ) :   0.9877 B( 64-C , 74-H ) :   0.9890 
B( 75-C , 76-C ) :   0.9742 B( 75-C , 79-C ) :   0.9628 B( 75-C , 80-H ) :   0.9911 
B( 75-C , 81-H ) :   0.9926 B( 76-C , 77-C ) :   0.9830 B( 76-C , 82-H ) :   0.9877 
B( 76-C , 83-H ) :   0.9881 B( 77-C , 78-C ) :   0.9717 B( 77-C , 84-H ) :   0.9877 
B( 77-C , 85-H ) :   0.9891 B( 78-C , 79-C ) :   0.9562 B( 78-C , 86-H ) :   0.9975 
B( 78-C , 87-H ) :   0.9875 B( 79-C , 88-H ) :   0.9965 B( 79-C , 89-H ) :   0.9935 


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

Total SCF time: 0 days 0 hours 3 min 45 sec 

Total time                  ....     225.618 sec
Sum of individual times     ....     221.776 sec  ( 98.3%)

Fock matrix formation       ....     207.293 sec  ( 91.9%)
  Split-RI-J                ....      19.204 sec  (  9.3% of F)
  Chain of spheres X        ....     187.179 sec  ( 90.3% of F)
Diagonalization             ....       2.093 sec  (  0.9%)
Density matrix formation    ....       0.317 sec  (  0.1%)
Population analysis         ....       0.519 sec  (  0.2%)
Initial guess               ....       1.935 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.734 sec  (  0.8%)
SOSCF solution              ....       1.950 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 286.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.134 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.833 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 (    1.664 sec)
  Aux angular momentum 1               ... done (    2.572 sec)
  Aux angular momentum 2               ... done (    2.690 sec)
  Aux angular momentum 3               ... done (    1.759 sec)
  Aux angular momentum 4               ... done (    0.734 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.774 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.807 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.429 sec

  Phase 2 completed in     7.980 sec
RI-Integral transformation completed in    17.763 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 =  1254.317 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.058923439 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                  ...    24149
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4111.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6518e-01 (   8.7 sec)
     CP-SCF ITERATION   1:   3.5083e-02 (   8.8 sec)
     CP-SCF ITERATION   2:   7.8105e-03 (   8.9 sec)
     CP-SCF ITERATION   3:   1.5073e-03 (   9.0 sec)
     CP-SCF ITERATION   4:   4.6048e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   9.3047e-05 (   9.0 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                  ...   405674
Total number of batches                      ...     6384
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4507
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

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

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

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.170329
   1 C :   -0.123821
   2 C :   -0.159611
   3 C :   -0.187987
   4 C :   -0.173675
   5 H :    0.084854
   6 H :    0.081109
   7 H :    0.076120
   8 H :    0.082911
   9 H :    0.087776
  10 H :    0.080627
  11 H :    0.086031
  12 H :    0.080150
  13 H :    0.062950
  14 H :    0.092689
  15 C :   -0.168399
  16 C :   -0.192313
  17 C :   -0.173006
  18 C :   -0.189009
  19 C :   -0.143081
  20 H :    0.091272
  21 H :    0.077834
  22 H :    0.092158
  23 H :    0.093136
  24 H :    0.096230
  25 H :    0.070262
  26 H :    0.097464
  27 H :    0.084991
  28 H :    0.087025
  29 H :    0.075728
  30 C :   -0.132964
  31 C :   -0.197796
  32 C :   -0.175944
  33 C :   -0.164737
  34 C :   -0.193172
  35 H :    0.087412
  36 H :    0.082219
  37 H :    0.091541
  38 H :    0.076488
  39 H :    0.084554
  40 H :    0.099746
  41 H :    0.088631
  42 H :    0.090409
  43 H :    0.097693
  44 H :    0.066104
  45 C :   -0.195174
  46 C :   -0.197173
  47 C :   -0.184298
  48 C :   -0.134370
  49 C :   -0.140149
  50 H :    0.094081
  51 H :    0.070515
  52 H :    0.093153
  53 H :    0.092858
  54 H :    0.080732
  55 H :    0.078703
  56 H :    0.104739
  57 H :    0.054954
  58 H :    0.086420
  59 H :    0.093146
  60 C :   -0.214990
  61 C :   -0.185708
  62 C :   -0.178429
  63 C :   -0.175203
  64 C :   -0.169243
  65 H :    0.085439
  66 H :    0.098035
  67 H :    0.091433
  68 H :    0.094126
  69 H :    0.093329
  70 H :    0.094587
  71 H :    0.091883
  72 H :    0.090873
  73 H :    0.089721
  74 H :    0.095535
  75 C :   -0.180894
  76 C :   -0.154469
  77 C :   -0.146574
  78 C :   -0.190132
  79 C :   -0.201531
  80 H :    0.091278
  81 H :    0.086619
  82 H :    0.091468
  83 H :    0.088183
  84 H :    0.093558
  85 H :    0.077130
  86 H :    0.077481
  87 H :    0.094718
  88 H :    0.080147
  89 H :    0.093223
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237850
   1 C :   -0.240450
   2 C :   -0.254685
   3 C :   -0.252518
   4 C :   -0.262148
   5 H :    0.111401
   6 H :    0.124730
   7 H :    0.122690
   8 H :    0.124437
   9 H :    0.126940
  10 H :    0.131382
  11 H :    0.117201
  12 H :    0.131251
  13 H :    0.131090
  14 H :    0.124293
  15 C :   -0.248796
  16 C :   -0.248398
  17 C :   -0.247353
  18 C :   -0.248933
  19 C :   -0.239640
  20 H :    0.121073
  21 H :    0.121111
  22 H :    0.132671
  23 H :    0.118140
  24 H :    0.127098
  25 H :    0.125642
  26 H :    0.122091
  27 H :    0.131330
  28 H :    0.116376
  29 H :    0.114483
  30 C :   -0.262680
  31 C :   -0.245238
  32 C :   -0.231399
  33 C :   -0.251299
  34 C :   -0.261725
  35 H :    0.125273
  36 H :    0.129088
  37 H :    0.122264
  38 H :    0.120202
  39 H :    0.125535
  40 H :    0.111471
  41 H :    0.129446
  42 H :    0.122100
  43 H :    0.128407
  44 H :    0.139558
  45 C :   -0.246608
  46 C :   -0.246616
  47 C :   -0.254925
  48 C :   -0.230139
  49 C :   -0.246871
  50 H :    0.122761
  51 H :    0.129944
  52 H :    0.126150
  53 H :    0.124031
  54 H :    0.123159
  55 H :    0.119427
  56 H :    0.116218
  57 H :    0.131000
  58 H :    0.120394
  59 H :    0.119604
  60 C :   -0.251302
  61 C :   -0.240137
  62 C :   -0.231853
  63 C :   -0.239924
  64 C :   -0.234160
  65 H :    0.124706
  66 H :    0.120814
  67 H :    0.122364
  68 H :    0.117656
  69 H :    0.112923
  70 H :    0.122645
  71 H :    0.119775
  72 H :    0.117030
  73 H :    0.118747
  74 H :    0.115638
  75 C :   -0.226427
  76 C :   -0.241249
  77 C :   -0.246064
  78 C :   -0.241326
  79 C :   -0.239010
  80 H :    0.115606
  81 H :    0.114497
  82 H :    0.120328
  83 H :    0.132435
  84 H :    0.125835
  85 H :    0.115307
  86 H :    0.127098
  87 H :    0.117491
  88 H :    0.119655
  89 H :    0.107712

