
                                 *****************
                                 * 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  21.85  13.85  20.82  #1
| 14>   C  22.92  14.65  20.02  #2
| 15>   C  22.17  15.47  18.98  #3
| 16>   C  20.66  15.54  19.44  #4
| 17>   C  20.47  14.67  20.72  #5
| 18>   H  22.16  13.75  21.88  #6
| 19>   H  21.71  12.93  20.38  #7
| 20>   H  23.64  14.01  19.54  #8
| 21>   H  23.45  15.33  20.76  #9
| 22>   H  22.16  15.02  17.97  #10
| 23>   H  22.68  16.46  18.77  #11
| 24>   H  20.06  15.17  18.63  #12
| 25>   H  20.28  16.56  19.64  #13
| 26>   H  19.55  14.04  20.74  #14
| 27>   H  20.29  15.22  21.61  #15
| 28>   C  21.96  16.93  15.29  #16
| 29>   C  21.14  18.23  15.4  #17
| 30>   C  19.73  17.75  15.08  #18
| 31>   C  19.57  16.23  15.34  #19
| 32>   C  21.04  15.69  15.18  #20
| 33>   H  22.71  16.95  16.11  #21
| 34>   H  22.55  16.89  14.38  #22
| 35>   H  21.55  18.88  14.62  #23
| 36>   H  21.27  18.7  16.4  #24
| 37>   H  19.46  17.84  14.06  #25
| 38>   H  18.89  18.4  15.46  #26
| 39>   H  18.85  15.75  14.62  #27
| 40>   H  19.11  16.17  16.31  #28
| 41>   H  21.11  15.14  14.28  #29
| 42>   H  21.31  14.98  16.02  #30
| 43>   C  15.67  17.9  19.53  #31
| 44>   C  17.05  17.27  19.59  #32
| 45>   C  16.87  15.78  19.28  #33
| 46>   C  15.42  15.46  19.83  #34
| 47>   C  14.54  16.84  19.88  #35
| 48>   H  15.51  18.27  18.52  #36
| 49>   H  15.77  18.78  20.09  #37
| 50>   H  17.61  17.55  20.53  #38
| 51>   H  17.68  17.69  18.82  #39
| 52>   H  17.57  15.19  19.71  #40
| 53>   H  17.08  15.65  18.21  #41
| 54>   H  15.54  15.16  20.85  #42
| 55>   H  14.88  14.68  19.38  #43
| 56>   H  14.11  17.1  20.82  #44
| 57>   H  13.91  16.97  19  #45
| 58>   C  17.29  16.94  23.33  #46
| 59>   C  18.56  17.58  22.82  #47
| 60>   C  18.27  19.12  22.76  #48
| 61>   C  16.85  19.38  23.19  #49
| 62>   C  16.18  18.06  23.41  #50
| 63>   H  17.51  16.54  24.36  #51
| 64>   H  17.01  16.13  22.67  #52
| 65>   H  18.99  17.17  21.88  #53
| 66>   H  19.38  17.36  23.54  #54
| 67>   H  18.28  19.47  21.75  #55
| 68>   H  18.93  19.78  23.27  #56
| 69>   H  16.28  20.01  22.43  #57
| 70>   H  16.92  19.97  24.15  #58
| 71>   H  15.27  17.94  22.71  #59
| 72>   H  15.74  18.16  24.42  #60
| 73>   C  25.07  13.67  14.8  #61
| 74>   C  24.95  12.11  14.68  #62
| 75>   C  24.34  11.62  16.02  #63
| 76>   C  24.45  12.82  16.98  #64
| 77>   C  24.85  14.06  16.25  #65
| 78>   H  24.35  14.2  14.19  #66
| 79>   H  26.06  14.03  14.38  #67
| 80>   H  25.95  11.64  14.55  #68
| 81>   H  24.18  11.89  13.89  #69
| 82>   H  24.93  10.79  16.41  #70
| 83>   H  23.35  11.27  15.82  #71
| 84>   H  25.16  12.61  17.74  #72
| 85>   H  23.52  12.98  17.55  #73
| 86>   H  25.72  14.51  16.73  #74
| 87>   H  24.05  14.81  16.43  #75
| 88>   C  19.32  14.55  26.47  #76
| 89>   C  20.19  13.42  27.18  #77
| 90>   C  20.04  12.19  26.26  #78
| 91>   C  19.38  12.61  24.9  #79
| 92>   C  18.97  14.14  25.07  #80
| 93>   H  19.98  15.41  26.4  #81
| 94>   H  18.56  14.91  27.1  #82
| 95>   H  19.7  13.32  28.18  #83
| 96>   H  21.19  13.73  27.35  #84
| 97>   H  19.45  11.34  26.69  #85
| 98>   H  21.05  11.92  25.95  #86
| 99>   H  18.54  11.93  24.75  #87
|100>   H  20.04  12.29  24.11  #88
|101>   H  17.92  14.32  24.82  #89
|102>   H  19.52  14.76  24.47  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.850000   13.850000   20.820000
  C     22.920000   14.650000   20.020000
  C     22.170000   15.470000   18.980000
  C     20.660000   15.540000   19.440000
  C     20.470000   14.670000   20.720000
  H     22.160000   13.750000   21.880000
  H     21.710000   12.930000   20.380000
  H     23.640000   14.010000   19.540000
  H     23.450000   15.330000   20.760000
  H     22.160000   15.020000   17.970000
  H     22.680000   16.460000   18.770000
  H     20.060000   15.170000   18.630000
  H     20.280000   16.560000   19.640000
  H     19.550000   14.040000   20.740000
  H     20.290000   15.220000   21.610000
  C     21.960000   16.930000   15.290000
  C     21.140000   18.230000   15.400000
  C     19.730000   17.750000   15.080000
  C     19.570000   16.230000   15.340000
  C     21.040000   15.690000   15.180000
  H     22.710000   16.950000   16.110000
  H     22.550000   16.890000   14.380000
  H     21.550000   18.880000   14.620000
  H     21.270000   18.700000   16.400000
  H     19.460000   17.840000   14.060000
  H     18.890000   18.400000   15.460000
  H     18.850000   15.750000   14.620000
  H     19.110000   16.170000   16.310000
  H     21.110000   15.140000   14.280000
  H     21.310000   14.980000   16.020000
  C     15.670000   17.900000   19.530000
  C     17.050000   17.270000   19.590000
  C     16.870000   15.780000   19.280000
  C     15.420000   15.460000   19.830000
  C     14.540000   16.840000   19.880000
  H     15.510000   18.270000   18.520000
  H     15.770000   18.780000   20.090000
  H     17.610000   17.550000   20.530000
  H     17.680000   17.690000   18.820000
  H     17.570000   15.190000   19.710000
  H     17.080000   15.650000   18.210000
  H     15.540000   15.160000   20.850000
  H     14.880000   14.680000   19.380000
  H     14.110000   17.100000   20.820000
  H     13.910000   16.970000   19.000000
  C     17.290000   16.940000   23.330000
  C     18.560000   17.580000   22.820000
  C     18.270000   19.120000   22.760000
  C     16.850000   19.380000   23.190000
  C     16.180000   18.060000   23.410000
  H     17.510000   16.540000   24.360000
  H     17.010000   16.130000   22.670000
  H     18.990000   17.170000   21.880000
  H     19.380000   17.360000   23.540000
  H     18.280000   19.470000   21.750000
  H     18.930000   19.780000   23.270000
  H     16.280000   20.010000   22.430000
  H     16.920000   19.970000   24.150000
  H     15.270000   17.940000   22.710000
  H     15.740000   18.160000   24.420000
  C     25.070000   13.670000   14.800000
  C     24.950000   12.110000   14.680000
  C     24.340000   11.620000   16.020000
  C     24.450000   12.820000   16.980000
  C     24.850000   14.060000   16.250000
  H     24.350000   14.200000   14.190000
  H     26.060000   14.030000   14.380000
  H     25.950000   11.640000   14.550000
  H     24.180000   11.890000   13.890000
  H     24.930000   10.790000   16.410000
  H     23.350000   11.270000   15.820000
  H     25.160000   12.610000   17.740000
  H     23.520000   12.980000   17.550000
  H     25.720000   14.510000   16.730000
  H     24.050000   14.810000   16.430000
  C     19.320000   14.550000   26.470000
  C     20.190000   13.420000   27.180000
  C     20.040000   12.190000   26.260000
  C     19.380000   12.610000   24.900000
  C     18.970000   14.140000   25.070000
  H     19.980000   15.410000   26.400000
  H     18.560000   14.910000   27.100000
  H     19.700000   13.320000   28.180000
  H     21.190000   13.730000   27.350000
  H     19.450000   11.340000   26.690000
  H     21.050000   11.920000   25.950000
  H     18.540000   11.930000   24.750000
  H     20.040000   12.290000   24.110000
  H     17.920000   14.320000   24.820000
  H     19.520000   14.760000   24.470000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   41.290516   26.172707   39.344098
   1 C     6.0000    0    12.011   43.312523   27.684488   37.832317
   2 C     6.0000    0    12.011   41.895228   29.234063   35.867002
   3 C     6.0000    0    12.011   39.041742   29.366344   36.736276
   4 C     6.0000    0    12.011   38.682694   27.722282   39.155125
   5 H     1.0000    0     1.008   41.876331   25.983734   41.347208
   6 H     1.0000    0     1.008   41.025954   24.434159   38.512619
   7 H     1.0000    0     1.008   44.673126   26.475063   36.925249
   8 H     1.0000    0     1.008   44.314078   28.969502   39.230715
   9 H     1.0000    0     1.008   41.876331   28.383687   33.958379
  10 H     1.0000    0     1.008   42.858989   31.104892   35.470160
  11 H     1.0000    0     1.008   37.907906   28.667145   35.205598
  12 H     1.0000    0     1.008   38.323646   31.293865   37.114221
  13 H     1.0000    0     1.008   36.944146   26.531755   39.192920
  14 H     1.0000    0     1.008   38.342543   28.761632   40.836982
  15 C     6.0000    0    12.011   41.498386   31.993063   28.893913
  16 C     6.0000    0    12.011   39.948810   34.449707   29.101782
  17 C     6.0000    0    12.011   37.284297   33.542639   28.497070
  18 C     6.0000    0    12.011   36.981940   30.670255   28.988399
  19 C     6.0000    0    12.011   39.759838   29.649803   28.686043
  20 H     1.0000    0     1.008   42.915681   32.030858   30.443488
  21 H     1.0000    0     1.008   42.613324   31.917474   27.174262
  22 H     1.0000    0     1.008   40.723598   35.678029   27.627796
  23 H     1.0000    0     1.008   40.194475   35.337879   30.991509
  24 H     1.0000    0     1.008   36.774071   33.712714   26.569549
  25 H     1.0000    0     1.008   35.696927   34.770961   29.215166
  26 H     1.0000    0     1.008   35.621338   29.763187   27.627796
  27 H     1.0000    0     1.008   36.112666   30.556872   30.821433
  28 H     1.0000    0     1.008   39.892119   28.610454   26.985289
  29 H     1.0000    0     1.008   40.270064   28.308097   30.273413
  30 C     6.0000    0    12.011   29.612009   33.826098   36.906351
  31 C     6.0000    0    12.011   32.219831   32.635570   37.019735
  32 C     6.0000    0    12.011   31.879680   29.819878   36.433920
  33 C     6.0000    0    12.011   29.139577   29.215166   37.473269
  34 C     6.0000    0    12.011   27.476618   31.822988   37.567756
  35 H     1.0000    0     1.008   29.309652   34.525296   34.997728
  36 H     1.0000    0     1.008   29.800981   35.489057   37.964598
  37 H     1.0000    0     1.008   33.278077   33.164694   38.796078
  38 H     1.0000    0     1.008   33.410358   33.429255   35.564646
  39 H     1.0000    0     1.008   33.202488   28.704940   37.246502
  40 H     1.0000    0     1.008   32.276522   29.574214   34.411913
  41 H     1.0000    0     1.008   29.366344   28.648248   39.400790
  42 H     1.0000    0     1.008   28.119125   27.741180   36.622892
  43 H     1.0000    0     1.008   26.664036   32.314317   39.344098
  44 H     1.0000    0     1.008   26.286091   32.068652   35.904797
  45 C     6.0000    0    12.011   32.673365   32.011961   44.087311
  46 C     6.0000    0    12.011   35.073317   33.221385   43.123550
  47 C     6.0000    0    12.011   34.525296   36.131564   43.010167
  48 C     6.0000    0    12.011   31.841885   36.622892   43.822749
  49 C     6.0000    0    12.011   30.575769   34.128454   44.238489
  50 H     1.0000    0     1.008   33.089105   31.256070   46.033729
  51 H     1.0000    0     1.008   32.144242   30.481283   42.840091
  52 H     1.0000    0     1.008   35.885899   32.446598   41.347208
  53 H     1.0000    0     1.008   36.622892   32.805646   44.484153
  54 H     1.0000    0     1.008   34.544194   36.792968   41.101543
  55 H     1.0000    0     1.008   35.772516   37.378783   43.973927
  56 H     1.0000    0     1.008   30.764741   37.813420   42.386557
  57 H     1.0000    0     1.008   31.974166   37.737831   45.636886
  58 H     1.0000    0     1.008   28.856118   33.901687   42.915681