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759145  s :     2.759145
      pz      :     1.012344  p :     2.998843
      px      :     0.988852
      py      :     0.997647
      dz2     :     0.057585  d :     0.430985
      dxz     :     0.102691
      dyz     :     0.089697
      dx2y2   :     0.093162
      dxy     :     0.087851
      f0      :     0.006286  f :     0.048878
      f+1     :     0.006121
      f-1     :     0.006629
      f+2     :     0.006799
      f-2     :     0.006434
      f+3     :     0.009045
      f-3     :     0.007564
  1 C s       :     2.754418  s :     2.754418
      pz      :     1.000003  p :     2.995711
      px      :     1.002464
      py      :     0.993244
      dz2     :     0.109523  d :     0.439574
      dxz     :     0.067750
      dyz     :     0.058719
      dx2y2   :     0.079770
      dxy     :     0.123811
      f0      :     0.004897  f :     0.050748
      f+1     :     0.006498
      f-1     :     0.005520
      f+2     :     0.009177
      f-2     :     0.008825
      f+3     :     0.007963
      f-3     :     0.007868
  2 C s       :     2.760881  s :     2.760881
      pz      :     0.996435  p :     2.990462
      px      :     1.005631
      py      :     0.988396
      dz2     :     0.058611  d :     0.451267
      dxz     :     0.104323
      dyz     :     0.101554
      dx2y2   :     0.104409
      dxy     :     0.082371
      f0      :     0.004865  f :     0.052074
      f+1     :     0.010106
      f-1     :     0.005779
      f+2     :     0.007684
      f-2     :     0.005882
      f+3     :     0.007544
      f-3     :     0.010215
  3 C s       :     2.760148  s :     2.760148
      pz      :     1.006377  p :     2.993418
      px      :     0.983389
      py      :     1.003652
      dz2     :     0.078146  d :     0.448273
      dxz     :     0.088563
      dyz     :     0.077946
      dx2y2   :     0.091175
      dxy     :     0.112444
      f0      :     0.005525  f :     0.050679
      f+1     :     0.004894
      f-1     :     0.007465
      f+2     :     0.005235
      f-2     :     0.009482
      f+3     :     0.008088
      f-3     :     0.009990
  4 C s       :     2.761221  s :     2.761221
      pz      :     0.992299  p :     2.992635
      px      :     1.009959
      py      :     0.990377
      dz2     :     0.106161  d :     0.457085
      dxz     :     0.090128
      dyz     :     0.044627
      dx2y2   :     0.119591
      dxy     :     0.096580
      f0      :     0.006269  f :     0.051207
      f+1     :     0.007895
      f-1     :     0.004142
      f+2     :     0.005705
      f-2     :     0.009416
      f+3     :     0.009909
      f-3     :     0.007871
  5 H s       :     0.815870  s :     0.815870
      pz      :     0.026195  p :     0.072729
      px      :     0.018952
      py      :     0.027582
  6 H s       :     0.814448  s :     0.814448
      pz      :     0.019488  p :     0.060822
      px      :     0.026744
      py      :     0.014590
  7 H s       :     0.807159  s :     0.807159
      pz      :     0.016558  p :     0.070151
      px      :     0.026731
      py      :     0.026863
  8 H s       :     0.809284  s :     0.809284
      pz      :     0.035650  p :     0.066279
      px      :     0.014820
      py      :     0.015810
  9 H s       :     0.813665  s :     0.813665
      pz      :     0.019094  p :     0.059395
      px      :     0.012572
      py      :     0.027728
 10 H s       :     0.808350  s :     0.808350
      pz      :     0.025934  p :     0.060267
      px      :     0.021349
      py      :     0.012984
 11 H s       :     0.812041  s :     0.812041
      pz      :     0.035507  p :     0.070758
      px      :     0.018190
      py      :     0.017061
 12 H s       :     0.815425  s :     0.815425
      pz      :     0.014990  p :     0.053324
      px      :     0.023468
      py      :     0.014866
 13 H s       :     0.810703  s :     0.810703
      pz      :     0.031699  p :     0.058206
      px      :     0.013977
      py      :     0.012531
 14 H s       :     0.813211  s :     0.813211
      pz      :     0.014668  p :     0.062496
      px      :     0.013593
      py      :     0.034235
 15 C s       :     2.778617  s :     2.778617
      pz      :     1.006691  p :     2.997812
      px      :     0.997698
      py      :     0.993423
      dz2     :     0.102517  d :     0.427465
      dxz     :     0.085600
      dyz     :     0.044396
      dx2y2   :     0.095793
      dxy     :     0.099158
      f0      :     0.005079  f :     0.044902
      f+1     :     0.005917
      f-1     :     0.005620
      f+2     :     0.007967
      f-2     :     0.005209
      f+3     :     0.007073
      f-3     :     0.008036
 16 C s       :     2.785299  s :     2.785299
      pz      :     1.002464  p :     3.000381
      px      :     1.004199
      py      :     0.993719
      dz2     :     0.057931  d :     0.417999
      dxz     :     0.087426
      dyz     :     0.083809
      dx2y2   :     0.099249
      dxy     :     0.089584
      f0      :     0.004665  f :     0.044719
      f+1     :     0.005287
      f-1     :     0.004665
      f+2     :     0.007296
      f-2     :     0.005049
      f+3     :     0.008873
      f-3     :     0.008883
 17 C s       :     2.780214  s :     2.780214
      pz      :     1.012333  p :     3.003177
      px      :     0.994760
      py      :     0.996084
      dz2     :     0.045548  d :     0.419470
      dxz     :     0.105363
      dyz     :     0.082943
      dx2y2   :     0.095258
      dxy     :     0.090358
      f0      :     0.003490  f :     0.044493
      f+1     :     0.007176
      f-1     :     0.006119
      f+2     :     0.005674
      f-2     :     0.005730
      f+3     :     0.009532
      f-3     :     0.006772
 18 C s       :     2.775258  s :     2.775258
      pz      :     0.995386  p :     3.004494
      px      :     1.000762
      py      :     1.008346
      dz2     :     0.101422  d :     0.421577
      dxz     :     0.069264
      dyz     :     0.050280
      dx2y2   :     0.103807
      dxy     :     0.096804
      f0      :     0.007246  f :     0.047603
      f+1     :     0.004730
      f-1     :     0.002485
      f+2     :     0.006967
      f-2     :     0.008922
      f+3     :     0.009314
      f-3     :     0.007939
 19 C s       :     2.767355  s :     2.767355
      pz      :     1.012292  p :     3.005503
      px      :     0.991698
      py      :     1.001513
      dz2     :     0.075850  d :     0.421111
      dxz     :     0.074260
      dyz     :     0.090583
      dx2y2   :     0.089243
      dxy     :     0.091176
      f0      :     0.005095  f :     0.045672
      f+1     :     0.005034
      f-1     :     0.008252
      f+2     :     0.005132
      f-2     :     0.007012
      f+3     :     0.006178
      f-3     :     0.008970
 20 H s       :     0.817423  s :     0.817423
      pz      :     0.013431  p :     0.061504
      px      :     0.015797
      py      :     0.032276
 21 H s       :     0.813341  s :     0.813341
      pz      :     0.033699  p :     0.065548
      px      :     0.015332
      py      :     0.016517
 22 H s       :     0.813492  s :     0.813492
      pz      :     0.029031  p :     0.053837
      px      :     0.013727
      py      :     0.011079
 23 H s       :     0.816031  s :     0.816031
      pz      :     0.022539  p :     0.065829
      px      :     0.017317
      py      :     0.025973
 24 H s       :     0.809744  s :     0.809744
      pz      :     0.024593  p :     0.063158
      px      :     0.017372
      py      :     0.021194
 25 H s       :     0.812104  s :     0.812104
      pz      :     0.026757  p :     0.062254
      px      :     0.022623
      py      :     0.012875
 26 H s       :     0.811655  s :     0.811655
      pz      :     0.017831  p :     0.066255
      px      :     0.016005
      py      :     0.032418
 27 H s       :     0.809606  s :     0.809606
      pz      :     0.034763  p :     0.059064
      px      :     0.012296
      py      :     0.012005
 28 H s       :     0.816670  s :     0.816670
      pz      :     0.018854  p :     0.066955
      px      :     0.031303
      py      :     0.016798
 29 H s       :     0.813860  s :     0.813860
      pz      :     0.032797  p :     0.071657
      px      :     0.017730
      py      :     0.021130
 30 C s       :     2.761903  s :     2.761903
      pz      :     0.992861  p :     3.005476
      px      :     1.003494
      py      :     1.009121
      dz2     :     0.101094  d :     0.444847
      dxz     :     0.108828
      dyz     :     0.044626
      dx2y2   :     0.102922
      dxy     :     0.087378
      f0      :     0.006130  f :     0.050454
      f+1     :     0.007844
      f-1     :     0.006659
      f+2     :     0.005041
      f-2     :     0.009829
      f+3     :     0.009042
      f-3     :     0.005909
 31 C s       :     2.778464  s :     2.778464
      pz      :     0.982936  p :     2.993175
      px      :     1.001572
      py      :     1.008667
      dz2     :     0.087324  d :     0.426967
      dxz     :     0.077590
      dyz     :     0.105118
      dx2y2   :     0.072686
      dxy     :     0.084248
      f0      :     0.008798  f :     0.046632
      f+1     :     0.007717
      f-1     :     0.005490
      f+2     :     0.006774
      f-2     :     0.004955
      f+3     :     0.006923
      f-3     :     0.005977
 32 C s       :     2.773804  s :     2.773804
      pz      :     0.992863  p :     3.008398
      px      :     0.999437
      py      :     1.016098
      dz2     :     0.093140  d :     0.405006
      dxz     :     0.110703
      dyz     :     0.056977
      dx2y2   :     0.092643
      dxy     :     0.051542
      f0      :     0.007296  f :     0.044191
      f+1     :     0.008051
      f-1     :     0.007075
      f+2     :     0.004658
      f-2     :     0.006606
      f+3     :     0.003674
      f-3     :     0.006830
 33 C s       :     2.771014  s :     2.771014
      pz      :     0.997214  p :     2.998362
      px      :     0.996551
      py      :     1.004597
      dz2     :     0.075754  d :     0.433639
      dxz     :     0.096293
      dyz     :     0.097082
      dx2y2   :     0.080171
      dxy     :     0.084339
      f0      :     0.006343  f :     0.048284
      f+1     :     0.009769
      f-1     :     0.005540
      f+2     :     0.007854
      f-2     :     0.005911
      f+3     :     0.008052
      f-3     :     0.004815
 34 C s       :     2.779317  s :     2.779317
      pz      :     1.007141  p :     2.985559
      px      :     0.986996
      py      :     0.991422
      dz2     :     0.096698  d :     0.447390
      dxz     :     0.108631
      dyz     :     0.083794
      dx2y2   :     0.048195
      dxy     :     0.110072
      f0      :     0.010143  f :     0.049459
      f+1     :     0.008061
      f-1     :     0.004161
      f+2     :     0.010344
      f-2     :     0.007117
      f+3     :     0.005061
      f-3     :     0.004571
 35 H s       :     0.807909  s :     0.807909
      pz      :     0.014311  p :     0.066818
      px      :     0.017045
      py      :     0.035462
 36 H s       :     0.807740  s :     0.807740
      pz      :     0.030731  p :     0.063172
      px      :     0.017841
      py      :     0.014599
 37 H s       :     0.816563  s :     0.816563
      pz      :     0.023105  p :     0.061173
      px      :     0.013019
      py      :     0.025049
 38 H s       :     0.817909  s :     0.817909
      pz      :     0.014114  p :     0.061889
      px      :     0.026285
      py      :     0.021490
 39 H s       :     0.811036  s :     0.811036
      pz      :     0.013968  p :     0.063429
      px      :     0.013886
      py      :     0.035575
 40 H s       :     0.817267  s :     0.817267
      pz      :     0.021841  p :     0.071262
      px      :     0.030577
      py      :     0.018844
 41 H s       :     0.809886  s :     0.809886
      pz      :     0.014643  p :     0.060667
      px      :     0.016893
      py      :     0.029131
 42 H s       :     0.815162  s :     0.815162
      pz      :     0.026480  p :     0.062738
      px      :     0.013140
      py      :     0.023119
 43 H s       :     0.815929  s :     0.815929
      pz      :     0.012608  p :     0.055663
      px      :     0.023793
      py      :     0.019263
 44 H s       :     0.806985  s :     0.806985
      pz      :     0.013931  p :     0.053457
      px      :     0.014053
      py      :     0.025474
 45 C s       :     2.783771  s :     2.783771
      pz      :     0.999447  p :     2.997591
      px      :     0.993848
      py      :     1.004296
      dz2     :     0.093729  d :     0.419916
      dxz     :     0.045668
      dyz     :     0.094364
      dx2y2   :     0.095720
      dxy     :     0.090435
      f0      :     0.004792  f :     0.045329
      f+1     :     0.005407
      f-1     :     0.006495
      f+2     :     0.008526
      f-2     :     0.005890
      f+3     :     0.007580
      f-3     :     0.006640
 46 C s       :     2.786521  s :     2.786521
      pz      :     1.003761  p :     2.999566
      px      :     1.001694
      py      :     0.994111
      dz2     :     0.071080  d :     0.415815
      dxz     :     0.085453
      dyz     :     0.100840
      dx2y2   :     0.061739
      dxy     :     0.096703
      f0      :     0.008422  f :     0.044713
      f+1     :     0.003643
      f-1     :     0.006521
      f+2     :     0.007247
      f-2     :     0.007356
      f+3     :     0.005367
      f-3     :     0.006156
 47 C s       :     2.778653  s :     2.778653
      pz      :     0.998782  p :     3.002810
      px      :     1.007682
      py      :     0.996345
      dz2     :     0.088138  d :     0.427965
      dxz     :     0.075334
      dyz     :     0.092971
      dx2y2   :     0.104611
      dxy     :     0.066912
      f0      :     0.004356  f :     0.045498
      f+1     :     0.005823
      f-1     :     0.008614
      f+2     :     0.006540
      f-2     :     0.007456
      f+3     :     0.008212
      f-3     :     0.004497
 48 C s       :     2.784212  s :     2.784212
      pz      :     1.001865  p :     2.998790
      px      :     0.999763
      py      :     0.997162
      dz2     :     0.057772  d :     0.403274
      dxz     :     0.087233
      dyz     :     0.105260
      dx2y2   :     0.093592
      dxy     :     0.059417
      f0      :     0.006546  f :     0.043863
      f+1     :     0.004876
      f-1     :     0.006808
      f+2     :     0.007007
      f-2     :     0.006068
      f+3     :     0.006645
      f-3     :     0.005914
 49 C s       :     2.763939  s :     2.763939
      pz      :     1.005128  p :     3.009846
      px      :     1.005546
      py      :     0.999172
      dz2     :     0.072286  d :     0.426300
      dxz     :     0.062741
      dyz     :     0.106401
      dx2y2   :     0.103911
      dxy     :     0.080962
      f0      :     0.004910  f :     0.046786
      f+1     :     0.005680
      f-1     :     0.007669
      f+2     :     0.007564
      f-2     :     0.005413
      f+3     :     0.008691
      f-3     :     0.006859
 50 H s       :     0.814464  s :     0.814464
      pz      :     0.032819  p :     0.062776
      px      :     0.014897
      py      :     0.015059
 51 H s       :     0.812854  s :     0.812854
      pz      :     0.012571  p :     0.057202
      px      :     0.030884
      py      :     0.013747
 52 H s       :     0.813822  s :     0.813822
      pz      :     0.017970  p :     0.060028
      px      :     0.018573
      py      :     0.023486
 53 H s       :     0.815900  s :     0.815900
      pz      :     0.015851  p :     0.060069
      px      :     0.027338
      py      :     0.016881
 54 H s       :     0.815064  s :     0.815064
      pz      :     0.030067  p :     0.061777
      px      :     0.018574
      py      :     0.013136
 55 H s       :     0.814579  s :     0.814579
      pz      :     0.015246  p :     0.065994
      px      :     0.036366
      py      :     0.014382
 56 H s       :     0.816171  s :     0.816171
      pz      :     0.025630  p :     0.067611
      px      :     0.014932
      py      :     0.027048
 57 H s       :     0.806211  s :     0.806211
      pz      :     0.018160  p :     0.062789
      px      :     0.030422
      py      :     0.014207
 58 H s       :     0.811648  s :     0.811648
      pz      :     0.018056  p :     0.067958
      px      :     0.033844
      py      :     0.016059
 59 H s       :     0.812676  s :     0.812676
      pz      :     0.029853  p :     0.067719
      px      :     0.016218
      py      :     0.021648
 60 C s       :     2.806542  s :     2.806542
      pz      :     0.998884  p :     3.001175
      px      :     1.003413
      py      :     0.998878
      dz2     :     0.105529  d :     0.402341
      dxz     :     0.038458
      dyz     :     0.080938
      dx2y2   :     0.092196
      dxy     :     0.085220
      f0      :     0.004396  f :     0.041245
      f+1     :     0.004597
      f-1     :     0.006561
      f+2     :     0.005088
      f-2     :     0.007739
      f+3     :     0.005891
      f-3     :     0.006972
 61 C s       :     2.802279  s :     2.802279
      pz      :     1.008804  p :     3.008289
      px      :     0.993747
      py      :     1.005737
      dz2     :     0.054003  d :     0.389330
      dxz     :     0.080055
      dyz     :     0.101783
      dx2y2   :     0.084909
      dxy     :     0.068579
      f0      :     0.006067  f :     0.040240
      f+1     :     0.003813
      f-1     :     0.006828
      f+2     :     0.005997
      f-2     :     0.005533
      f+3     :     0.005227
      f-3     :     0.006775
 62 C s       :     2.791936  s :     2.791936
      pz      :     1.012415  p :     3.008859
      px      :     0.994521
      py      :     1.001924
      dz2     :     0.098355  d :     0.390301
      dxz     :     0.056990
      dyz     :     0.056513
      dx2y2   :     0.072825
      dxy     :     0.105618
      f0      :     0.005581  f :     0.040757
      f+1     :     0.004609
      f-1     :     0.004045
      f+2     :     0.007273
      f-2     :     0.006353
      f+3     :     0.006048
      f-3     :     0.006850
 63 C s       :     2.785018  s :     2.785018
      pz      :     1.008246  p :     3.012975
      px      :     1.007838
      py      :     0.996891
      dz2     :     0.055836  d :     0.399358
      dxz     :     0.081038
      dyz     :     0.092806
      dx2y2   :     0.094260
      dxy     :     0.075417
      f0      :     0.004083  f :     0.042572
      f+1     :     0.004584
      f-1     :     0.007801
      f+2     :     0.006755
      f-2     :     0.004580
      f+3     :     0.008014
      f-3     :     0.006756
 64 C s       :     2.797340  s :     2.797340
      pz      :     1.010922  p :     3.007608
      px      :     1.000067
      py      :     0.996620
      dz2     :     0.047933  d :     0.389247
      dxz     :     0.082380
      dyz     :     0.101245
      dx2y2   :     0.061574
      dxy     :     0.096115
      f0      :     0.004142  f :     0.039965
      f+1     :     0.006555
      f-1     :     0.005466
      f+2     :     0.004113
      f-2     :     0.006716
      f+3     :     0.007107
      f-3     :     0.005866
 65 H s       :     0.819439  s :     0.819439
      pz      :     0.031523  p :     0.055855
      px      :     0.012837
      py      :     0.011495
 66 H s       :     0.818683  s :     0.818683
      pz      :     0.012271  p :     0.060503
      px      :     0.034021
      py      :     0.014211
 67 H s       :     0.820294  s :     0.820294
      pz      :     0.015567  p :     0.057343
      px      :     0.028134
      py      :     0.013641
 68 H s       :     0.814790  s :     0.814790
      pz      :     0.025593  p :     0.067554
      px      :     0.015430
      py      :     0.026532
 69 H s       :     0.818428  s :     0.818428
      pz      :     0.038151  p :     0.068649
      px      :     0.015634
      py      :     0.014863
 70 H s       :     0.814681  s :     0.814681
      pz      :     0.014479  p :     0.062674
      px      :     0.023369
      py      :     0.024826
 71 H s       :     0.817243  s :     0.817243
      pz      :     0.029572  p :     0.062982
      px      :     0.014014
      py      :     0.019396
 72 H s       :     0.813839  s :     0.813839
      pz      :     0.021886  p :     0.069131
      px      :     0.031511
      py      :     0.015734
 73 H s       :     0.817358  s :     0.817358
      pz      :     0.021531  p :     0.063895
      px      :     0.019694
      py      :     0.022670
 74 H s       :     0.818553  s :     0.818553
      pz      :     0.027772  p :     0.065808
      px      :     0.017655
      py      :     0.020381
 75 C s       :     2.792746  s :     2.792746
      pz      :     1.003986  p :     3.008078
      px      :     1.017241
      py      :     0.986851
      dz2     :     0.060350  d :     0.385157
      dxz     :     0.076559
      dyz     :     0.098567
      dx2y2   :     0.086045
      dxy     :     0.063636
      f0      :     0.007383  f :     0.040447
      f+1     :     0.004247
      f-1     :     0.005125
      f+2     :     0.005869
      f-2     :     0.006759
      f+3     :     0.005569
      f-3     :     0.005495
 76 C s       :     2.786093  s :     2.786093
      pz      :     0.999614  p :     2.995648
      px      :     1.007266
      py      :     0.988767
      dz2     :     0.072969  d :     0.415466
      dxz     :     0.086684
      dyz     :     0.089275
      dx2y2   :     0.102369
      dxy     :     0.064169
      f0      :     0.004398  f :     0.044043
      f+1     :     0.005468
      f-1     :     0.008440
      f+2     :     0.007415
      f-2     :     0.006226
      f+3     :     0.006803
      f-3     :     0.005293
 77 C s       :     2.768368  s :     2.768368
      pz      :     1.006744  p :     3.009247
      px      :     1.003273
      py      :     0.999230
      dz2     :     0.063419  d :     0.421826
      dxz     :     0.097437
      dyz     :     0.100675
      dx2y2   :     0.060183
      dxy     :     0.100110
      f0      :     0.007611  f :     0.046623
      f+1     :     0.004615
      f-1     :     0.006640
      f+2     :     0.007229
      f-2     :     0.007731
      f+3     :     0.006463
      f-3     :     0.006334
 78 C s       :     2.789760  s :     2.789760
      pz      :     0.995600  p :     2.995662
      px      :     1.009724
      py      :     0.990339
      dz2     :     0.090139  d :     0.412869
      dxz     :     0.047082
      dyz     :     0.085693
      dx2y2   :     0.114864
      dxy     :     0.075090
      f0      :     0.005306  f :     0.043035
      f+1     :     0.004503
      f-1     :     0.006316
      f+2     :     0.006753
      f-2     :     0.005464
      f+3     :     0.008692
      f-3     :     0.006000
 79 C s       :     2.788279  s :     2.788279
      pz      :     0.996091  p :     3.010415
      px      :     1.017269
      py      :     0.997054
      dz2     :     0.100444  d :     0.397862
      dxz     :     0.068718
      dyz     :     0.064720
      dx2y2   :     0.066180
      dxy     :     0.097800
      f0      :     0.005202  f :     0.042454
      f+1     :     0.006920
      f-1     :     0.006057
      f+2     :     0.007444
      f-2     :     0.004363
      f+3     :     0.005481
      f-3     :     0.006988
 80 H s       :     0.817076  s :     0.817076
      pz      :     0.021096  p :     0.067318
      px      :     0.017828
      py      :     0.028394
 81 H s       :     0.817018  s :     0.817018
      pz      :     0.019390  p :     0.068485
      px      :     0.033088
      py      :     0.016007
 82 H s       :     0.814640  s :     0.814640
      pz      :     0.015155  p :     0.065032
      px      :     0.035023
      py      :     0.014855
 83 H s       :     0.809668  s :     0.809668
      pz      :     0.026195  p :     0.057898
      px      :     0.019750
      py      :     0.011953
 84 H s       :     0.811737  s :     0.811737
      pz      :     0.021466  p :     0.062428
      px      :     0.023969
      py      :     0.016993
 85 H s       :     0.813511  s :     0.813511
      pz      :     0.020519  p :     0.071182
      px      :     0.023679
      py      :     0.026984
 86 H s       :     0.814430  s :     0.814430
      pz      :     0.032375  p :     0.058472
      px      :     0.011872
      py      :     0.014224
 87 H s       :     0.815711  s :     0.815711
      pz      :     0.015597  p :     0.066799
      px      :     0.036777
      py      :     0.014425
 88 H s       :     0.819228  s :     0.819228
      pz      :     0.031195  p :     0.061117
      px      :     0.016723
      py      :     0.013199
 89 H s       :     0.820657  s :     0.820657
      pz      :     0.016429  p :     0.071632
      px      :     0.027661
      py      :     0.027541


                      *****************************
                      * 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      6.1703     6.0000    -0.1703     4.0114     3.6950     0.3164
  1 C      6.1238     6.0000    -0.1238     3.9919     3.6826     0.3093
  2 C      6.1596     6.0000    -0.1596     4.0158     3.7007     0.3151
  3 C      6.1880     6.0000    -0.1880     4.0133     3.6973     0.3160
  4 C      6.1737     6.0000    -0.1737     3.9793     3.6601     0.3191
  5 H      0.9151     1.0000     0.0849     0.9904     0.9415     0.0488
  6 H      0.9189     1.0000     0.0811     0.9858     0.9326     0.0532
  7 H      0.9239     1.0000     0.0761     0.9924     0.9422     0.0502
  8 H      0.9171     1.0000     0.0829     0.9856     0.9353     0.0504
  9 H      0.9122     1.0000     0.0878     0.9825     0.9296     0.0530
 10 H      0.9194     1.0000     0.0806     0.9873     0.9344     0.0529
 11 H      0.9140     1.0000     0.0860     0.9871     0.9376     0.0495
 12 H      0.9198     1.0000     0.0802     0.9821     0.9258     0.0562
 13 H      0.9370     1.0000     0.0630     0.9907     0.9343     0.0564
 14 H      0.9073     1.0000     0.0927     0.9839     0.9315     0.0523
 15 C      6.1684     6.0000    -0.1684     3.9944     3.6720     0.3223
 16 C      6.1923     6.0000    -0.1923     4.0166     3.6913     0.3254
 17 C      6.1730     6.0000    -0.1730     3.9904     3.6640     0.3264
 18 C      6.1890     6.0000    -0.1890     4.0153     3.6939     0.3213
 19 C      6.1431     6.0000    -0.1431     4.0068     3.6914     0.3154
 20 H      0.9087     1.0000     0.0913     0.9846     0.9318     0.0528
 21 H      0.9222     1.0000     0.0778     0.9848     0.9326     0.0522
 22 H      0.9078     1.0000     0.0922     0.9834     0.9270     0.0565
 23 H      0.9069     1.0000     0.0931     0.9822     0.9308     0.0514
 24 H      0.9038     1.0000     0.0962     0.9856     0.9323     0.0533
 25 H      0.9297     1.0000     0.0703     0.9921     0.9373     0.0548
 26 H      0.9025     1.0000     0.0975     0.9855     0.9355     0.0500
 27 H      0.9150     1.0000     0.0850     0.9824     0.9293     0.0531
 28 H      0.9130     1.0000     0.0870     0.9860     0.9355     0.0505
 29 H      0.9243     1.0000     0.0757     0.9885     0.9384     0.0502
 30 C      6.1330     6.0000    -0.1330     3.9730     3.6577     0.3152
 31 C      6.1978     6.0000    -0.1978     4.0215     3.6952     0.3263
 32 C      6.1759     6.0000    -0.1759     4.0002     3.6786     0.3216
 33 C      6.1647     6.0000    -0.1647     4.0193     3.6988     0.3205
 34 C      6.1932     6.0000    -0.1932     4.0210     3.6917     0.3293
 35 H      0.9126     1.0000     0.0874     0.9844     0.9325     0.0519
 36 H      0.9178     1.0000     0.0822     0.9901     0.9383     0.0518
 37 H      0.9085     1.0000     0.0915     0.9814     0.9289     0.0524
 38 H      0.9235     1.0000     0.0765     0.9873     0.9336     0.0537
 39 H      0.9154     1.0000     0.0846     0.9847     0.9320     0.0527
 40 H      0.9003     1.0000     0.0997     0.9913     0.9422     0.0491
 41 H      0.9114     1.0000     0.0886     0.9832     0.9305     0.0527
 42 H      0.9096     1.0000     0.0904     0.9791     0.9268     0.0523
 43 H      0.9023     1.0000     0.0977     0.9784     0.9242     0.0543
 44 H      0.9339     1.0000     0.0661     0.9903     0.9327     0.0576
 45 C      6.1952     6.0000    -0.1952     3.9979     3.6685     0.3294
 46 C      6.1972     6.0000    -0.1972     4.0353     3.7071     0.3282
 47 C      6.1843     6.0000    -0.1843     3.9874     3.6612     0.3262
 48 C      6.1344     6.0000    -0.1344     4.0006     3.6759     0.3246
 49 C      6.1401     6.0000    -0.1401     4.0355     3.7204     0.3151
 50 H      0.9059     1.0000     0.0941     0.9825     0.9297     0.0527
 51 H      0.9295     1.0000     0.0705     0.9880     0.9312     0.0568
 52 H      0.9068     1.0000     0.0932     0.9831     0.9294     0.0537
 53 H      0.9071     1.0000     0.0929     0.9822     0.9289     0.0533
 54 H      0.9193     1.0000     0.0807     0.9852     0.9314     0.0537
 55 H      0.9213     1.0000     0.0787     0.9895     0.9374     0.0521
 56 H      0.8953     1.0000     0.1047     0.9876     0.9381     0.0495
 57 H      0.9450     1.0000     0.0550     1.0025     0.9473     0.0553
 58 H      0.9136     1.0000     0.0864     0.9863     0.9361     0.0503
 59 H      0.9069     1.0000     0.0931     0.9877     0.9371     0.0506
 60 C      6.2150     6.0000    -0.2150     3.9917     3.6571     0.3346
 61 C      6.1857     6.0000    -0.1857     3.9816     3.6506     0.3310
 62 C      6.1784     6.0000    -0.1784     3.9883     3.6613     0.3270
 63 C      6.1752     6.0000    -0.1752     4.0021     3.6790     0.3231
 64 C      6.1692     6.0000    -0.1692     3.9901     3.6625     0.3276
 65 H      0.9146     1.0000     0.0854     0.9797     0.9236     0.0561
 66 H      0.9020     1.0000     0.0980     0.9819     0.9283     0.0536
 67 H      0.9086     1.0000     0.0914     0.9842     0.9286     0.0555
 68 H      0.9059     1.0000     0.0941     0.9835     0.9323     0.0512
 69 H      0.9067     1.0000     0.0933     0.9890     0.9377     0.0513
 70 H      0.9054     1.0000     0.0946     0.9810     0.9287     0.0523
 71 H      0.9081     1.0000     0.0919     0.9844     0.9325     0.0518
 72 H      0.9091     1.0000     0.0909     0.9839     0.9338     0.0501
 73 H      0.9103     1.0000     0.0897     0.9835     0.9307     0.0528
 74 H      0.9045     1.0000     0.0955     0.9830     0.9321     0.0509
 75 C      6.1809     6.0000    -0.1809     3.9965     3.6706     0.3259
 76 C      6.1545     6.0000    -0.1545     4.0129     3.6902     0.3227
 77 C      6.1466     6.0000    -0.1466     4.0216     3.7074     0.3141
 78 C      6.1901     6.0000    -0.1901     3.9784     3.6485     0.3298
 79 C      6.2015     6.0000    -0.2015     3.9880     3.6599     0.3281
 80 H      0.9087     1.0000     0.0913     0.9877     0.9367     0.0509
 81 H      0.9134     1.0000     0.0866     0.9869     0.9358     0.0512
 82 H      0.9085     1.0000     0.0915     0.9881     0.9372     0.0509
 83 H      0.9118     1.0000     0.0882     0.9859     0.9317     0.0542
 84 H      0.9064     1.0000     0.0936     0.9834     0.9324     0.0510
 85 H      0.9229     1.0000     0.0771     0.9936     0.9431     0.0505
 86 H      0.9225     1.0000     0.0775     0.9866     0.9306     0.0561
 87 H      0.9053     1.0000     0.0947     0.9852     0.9335     0.0516
 88 H      0.9199     1.0000     0.0801     0.9829     0.9289     0.0540
 89 H      0.9068     1.0000     0.0932     0.9866     0.9369     0.0497