  59 H     1.0000    0     1.008   29.744289   34.317427   46.147112
  60 C     6.0000    0    12.011   47.375434   25.832556   27.967947
  61 C     6.0000    0    12.011   47.148667   22.884583   27.741180
  62 C     6.0000    0    12.011   45.995934   21.958618   30.273413
  63 C     6.0000    0    12.011   46.203804   24.226289   32.087550
  64 C     6.0000    0    12.011   46.959694   26.569549   30.708050
  65 H     1.0000    0     1.008   46.014831   26.834111   26.815214
  66 H     1.0000    0     1.008   49.246263   26.512858   27.174262
  67 H     1.0000    0     1.008   49.038393   21.996412   27.495515
  68 H     1.0000    0     1.008   45.693578   22.468844   26.248296
  69 H     1.0000    0     1.008   47.110873   20.390145   31.010406
  70 H     1.0000    0     1.008   44.125105   21.297214   29.895467
  71 H     1.0000    0     1.008   47.545510   23.829447   33.523742
  72 H     1.0000    0     1.008   44.446359   24.528645   33.164694
  73 H     1.0000    0     1.008   48.603756   27.419926   31.615118
  74 H     1.0000    0     1.008   45.447914   27.986844   31.048200
  75 C     6.0000    0    12.011   36.509509   27.495515   50.021051
  76 C     6.0000    0    12.011   38.153571   25.360125   51.362756
  77 C     6.0000    0    12.011   37.870112   23.035762   49.624208
  78 C     6.0000    0    12.011   36.622892   23.829447   47.054181
  79 C     6.0000    0    12.011   35.848105   26.720728   47.375434
  80 H     1.0000    0     1.008   37.756728   29.120680   49.888770
  81 H     1.0000    0     1.008   35.073317   28.175817   51.211578
  82 H     1.0000    0     1.008   37.227605   25.171152   53.252482
  83 H     1.0000    0     1.008   40.043297   25.945940   51.684010
  84 H     1.0000    0     1.008   36.755173   21.429494   50.436791
  85 H     1.0000    0     1.008   39.778735   22.525536   49.038393
  86 H     1.0000    0     1.008   35.035523   22.544433   46.770722
  87 H     1.0000    0     1.008   37.870112   23.224734   45.561297
  88 H     1.0000    0     1.008   33.863892   27.060878   46.903003
  89 H     1.0000    0     1.008   36.887454   27.892358   46.241598

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.557209041844     0.00000000     0.00000000
 C      2   1   0     1.522005256233   106.81190482     0.00000000
 C      3   2   1     1.580063289872   107.20903283    18.12465599
 C      4   3   2     1.559294712362   109.31192166   356.02730766
 H      1   2   3     1.108918391948   110.20116466   214.58380108
 H      1   2   3     1.029368738597   109.45173096    91.65730668
 H      2   1   3     1.076289923766   112.53772374   238.94234738
 H      2   1   3     1.136177802987   107.06152611   118.54691492
 H      3   2   1     1.105757658802   114.16313818   261.07015051
 H      3   2   1     1.133269606051   112.05599763   147.06319245
 H      4   3   2     1.073778375644   107.40481624   235.47112536
 H      4   3   2     1.106706826581   114.93427272   118.81848999
 H      5   4   3     1.115212984142   115.49505647   222.68070590
 H      5   4   3     1.061602562167   114.82133360   109.80579824
 C     10   3   2     3.297044130733   120.48087302   208.68483716
 C     16  10   3     1.540941270782   117.57964974   326.71610587
 C     17  16  10     1.523450032000   102.22260190   273.55142313
 C     18  17  16     1.550354798103   111.66605081    22.62347732
 C     16  10   3     1.547934107125    68.26909082   223.14591468
 H     16  10   3     1.111440506730    50.93407283    56.67154242
 H     16  10   3     1.085264944610   128.84742226   133.00637842
 H     17  16  10     1.094988584415   104.51860891   156.04051949
 H     17  16  10     1.112564604866   111.00054285    37.22645901
 H     18  17  16     1.058961755683   114.30054715   266.68570739
 H     18  17  16     1.128051417268   115.90530144   157.79513128
 H     19  18  17     1.125699782358   112.13545897   213.05098590
 H     19  18  17     1.075220907535   104.48661865    98.41580931
 H     20  16  10     1.057071426158   115.97286492   228.91820723
 H     20  16  10     1.132519315509   107.92692175   348.65895114
 C     13   4   3     4.802062057075   125.63875427   156.82460843
 C     31  13   4     1.518189711466     8.38016728    20.46293130
 C     32  31  13     1.532514273996   106.78006305   199.29083790
 C     33  32  31     1.583477186448   103.51937280   329.52150317
 C     31  13   4     1.588395416765   119.45170768    29.24822858
 H     31  13   4     1.087474137624   104.91955317   266.62425197
 H     31  13   4     1.047854951794    97.49781658   160.98571579
 H     32  31  37     1.129424632280   112.37780779    28.07404702
 H     32  31  37     1.079907403438   109.92030378   275.23252133
 H     33  32  31     1.011434624679   113.56949951   208.31993605
 H     33  32  31     1.098134782256   106.84219376    96.31519738
 H     34  33  32     1.069953270008   106.56377815   270.00295808
 H     34  33  32     1.050000000000   118.17704883   152.31680323
 H     35  31  13     1.065879918190   108.57463281   109.72128380
 H     35  31  13     1.090045870594    98.84074360   231.88870525
 C     38  32  31     2.883487471795   134.48425441    68.52837821
 C     46  38  32     1.510827587781    59.29014809   167.43861376
 C     47  46  38     1.568215546409   105.87001777    84.11999000
 C     48  47  46     1.506286825276   109.44564666   358.55423268
 C     49  48  47     1.496562728388   108.16570741   355.17007322
 H     46  38  32     1.126632149373   160.25353143   117.20248745
 H     46  38  32     1.081711606668    66.08749966    34.45799210
 H     47  46  38     1.112025179571   117.01379522   316.30233843
 H     47  46  38     1.113193604006   108.49077477   203.08472772
 H     48  47  46     1.068971468282   110.85143631   245.82155343
 H     48  47  46     1.063625874074   118.44145450   125.60137038
 H     49  48  47     1.139912277327   112.11476086   232.20400935
 H     49  48  47     1.128981842192   105.93198856   114.62450541
 H     50  49  48     1.154339638062   110.82263413   240.20537673
 H     50  49  48     1.106209745030   103.44762547   128.77314113
 C     22  16  10     4.110377111653   106.05109656     2.90251172
 C     61  22  16     1.569203619675   136.39327641    77.71615040
 C     62  61  22     1.551708735556   106.13805134   279.26418856
 C     63  62  61     1.540681667315   105.31146835   346.47787104
 C     64  63  62     1.493485855306   111.17614702    10.27109318
 H     61  22  16     1.082312339392    31.89099145   130.19072656
 H     61  22  16     1.134063490286   104.39936351   220.79662718
 H     62  61  22     1.112564604866   111.11065993   161.24607277
 H     62  61  22     1.124899995555   107.48621621    32.34225129
 H     63  62  61     1.090458619114   109.66439086   228.91847819
 H     63  62  61     1.068924693325   107.81289776   110.85735768
 H     64  63  62     1.061037228376   109.87296058   248.78547293
 H     64  63  62     1.102451813006   112.02257581   135.09223113
 H     65  64  63     1.090779537762   109.94115001   232.85785783
 H     65  64  63     1.111260545507   106.76061825   121.84011600
 C     51  46  38     3.418815584380   150.95969885   346.06934713
 C     76  51  46     1.593078780224   167.70382272   328.65796047
 C     77  76  51     1.543308135143   104.27415817   342.07018507
 C     78  77  76     1.568948692596   110.13710184    11.75055036
 C     76  51  46     1.500199986668    57.28994237   323.71577644
 H     76  51  46     1.086324076876    79.69311645    82.18777569
 H     76  51  46     1.050761628534    77.74214349   186.94042824
 H     77  76  82     1.118078709215   102.86864172     1.25944102
 H     77  76  82     1.060660171780   112.27167842   246.32110384
 H     78  77  76     1.120490963819   115.27749770   248.84381429
 H     78  77  76     1.090458619114   106.06823055   121.49412606
 H     79  78  77     1.091100362020   106.03279419   231.76958783
 H     79  78  77     1.078007421125   107.35104585   124.78599610
 H     80  76  51     1.094257739292   113.08623640   313.50591266
 H     80  76  51     1.023181313356   104.84620832    68.99201008

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.942698622351     0.00000000     0.00000000
 C      2   1   0     2.876173108668   106.81190482     0.00000000
 C      3   2   1     2.985886892120   107.20903283    18.12465599
 C      4   3   2     2.946639968436   109.31192166   356.02730766
 H      1   2   3     2.095552065650   110.20116466   214.58380108
 H      1   2   3     1.945225006768   109.45173096    91.65730668
 H      2   1   3     2.033893196617   112.53772374   238.94234738
 H      2   1   3     2.147064887085   107.06152611   118.54691492
 H      3   2   1     2.089579145622   114.16313818   261.07015051
 H      3   2   1     2.141569191334   112.05599763   147.06319245
 H      4   3   2     2.029147058493   107.40481624   235.47112536
 H      4   3   2     2.091372812778   114.93427272   118.81848999
 H      5   4   3     2.107447121022   115.49505647   222.68070590
 H      5   4   3     2.006138105565   114.82133360   109.80579824
 C     10   3   2     6.230510458538   120.48087302   208.68483716
 C     16  10   3     2.911956990235   117.57964974   326.71610587
 C     17  16  10     2.878903339193   102.22260190   273.55142313
 C     18  17  16     2.929745978825   111.66605081    22.62347732
 C     16  10   3     2.925171535822    68.26909082   223.14591468
 H     16  10   3     2.100318171866    50.93407283    56.67154242
 H     16  10   3     2.050853528059   128.84742226   133.00637842
 H     17  16  10     2.069228544315   104.51860891   156.04051949
 H     17  16  10     2.102442409491   111.00054285    37.22645901
 H     18  17  16     2.001147704538   114.30054715   266.68570739
 H     18  17  16     2.131708243618   115.90530144   157.79513128
 H     19  18  17     2.127264297671   112.13545897   213.05098590
 H     19  18  17     2.031873048707   104.48661865    98.41580931
 H     20  16  10     1.997575499432   115.97286492   228.91820723
 H     20  16  10     2.140151347687   107.92692175   348.65895114
 C     13   4   3     9.074582165966   125.63875427   156.82460843
 C     31  13   4     2.868962774007     8.38016728    20.46293130
 C     32  31  13     2.896032274177   106.78006305   199.29083790
 C     33  32  31     2.992338221698   103.51937280   329.52150317
 C     31  13   4     3.001632330062   119.45170768    29.24822858
 H     31  13   4     2.055028297831   104.91955317   266.62425197
 H     31  13   4     1.980158886965    97.49781658   160.98571579
 H     32  31  37     2.134303243913   112.37780779    28.07404702
 H     32  31  37     2.040729242492   109.92030378   275.23252133
 H     33  32  31     1.911334443009   113.56949951   208.31993605
 H     33  32  31     2.075173996597   106.84219376    96.31519738
 H     34  33  32     2.021918656408   106.56377815   270.00295808
 H     34  33  32     1.984212440617   118.17704883   152.31680323
 H     35  31  13     2.014221137025   108.57463281   109.72128380
 H     35  31  13     2.059888168835    98.84074360   231.88870525
 C     38  32  31     5.449001632286   134.48425441    68.52837821
 C     46  38  32     2.855050376479    59.29014809   167.43861376