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9077 B(  0-C ,  4-C ) :   0.9001 B(  0-C ,  5-H ) :   0.9559 
B(  0-C ,  6-H ) :   0.9551 B(  1-C ,  2-C ) :   0.9157 B(  1-C ,  7-H ) :   0.9563 
B(  1-C ,  8-H ) :   0.9513 B(  2-C ,  3-C ) :   0.9171 B(  2-C ,  9-H ) :   0.9476 
B(  2-C , 10-H ) :   0.9515 B(  3-C ,  4-C ) :   0.9035 B(  3-C , 11-H ) :   0.9584 
B(  3-C , 12-H ) :   0.9425 B(  4-C , 13-H ) :   0.9580 B(  4-C , 14-H ) :   0.9465 
B( 15-C , 16-C ) :   0.9138 B( 15-C , 19-C ) :   0.9064 B( 15-C , 20-H ) :   0.9459 
B( 15-C , 21-H ) :   0.9536 B( 16-C , 17-C ) :   0.8994 B( 16-C , 22-H ) :   0.9459 
B( 16-C , 23-H ) :   0.9524 B( 17-C , 18-C ) :   0.9108 B( 17-C , 24-H ) :   0.9444 
B( 17-C , 25-H ) :   0.9543 B( 18-C , 19-C ) :   0.9129 B( 18-C , 26-H ) :   0.9471 
B( 18-C , 27-H ) :   0.9533 B( 19-C , 28-H ) :   0.9525 B( 19-C , 29-H ) :   0.9611 
B( 30-C , 31-C ) :   0.9079 B( 30-C , 34-C ) :   0.9091 B( 30-C , 35-H ) :   0.9486 
B( 30-C , 36-H ) :   0.9443 B( 31-C , 32-C ) :   0.9078 B( 31-C , 37-H ) :   0.9496 
B( 31-C , 38-H ) :   0.9519 B( 32-C , 33-C ) :   0.9052 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9497 B( 33-C , 34-C ) :   0.9248 B( 33-C , 41-H ) :   0.9478 
B( 33-C , 42-H ) :   0.9477 B( 34-C , 43-H ) :   0.9362 B( 34-C , 44-H ) :   0.9502 
B( 45-C , 46-C ) :   0.9109 B( 45-C , 49-C ) :   0.9054 B( 45-C , 50-H ) :   0.9426 
B( 45-C , 51-H ) :   0.9526 B( 46-C , 47-C ) :   0.9142 B( 46-C , 52-H ) :   0.9489 
B( 46-C , 53-H ) :   0.9501 B( 47-C , 48-C ) :   0.8880 B( 47-C , 54-H ) :   0.9484 
B( 47-C , 55-H ) :   0.9552 B( 48-C , 49-C ) :   0.9240 B( 48-C , 56-H ) :   0.9444 
B( 48-C , 57-H ) :   0.9586 B( 49-C , 58-H ) :   0.9572 B( 49-C , 59-H ) :   0.9535 
B( 60-C , 61-C ) :   0.9009 B( 60-C , 64-C ) :   0.9014 B( 60-C , 65-H ) :   0.9478 
B( 60-C , 66-H ) :   0.9416 B( 61-C , 62-C ) :   0.8917 B( 61-C , 67-H ) :   0.9406 
B( 61-C , 68-H ) :   0.9554 B( 62-C , 63-C ) :   0.9049 B( 62-C , 69-H ) :   0.9489 
B( 62-C , 70-H ) :   0.9512 B( 63-C , 64-C ) :   0.9049 B( 63-C , 71-H ) :   0.9468 
B( 63-C , 72-H ) :   0.9525 B( 64-C , 73-H ) :   0.9458 B( 64-C , 74-H ) :   0.9486 
B( 75-C , 76-C ) :   0.9083 B( 75-C , 79-C ) :   0.8967 B( 75-C , 80-H ) :   0.9508 
B( 75-C , 81-H ) :   0.9523 B( 76-C , 77-C ) :   0.9226 B( 76-C , 82-H ) :   0.9475 
B( 76-C , 83-H ) :   0.9447 B( 77-C , 78-C ) :   0.9076 B( 77-C , 84-H ) :   0.9472 
B( 77-C , 85-H ) :   0.9500 B( 78-C , 79-C ) :   0.8917 B( 78-C , 86-H ) :   0.9525 
B( 78-C , 87-H ) :   0.9466 B( 79-C , 88-H ) :   0.9533 B( 79-C , 89-H ) :   0.9544 



                *******************************************
                * 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 :   -0.223773
   1 C :   -0.181503
   2 C :   -0.210211
   3 C :   -0.236478
   4 C :   -0.227809
   5 H :    0.111454
   6 H :    0.109176
   7 H :    0.103181
   8 H :    0.107088
   9 H :    0.111543
  10 H :    0.106618
  11 H :    0.112988
  12 H :    0.104858
  13 H :    0.095066
  14 H :    0.117392
  15 C :   -0.217866
  16 C :   -0.234410
  17 C :   -0.233042
  18 C :   -0.233009
  19 C :   -0.197869
  20 H :    0.115045
  21 H :    0.104286
  22 H :    0.116245
  23 H :    0.115704
  24 H :    0.121729
  25 H :    0.101036
  26 H :    0.119588
  27 H :    0.108877
  28 H :    0.112064
  29 H :    0.101293
  30 C :   -0.185217
  31 C :   -0.244057
  32 C :   -0.224808
  33 C :   -0.214548
  34 C :   -0.239563
  35 H :    0.110389
  36 H :    0.105865
  37 H :    0.113609
  38 H :    0.104612
  39 H :    0.108902
  40 H :    0.123433
  41 H :    0.111303
  42 H :    0.112776
  43 H :    0.118752
  44 H :    0.099950
  45 C :   -0.240239
  46 C :   -0.237733
  47 C :   -0.238438
  48 C :   -0.190809
  49 C :   -0.196732
  50 H :    0.117692
  51 H :    0.095592
  52 H :    0.118032
  53 H :    0.115803
  54 H :    0.106092
  55 H :    0.107446
  56 H :    0.125668
  57 H :    0.085281
  58 H :    0.109926
  59 H :    0.119504
  60 C :   -0.255126
  61 C :   -0.231611
  62 C :   -0.230063
  63 C :   -0.224264
  64 C :   -0.217083
  65 H :    0.109505
  66 H :    0.120863
  67 H :    0.114188
  68 H :    0.118141
  69 H :    0.118683
  70 H :    0.117462
  71 H :    0.115781
  72 H :    0.113676
  73 H :    0.114054
  74 H :    0.117691
  75 C :   -0.229086
  76 C :   -0.202647
  77 C :   -0.201101
  78 C :   -0.237012
  79 C :   -0.244398
  80 H :    0.114321
  81 H :    0.110301
  82 H :    0.114028
  83 H :    0.110675
  84 H :    0.115065
  85 H :    0.104970
  86 H :    0.104266
  87 H :    0.118048
  88 H :    0.105491
  89 H :    0.117445
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257502
   1 C :   -0.259448
   2 C :   -0.274947
   3 C :   -0.273450
   4 C :   -0.282950
   5 H :    0.120053
   6 H :    0.135231
   7 H :    0.131653
   8 H :    0.133673
   9 H :    0.137222
  10 H :    0.142131
  11 H :    0.125679
  12 H :    0.143389
  13 H :    0.142683
  14 H :    0.134099
  15 C :   -0.268273
  16 C :   -0.268721
  17 C :   -0.268163
  18 C :   -0.268961
  19 C :   -0.258642
  20 H :    0.131815
  21 H :    0.130658
  22 H :    0.145148
  23 H :    0.127259
  24 H :    0.136833
  25 H :    0.135946
  26 H :    0.131025
  27 H :    0.141798
  28 H :    0.126067
  29 H :    0.123248
  30 C :   -0.282923
  31 C :   -0.265230
  32 C :   -0.251160
  33 C :   -0.271727
  34 C :   -0.283135
  35 H :    0.133429
  36 H :    0.139172
  37 H :    0.132176
  38 H :    0.130857
  39 H :    0.136068
  40 H :    0.119713
  41 H :    0.140065
  42 H :    0.131241
  43 H :    0.139081
  44 H :    0.152358
  45 C :   -0.266625
  46 C :   -0.266890
  47 C :   -0.274070
  48 C :   -0.248985
  49 C :   -0.266401
  50 H :    0.132644
  51 H :    0.141074
  52 H :    0.136931
  53 H :    0.134542
  54 H :    0.133793
  55 H :    0.129235
  56 H :    0.124872
  57 H :    0.141345
  58 H :    0.129426
  59 H :    0.129019
  60 C :   -0.271740
  61 C :   -0.260167
  62 C :   -0.251791
  63 C :   -0.259473
  64 C :   -0.253792
  65 H :    0.136267
  66 H :    0.131171
  67 H :    0.133464
  68 H :    0.126640
  69 H :    0.121440
  70 H :    0.132840
  71 H :    0.129703
  72 H :    0.125859
  73 H :    0.128274
  74 H :    0.124978
  75 C :   -0.245314
  76 C :   -0.260912
  77 C :   -0.265729
  78 C :   -0.261001
  79 C :   -0.258205
  80 H :    0.124838
  81 H :    0.123702
  82 H :    0.129959
  83 H :    0.143305
  84 H :    0.135274
  85 H :    0.124021
  86 H :    0.138533
  87 H :    0.126566
  88 H :    0.130358
  89 H :    0.116489

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.764693  s :     2.764693
      pz      :     1.022579  p :     3.022642
      px      :     0.996530
      py      :     1.003533
      dz2     :     0.058939  d :     0.421502
      dxz     :     0.098367
      dyz     :     0.086089
      dx2y2   :     0.091731
      dxy     :     0.086376
      f0      :     0.006216  f :     0.048664
      f+1     :     0.006183
      f-1     :     0.006636
      f+2     :     0.006682
      f-2     :     0.006315
      f+3     :     0.009050
      f-3     :     0.007582
  1 C s       :     2.759791  s :     2.759791
      pz      :     1.011006  p :     3.019003
      px      :     1.007535
      py      :     1.000462
      dz2     :     0.106204  d :     0.430156
      dxz     :     0.066698
      dyz     :     0.057597
      dx2y2   :     0.079852
      dxy     :     0.119805
      f0      :     0.004653  f :     0.050498
      f+1     :     0.006578
      f-1     :     0.005542
      f+2     :     0.009191
      f-2     :     0.008774
      f+3     :     0.007895
      f-3     :     0.007866
  2 C s       :     2.766292  s :     2.766292
      pz      :     1.006826  p :     3.014999
      px      :     1.011460
      py      :     0.996713
      dz2     :     0.059525  d :     0.441775
      dxz     :     0.100298
      dyz     :     0.097663
      dx2y2   :     0.102203
      dxy     :     0.082086
      f0      :     0.004831  f :     0.051881
      f+1     :     0.010027
      f-1     :     0.005848
      f+2     :     0.007499
      f-2     :     0.005860
      f+3     :     0.007575
      f-3     :     0.010242
  3 C s       :     2.765763  s :     2.765763
      pz      :     1.017552  p :     3.018466
      px      :     0.992474
      py      :     1.008439
      dz2     :     0.075701  d :     0.438752
      dxz     :     0.086769
      dyz     :     0.076132
      dx2y2   :     0.091321
      dxy     :     0.108829
      f0      :     0.005458  f :     0.050469
      f+1     :     0.004808
      f-1     :     0.007451
      f+2     :     0.005194
      f-2     :     0.009462
      f+3     :     0.008172
      f-3     :     0.009923
  4 C s       :     2.766799  s :     2.766799
      pz      :     1.005842  p :     3.017531
      px      :     1.012281
      py      :     0.999407
      dz2     :     0.102009  d :     0.447669
      dxz     :     0.088579
      dyz     :     0.044665
      dx2y2   :     0.117873
      dxy     :     0.094544
      f0      :     0.006136  f :     0.050951
      f+1     :     0.007852
      f-1     :     0.004121
      f+2     :     0.005646
      f-2     :     0.009484
      f+3     :     0.009974
      f-3     :     0.007737
  5 H s       :     0.805794  s :     0.805794
      pz      :     0.026623  p :     0.074152
      px      :     0.019592
      py      :     0.027938
  6 H s       :     0.802643  s :     0.802643
      pz      :     0.020000  p :     0.062126
      px      :     0.026969
      py      :     0.015157
  7 H s       :     0.796818  s :     0.796818
      pz      :     0.017193  p :     0.071529
      px      :     0.027102
      py      :     0.027234
  8 H s       :     0.798712  s :     0.798712
      pz      :     0.035720  p :     0.067615
      px      :     0.015477
      py      :     0.016418
  9 H s       :     0.802170  s :     0.802170
      pz      :     0.019538  p :     0.060608
      px      :     0.013182
      py      :     0.027887
 10 H s       :     0.796295  s :     0.796295
      pz      :     0.026120  p :     0.061574
      px      :     0.021791
      py      :     0.013663
 11 H s       :     0.802163  s :     0.802163
      pz      :     0.035508  p :     0.072158
      px      :     0.018884
      py      :     0.017767
 12 H s       :     0.802025  s :     0.802025
      pz      :     0.015483  p :     0.054587
      px      :     0.023756
      py      :     0.015347
 13 H s       :     0.797707  s :     0.797707
      pz      :     0.031893  p :     0.059610
      px      :     0.014588
      py      :     0.013129
 14 H s       :     0.802162  s :     0.802162
      pz      :     0.015259  p :     0.063739
      px      :     0.014259
      py      :     0.034221
 15 C s       :     2.784461  s :     2.784461
      pz      :     1.017966  p :     3.021572
      px      :     0.999751
      py      :     1.003855
      dz2     :     0.099053  d :     0.417607
      dxz     :     0.085656
      dyz     :     0.042111
      dx2y2   :     0.092519
      dxy     :     0.098269
      f0      :     0.004996  f :     0.044633
      f+1     :     0.005838
      f-1     :     0.005579
      f+2     :     0.008061
      f-2     :     0.005177
      f+3     :     0.006905
      f-3     :     0.008078
 16 C s       :     2.791247  s :     2.791247
      pz      :     1.017003  p :     3.025390
      px      :     1.009685
      py      :     0.998702
      dz2     :     0.055270  d :     0.407589
      dxz     :     0.085701
      dyz     :     0.080853
      dx2y2   :     0.095625
      dxy     :     0.090140
      f0      :     0.004600  f :     0.044494
      f+1     :     0.005132
      f-1     :     0.004673
      f+2     :     0.007269
      f-2     :     0.004982
      f+3     :     0.008832
      f-3     :     0.009005
 17 C s       :     2.786561  s :     2.786561
      pz      :     1.024419  p :     3.027909
      px      :     1.001028
      py      :     1.002462
      dz2     :     0.045048  d :     0.409500
      dxz     :     0.100939
      dyz     :     0.080267
      dx2y2   :     0.092923
      dxy     :     0.090322
      f0      :     0.003480  f :     0.044193
      f+1     :     0.007054
      f-1     :     0.006136
      f+2     :     0.005546
      f-2     :     0.005660
      f+3     :     0.009624
      f-3     :     0.006693
 18 C s       :     2.781092  s :     2.781092
      pz      :     1.008625  p :     3.029269
      px      :     1.003971
      py      :     1.016672
      dz2     :     0.096498  d :     0.411229
      dxz     :     0.068951
      dyz     :     0.048869
      dx2y2   :     0.102557
      dxy     :     0.094354
      f0      :     0.006920  f :     0.047371
      f+1     :     0.004803
      f-1     :     0.002536
      f+2     :     0.006883
      f-2     :     0.008940
      f+3     :     0.009354
      f-3     :     0.007935
 19 C s       :     2.772968  s :     2.772968
      pz      :     1.022520  p :     3.028931
      px      :     0.999256
      py      :     1.007156
      dz2     :     0.074524  d :     0.411352
      dxz     :     0.072421
      dyz     :     0.087197
      dx2y2   :     0.089142
      dxy     :     0.088070
      f0      :     0.005042  f :     0.045390
      f+1     :     0.005023
      f-1     :     0.008124
      f+2     :     0.005151
      f-2     :     0.006936
      f+3     :     0.006163
      f-3     :     0.008952
 20 H s       :     0.805407  s :     0.805407
      pz      :     0.014010  p :     0.062778
      px      :     0.016348
      py      :     0.032420
 21 H s       :     0.802552  s :     0.802552
      pz      :     0.033783  p :     0.066790
      px      :     0.015921
      py      :     0.017086
 22 H s       :     0.799953  s :     0.799953
      pz      :     0.029050  p :     0.054899
      px      :     0.014273
      py      :     0.011576
 23 H s       :     0.805812  s :     0.805812
      pz      :     0.022949  p :     0.066929
      px      :     0.017839
      py      :     0.026140
 24 H s       :     0.798845  s :     0.798845
      pz      :     0.024884  p :     0.064322
      px      :     0.017835
      py      :     0.021602
 25 H s       :     0.800540  s :     0.800540
      pz      :     0.026915  p :     0.063514
      px      :     0.023036
      py      :     0.013563
 26 H s       :     0.801573  s :     0.801573
      pz      :     0.018307  p :     0.067401
      px      :     0.016568
      py      :     0.032526
 27 H s       :     0.797997  s :     0.797997
      pz      :     0.034670  p :     0.060205
      px      :     0.012918
      py      :     0.012617
 28 H s       :     0.805594  s :     0.805594
      pz      :     0.019376  p :     0.068339
      px      :     0.031543
      py      :     0.017419
 29 H s       :     0.803691  s :     0.803691
      pz      :     0.032986  p :     0.073061
      px      :     0.018393
      py      :     0.021681
 30 C s       :     2.767925  s :     2.767925
      pz      :     1.001883  p :     3.029764
      px      :     1.008246
      py      :     1.019636
      dz2     :     0.098494  d :     0.435056
      dxz     :     0.105634
      dyz     :     0.044250
      dx2y2   :     0.101770
      dxy     :     0.084908
      f0      :     0.006185  f :     0.050178
      f+1     :     0.007643
      f-1     :     0.006563
      f+2     :     0.005087
      f-2     :     0.009829
      f+3     :     0.009108
      f-3     :     0.005763
 31 C s       :     2.784546  s :     2.784546
      pz      :     0.988836  p :     3.017072
      px      :     1.008043
      py      :     1.020193
      dz2     :     0.084271  d :     0.417237
      dxz     :     0.078278
      dyz     :     0.102248
      dx2y2   :     0.072474
      dxy     :     0.079966
      f0      :     0.008836  f :     0.046375
      f+1     :     0.007705
      f-1     :     0.005389
      f+2     :     0.006656
      f-2     :     0.005018
      f+3     :     0.006959
      f-3     :     0.005814
 32 C s       :     2.779797  s :     2.779797
      pz      :     0.996675  p :     3.032340
      px      :     1.005322
      py      :     1.030343
      dz2     :     0.090520  d :     0.395083
      dxz     :     0.108324
      dyz     :     0.056979
      dx2y2   :     0.088109
      dxy     :     0.051152
      f0      :     0.007203  f :     0.043941
      f+1     :     0.008217
      f-1     :     0.006986
      f+2     :     0.004595
      f-2     :     0.006552
      f+3     :     0.003686
      f-3     :     0.006702
 33 C s       :     2.776904  s :     2.776904
      pz      :     1.005461  p :     3.023110
      px      :     0.999921
      py      :     1.017728
      dz2     :     0.075458  d :     0.423681
      dxz     :     0.093580
      dyz     :     0.093473
      dx2y2   :     0.077913
      dxy     :     0.083256
      f0      :     0.006358  f :     0.048032
      f+1     :     0.009836
      f-1     :     0.005393
      f+2     :     0.007766
      f-2     :     0.005876
      f+3     :     0.007957
      f-3     :     0.004846
 34 C s       :     2.785525  s :     2.785525
      pz      :     1.010086  p :     3.010776
      px      :     0.994629
      py      :     1.006060
      dz2     :     0.097045  d :     0.437623
      dxz     :     0.105089
      dyz     :     0.082010
      dx2y2   :     0.048102
      dxy     :     0.105377
      f0      :     0.010145  f :     0.049212
      f+1     :     0.008012
      f-1     :     0.004170
      f+2     :     0.010427
      f-2     :     0.006951
      f+3     :     0.004983
      f-3     :     0.004524
 35 H s       :     0.798467  s :     0.798467
      pz      :     0.015026  p :     0.068104
      px      :     0.017595
      py      :     0.035483
 36 H s       :     0.796291  s :     0.796291
      pz      :     0.031000  p :     0.064538
      px      :     0.018404
      py      :     0.015133
 37 H s       :     0.805457  s :     0.805457
      pz      :     0.023354  p :     0.062367
      px      :     0.013617
      py      :     0.025396
 38 H s       :     0.805949  s :     0.805949
      pz      :     0.014719  p :     0.063194
      px      :     0.026635
      py      :     0.021840
 39 H s       :     0.799140  s :     0.799140
      pz      :     0.014584  p :     0.064792
      px      :     0.014538
      py      :     0.035669
 40 H s       :     0.807792  s :     0.807792
      pz      :     0.022300  p :     0.072495
      px      :     0.030724
      py      :     0.019471
 41 H s       :     0.797981  s :     0.797981
      pz      :     0.015301  p :     0.061954
      px      :     0.017387
      py      :     0.029267
 42 H s       :     0.804830  s :     0.804830
      pz      :     0.026729  p :     0.063929
      px      :     0.013770
      py      :     0.023430
 43 H s       :     0.804222  s :     0.804222
      pz      :     0.013129  p :     0.056697
      px      :     0.023911
      py      :     0.019657
 44 H s       :     0.792968  s :     0.792968
      pz      :     0.014411  p :     0.054674
      px      :     0.014633
      py      :     0.025630
 45 C s       :     2.790099  s :     2.790099
      pz      :     1.009403  p :     3.021781
      px      :     1.006467
      py      :     1.005911
      dz2     :     0.090706  d :     0.409689
      dxz     :     0.043377
      dyz     :     0.093812
      dx2y2   :     0.091982
      dxy     :     0.089812
      f0      :     0.004771  f :     0.045057
      f+1     :     0.005307
      f-1     :     0.006421
      f+2     :     0.008630
      f-2     :     0.005817
      f+3     :     0.007641
      f-3     :     0.006469
 46 C s       :     2.792717  s :     2.792717
      pz      :     1.010101  p :     3.024161
      px      :     1.012557
      py      :     1.001503
      dz2     :     0.072341  d :     0.405551
      dxz     :     0.081898
      dyz     :     0.096607
      dx2y2   :     0.061140
      dxy     :     0.093564
      f0      :     0.008372  f :     0.044461
      f+1     :     0.003667
      f-1     :     0.006554
      f+2     :     0.007245
      f-2     :     0.007156
      f+3     :     0.005354
      f-3     :     0.006115
 47 C s       :     2.784749  s :     2.784749
      pz      :     1.008079  p :     3.026372
      px      :     1.020764
      py      :     0.997528
      dz2     :     0.086742  d :     0.417778
      dxz     :     0.072207
      dyz     :     0.090887
      dx2y2   :     0.099912
      dxy     :     0.068031
      f0      :     0.004324  f :     0.045171
      f+1     :     0.005593
      f-1     :     0.008778
      f+2     :     0.006412
      f-2     :     0.007457
      f+3     :     0.008079
      f-3     :     0.004528
 48 C s       :     2.790652  s :     2.790652
      pz      :     1.008772  p :     3.021401
      px      :     1.008951
      py      :     1.003678
      dz2     :     0.059359  d :     0.393299
      dxz     :     0.082550
      dyz     :     0.101513
      dx2y2   :     0.089866
      dxy     :     0.060011
      f0      :     0.006520  f :     0.043632
      f+1     :     0.004883
      f-1     :     0.006828
      f+2     :     0.006751
      f-2     :     0.006061
      f+3     :     0.006642
      f-3     :     0.005948
 49 C s       :     2.769748  s :     2.769748
      pz      :     1.014712  p :     3.034284
      px      :     1.015353
      py      :     1.004219
      dz2     :     0.071525  d :     0.415868
      dxz     :     0.059166
      dyz     :     0.104071
      dx2y2   :     0.099577
      dxy     :     0.081529
      f0      :     0.004969  f :     0.046501
      f+1     :     0.005624
      f-1     :     0.007515
      f+2     :     0.007498
      f-2     :     0.005382
      f+3     :     0.008752
      f-3     :     0.006761
 50 H s       :     0.803458  s :     0.803458
      pz      :     0.032877  p :     0.063898
      px      :     0.015446
      py      :     0.015574
 51 H s       :     0.800526  s :     0.800526
      pz      :     0.013130  p :     0.058400
      px      :     0.030957
      py      :     0.014313
 52 H s       :     0.801855  s :     0.801855
      pz      :     0.018419  p :     0.061214
      px      :     0.018950
      py      :     0.023845
 53 H s       :     0.804244  s :     0.804244
      pz      :     0.016368  p :     0.061215
      px      :     0.027510
      py      :     0.017337
 54 H s       :     0.803165  s :     0.803165
      pz      :     0.030277  p :     0.063043
      px      :     0.019060
      py      :     0.013706
 55 H s       :     0.803459  s :     0.803459
      pz      :     0.015930  p :     0.067306
      px      :     0.036304
      py      :     0.015072
 56 H s       :     0.806356  s :     0.806356
      pz      :     0.025824  p :     0.068771
      px      :     0.015534
      py      :     0.027413
 57 H s       :     0.794744  s :     0.794744
      pz      :     0.018616  p :     0.063911
      px      :     0.030528
      py      :     0.014766
 58 H s       :     0.801258  s :     0.801258
      pz      :     0.018649  p :     0.069316
      px      :     0.033943
      py      :     0.016724
 59 H s       :     0.801898  s :     0.801898
      pz      :     0.030116  p :     0.069083
      px      :     0.016820
      py      :     0.022147
 60 C s       :     2.812759  s :     2.812759
      pz      :     1.011105  p :     3.026562
      px      :     1.014639
      py      :     1.000818
      dz2     :     0.101912  d :     0.391453
      dxz     :     0.037447
      dyz     :     0.078655
      dx2y2   :     0.089978
      dxy     :     0.083460
      f0      :     0.004260  f :     0.040967
      f+1     :     0.004497
      f-1     :     0.006597
      f+2     :     0.005037
      f-2     :     0.007786
      f+3     :     0.005840
      f-3     :     0.006949
 61 C s       :     2.808606  s :     2.808606
      pz      :     1.016978  p :     3.032952
      px      :     1.001889
      py      :     1.014086
      dz2     :     0.055253  d :     0.378652
      dxz     :     0.076015
      dyz     :     0.097063
      dx2y2   :     0.082389
      dxy     :     0.067932
      f0      :     0.006001  f :     0.039957
      f+1     :     0.003843
      f-1     :     0.006832
      f+2     :     0.005775
      f-2     :     0.005515
      f+3     :     0.005242
      f-3     :     0.006750
 62 C s       :     2.798200  s :     2.798200
      pz      :     1.022813  p :     3.033619
      px      :     1.004172
      py      :     1.006634
      dz2     :     0.094432  d :     0.379513
      dxz     :     0.054406
      dyz     :     0.056796
      dx2y2   :     0.071721
      dxy     :     0.102158
      f0      :     0.005401  f :     0.040459
      f+1     :     0.004612
      f-1     :     0.004044
      f+2     :     0.007288
      f-2     :     0.006313
      f+3     :     0.005967
      f-3     :     0.006833
 63 C s       :     2.791011  s :     2.791011
      pz      :     1.018795  p :     3.037394
      px      :     1.016423
      py      :     1.002175
      dz2     :     0.055182  d :     0.388769
      dxz     :     0.077181
      dyz     :     0.089930
      dx2y2   :     0.092138
      dxy     :     0.074338
      f0      :     0.004069  f :     0.042300
      f+1     :     0.004607
      f-1     :     0.007653
      f+2     :     0.006651
      f-2     :     0.004514
      f+3     :     0.008015
      f-3     :     0.006790
 64 C s       :     2.803694  s :     2.803694
      pz      :     1.020684  p :     3.031783
      px      :     1.006720
      py      :     1.004379
      dz2     :     0.048505  d :     0.378633
      dxz     :     0.078209
      dyz     :     0.097085
      dx2y2   :     0.062409
      dxy     :     0.092426
      f0      :     0.004120  f :     0.039682
      f+1     :     0.006540
      f-1     :     0.005419
      f+2     :     0.004123
      f-2     :     0.006460
      f+3     :     0.007119
      f-3     :     0.005901
 65 H s       :     0.806843  s :     0.806843
      pz      :     0.031524  p :     0.056890
      px      :     0.013326
      py      :     0.012041
 66 H s       :     0.807335  s :     0.807335
      pz      :     0.012835  p :     0.061494
      px      :     0.033932
      py      :     0.014727
 67 H s       :     0.808178  s :     0.808178
      pz      :     0.016057  p :     0.058359
      px      :     0.028174
      py      :     0.014128
 68 H s       :     0.804698  s :     0.804698
      pz      :     0.025790  p :     0.068661
      px      :     0.016038
      py      :     0.026834
 69 H s       :     0.808793  s :     0.808793
      pz      :     0.037991  p :     0.069768
      px      :     0.016308
      py      :     0.015469
 70 H s       :     0.803346  s :     0.803346
      pz      :     0.015030  p :     0.063814
      px      :     0.023708
      py      :     0.025076
 71 H s       :     0.806148  s :     0.806148
      pz      :     0.029678  p :     0.064149
      px      :     0.014629
      py      :     0.019842
 72 H s       :     0.803802  s :     0.803802
      pz      :     0.022311  p :     0.070339
      px      :     0.031665
      py      :     0.016363
 73 H s       :     0.806738  s :     0.806738
      pz      :     0.021872  p :     0.064988
      px      :     0.020099
      py      :     0.023017
 74 H s       :     0.808042  s :     0.808042
      pz      :     0.027924  p :     0.066979
      px      :     0.018170
      py      :     0.020885
 75 C s       :     2.798845  s :     2.798845
      pz      :     1.011350  p :     3.031497
      px      :     1.027501
      py      :     0.992646
      dz2     :     0.060869  d :     0.374800
      dxz     :     0.072622
      dyz     :     0.095167
      dx2y2   :     0.082650
      dxy     :     0.063492
      f0      :     0.007337  f :     0.040172
      f+1     :     0.004231
      f-1     :     0.005196
      f+2     :     0.005685
      f-2     :     0.006693
      f+3     :     0.005587
      f-3     :     0.005443
 76 C s       :     2.792087  s :     2.792087
      pz      :     1.009712  p :     3.020077
      px      :     1.019765
      py      :     0.990601
      dz2     :     0.072466  d :     0.404975
      dxz     :     0.082900
      dyz     :     0.086763
      dx2y2   :     0.097906
      dxy     :     0.064941
      f0      :     0.004422  f :     0.043773
      f+1     :     0.005272
      f-1     :     0.008576
      f+2     :     0.007258
      f-2     :     0.006228
      f+3     :     0.006749
      f-3     :     0.005268
 77 C s       :     2.774218  s :     2.774218
      pz      :     1.014878  p :     3.033911
      px      :     1.013245
      py      :     1.005789
      dz2     :     0.065153  d :     0.411218
      dxz     :     0.093111
      dyz     :     0.096417
      dx2y2   :     0.060044
      dxy     :     0.096493
      f0      :     0.007557  f :     0.046382
      f+1     :     0.004634
      f-1     :     0.006690
      f+2     :     0.007269
      f-2     :     0.007446
      f+3     :     0.006463
      f-3     :     0.006324
 78 C s       :     2.795919  s :     2.795919
      pz      :     1.007377  p :     3.019299
      px      :     1.018661
      py      :     0.993261
      dz2     :     0.086588  d :     0.403082
      dxz     :     0.045503
      dyz     :     0.084723
      dx2y2   :     0.111170
      dxy     :     0.075098
      f0      :     0.005195  f :     0.042701
      f+1     :     0.004490
      f-1     :     0.006191
      f+2     :     0.006758
      f-2     :     0.005440
      f+3     :     0.008640
      f-3     :     0.005987
 79 C s       :     2.794102  s :     2.794102
      pz      :     1.005801  p :     3.034602
      px      :     1.028065
      py      :     1.000736
      dz2     :     0.097090  d :     0.387321
      dxz     :     0.064900
      dyz     :     0.065547
      dx2y2   :     0.064837
      dxy     :     0.094947
      f0      :     0.005236  f :     0.042181
      f+1     :     0.006739
      f-1     :     0.005983
      f+2     :     0.007467
      f-2     :     0.004390
      f+3     :     0.005421
      f-3     :     0.006944
 80 H s       :     0.806741  s :     0.806741
      pz      :     0.021562  p :     0.068421
      px      :     0.018280
      py      :     0.028579
 81 H s       :     0.806638  s :     0.806638
      pz      :     0.019825  p :     0.069661
      px      :     0.033219
      py      :     0.016616
 82 H s       :     0.803832  s :     0.803832
      pz      :     0.015825  p :     0.066209
      px      :     0.034969
      py      :     0.015415
 83 H s       :     0.797775  s :     0.797775
      pz      :     0.026399  p :     0.058921
      px      :     0.020077
      py      :     0.012445
 84 H s       :     0.801124  s :     0.801124
      pz      :     0.021829  p :     0.063602
      px      :     0.024318
      py      :     0.017454
 85 H s       :     0.803449  s :     0.803449
      pz      :     0.021089  p :     0.072531
      px      :     0.024030
      py      :     0.027412
 86 H s       :     0.801762  s :     0.801762
      pz      :     0.032445  p :     0.059705
      px      :     0.012455
      py      :     0.014805
 87 H s       :     0.805532  s :     0.805532
      pz      :     0.016226  p :     0.067902
      px      :     0.036687
      py      :     0.014989
 88 H s       :     0.807308  s :     0.807308
      pz      :     0.031288  p :     0.062335
      px      :     0.017273
      py      :     0.013774
 89 H s       :     0.810673  s :     0.810673
      pz      :     0.017032  p :     0.072839
      px      :     0.028014
      py      :     0.027792