 C     47  46  38     2.963497901671   105.87001777    84.11999000
 C     48  47  46     2.846469578905   109.44564666   358.55423268
 C     49  48  47     2.828093698887   108.16570741   355.17007322
 H     46  38  32     2.129026215985   160.25353143   117.20248745
 H     46  38  32     2.044138692486    66.08749966    34.45799210
 H     47  46  38     2.101423043414   117.01379522   316.30233843
 H     47  46  38     2.103631045604   108.49077477   203.08472772
 H     48  47  46     2.020063320028   110.85143631   245.82155343
 H     48  47  46     2.009961610953   118.44145450   125.60137038
 H     49  48  47     2.154122020842   112.11476086   232.20400935
 H     49  48  47     2.133466491913   105.93198856   114.62450541
 H     50  49  48     2.181385781466   110.82263413   240.20537673
 H     50  49  48     2.090433464782   103.44762547   128.77314113
 C     22  16  10     7.767487048162   106.05109656     2.90251172
 C     61  22  16     2.965365089543   136.39327641    77.71615040
 C     62  61  22     2.932304549814   106.13805134   279.26418856
 C     63  62  61     2.911466410778   105.31146835   346.47787104
 C     64  63  62     2.822279251414   111.17614702    10.27109318
 H     61  22  16     2.045273912814    31.89099145   130.19072656
 H     61  22  16     2.143069415120   104.39936351   220.79662718
 H     62  61  22     2.102442409491   111.11065993   161.24607277
 H     62  61  22     2.125752919648   107.48621621    32.34225129
 H     63  62  61     2.060668150499   109.66439086   228.91847819
 H     63  62  61     2.019974928170   107.81289776   110.85735768
 H     64  63  62     2.005069779526   109.87296058   248.78547293
 H     64  63  62     2.083332002426   112.02257581   135.09223113
 H     65  64  63     2.061274598855   109.94115001   232.85785783
 H     65  64  63     2.099978094440   106.76061825   121.84011600
 C     51  46  38     6.460625156860   150.95969885   346.06934713
 C     76  51  46     3.010482604385   167.70382272   328.65796047
 C     77  76  51     2.916429715674   104.27415817   342.07018507
 C     78  77  76     2.964883347181   110.13710184    11.75055036
 C     76  51  46     2.834967120916    57.28994237   323.71577644
 H     76  51  46     2.052854997980    79.69311645    82.18777569
 H     76  51  46     1.985651709963    77.74214349   186.94042824
 H     77  76  82     2.112862556585   102.86864172     1.25944102
 H     77  76  82     2.004357245822   112.27167842   246.32110384
 H     78  77  76     2.117421057151   115.27749770   248.84381429
 H     78  77  76     2.060668150499   106.06823055   121.49412606
 H     79  78  77     2.061880868840   106.03279419   231.76958783
 H     79  78  77     2.037138796260   107.35104585   124.78599610
 H     80  76  51     2.067847447185   113.08623640   313.50591266
 H     80  76  51     1.933532467588   104.84620832    68.99201008

---------------------
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             ...     81626
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149099
          la=0 lb=0:  28484 shell pairs
          la=1 lb=0:  25687 shell pairs
          la=1 lb=1:   5858 shell pairs
          la=2 lb=0:   9500 shell pairs
          la=2 lb=1:   4243 shell pairs
          la=2 lb=2:    794 shell pairs
          la=3 lb=0:   4313 shell pairs
          la=3 lb=1:   1913 shell pairs
          la=3 lb=2:    684 shell pairs
          la=3 lb=3:    150 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=   2950.083597767785 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.9 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            ....   2950.0835977678 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.888e-05
Time for diagonalization                   ...    0.259 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.228 sec
Total time needed                          ...    0.498 sec

Time for model grid setup =    0.735 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 (   2.7 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                  ...    46741
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95135
Total number of batches                      ...     1528
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
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                  ...   204986
Total number of batches                      ...     3250
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2278
UseSFitting                                  ... on

Time for X-Grid setup             =    3.837 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4426829295   0.000000000000 0.03414324  0.00041800  0.2182684 0.7000
  1  -1170.0670489172  -0.624365987763 0.02734490  0.00033562  0.1624684 0.7000
                               ***Turning on DIIS***
  2  -1170.4362842581  -0.369235340841 0.01998978  0.00022491  0.1206717 0.7000
  3  -1174.7635483728  -4.327264114721 0.04999898  0.00049282  0.0890765 0.0000
  4  -1170.9907599962   3.772788376574 0.00489224  0.00008753  0.0086034 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  -1171.21928427  -0.2285242755  0.000927  0.000927  0.002179  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19402381   0.0252604659  0.000314  0.000420  0.003053  0.000036
  7  -1171.19414794  -0.0001241314  0.000138  0.000263  0.000981  0.000014
  8  -1171.19416664  -0.0000187068  0.000054  0.000046  0.000353  0.000004
  9  -1171.19416791  -0.0000012628  0.000010  0.000011  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.446947471 Eh
New exchange energy                            =   -177.447072140 Eh
Exchange energy change after final integration =     -0.000124669 Eh
Total energy after final integration           =  -1171.194292557 Eh
Final COS-X integration done in                =    42.453 sec

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

Total Energy       :        -1171.19429256 Eh          -31869.81693 eV

Components:
Nuclear Repulsion  :         2950.08359777 Eh           80275.85584 eV
Electronic Energy  :        -4121.27789032 Eh         -112145.67277 eV
One Electron Energy:        -7452.95160763 Eh         -202805.12366 eV
Two Electron Energy:         3331.67371730 Eh           90659.45089 eV
Max COSX asymmetry :            0.00000724 Eh               0.00020 eV

Virial components:
Potential Energy   :        -2341.39690764 Eh          -63712.64895 eV
Kinetic Energy     :         1170.20261509 Eh           31842.83201 eV
Virial Ratio       :            2.00084744


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

  Last Energy change         ...    1.8880e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0091e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4631e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8988e-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     -11.219370      -305.2946 
   1   2.0000     -11.219280      -305.2921 
   2   2.0000     -11.218646      -305.2749 
   3   2.0000     -11.218465      -305.2699 
   4   2.0000     -11.218001      -305.2573 
   5   2.0000     -11.217094      -305.2327 
   6   2.0000     -11.216913      -305.2277 
   7   2.0000     -11.216205      -305.2085 
   8   2.0000     -11.216110      -305.2059 
   9   2.0000     -11.215798      -305.1974 
  10   2.0000     -11.215063      -305.1774 
  11   2.0000     -11.214907      -305.1731 
  12   2.0000     -11.214826      -305.1709 
  13   2.0000     -11.213649      -305.1389 
  14   2.0000     -11.213082      -305.1235 
  15   2.0000     -11.212474      -305.1069 
  16   2.0000     -11.211602      -305.0832 
  17   2.0000     -11.211598      -305.0831 
  18   2.0000     -11.211497      -305.0803 
  19   2.0000     -11.211298      -305.0749 
  20   2.0000     -11.208252      -304.9920 
  21   2.0000     -11.206532      -304.9453 
  22   2.0000     -11.205308      -304.9119 
  23   2.0000     -11.204611      -304.8930 
  24   2.0000     -11.204543      -304.8911 
  25   2.0000     -11.202384      -304.8324 
  26   2.0000     -11.201554      -304.8098 
  27   2.0000     -11.200849      -304.7906 
  28   2.0000     -11.200506      -304.7813 
  29   2.0000     -11.198556      -304.7282 
  30   2.0000      -1.111067       -30.2337 
  31   2.0000      -1.109320       -30.1861 
  32   2.0000      -1.105988       -30.0955 
  33   2.0000      -1.098015       -29.8785 
  34   2.0000      -1.095769       -29.8174 
  35   2.0000      -1.094867       -29.7929 
  36   2.0000      -0.971816       -26.4445 
  37   2.0000      -0.967678       -26.3319 
  38   2.0000      -0.965879       -26.2829 
  39   2.0000      -0.960996       -26.1500 
  40   2.0000      -0.960172       -26.1276 
  41   2.0000      -0.957907       -26.0660 
  42   2.0000      -0.956827       -26.0366 
  43   2.0000      -0.954641       -25.9771 
  44   2.0000      -0.953706       -25.9517 
  45   2.0000      -0.951093       -25.8806 
  46   2.0000      -0.950394       -25.8615 
  47   2.0000      -0.948963       -25.8226 
  48   2.0000      -0.794091       -21.6083 
  49   2.0000      -0.783486       -21.3198 
  50   2.0000      -0.782639       -21.2967 
  51   2.0000      -0.776631       -21.1332 
  52   2.0000      -0.774370       -21.0717 
  53   2.0000      -0.768958       -20.9244 
  54   2.0000      -0.767666       -20.8892 
  55   2.0000      -0.766802       -20.8657 
  56   2.0000      -0.765009       -20.8170 
  57   2.0000      -0.763539       -20.7770 
  58   2.0000      -0.763101       -20.7650 
  59   2.0000      -0.751354       -20.4454 
  60   2.0000      -0.663434       -18.0529 
  61   2.0000      -0.656909       -17.8754 
  62   2.0000      -0.652634       -17.7591 
  63   2.0000      -0.649195       -17.6655 
  64   2.0000      -0.645564       -17.5667 
  65   2.0000      -0.644332       -17.5332 
  66   2.0000      -0.639290       -17.3960 
  67   2.0000      -0.636347       -17.3159 
  68   2.0000      -0.636153       -17.3106 
  69   2.0000      -0.634211       -17.2578 
  70   2.0000      -0.631474       -17.1833 
  71   2.0000      -0.629520       -17.1301 
  72   2.0000      -0.584850       -15.9146 
  73   2.0000      -0.581605       -15.8263 
  74   2.0000      -0.578204       -15.7337 
  75   2.0000      -0.576271       -15.6811 
  76   2.0000      -0.572633       -15.5821 
  77   2.0000      -0.571126       -15.5411 
  78   2.0000      -0.564795       -15.3688 
  79   2.0000      -0.563866       -15.3436 
  80   2.0000      -0.562697       -15.3118 
  81   2.0000      -0.561632       -15.2828 
  82   2.0000      -0.556961       -15.1557 
  83   2.0000      -0.552009       -15.0209 
  84   2.0000      -0.489515       -13.3204 
  85   2.0000      -0.487058       -13.2535 
  86   2.0000      -0.486547       -13.2396 
  87   2.0000      -0.483825       -13.1655 
  88   2.0000      -0.483440       -13.1551 
  89   2.0000      -0.480033       -13.0624 
  90   2.0000      -0.478911       -13.0318 
  91   2.0000      -0.478369       -13.0171 
  92   2.0000      -0.477810       -13.0019 
  93   2.0000      -0.476016       -12.9530 
  94   2.0000      -0.473759       -12.8916 
  95   2.0000      -0.472728       -12.8636 
  96   2.0000      -0.470663       -12.8074 
  97   2.0000      -0.465484       -12.6665 
  98   2.0000      -0.464425       -12.6377 
  99   2.0000      -0.464324       -12.6349 
 100   2.0000      -0.462601       -12.5880 
 101   2.0000      -0.462130       -12.5752 
 102   2.0000      -0.460244       -12.5239 
 103   2.0000      -0.458502       -12.4765 
 104   2.0000      -0.456052       -12.4098 
 105   2.0000      -0.455208       -12.3868 
 106   2.0000      -0.452316       -12.3082 
 107   2.0000      -0.450955       -12.2711 
 108   2.0000      -0.449832       -12.2405 
 109   2.0000      -0.446803       -12.1581 
 110   2.0000      -0.445998       -12.1362 
 111   2.0000      -0.445262       -12.1162 
 112   2.0000      -0.441320       -12.0089 
 113   2.0000      -0.439839       -11.9686 
 114   2.0000      -0.436438       -11.8761 
 115   2.0000      -0.431804       -11.7500 
 116   2.0000      -0.431126       -11.7315 
 117   2.0000      -0.430540       -11.7156 
 118   2.0000      -0.429366       -11.6836 
 119   2.0000      -0.425176       -11.5696 
 120   0.0000       0.111250         3.0273 
 121   0.0000       0.119572         3.2537 
 122   0.0000       0.124317         3.3828 
 123   0.0000       0.135997         3.7007 
 124   0.0000       0.137874         3.7517 
 125   0.0000       0.142268         3.8713 
 126   0.0000       0.147907         4.0247 
 127   0.0000       0.152136         4.1398 
 128   0.0000       0.155963         4.2440 
 129   0.0000       0.159979         4.3533 
 130   0.0000       0.163559         4.4507 
 131   0.0000       0.164445         4.4748 
 132   0.0000       0.167400         4.5552 
 133   0.0000       0.170935         4.6514 
 134   0.0000       0.175489         4.7753 
 135   0.0000       0.176217         4.7951 
 136   0.0000       0.178807         4.8656 
 137   0.0000       0.182111         4.9555 
 138   0.0000       0.186671         5.0796 
 139   0.0000       0.187562         5.1038 
 140   0.0000       0.191564         5.2127 
 141   0.0000       0.192570         5.2401 
 142   0.0000       0.196827         5.3559 
 143   0.0000       0.197999         5.3878 
 144   0.0000       0.199914         5.4399 
 145   0.0000       0.204380         5.5615 
 146   0.0000       0.205391         5.5890 
 147   0.0000       0.207065         5.6345 
 148   0.0000       0.210009         5.7146 
 149   0.0000       0.212238         5.7753 
 150   0.0000       0.215149         5.8545 
 151   0.0000       0.216436         5.8895 
 152   0.0000       0.221054         6.0152 
 153   0.0000       0.226440         6.1618 
 154   0.0000       0.234119         6.3707 
 155   0.0000       0.235790         6.4162 
 156   0.0000       0.240562         6.5460 
 157   0.0000       0.247026         6.7219 
 158   0.0000       0.247215         6.7271 
 159   0.0000       0.251011         6.8303 
 160   0.0000       0.251650         6.8477 
 161   0.0000       0.256021         6.9667 
 162   0.0000       0.259028         7.0485 
 163   0.0000       0.260564         7.0903 
 164   0.0000       0.263947         7.1824 
 165   0.0000       0.265246         7.2177 
 166   0.0000       0.267520         7.2796 
 167   0.0000       0.270700         7.3661 
 168   0.0000       0.272557         7.4167 
 169   0.0000       0.272962         7.4277 
 170   0.0000       0.277289         7.5454 
 171   0.0000       0.278276         7.5723 
 172   0.0000       0.280489         7.6325 
 173   0.0000       0.282664         7.6917 
 174   0.0000       0.284269         7.7353 
 175   0.0000       0.286879         7.8064 
 176   0.0000       0.288539         7.8515 
 177   0.0000       0.290410         7.9025 
 178   0.0000       0.292521         7.9599 
 179   0.0000       0.294064         8.0019 
 180   0.0000       0.295630         8.0445 
 181   0.0000       0.300269         8.1707 
 182   0.0000       0.301877         8.2145 
 183   0.0000       0.305536         8.3141 
 184   0.0000       0.306296         8.3347 
 185   0.0000       0.309362         8.4182 
 186   0.0000       0.314222         8.5504 
 187   0.0000       0.318291         8.6611 
 188   0.0000       0.319556         8.6956 
 189   0.0000       0.321640         8.7523 
 190   0.0000       0.322763         8.7828 
 191   0.0000       0.328033         8.9262 
 192   0.0000       0.329120         8.9558 
 193   0.0000       0.333123         9.0647 
 194   0.0000       0.333542         9.0761 
 195   0.0000       0.338468         9.2102 
 196   0.0000       0.340045         9.2531 
 197   0.0000       0.343278         9.3411 
 198   0.0000       0.347363         9.4522 
 199   0.0000       0.351391         9.5618 
 200   0.0000       0.352763         9.5992 
 201   0.0000       0.354957         9.6589 
 202   0.0000       0.359236         9.7753 
 203   0.0000       0.360153         9.8003 
 204   0.0000       0.363494         9.8912 
 205   0.0000       0.367100         9.9893 
 206   0.0000       0.370275        10.0757 
 207   0.0000       0.372372        10.1328 
 208   0.0000       0.374878        10.2009 
 209   0.0000       0.379491        10.3265 
 210   0.0000       0.383312        10.4304 
 211   0.0000       0.385804        10.4983 
 212   0.0000       0.387828        10.5533 
 213   0.0000       0.389135        10.5889 
 214   0.0000       0.391176        10.6444 
 215   0.0000       0.398775        10.8512 
 216   0.0000       0.406521        11.0620 
 217   0.0000       0.407506        11.0888 
 218   0.0000       0.409850        11.1526 
 219   0.0000       0.413290        11.2462 
 220   0.0000       0.416895        11.3443 
 221   0.0000       0.419547        11.4165 
 222   0.0000       0.422212        11.4890 
 223   0.0000       0.426554        11.6071 
 224   0.0000       0.428505        11.6602 
 225   0.0000       0.433545        11.7973 
 226   0.0000       0.436074        11.8662 
 227   0.0000       0.438435        11.9304 
 228   0.0000       0.443407        12.0657 
 229   0.0000       0.445285        12.1168 
 230   0.0000       0.449425        12.2295 
 231   0.0000       0.454683        12.3726 
 232   0.0000       0.458536        12.4774 
 233   0.0000       0.462015        12.5721 
 234   0.0000       0.462571        12.5872 
 235   0.0000       0.466742        12.7007 
 236   0.0000       0.474054        12.8997 
 237   0.0000       0.476216        12.9585 
 238   0.0000       0.480585        13.0774 
 239   0.0000       0.488542        13.2939 
 240   0.0000       0.489372        13.3165 
 241   0.0000       0.496389        13.5074 
 242   0.0000       0.496792        13.5184 
 243   0.0000       0.501339        13.6421 
 244   0.0000       0.506929        13.7943 
 245   0.0000       0.510517        13.8919 
 246   0.0000       0.515080        14.0161 
 247   0.0000       0.518805        14.1174 
 248   0.0000       0.522150        14.2084 
 249   0.0000       0.523290        14.2394 
 250   0.0000       0.528939        14.3932 
 251   0.0000       0.532020        14.4770 
 252   0.0000       0.533993        14.5307 
 253   0.0000       0.537335        14.6216 
 254   0.0000       0.540679        14.7126 
 255   0.0000       0.543482        14.7889 
 256   0.0000       0.545769        14.8511 
 257   0.0000       0.547343        14.8940 
 258   0.0000       0.549039        14.9401 
 259   0.0000       0.550506        14.9800 
 260   0.0000       0.556168        15.1341 
 261   0.0000       0.557731        15.1766 
 262   0.0000       0.562246        15.2995 
 263   0.0000       0.563894        15.3443 
 264   0.0000       0.565931        15.3998 
 265   0.0000       0.566988        15.4285 
 266   0.0000       0.569050        15.4846 
 267   0.0000       0.573171        15.5968 
 268   0.0000       0.574459        15.6318 
 269   0.0000       0.575640        15.6640 
 270   0.0000       0.577856        15.7243 
 271   0.0000       0.579531        15.7698 
 272   0.0000       0.582907        15.8617 
 273   0.0000       0.584275        15.8989 
 274   0.0000       0.585388        15.9292 
 275   0.0000       0.587252        15.9799 
 276   0.0000       0.588939        16.0259 
 277   0.0000       0.590634        16.0720 
 278   0.0000       0.591311        16.0904 
 279   0.0000       0.594999        16.1908 
 280   0.0000       0.596634        16.2352 
 281   0.0000       0.598882        16.2964 
 282   0.0000       0.599561        16.3149 
 283   0.0000       0.601497        16.3676 
 284   0.0000       0.602624        16.3982 
 285   0.0000       0.605260        16.4700 
 286   0.0000       0.608049        16.5459 
 287   0.0000       0.609155        16.5760 
 288   0.0000       0.612464        16.6660 
 289   0.0000       0.614753        16.7283 
 290   0.0000       0.615938        16.7605 
 291   0.0000       0.618217        16.8225 
 292   0.0000       0.620562        16.8863 
 293   0.0000       0.622018        16.9260 
 294   0.0000       0.622505        16.9392 
 295   0.0000       0.622964        16.9517 
 296   0.0000       0.624433        16.9917 
 297   0.0000       0.626585        17.0502 
 298   0.0000       0.630251        17.1500 
 299   0.0000       0.631348        17.1798 
 300   0.0000       0.637049        17.3350 
 301   0.0000       0.638360        17.3707 
 302   0.0000       0.639879        17.4120 
 303   0.0000       0.640911        17.4401 
 304   0.0000       0.646478        17.5916 
 305   0.0000       0.647372        17.6159 
 306   0.0000       0.651367        17.7246 
 307   0.0000       0.652971        17.7682 
 308   0.0000       0.656281        17.8583 
 309   0.0000       0.660205        17.9651 
 310   0.0000       0.661859        18.0101 
 311   0.0000       0.664983        18.0951 
 312   0.0000       0.667583        18.1659 
 313   0.0000       0.669916        18.2294 
 314   0.0000       0.672230        18.2923 
 315   0.0000       0.675259        18.3747 
 316   0.0000       0.679496        18.4900 
 317   0.0000       0.680596        18.5200 
 318   0.0000       0.683040        18.5865 
 319   0.0000       0.684702        18.6317 
 320   0.0000       0.685500        18.6534 
 321   0.0000       0.688952        18.7473 
 322   0.0000       0.690846        18.7989 
 323   0.0000       0.694762        18.9054 
 324   0.0000       0.697457        18.9788 
 325   0.0000       0.699509        19.0346 
 326   0.0000       0.701164        19.0797 
 327   0.0000       0.703640        19.1470 
 328   0.0000       0.708219        19.2716 
 329   0.0000       0.710767        19.3409 
 330   0.0000       0.716087        19.4857 
 331   0.0000       0.717301        19.5188 
 332   0.0000       0.719747        19.5853 
 333   0.0000       0.719877        19.5888 
 334   0.0000       0.722540        19.6613 
 335   0.0000       0.726645        19.7730 
 336   0.0000       0.729805        19.8590 
 337   0.0000       0.731831        19.9141 
 338   0.0000       0.733624        19.9629 
 339   0.0000       0.737082        20.0570 
 340   0.0000       0.739921        20.1343 
 341   0.0000       0.742976        20.2174 
 342   0.0000       0.747058        20.3285 
 343   0.0000       0.750396        20.4193 
 344   0.0000       0.753401        20.5011 
 345   0.0000       0.756166        20.5763 
 346   0.0000       0.756936        20.5973 
 347   0.0000       0.761418        20.7192 
 348   0.0000       0.763727        20.7821 