                      *****************************
                      * 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      6.2238     6.0000    -0.2238     3.9907     3.6782     0.3125
  1 C      6.1815     6.0000    -0.1815     3.9693     3.6636     0.3057
  2 C      6.2102     6.0000    -0.2102     3.9979     3.6870     0.3109
  3 C      6.2365     6.0000    -0.2365     3.9954     3.6837     0.3116
  4 C      6.2278     6.0000    -0.2278     3.9680     3.6531     0.3149
  5 H      0.8885     1.0000     0.1115     0.9813     0.9336     0.0478
  6 H      0.8908     1.0000     0.1092     0.9779     0.9259     0.0520
  7 H      0.8968     1.0000     0.1032     0.9848     0.9357     0.0491
  8 H      0.8929     1.0000     0.1071     0.9800     0.9306     0.0494
  9 H      0.8885     1.0000     0.1115     0.9782     0.9263     0.0519
 10 H      0.8934     1.0000     0.1066     0.9786     0.9268     0.0518
 11 H      0.8870     1.0000     0.1130     0.9795     0.9313     0.0483
 12 H      0.8951     1.0000     0.1049     0.9746     0.9194     0.0552
 13 H      0.9049     1.0000     0.0951     0.9818     0.9268     0.0550
 14 H      0.8826     1.0000     0.1174     0.9763     0.9251     0.0512
 15 C      6.2179     6.0000    -0.2179     3.9797     3.6615     0.3182
 16 C      6.2344     6.0000    -0.2344     4.0072     3.6864     0.3209
 17 C      6.2330     6.0000    -0.2330     3.9966     3.6747     0.3220
 18 C      6.2330     6.0000    -0.2330     4.0021     3.6851     0.3170
 19 C      6.1979     6.0000    -0.1979     3.9880     3.6763     0.3117
 20 H      0.8850     1.0000     0.1150     0.9755     0.9238     0.0517
 21 H      0.8957     1.0000     0.1043     0.9749     0.9237     0.0512
 22 H      0.8838     1.0000     0.1162     0.9745     0.9191     0.0554
 23 H      0.8843     1.0000     0.1157     0.9742     0.9238     0.0505
 24 H      0.8783     1.0000     0.1217     0.9762     0.9241     0.0521
 25 H      0.8990     1.0000     0.1010     0.9809     0.9275     0.0534
 26 H      0.8804     1.0000     0.1196     0.9784     0.9294     0.0490
 27 H      0.8911     1.0000     0.1089     0.9747     0.9226     0.0521
 28 H      0.8879     1.0000     0.1121     0.9779     0.9284     0.0494
 29 H      0.8987     1.0000     0.1013     0.9795     0.9304     0.0491
 30 C      6.1852     6.0000    -0.1852     3.9609     3.6500     0.3108
 31 C      6.2441     6.0000    -0.2441     4.0009     3.6790     0.3220
 32 C      6.2248     6.0000    -0.2248     3.9823     3.6646     0.3177
 33 C      6.2145     6.0000    -0.2145     4.0037     3.6876     0.3161
 34 C      6.2396     6.0000    -0.2396     3.9988     3.6743     0.3245
 35 H      0.8896     1.0000     0.1104     0.9814     0.9307     0.0507
 36 H      0.8941     1.0000     0.1059     0.9822     0.9315     0.0507
 37 H      0.8864     1.0000     0.1136     0.9740     0.9226     0.0515
 38 H      0.8954     1.0000     0.1046     0.9804     0.9279     0.0525
 39 H      0.8911     1.0000     0.1089     0.9743     0.9226     0.0517
 40 H      0.8766     1.0000     0.1234     0.9846     0.9366     0.0480
 41 H      0.8887     1.0000     0.1113     0.9754     0.9237     0.0517
 42 H      0.8872     1.0000     0.1128     0.9765     0.9253     0.0512
 43 H      0.8812     1.0000     0.1188     0.9725     0.9192     0.0533
 44 H      0.9000     1.0000     0.1000     0.9808     0.9248     0.0560
 45 C      6.2402     6.0000    -0.2402     3.9919     3.6673     0.3246
 46 C      6.2377     6.0000    -0.2377     4.0152     3.6916     0.3236
 47 C      6.2384     6.0000    -0.2384     3.9786     3.6568     0.3218
 48 C      6.1908     6.0000    -0.1908     3.9859     3.6654     0.3205
 49 C      6.1967     6.0000    -0.1967     4.0199     3.7087     0.3111
 50 H      0.8823     1.0000     0.1177     0.9758     0.9242     0.0516
 51 H      0.9044     1.0000     0.0956     0.9804     0.9249     0.0555
 52 H      0.8820     1.0000     0.1180     0.9745     0.9219     0.0526
 53 H      0.8842     1.0000     0.1158     0.9749     0.9227     0.0523
 54 H      0.8939     1.0000     0.1061     0.9770     0.9244     0.0526
 55 H      0.8926     1.0000     0.1074     0.9814     0.9306     0.0508
 56 H      0.8743     1.0000     0.1257     0.9818     0.9333     0.0485
 57 H      0.9147     1.0000     0.0853     0.9930     0.9390     0.0540
 58 H      0.8901     1.0000     0.1099     0.9785     0.9292     0.0493
 59 H      0.8805     1.0000     0.1195     0.9802     0.9308     0.0494
 60 C      6.2551     6.0000    -0.2551     3.9782     3.6483     0.3299
 61 C      6.2316     6.0000    -0.2316     3.9685     3.6417     0.3268
 62 C      6.2301     6.0000    -0.2301     3.9783     3.6553     0.3229
 63 C      6.2243     6.0000    -0.2243     3.9885     3.6696     0.3190
 64 C      6.2171     6.0000    -0.2171     3.9708     3.6471     0.3237
 65 H      0.8905     1.0000     0.1095     0.9715     0.9164     0.0551
 66 H      0.8791     1.0000     0.1209     0.9740     0.9214     0.0526
 67 H      0.8858     1.0000     0.1142     0.9775     0.9230     0.0544
 68 H      0.8819     1.0000     0.1181     0.9744     0.9243     0.0501
 69 H      0.8813     1.0000     0.1187     0.9816     0.9315     0.0502
 70 H      0.8825     1.0000     0.1175     0.9731     0.9218     0.0512
 71 H      0.8842     1.0000     0.1158     0.9775     0.9267     0.0508
 72 H      0.8863     1.0000     0.1137     0.9759     0.9268     0.0491
 73 H      0.8859     1.0000     0.1141     0.9772     0.9256     0.0517
 74 H      0.8823     1.0000     0.1177     0.9752     0.9254     0.0499
 75 C      6.2291     6.0000    -0.2291     3.9801     3.6581     0.3221
 76 C      6.2026     6.0000    -0.2026     4.0031     3.6846     0.3185
 77 C      6.2011     6.0000    -0.2011     4.0114     3.7013     0.3101
 78 C      6.2370     6.0000    -0.2370     3.9664     3.6409     0.3255
 79 C      6.2444     6.0000    -0.2444     3.9699     3.6460     0.3239
 80 H      0.8857     1.0000     0.1143     0.9794     0.9295     0.0499
 81 H      0.8897     1.0000     0.1103     0.9782     0.9280     0.0502
 82 H      0.8860     1.0000     0.1140     0.9801     0.9302     0.0499
 83 H      0.8893     1.0000     0.1107     0.9784     0.9252     0.0532
 84 H      0.8849     1.0000     0.1151     0.9760     0.9259     0.0501
 85 H      0.8950     1.0000     0.1050     0.9855     0.9362     0.0493
 86 H      0.8957     1.0000     0.1043     0.9776     0.9228     0.0548
 87 H      0.8820     1.0000     0.1180     0.9783     0.9278     0.0505
 88 H      0.8945     1.0000     0.1055     0.9742     0.9213     0.0530
 89 H      0.8826     1.0000     0.1174     0.9785     0.9298     0.0487