 349   0.0000       0.766029        20.8447 
 350   0.0000       0.770772        20.9738 
 351   0.0000       0.782358        21.2890 
 352   0.0000       0.784484        21.3469 
 353   0.0000       0.788541        21.4573 
 354   0.0000       0.790124        21.5004 
 355   0.0000       0.794491        21.6192 
 356   0.0000       0.800072        21.7711 
 357   0.0000       0.806403        21.9433 
 358   0.0000       0.811606        22.0849 
 359   0.0000       0.815504        22.1910 
 360   0.0000       0.819889        22.3103 
 361   0.0000       0.823949        22.4208 
 362   0.0000       0.830538        22.6001 
 363   0.0000       0.833082        22.6693 
 364   0.0000       0.838800        22.8249 
 365   0.0000       0.840569        22.8730 
 366   0.0000       0.851922        23.1820 
 367   0.0000       0.853895        23.2357 
 368   0.0000       0.856391        23.3036 
 369   0.0000       0.860207        23.4074 
 370   0.0000       0.862450        23.4685 
 371   0.0000       0.869198        23.6521 
 372   0.0000       0.871026        23.7018 
 373   0.0000       0.877093        23.8669 
 374   0.0000       0.881920        23.9983 
 375   0.0000       0.890458        24.2306 
 376   0.0000       0.895448        24.3664 
 377   0.0000       0.902671        24.5629 
 378   0.0000       0.906652        24.6712 
 379   0.0000       0.908858        24.7313 
 380   0.0000       0.910917        24.7873 
 381   0.0000       0.914788        24.8926 
 382   0.0000       0.923306        25.1244 
 383   0.0000       0.927162        25.2294 
 384   0.0000       0.935972        25.4691 
 385   0.0000       0.942191        25.6383 
 386   0.0000       0.947010        25.7695 
 387   0.0000       0.954103        25.9625 
 388   0.0000       0.955018        25.9874 
 389   0.0000       0.957577        26.0570 
 390   0.0000       0.963981        26.2312 
 391   0.0000       0.971066        26.4240 
 392   0.0000       0.980074        26.6692 
 393   0.0000       0.984816        26.7982 
 394   0.0000       0.999519        27.1983 
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 1056   0.0000       4.003307       108.9355 
 1057   0.0000       4.013707       109.2185 
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 1064   0.0000       4.060198       110.4836 
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 1066   0.0000       4.065044       110.6155 
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 1069   0.0000       4.075562       110.9017 
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 1078   0.0000       4.154445       113.0482 
 1079   0.0000       4.156006       113.0907 
 1080   0.0000       4.164412       113.3194 
 1081   0.0000       4.170912       113.4963 
 1082   0.0000       4.178072       113.6911 
 1083   0.0000       4.179291       113.7243 
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 1086   0.0000       4.195551       114.1667 
 1087   0.0000       4.197214       114.2120 
 1088   0.0000       4.200172       114.2925 
 1089   0.0000       4.202700       114.3613 
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 1091   0.0000       4.210372       114.5701 
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 1099   0.0000       4.252686       115.7215 
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 1119   0.0000       4.334914       117.9590 
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 1124   0.0000       4.361291       118.6768 
 1125   0.0000       4.366638       118.8223 
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 1128   0.0000       4.382270       119.2476 
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 1133   0.0000       4.424165       120.3876 
 1134   0.0000       4.431173       120.5783 
 1135   0.0000       4.439027       120.7921 
 1136   0.0000       4.442558       120.8881 
 1137   0.0000       4.452473       121.1580 
 1138   0.0000       4.457051       121.2825 
 1139   0.0000       4.466418       121.5374 
 1140   0.0000       4.467960       121.5794 
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 1148   0.0000       4.515408       122.8705 
 1149   0.0000       4.517159       122.9181 
 1150   0.0000       4.528079       123.2153 
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 1154   0.0000       4.559049       124.0580 
 1155   0.0000       4.560640       124.1013 
 1156   0.0000       4.562748       124.1587 
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 1158   0.0000       4.576380       124.5296 
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 1160   0.0000       4.587354       124.8282 
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 1163   0.0000       4.609394       125.4280 
 1164   0.0000       4.617593       125.6511 
 1165   0.0000       4.623287       125.8060 
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 1167   0.0000       4.630338       125.9979 
 1168   0.0000       4.640380       126.2712 
 1169   0.0000       4.642745       126.3355 
 1170   0.0000       4.647606       126.4678 
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 1173   0.0000       4.676384       127.2509 
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 1175   0.0000       4.686398       127.5234 
 1176   0.0000       4.694794       127.7518 
 1177   0.0000       4.698681       127.8576 
 1178   0.0000       4.701909       127.9455 
 1179   0.0000       4.705350       128.0391 
 1180   0.0000       4.716922       128.3540 
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 1185   0.0000       4.741160       129.0135 
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 1187   0.0000       4.758272       129.4792 
 1188   0.0000       4.771638       129.8429 
 1189   0.0000       4.773801       129.9017 
 1190   0.0000       4.776975       129.9881 
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 1193   0.0000       4.796966       130.5321 
 1194   0.0000       4.815089       131.0252 
 1195   0.0000       4.826638       131.3395 
 1196   0.0000       4.834558       131.5550 
 1197   0.0000       4.855646       132.1289 
 1198   0.0000       4.867549       132.4528 
 1199   0.0000       4.873794       132.6227 
 1200   0.0000       4.878509       132.7510 
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 1202   0.0000       4.896127       133.2304 
 1203   0.0000       4.901253       133.3699 
 1204   0.0000       4.913837       133.7123 
 1205   0.0000       4.926101       134.0460 
 1206   0.0000       4.952401       134.7617 
 1207   0.0000       4.978594       135.4744 
 1208   0.0000       5.003922       136.1636 
 1209   0.0000       5.013384       136.4211 
 1210   0.0000       5.015590       136.4811 
 1211   0.0000       5.034902       137.0066 
 1212   0.0000       5.037284       137.0715 
 1213   0.0000       5.048495       137.3765 
 1214   0.0000       5.058762       137.6559 
 1215   0.0000       5.070034       137.9626 
 1216   0.0000       5.081029       138.2618 
 1217   0.0000       5.089934       138.5042 
 1218   0.0000       5.123421       139.4154 
 1219   0.0000       5.132620       139.6657 
 1220   0.0000       5.137521       139.7990 
 1221   0.0000       5.150761       140.1593 
 1222   0.0000       5.170844       140.7058 
 1223   0.0000       5.178840       140.9234 
 1224   0.0000       5.183229       141.0428 
 1225   0.0000       5.209757       141.7647 
 1226   0.0000       5.215546       141.9222 
 1227   0.0000       5.223614       142.1418 
 1228   0.0000       5.231003       142.3428 
 1229   0.0000       5.236635       142.4961 
 1230   0.0000       5.237491       142.5194 
 1231   0.0000       5.242647       142.6597 
 1232   0.0000       5.250948       142.8856 
 1233   0.0000       5.258037       143.0785 
 1234   0.0000       5.262327       143.1952 
 1235   0.0000       5.268685       143.3682 
 1236   0.0000       5.275161       143.5444 
 1237   0.0000       5.281219       143.7093 
 1238   0.0000       5.288094       143.8963 
 1239   0.0000       5.294846       144.0801 
 1240   0.0000       5.300887       144.2445 
 1241   0.0000       5.307757       144.4314 
 1242   0.0000       5.314974       144.6278 
 1243   0.0000       5.319706       144.7565 
 1244   0.0000       5.330416       145.0480 
 1245   0.0000       5.338579       145.2701 
 1246   0.0000       5.343894       145.4147 
 1247   0.0000       5.345958       145.4709 
 1248   0.0000       5.359502       145.8395 
 1249   0.0000       5.369104       146.1007 
 1250   0.0000       5.377394       146.3263 
 1251   0.0000       5.383814       146.5010 
 1252   0.0000       5.403858       147.0465 
 1253   0.0000       5.416681       147.3954 
 1254   0.0000       5.428031       147.7042 
 1255   0.0000       5.439756       148.0233 
 1256   0.0000       5.443919       148.1366 
 1257   0.0000       5.444729       148.1586 
 1258   0.0000       5.468977       148.8184 
 1259   0.0000       5.472781       148.9219 
 1260   0.0000      23.272244       633.2699 
 1261   0.0000      23.280313       633.4895 
 1262   0.0000      23.329261       634.8215 
 1263   0.0000      23.332301       634.9042 
 1264   0.0000      23.380707       636.2214 
 1265   0.0000      23.417372       637.2191 
 1266   0.0000      23.543032       640.6385 
 1267   0.0000      23.557324       641.0274 
 1268   0.0000      23.562851       641.1778 
 1269   0.0000      23.573514       641.4679 
 1270   0.0000      23.578746       641.6103 
 1271   0.0000      23.584344       641.7626 
 1272   0.0000      23.598982       642.1609 
 1273   0.0000      23.606023       642.3525 
 1274   0.0000      23.613924       642.5675 
 1275   0.0000      23.619982       642.7324 
 1276   0.0000      23.633454       643.0990 
 1277   0.0000      23.642961       643.3577 
 1278   0.0000      23.649315       643.5306 
 1279   0.0000      23.654708       643.6773 
 1280   0.0000      23.662949       643.9016 
 1281   0.0000      23.672792       644.1694 
 1282   0.0000      23.673440       644.1870 
 1283   0.0000      23.699475       644.8955 
 1284   0.0000      23.711407       645.2202 
 1285   0.0000      23.728385       645.6822 
 1286   0.0000      23.752222       646.3308 
 1287   0.0000      23.777127       647.0085 
 1288   0.0000      23.786338       647.2592 
 1289   0.0000      23.812296       647.9655 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.136896
   1 C :   -0.128345
   2 C :   -0.159268
   3 C :   -0.171270
   4 C :   -0.221208
   5 H :    0.083995
   6 H :    0.084709
   7 H :    0.086607
   8 H :    0.081708
   9 H :    0.039152
  10 H :    0.093210
  11 H :    0.084368
  12 H :    0.092113
  13 H :    0.093674
  14 H :    0.074332
  15 C :   -0.196047
  16 C :   -0.118781
  17 C :   -0.207607
  18 C :   -0.127904
  19 C :   -0.191230
  20 H :    0.092654
  21 H :    0.084385
  22 H :    0.081747
  23 H :    0.089865
  24 H :    0.084567
  25 H :    0.086333
  26 H :    0.089162
  27 H :    0.068393
  28 H :    0.096064
  29 H :    0.074434
  30 C :   -0.156839
  31 C :   -0.114194
  32 C :   -0.192871
  33 C :   -0.133234
  34 C :   -0.190285
  35 H :    0.077167
  36 H :    0.084626
  37 H :    0.005609
  38 H :    0.073491
  39 H :    0.075826
  40 H :    0.081794
  41 H :    0.081577
  42 H :    0.103217
  43 H :    0.096094
  44 H :    0.091609
  45 C :   -0.153476
  46 C :   -0.192356
  47 C :   -0.143506
  48 C :   -0.191121
  49 C :   -0.157105
  50 H :    0.089823
  51 H :    0.081026
  52 H :    0.091678
  53 H :    0.084156
  54 H :    0.082755
  55 H :    0.094018
  56 H :    0.084008
  57 H :    0.075779
  58 H :    0.078945
  59 H :    0.087597
  60 C :   -0.185850
  61 C :   -0.145704
  62 C :   -0.146357
  63 C :   -0.186130
  64 C :   -0.125019
  65 H :    0.085340
  66 H :    0.084961
  67 H :    0.089192
  68 H :    0.078501
  69 H :    0.077304
  70 H :    0.083603
  71 H :    0.081282
  72 H :    0.072275
  73 H :    0.082289
  74 H :    0.053707
  75 C :   -0.186526
  76 C :   -0.179857
  77 C :   -0.131874
  78 C :   -0.191289
  79 C :   -0.129933
  80 H :    0.067836
  81 H :    0.091172
  82 H :    0.077398
  83 H :    0.092859
  84 H :    0.091541
  85 H :    0.070253
  86 H :    0.079877
  87 H :    0.092955
  88 H :    0.091011
  89 H :    0.066456
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.217806
   1 C :   -0.245763
   2 C :   -0.245841
   3 C :   -0.235633
   4 C :   -0.233046
   5 H :    0.120189
   6 H :    0.106697
   7 H :    0.117458
   8 H :    0.128778
   9 H :    0.117108
  10 H :    0.123953
  11 H :    0.116859
  12 H :    0.120187
  13 H :    0.118005
  14 H :    0.107691
  15 C :   -0.246588
  16 C :   -0.238041
  17 C :   -0.259881
  18 C :   -0.232303
  19 C :   -0.231769
  20 H :    0.120923
  21 H :    0.121547
  22 H :    0.127739
  23 H :    0.123945
  24 H :    0.120301
  25 H :    0.121832
  26 H :    0.122142
  27 H :    0.112814
  28 H :    0.112576
  29 H :    0.122569
  30 C :   -0.247220
  31 C :   -0.257959
  32 C :   -0.230661
  33 C :   -0.205086
  34 C :   -0.206503
  35 H :    0.119688
  36 H :    0.110346
  37 H :    0.131321
  38 H :    0.119643
  39 H :    0.101621
  40 H :    0.122508
  41 H :    0.116513
  42 H :    0.104205
  43 H :    0.107245
  44 H :    0.122582
  45 C :   -0.239631
  46 C :   -0.253969
  47 C :   -0.242399
  48 C :   -0.267375
  49 C :   -0.243683
  50 H :    0.132311
  51 H :    0.120701
  52 H :    0.119551
  53 H :    0.121774
  54 H :    0.121713
  55 H :    0.114948
  56 H :    0.127422
  57 H :    0.126959
  58 H :    0.128227
  59 H :    0.126522
  60 C :   -0.241248
  61 C :   -0.229315
  62 C :   -0.234329
  63 C :   -0.254915
  64 C :   -0.257541
  65 H :    0.118586
  66 H :    0.124714
  67 H :    0.123734
  68 H :    0.128077
  69 H :    0.120733
  70 H :    0.114943
  71 H :    0.118547
  72 H :    0.122437
  73 H :    0.123023
  74 H :    0.125883
  75 C :   -0.241857
  76 C :   -0.227723
  77 C :   -0.242863
  78 C :   -0.224548
  79 C :   -0.239996
  80 H :    0.121651
  81 H :    0.108634
  82 H :    0.124135
  83 H :    0.109865
  84 H :    0.124086
  85 H :    0.124326
  86 H :    0.116180
  87 H :    0.112817
  88 H :    0.123399
  89 H :    0.110606

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784891  s :     2.784891
      pz      :     1.011514  p :     3.027152
      px      :     0.989020
      py      :     1.026618
      dz2     :     0.079551  d :     0.370001
      dxz     :     0.068423
      dyz     :     0.052118
      dx2y2   :     0.091252
      dxy     :     0.078657
      f0      :     0.004324  f :     0.035762
      f+1     :     0.005195
      f-1     :     0.002314
      f+2     :     0.005970
      f-2     :     0.006040
      f+3     :     0.006161
      f-3     :     0.005758
  1 C s       :     2.778893  s :     2.778893
      pz      :     1.010077  p :     3.027525
      px      :     1.002695
      py      :     1.014754
      dz2     :     0.061446  d :     0.399350
      dxz     :     0.098168
      dyz     :     0.093229
      dx2y2   :     0.046879
      dxy     :     0.099627
      f0      :     0.006589  f :     0.039995
      f+1     :     0.005793
      f-1     :     0.004687
      f+2     :     0.006327
      f-2     :     0.005964
      f+3     :     0.005186
      f-3     :     0.005449
  2 C s       :     2.785671  s :     2.785671
      pz      :     1.010717  p :     3.028680
      px      :     0.998929
      py      :     1.019035
      dz2     :     0.097268  d :     0.393057
      dxz     :     0.072381
      dyz     :     0.064302
      dx2y2   :     0.077122
      dxy     :     0.081985
      f0      :     0.004336  f :     0.038432
      f+1     :     0.005812
      f-1     :     0.006024
      f+2     :     0.007606
      f-2     :     0.004052
      f+3     :     0.006198
      f-3     :     0.004404
  3 C s       :     2.784153  s :     2.784153
      pz      :     1.014819  p :     3.035518
      px      :     0.999873
      py      :     1.020827
      dz2     :     0.076919  d :     0.379157
      dxz     :     0.100164
      dyz     :     0.057720
      dx2y2   :     0.075746
      dxy     :     0.068607
      f0      :     0.005328  f :     0.036804
      f+1     :     0.006976
      f-1     :     0.004587
      f+2     :     0.004599
      f-2     :     0.006046
      f+3     :     0.004653
      f-3     :     0.004615
  4 C s       :     2.788825  s :     2.788825
      pz      :     1.022168  p :     3.043074
      px      :     0.993086
      py      :     1.027821
      dz2     :     0.090723  d :     0.366000
      dxz     :     0.049353
      dyz     :     0.082609
      dx2y2   :     0.054574
      dxy     :     0.088741
      f0      :     0.004508  f :     0.035147
      f+1     :     0.006306
      f-1     :     0.005442
      f+2     :     0.004841
      f-2     :     0.004290
      f+3     :     0.004326
      f-3     :     0.005434
  5 H s       :     0.823789  s :     0.823789
      pz      :     0.031494  p :     0.056023
      px      :     0.013102
      py      :     0.011427
  6 H s       :     0.822994  s :     0.822994
      pz      :     0.020203  p :     0.070309
      px      :     0.016750
      py      :     0.033356
  7 H s       :     0.820399  s :     0.820399
      pz      :     0.018122  p :     0.062143
      px      :     0.022624
      py      :     0.021397
  8 H s       :     0.820033  s :     0.820033
      pz      :     0.019061  p :     0.051189
      px      :     0.014269
      py      :     0.017858
  9 H s       :     0.824914  s :     0.824914
      pz      :     0.030040  p :     0.057978
      px      :     0.011743
      py      :     0.016195
 10 H s       :     0.822998  s :     0.822998
      pz      :     0.011368  p :     0.053048
      px      :     0.014415
      py      :     0.027265
 11 H s       :     0.820719  s :     0.820719
      pz      :     0.025678  p :     0.062422
      px      :     0.020042
      py      :     0.016701
 12 H s       :     0.822687  s :     0.822687
      pz      :     0.012761  p :     0.057126
      px      :     0.014034
      py      :     0.030330
 13 H s       :     0.825145  s :     0.825145
      pz      :     0.011716  p :     0.056850
      px      :     0.026068
      py      :     0.019066
 14 H s       :     0.826347  s :     0.826347
      pz      :     0.029570  p :     0.065962
      px      :     0.015598
      py      :     0.020794
 15 C s       :     2.775737  s :     2.775737
      pz      :     1.024065  p :     3.028266
      px      :     0.997172
      py      :     1.007028
      dz2     :     0.043875  d :     0.402297
      dxz     :     0.102665
      dyz     :     0.054756
      dx2y2   :     0.106343
      dxy     :     0.094658
      f0      :     0.004067  f :     0.040288
      f+1     :     0.004993
      f-1     :     0.003350
      f+2     :     0.005917
      f-2     :     0.004481
      f+3     :     0.006698
      f-3     :     0.010783
 16 C s       :     2.775905  s :     2.775905
      pz      :     1.013425  p :     3.026291
      px      :     1.008726
      py      :     1.004141
      dz2     :     0.057866  d :     0.394703
      dxz     :     0.063565
      dyz     :     0.090415
      dx2y2   :     0.084662
      dxy     :     0.098195
      f0      :     0.004189  f :     0.041141
      f+1     :     0.004317
      f-1     :     0.003955
      f+2     :     0.003801
      f-2     :     0.006582
      f+3     :     0.008217
      f-3     :     0.010080
 17 C s       :     2.771338  s :     2.771338
      pz      :     1.038593  p :     3.029444
      px      :     0.994698
      py      :     0.996153
      dz2     :     0.086428  d :     0.419017
      dxz     :     0.057114
      dyz     :     0.052871
      dx2y2   :     0.096624
      dxy     :     0.125980
      f0      :     0.006102  f :     0.040081
      f+1     :     0.003514
      f-1     :     0.002973
      f+2     :     0.005415
      f-2     :     0.004792
      f+3     :     0.009315
      f-3     :     0.007971
 18 C s       :     2.786142  s :     2.786142
      pz      :     1.030905  p :     3.025908
      px      :     0.992599
      py      :     1.002404
      dz2     :     0.056110  d :     0.382386
      dxz     :     0.085769
      dyz     :     0.060578
      dx2y2   :     0.091770
      dxy     :     0.088159
      f0      :     0.004100  f :     0.037867
      f+1     :     0.003859
      f-1     :     0.003542
      f+2     :     0.005595
      f-2     :     0.004301
      f+3     :     0.009731
      f-3     :     0.006737
 19 C s       :     2.781632  s :     2.781632
      pz      :     1.028787  p :     3.031322
      px      :     0.999906
      py      :     1.002630
      dz2     :     0.045384  d :     0.380763
      dxz     :     0.051151
      dyz     :     0.099079
      dx2y2   :     0.091308
      dxy     :     0.093840
      f0      :     0.003604  f :     0.038052
      f+1     :     0.003291
      f-1     :     0.004632
      f+2     :     0.004571
      f-2     :     0.005065
      f+3     :     0.008232
      f-3     :     0.008657
 20 H s       :     0.822889  s :     0.822889
      pz      :     0.023889  p :     0.056188
      px      :     0.021303
      py      :     0.010996
 21 H s       :     0.818284  s :     0.818284
      pz      :     0.028153  p :     0.060168
      px      :     0.018981
      py      :     0.013035
 22 H s       :     0.813967  s :     0.813967
      pz      :     0.023757  p :     0.058294
      px      :     0.015386
      py      :     0.019151
 23 H s       :     0.821015  s :     0.821015
      pz      :     0.029612  p :     0.055040
      px      :     0.010787
      py      :     0.014640
 24 H s       :     0.813543  s :     0.813543
      pz      :     0.034087  p :     0.066155
      px      :     0.016135
      py      :     0.015934
 25 H s       :     0.824092  s :     0.824092
      pz      :     0.015202  p :     0.054076
      px      :     0.021732
      py      :     0.017143
 26 H s       :     0.824290  s :     0.824290
      pz      :     0.020140  p :     0.053569
      px      :     0.019194
      py      :     0.014235
 27 H s       :     0.824519  s :     0.824519
      pz      :     0.031806  p :     0.062667
      px      :     0.016568
      py      :     0.014293
 28 H s       :     0.822339  s :     0.822339
      pz      :     0.031013  p :     0.065084
      px      :     0.013938
      py      :     0.020133
 29 H s       :     0.824116  s :     0.824116