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9090 B(  0-C ,  4-C ) :   0.9112 B(  0-C ,  5-H ) :   0.9442 
B(  0-C ,  6-H ) :   0.9422 B(  1-C ,  2-C ) :   0.9245 B(  1-C ,  7-H ) :   0.9457 
B(  1-C ,  8-H ) :   0.9396 B(  2-C ,  3-C ) :   0.9261 B(  2-C ,  9-H ) :   0.9346 
B(  2-C , 10-H ) :   0.9375 B(  3-C ,  4-C ) :   0.9142 B(  3-C , 11-H ) :   0.9475 
B(  3-C , 12-H ) :   0.9258 B(  4-C , 13-H ) :   0.9437 B(  4-C , 14-H ) :   0.9328 
B( 15-C , 16-C ) :   0.9252 B( 15-C , 19-C ) :   0.9128 B( 15-C , 20-H ) :   0.9301 
B( 15-C , 21-H ) :   0.9407 B( 16-C , 17-C ) :   0.9168 B( 16-C , 22-H ) :   0.9281 
B( 16-C , 23-H ) :   0.9388 B( 17-C , 18-C ) :   0.9211 B( 17-C , 24-H ) :   0.9310 
B( 17-C , 25-H ) :   0.9411 B( 18-C , 19-C ) :   0.9201 B( 18-C , 26-H ) :   0.9351 
B( 18-C , 27-H ) :   0.9407 B( 19-C , 28-H ) :   0.9399 B( 19-C , 29-H ) :   0.9476 
B( 30-C , 31-C ) :   0.9164 B( 30-C , 34-C ) :   0.9185 B( 30-C , 35-H ) :   0.9364 
B( 30-C , 36-H ) :   0.9329 B( 31-C , 32-C ) :   0.9143 B( 31-C , 37-H ) :   0.9354 
B( 31-C , 38-H ) :   0.9388 B( 32-C , 33-C ) :   0.9146 B( 32-C , 39-H ) :   0.9368 
B( 32-C , 40-H ) :   0.9382 B( 33-C , 34-C ) :   0.9345 B( 33-C , 41-H ) :   0.9319 
B( 33-C , 42-H ) :   0.9368 B( 34-C , 43-H ) :   0.9220 B( 34-C , 44-H ) :   0.9330 
B( 45-C , 46-C ) :   0.9189 B( 45-C , 49-C ) :   0.9187 B( 45-C , 50-H ) :   0.9303 
B( 45-C , 51-H ) :   0.9366 B( 46-C , 47-C ) :   0.9255 B( 46-C , 52-H ) :   0.9329 
B( 46-C , 53-H ) :   0.9356 B( 47-C , 48-C ) :   0.8978 B( 47-C , 54-H ) :   0.9331 
B( 47-C , 55-H ) :   0.9424 B( 48-C , 49-C ) :   0.9299 B( 48-C , 56-H ) :   0.9339 
B( 48-C , 57-H ) :   0.9414 B( 49-C , 58-H ) :   0.9433 B( 49-C , 59-H ) :   0.9396 
B( 60-C , 61-C ) :   0.9119 B( 60-C , 64-C ) :   0.9096 B( 60-C , 65-H ) :   0.9347 
B( 60-C , 66-H ) :   0.9281 B( 61-C , 62-C ) :   0.8994 B( 61-C , 67-H ) :   0.9268 
B( 61-C , 68-H ) :   0.9443 B( 62-C , 63-C ) :   0.9144 B( 62-C , 69-H ) :   0.9387 
B( 62-C , 70-H ) :   0.9385 B( 63-C , 64-C ) :   0.9099 B( 63-C , 71-H ) :   0.9350 
B( 63-C , 72-H ) :   0.9414 B( 64-C , 73-H ) :   0.9342 B( 64-C , 74-H ) :   0.9366 
B( 75-C , 76-C ) :   0.9184 B( 75-C , 79-C ) :   0.9004 B( 75-C , 80-H ) :   0.9394 
B( 75-C , 81-H ) :   0.9400 B( 76-C , 77-C ) :   0.9355 B( 76-C , 82-H ) :   0.9355 
B( 76-C , 83-H ) :   0.9299 B( 77-C , 78-C ) :   0.9158 B( 77-C , 84-H ) :   0.9342 
B( 77-C , 85-H ) :   0.9383 B( 78-C , 79-C ) :   0.9022 B( 78-C , 86-H ) :   0.9380 
B( 78-C , 87-H ) :   0.9357 B( 79-C , 88-H ) :   0.9401 B( 79-C , 89-H ) :   0.9428 



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

Total time                : 1767.356 sec
Integral trafo            :   17.772 sec (  1.0%)
FC preparation            :   39.935 sec (  2.3%)
I/O of integrals          :    0.576 sec (  0.0%)
K(i,j) Operators          :  100.241 sec (  5.7%)
T(i,j) pair energies      :    8.430 sec (  0.5%)
V-calculation             :    0.134 sec (  0.0%)
V**(-1/2)                 :    0.833 sec (  0.0%)
Gamma(ia|P)               :   92.279 sec (  5.2%)
Gamma-Trafo               :    6.753 sec (  0.4%)
D(virtual)                :    2.754 sec (  0.2%)
D(internal)               :  268.035 sec ( 15.2%)
W(virtual)                :    5.501 sec (  0.3%)
W(internal)               :  584.781 sec ( 33.1%)
L(virtual)                :   82.903 sec (  4.7%)
L(internal)               :    3.332 sec (  0.2%)
G(D)                      :   21.110 sec (  1.2%)
G(Z)                      :   22.041 sec (  1.2%)
Z-Vector Solution         :   55.028 sec (  3.1%)
3-Index Derivative        :  113.477 sec (  6.4%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   22.553 sec (  1.3%)
Separable Gradient (COSX) :  174.389 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.298329289 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00122661   0.03345198   0.01500497
  1:   0.01908952  -0.02517208   0.00331963
  2:  -0.02320385   0.02634683  -0.00507639
  3:  -0.03972956  -0.02884197  -0.03419270
  4:   0.01639459  -0.03339799   0.05207037
  5:   0.00791421  -0.02490084  -0.02909624
  6:  -0.01272225  -0.00175939   0.00150265
  7:   0.01664659   0.02536347  -0.01309533
  8:   0.00735904   0.00408958  -0.01328024
  9:  -0.00225891  -0.01354310  -0.00592041
 10:   0.00086949   0.00301279   0.01409846
 11:  -0.01067505   0.01108164   0.02758708
 12:   0.02717910   0.01612454   0.01022861
 13:  -0.00422337   0.00051074  -0.01534047
 14:  -0.00319910   0.00767884  -0.00594068
 15:   0.02347367   0.00167890   0.00797206
 16:  -0.00240150  -0.00878721  -0.02847578
 17:  -0.03182095   0.00432089  -0.00309510
 18:   0.00361441  -0.01979769   0.00591199
 19:  -0.01487848  -0.01448253  -0.02291781
 20:  -0.00909471   0.00890323   0.00513047
 21:  -0.00238907   0.00492756  -0.00664638
 22:   0.00503543   0.02260909   0.03369817
 23:   0.00264908   0.00117881   0.00981113
 24:   0.01029802  -0.00311412   0.00377038
 25:  -0.00016957  -0.00873711  -0.00984473
 26:  -0.00194458   0.00871426   0.00394229
 27:  -0.00052635   0.01275683  -0.01994938
 28:   0.00775767   0.00929821  -0.00497078
 29:   0.00995373  -0.01956412   0.02542077
 30:   0.00077072   0.01777426  -0.01152692
 31:  -0.02094628   0.00318084   0.00514096
 32:   0.02535169   0.03032900  -0.02830095
 33:  -0.00397588   0.02144693   0.01401619
 34:   0.04782766  -0.03769167   0.00490208
 35:   0.00888618  -0.01358641  -0.00619570
 36:   0.00298574  -0.01891737  -0.00130028
 37:  -0.00135112  -0.00316023   0.01443835
 38:   0.00358695   0.00701095   0.00269227
 39:   0.00023105  -0.00160480   0.00187996
 40:  -0.01759691  -0.01816444   0.00983193
 41:  -0.00996474  -0.01083423   0.00533206
 42:   0.00087857   0.00526535  -0.00295660
 43:  -0.02820872  -0.01369292   0.00965261
 44:  -0.01001732   0.03123450  -0.01691334
 45:   0.01952941   0.03416430   0.00544296
 46:   0.00509992   0.01099282  -0.00085280
 47:   0.01916202  -0.01512064   0.02040934
 48:  -0.02167965   0.04597777  -0.02146415
 49:  -0.02068675  -0.00218263   0.01448127
 50:   0.00204330  -0.01047643   0.00543766
 51:  -0.02376001  -0.00541586  -0.00828939
 52:  -0.01035695  -0.01192031  -0.00786894
 53:   0.01466660  -0.01006257   0.00223590
 54:  -0.00256834   0.00937270  -0.00874593
 55:  -0.00552055  -0.00230439   0.00306601
 56:  -0.00172937  -0.00961948   0.00210796
 57:   0.01134886  -0.01922472   0.00124216
 58:   0.01447615  -0.00874394   0.00772098
 59:  -0.00002110  -0.00519944  -0.01574351
 60:  -0.01237617   0.01616762   0.02221645
 61:   0.01607129   0.01222779  -0.01564726
 62:   0.01702493  -0.01059803   0.03070216
 63:   0.02724397  -0.00542981   0.00725635
 64:   0.00599544  -0.01864751  -0.01696626
 65:   0.00483836   0.00411956  -0.03139459
 66:  -0.01798737  -0.00836988  -0.00887556
 67:  -0.02867227   0.01254356   0.00389827
 68:  -0.00662806  -0.00957663  -0.00074383
 69:   0.01038283  -0.00134007  -0.01087951
 70:   0.00123579   0.01108393  -0.00273311
 71:   0.00248262  -0.00210329   0.00753794
 72:  -0.01638517   0.00312572   0.00903950
 73:   0.00000744  -0.00422472   0.00483447
 74:  -0.00228574   0.00124608   0.00017244
 75:   0.01289195   0.02423606  -0.02483152
 76:   0.01326725  -0.03337432   0.01646807
 77:   0.01369387  -0.03609967  -0.03129553
 78:  -0.00495027  -0.00824161  -0.04337100
 79:  -0.04336737   0.03029586   0.00059123
 80:  -0.00358056   0.00120553   0.01482181
 81:  -0.01337485  -0.00325466  -0.00033593
 82:  -0.00092258  -0.00366426   0.00780525
 83:  -0.01700789   0.00869018  -0.01615536
 84:   0.00029595  -0.00607418   0.00531115
 85:   0.00992773   0.02417528   0.01749637
 86:   0.00849018  -0.00056272   0.02220498
 87:   0.00229004   0.01002082   0.00850737
 88:  -0.00372211   0.00054024   0.01703347
 89:   0.02697612  -0.00685161   0.00591196

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.262590
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.298329289050
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.881460, 40.681941 31.579300)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.27090      -0.17951       0.05964
Nuclear contribution   :     -0.28117       0.20887      -0.09640
                        -----------------------------------------
Total Dipole Moment    :     -0.01027       0.02936      -0.03676
                        -----------------------------------------
Magnitude (a.u.)       :      0.04816
Magnitude (Debye)      :      0.12240



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003195     0.002061     0.001651 
Rotational constants in MHz :    95.788026    61.775006    49.506468 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.023183    -0.019814     0.037270 
x,y,z [Debye]:     0.058926    -0.050364     0.094732 

 

                         *** 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  = (36.881460, 40.681941 31.579300)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.26937      -0.17901       0.06003
Nuclear contribution   :     -0.28117       0.20887      -0.09640
                        -----------------------------------------
Total Dipole Moment    :     -0.01180       0.02985      -0.03637
                        -----------------------------------------
Magnitude (a.u.)       :      0.04851
Magnitude (Debye)      :      0.12331



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003195     0.002061     0.001651 
Rotational constants in MHz :    95.788026    61.775006    49.506468 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.021979    -0.019884     0.038406 
x,y,z [Debye]:     0.055866    -0.050542     0.097621 

 

                           *** 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  = (36.881460, 40.681941 31.579300)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.25499      -0.18096       0.06491
Nuclear contribution   :     -0.28117       0.20887      -0.09640
                        -----------------------------------------
Total Dipole Moment    :     -0.02618       0.02791      -0.03149
                        -----------------------------------------
Magnitude (a.u.)       :      0.04956
Magnitude (Debye)      :      0.12597



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003195     0.002061     0.001651 
Rotational constants in MHz :    95.788026    61.775006    49.506468 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.007775    -0.022595     0.043416 
x,y,z [Debye]:     0.019763    -0.057431     0.110355 

 

Timings for individual modules:

Sum of individual times         ...     2007.977 sec (=  33.466 min)
GTO integral calculation        ...        7.801 sec (=   0.130 min)   0.4 %
SCF iterations                  ...      229.213 sec (=   3.820 min)  11.4 %
MP2 module                      ...     1770.963 sec (=  29.516 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 34 seconds 249 msec