      pz      :     0.023310  p :     0.053315
      px      :     0.011847
      py      :     0.018158
 30 C s       :     2.769056  s :     2.769056
      pz      :     1.025862  p :     3.032160
      px      :     1.006131
      py      :     1.000167
      dz2     :     0.063622  d :     0.405853
      dxz     :     0.064111
      dyz     :     0.073792
      dx2y2   :     0.113089
      dxy     :     0.091239
      f0      :     0.005371  f :     0.040151
      f+1     :     0.003785
      f-1     :     0.002911
      f+2     :     0.006279
      f-2     :     0.004331
      f+3     :     0.009622
      f-3     :     0.007851
 31 C s       :     2.768009  s :     2.768009
      pz      :     1.014259  p :     3.026451
      px      :     1.009109
      py      :     1.003083
      dz2     :     0.048548  d :     0.421108
      dxz     :     0.102507
      dyz     :     0.070738
      dx2y2   :     0.095868
      dxy     :     0.103447
      f0      :     0.003625  f :     0.042391
      f+1     :     0.004117
      f-1     :     0.004480
      f+2     :     0.005168
      f-2     :     0.006482
      f+3     :     0.011715
      f-3     :     0.006805
 32 C s       :     2.765161  s :     2.765161
      pz      :     1.027728  p :     3.039744
      px      :     0.997128
      py      :     1.014889
      dz2     :     0.089306  d :     0.387117
      dxz     :     0.054938
      dyz     :     0.056511
      dx2y2   :     0.084030
      dxy     :     0.102333
      f0      :     0.005088  f :     0.038639
      f+1     :     0.003226
      f-1     :     0.002709
      f+2     :     0.006661
      f-2     :     0.005569
      f+3     :     0.008403
      f-3     :     0.006982
 33 C s       :     2.789260  s :     2.789260
      pz      :     1.043347  p :     3.030450
      px      :     0.994264
      py      :     0.992839
      dz2     :     0.071713  d :     0.352646
      dxz     :     0.048978
      dyz     :     0.049725
      dx2y2   :     0.076226
      dxy     :     0.106004
      f0      :     0.004668  f :     0.032730
      f+1     :     0.003820
      f-1     :     0.002768
      f+2     :     0.003274
      f-2     :     0.004525
      f+3     :     0.006562
      f-3     :     0.007112
 34 C s       :     2.803022  s :     2.803022
      pz      :     1.037061  p :     3.038751
      px      :     1.013384
      py      :     0.988307
      dz2     :     0.050870  d :     0.331493
      dxz     :     0.085522
      dyz     :     0.046568
      dx2y2   :     0.065374
      dxy     :     0.083159
      f0      :     0.003525  f :     0.033236
      f+1     :     0.004378
      f-1     :     0.003470
      f+2     :     0.002619
      f-2     :     0.005096
      f+3     :     0.006591
      f-3     :     0.007556
 35 H s       :     0.821126  s :     0.821126
      pz      :     0.030831  p :     0.059186
      px      :     0.012885
      py      :     0.015469
 36 H s       :     0.822602  s :     0.822602
      pz      :     0.021441  p :     0.067052
      px      :     0.015959
      py      :     0.029652
 37 H s       :     0.812348  s :     0.812348
      pz      :     0.027928  p :     0.056331
      px      :     0.016742
      py      :     0.011661
 38 H s       :     0.819877  s :     0.819877
      pz      :     0.024634  p :     0.060480
      px      :     0.019618
      py      :     0.016228
 39 H s       :     0.824500  s :     0.824500
      pz      :     0.022400  p :     0.073879
      px      :     0.027278
      py      :     0.024201
 40 H s       :     0.819604  s :     0.819604
      pz      :     0.032589  p :     0.057888
      px      :     0.012601
      py      :     0.012698
 41 H s       :     0.819945  s :     0.819945
      pz      :     0.033665  p :     0.063542
      px      :     0.014027
      py      :     0.015850
 42 H s       :     0.828565  s :     0.828565
      pz      :     0.019563  p :     0.067230
      px      :     0.020339
      py      :     0.027328
 43 H s       :     0.827464  s :     0.827464
      pz      :     0.032295  p :     0.065291
      px      :     0.017248
      py      :     0.015748
 44 H s       :     0.816311  s :     0.816311
      pz      :     0.027909  p :     0.061107
      px      :     0.019427
      py      :     0.013770
 45 C s       :     2.778255  s :     2.778255
      pz      :     1.016961  p :     3.029242
      px      :     1.009790
      py      :     1.002491
      dz2     :     0.060897  d :     0.391900
      dxz     :     0.064177
      dyz     :     0.078281
      dx2y2   :     0.090355
      dxy     :     0.098189
      f0      :     0.004100  f :     0.040233
      f+1     :     0.005731
      f-1     :     0.003283
      f+2     :     0.004826
      f-2     :     0.005706
      f+3     :     0.009721
      f-3     :     0.006866
 46 C s       :     2.778599  s :     2.778599
      pz      :     1.025391  p :     3.034238
      px      :     1.009587
      py      :     0.999260
      dz2     :     0.050382  d :     0.400601
      dxz     :     0.097152
      dyz     :     0.067810
      dx2y2   :     0.100073
      dxy     :     0.085184
      f0      :     0.003023  f :     0.040530
      f+1     :     0.004943
      f-1     :     0.004502
      f+2     :     0.006402
      f-2     :     0.005082
      f+3     :     0.010211
      f-3     :     0.006367
 47 C s       :     2.762903  s :     2.762903
      pz      :     1.029973  p :     3.034838
      px      :     1.017254
      py      :     0.987612
      dz2     :     0.071191  d :     0.402879
      dxz     :     0.058422
      dyz     :     0.069023
      dx2y2   :     0.092273
      dxy     :     0.111969
      f0      :     0.005720  f :     0.041779
      f+1     :     0.003505
      f-1     :     0.004076
      f+2     :     0.005478
      f-2     :     0.005942
      f+3     :     0.007904
      f-3     :     0.009153
 48 C s       :     2.771247  s :     2.771247
      pz      :     0.997474  p :     3.012564
      px      :     1.012951
      py      :     1.002139
      dz2     :     0.052292  d :     0.437162
      dxz     :     0.076708
      dyz     :     0.105534
      dx2y2   :     0.097864
      dxy     :     0.104764
      f0      :     0.003793  f :     0.046402
      f+1     :     0.006716
      f-1     :     0.005176
      f+2     :     0.004865
      f-2     :     0.006015
      f+3     :     0.007684
      f-3     :     0.012153
 49 C s       :     2.783989  s :     2.783989
      pz      :     1.016211  p :     3.020552
      px      :     0.989714
      py      :     1.014627
      dz2     :     0.051714  d :     0.398446
      dxz     :     0.090520
      dyz     :     0.056829
      dx2y2   :     0.102315
      dxy     :     0.097069
      f0      :     0.005234  f :     0.040696
      f+1     :     0.003149
      f-1     :     0.003451
      f+2     :     0.005826
      f-2     :     0.005145
      f+3     :     0.007320
      f-3     :     0.010571
 50 H s       :     0.814182  s :     0.814182
      pz      :     0.028907  p :     0.053508
      px      :     0.011439
      py      :     0.013162
 51 H s       :     0.818637  s :     0.818637
      pz      :     0.021769  p :     0.060662
      px      :     0.014094
      py      :     0.024798
 52 H s       :     0.822807  s :     0.822807
      pz      :     0.028916  p :     0.057642
      px      :     0.014819
      py      :     0.013908
 53 H s       :     0.822930  s :     0.822930
      pz      :     0.021301  p :     0.055296
      px      :     0.021898
      py      :     0.012097
 54 H s       :     0.815423  s :     0.815423
      pz      :     0.032157  p :     0.062863
      px      :     0.015114
      py      :     0.015592
 55 H s       :     0.821829  s :     0.821829
      pz      :     0.019926  p :     0.063223
      px      :     0.021450
      py      :     0.021847
 56 H s       :     0.822161  s :     0.822161
      pz      :     0.019739  p :     0.050416
      px      :     0.014959
      py      :     0.015719
 57 H s       :     0.821210  s :     0.821210
      pz      :     0.025666  p :     0.051831
      px      :     0.010907
      py      :     0.015258
 58 H s       :     0.822040  s :     0.822040
      pz      :     0.018072  p :     0.049733
      px      :     0.022646
      py      :     0.009015
 59 H s       :     0.816776  s :     0.816776
      pz      :     0.029792  p :     0.056702
      px      :     0.014485
      py      :     0.012425
 60 C s       :     2.780257  s :     2.780257
      pz      :     1.009856  p :     3.024487
      px      :     1.019351
      py      :     0.995279
      dz2     :     0.078342  d :     0.396777
      dxz     :     0.083246
      dyz     :     0.102490
      dx2y2   :     0.062449
      dxy     :     0.070250
      f0      :     0.008386  f :     0.039728
      f+1     :     0.004591
      f-1     :     0.007357
      f+2     :     0.004475
      f-2     :     0.006374
      f+3     :     0.004572
      f-3     :     0.003972
 61 C s       :     2.795054  s :     2.795054
      pz      :     1.007375  p :     3.018817
      px      :     1.013931
      py      :     0.997511
      dz2     :     0.078027  d :     0.376880
      dxz     :     0.072825
      dyz     :     0.076941
      dx2y2   :     0.074227
      dxy     :     0.074859
      f0      :     0.006586  f :     0.038564
      f+1     :     0.004755
      f-1     :     0.006524
      f+2     :     0.007464
      f-2     :     0.003333
      f+3     :     0.004636
      f-3     :     0.005266
 62 C s       :     2.774273  s :     2.774273
      pz      :     1.004349  p :     3.029157
      px      :     1.024285
      py      :     1.000523
      dz2     :     0.094329  d :     0.390450
      dxz     :     0.065221
      dyz     :     0.096822
      dx2y2   :     0.060984
      dxy     :     0.073094
      f0      :     0.007965  f :     0.040449
      f+1     :     0.005203
      f-1     :     0.006975
      f+2     :     0.005853
      f-2     :     0.007277
      f+3     :     0.003857
      f-3     :     0.003319
 63 C s       :     2.759170  s :     2.759170
      pz      :     0.998050  p :     3.027560
      px      :     1.015879
      py      :     1.013632
      dz2     :     0.064022  d :     0.424125
      dxz     :     0.103424
      dyz     :     0.100453
      dx2y2   :     0.089483
      dxy     :     0.066743
      f0      :     0.005481  f :     0.044059
      f+1     :     0.003111
      f-1     :     0.011257
      f+2     :     0.005943
      f-2     :     0.005697
      f+3     :     0.006923
      f-3     :     0.005647
 64 C s       :     2.760531  s :     2.760531
      pz      :     1.011623  p :     3.027939
      px      :     1.012600
      py      :     1.003715
      dz2     :     0.100496  d :     0.423953
      dxz     :     0.080751
      dyz     :     0.098748
      dx2y2   :     0.040852
      dxy     :     0.103105
      f0      :     0.006391  f :     0.045119
      f+1     :     0.005839
      f-1     :     0.011190
      f+2     :     0.007232
      f-2     :     0.006014
      f+3     :     0.003154
      f-3     :     0.005299
 65 H s       :     0.820841  s :     0.820841
      pz      :     0.019300  p :     0.060573
      px      :     0.023374
      py      :     0.017900
 66 H s       :     0.823145  s :     0.823145
      pz      :     0.012833  p :     0.052141
      px      :     0.027054
      py      :     0.012254
 67 H s       :     0.820340  s :     0.820340
      pz      :     0.011493  p :     0.055926
      px      :     0.029487
      py      :     0.014946
 68 H s       :     0.817885  s :     0.817885
      pz      :     0.021349  p :     0.054038
      px      :     0.021233
      py      :     0.011456
 69 H s       :     0.820759  s :     0.820759
      pz      :     0.015307  p :     0.058508
      px      :     0.019141
      py      :     0.024060
 70 H s       :     0.822719  s :     0.822719
      pz      :     0.014506  p :     0.062338
      px      :     0.032380
      py      :     0.015452
 71 H s       :     0.818173  s :     0.818173
      pz      :     0.024370  p :     0.063279
      px      :     0.024199
      py      :     0.014710
 72 H s       :     0.821085  s :     0.821085
      pz      :     0.017329  p :     0.056478
      px      :     0.027178
      py      :     0.011971
 73 H s       :     0.818893  s :     0.818893
      pz      :     0.016092  p :     0.058084
      px      :     0.026254
      py      :     0.015739
 74 H s       :     0.818584  s :     0.818584
      pz      :     0.011525  p :     0.055533
      px      :     0.023470
      py      :     0.020538
 75 C s       :     2.768973  s :     2.768973
      pz      :     1.015526  p :     3.029225
      px      :     1.021788
      py      :     0.991911
      dz2     :     0.096358  d :     0.402681
      dxz     :     0.094735
      dyz     :     0.082216
      dx2y2   :     0.044812
      dxy     :     0.084561
      f0      :     0.007997  f :     0.040979
      f+1     :     0.005284
      f-1     :     0.009669
      f+2     :     0.005735
      f-2     :     0.003691
      f+3     :     0.004900
      f-3     :     0.003703
 76 C s       :     2.787292  s :     2.787292
      pz      :     1.004421  p :     3.029869
      px      :     1.021225
      py      :     1.004224
      dz2     :     0.086915  d :     0.373010
      dxz     :     0.052911
      dyz     :     0.074369
      dx2y2   :     0.083825
      dxy     :     0.074990
      f0      :     0.003424  f :     0.037552
      f+1     :     0.005364
      f-1     :     0.006683
      f+2     :     0.004716
      f-2     :     0.007024
      f+3     :     0.004659
      f-3     :     0.005682
 77 C s       :     2.788593  s :     2.788593
      pz      :     1.004994  p :     3.027479
      px      :     1.016556
      py      :     1.005928
      dz2     :     0.093822  d :     0.387427
      dxz     :     0.068787
      dyz     :     0.095635
      dx2y2   :     0.061524
      dxy     :     0.067661
      f0      :     0.008555  f :     0.039364
      f+1     :     0.004074
      f-1     :     0.006853
      f+2     :     0.005774
      f-2     :     0.005931
      f+3     :     0.004910
      f-3     :     0.003267
 78 C s       :     2.790234  s :     2.790234
      pz      :     1.008638  p :     3.031387
      px      :     1.033041
      py      :     0.989708
      dz2     :     0.077563  d :     0.366783
      dxz     :     0.076093
      dyz     :     0.074707
      dx2y2   :     0.051456
      dxy     :     0.086964
      f0      :     0.005976  f :     0.036145
      f+1     :     0.004569
      f-1     :     0.006436
      f+2     :     0.005937
      f-2     :     0.004401
      f+3     :     0.003103
      f-3     :     0.005724
 79 C s       :     2.764426  s :     2.764426
      pz      :     1.027600  p :     3.042950
      px      :     1.022326
      py      :     0.993024
      dz2     :     0.084060  d :     0.391975
      dxz     :     0.069803
      dyz     :     0.100654
      dx2y2   :     0.078128
      dxy     :     0.059329
      f0      :     0.007697  f :     0.040645
      f+1     :     0.006140
      f-1     :     0.006603
      f+2     :     0.003808
      f-2     :     0.007721
      f+3     :     0.005512
      f-3     :     0.003165
 80 H s       :     0.818883  s :     0.818883
      pz      :     0.013041  p :     0.059466
      px      :     0.021349
      py      :     0.025076
 81 H s       :     0.825099  s :     0.825099
      pz      :     0.021822  p :     0.066266
      px      :     0.026091
      py      :     0.018353
 82 H s       :     0.820749  s :     0.820749
      pz      :     0.027593  p :     0.055116
      px      :     0.015965
      py      :     0.011558
 83 H s       :     0.825561  s :     0.825561
      pz      :     0.014761  p :     0.064574
      px      :     0.034138
      py      :     0.015675
 84 H s       :     0.821282  s :     0.821282
      pz      :     0.013864  p :     0.054632
      px      :     0.017143
      py      :     0.023625
 85 H s       :     0.816147  s :     0.816147
      pz      :     0.015297  p :     0.059527
      px      :     0.030886
      py      :     0.013343
 86 H s       :     0.823994  s :     0.823994
      pz      :     0.013601  p :     0.059826
      px      :     0.025656
      py      :     0.020569
 87 H s       :     0.824468  s :     0.824468
      pz      :     0.024852  p :     0.062715
      px      :     0.022927
      py      :     0.014936
 88 H s       :     0.818231  s :     0.818231
      pz      :     0.013158  p :     0.058371
      px      :     0.032691
      py      :     0.012521
 89 H s       :     0.818496  s :     0.818496
      pz      :     0.023489  p :     0.070897
      px      :     0.023425
      py      :     0.023983


                      *****************************
                      * 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      6.1369     6.0000    -0.1369     3.9062     3.9062    -0.0000
  1 C      6.1283     6.0000    -0.1283     3.9192     3.9192    -0.0000
  2 C      6.1593     6.0000    -0.1593     3.8833     3.8833    -0.0000
  3 C      6.1713     6.0000    -0.1713     3.8715     3.8715    -0.0000
  4 C      6.2212     6.0000    -0.2212     3.8872     3.8872    -0.0000
  5 H      0.9160     1.0000     0.0840     0.9769     0.9769     0.0000
  6 H      0.9153     1.0000     0.0847     0.9811     0.9811    -0.0000
  7 H      0.9134     1.0000     0.0866     0.9826     0.9826    -0.0000
  8 H      0.9183     1.0000     0.0817     0.9750     0.9750    -0.0000
  9 H      0.9608     1.0000     0.0392     0.9814     0.9814    -0.0000
 10 H      0.9068     1.0000     0.0932     0.9724     0.9724    -0.0000
 11 H      0.9156     1.0000     0.0844     0.9775     0.9775    -0.0000
 12 H      0.9079     1.0000     0.0921     0.9725     0.9725    -0.0000
 13 H      0.9063     1.0000     0.0937     0.9744     0.9744     0.0000
 14 H      0.9257     1.0000     0.0743     0.9862     0.9862    -0.0000
 15 C      6.1960     6.0000    -0.1960     3.8650     3.8650    -0.0000
 16 C      6.1188     6.0000    -0.1188     3.9099     3.9099    -0.0000
 17 C      6.2076     6.0000    -0.2076     3.8914     3.8914     0.0000
 18 C      6.1279     6.0000    -0.1279     3.8680     3.8680     0.0000
 19 C      6.1912     6.0000    -0.1912     3.9245     3.9245     0.0000
 20 H      0.9073     1.0000     0.0927     0.9667     0.9667    -0.0000
 21 H      0.9156     1.0000     0.0844     0.9720     0.9720     0.0000
 22 H      0.9183     1.0000     0.0817     0.9796     0.9796    -0.0000
 23 H      0.9101     1.0000     0.0899     0.9757     0.9757    -0.0000
 24 H      0.9154     1.0000     0.0846     0.9730     0.9730    -0.0000
 25 H      0.9137     1.0000     0.0863     0.9741     0.9741     0.0000
 26 H      0.9108     1.0000     0.0892     0.9758     0.9758     0.0000
 27 H      0.9316     1.0000     0.0684     0.9798     0.9798     0.0000
 28 H      0.9039     1.0000     0.0961     0.9771     0.9771     0.0000
 29 H      0.9256     1.0000     0.0744     0.9705     0.9705    -0.0000
 30 C      6.1568     6.0000    -0.1568     3.8839     3.8839    -0.0000
 31 C      6.1142     6.0000    -0.1142     3.8486     3.8486    -0.0000
 32 C      6.1929     6.0000    -0.1929     3.9161     3.9161    -0.0000
 33 C      6.1332     6.0000    -0.1332     3.8897     3.8897     0.0000
 34 C      6.1903     6.0000    -0.1903     3.9325     3.9325    -0.0000
 35 H      0.9228     1.0000     0.0772     0.9727     0.9727    -0.0000
 36 H      0.9154     1.0000     0.0846     0.9741     0.9741    -0.0000
 37 H      0.9944     1.0000     0.0056     1.0105     1.0105    -0.0000
 38 H      0.9265     1.0000     0.0735     0.9825     0.9825    -0.0000
 39 H      0.9242     1.0000     0.0758     0.9842     0.9842    -0.0000
 40 H      0.9182     1.0000     0.0818     0.9780     0.9780    -0.0000
 41 H      0.9184     1.0000     0.0816     0.9779     0.9779    -0.0000
 42 H      0.8968     1.0000     0.1032     0.9755     0.9755     0.0000
 43 H      0.9039     1.0000     0.0961     0.9766     0.9766     0.0000
 44 H      0.9084     1.0000     0.0916     0.9769     0.9769    -0.0000
 45 C      6.1535     6.0000    -0.1535     3.9161     3.9161    -0.0000
 46 C      6.1924     6.0000    -0.1924     3.8631     3.8631    -0.0000
 47 C      6.1435     6.0000    -0.1435     3.8682     3.8682    -0.0000
 48 C      6.1911     6.0000    -0.1911     3.8925     3.8925    -0.0000
 49 C      6.1571     6.0000    -0.1571     3.8919     3.8919    -0.0000
 50 H      0.9102     1.0000     0.0898     0.9718     0.9718    -0.0000
 51 H      0.9190     1.0000     0.0810     0.9810     0.9810     0.0000
 52 H      0.9083     1.0000     0.0917     0.9670     0.9670    -0.0000
 53 H      0.9158     1.0000     0.0842     0.9687     0.9687    -0.0000
 54 H      0.9172     1.0000     0.0828     0.9738     0.9738    -0.0000
 55 H      0.9060     1.0000     0.0940     0.9739     0.9739    -0.0000
 56 H      0.9160     1.0000     0.0840     0.9724     0.9724    -0.0000
 57 H      0.9242     1.0000     0.0758     0.9713     0.9713    -0.0000
 58 H      0.9211     1.0000     0.0789     0.9779     0.9779    -0.0000
 59 H      0.9124     1.0000     0.0876     0.9727     0.9727    -0.0000
 60 C      6.1858     6.0000    -0.1858     3.9033     3.9033     0.0000
 61 C      6.1457     6.0000    -0.1457     3.9037     3.9037    -0.0000
 62 C      6.1464     6.0000    -0.1464     3.9061     3.9061     0.0000
 63 C      6.1861     6.0000    -0.1861     3.8843     3.8843     0.0000
 64 C      6.1250     6.0000    -0.1250     3.8533     3.8533    -0.0000
 65 H      0.9147     1.0000     0.0853     0.9745     0.9745     0.0000
 66 H      0.9150     1.0000     0.0850     0.9751     0.9751     0.0000
 67 H      0.9108     1.0000     0.0892     0.9754     0.9754    -0.0000
 68 H      0.9215     1.0000     0.0785     0.9794     0.9794    -0.0000
 69 H      0.9227     1.0000     0.0773     0.9796     0.9796     0.0000
 70 H      0.9164     1.0000     0.0836     0.9761     0.9761     0.0000
 71 H      0.9187     1.0000     0.0813     0.9729     0.9729    -0.0000
 72 H      0.9277     1.0000     0.0723     0.9706     0.9706     0.0000
 73 H      0.9177     1.0000     0.0823     0.9770     0.9770    -0.0000
 74 H      0.9463     1.0000     0.0537     0.9899     0.9899    -0.0000
 75 C      6.1865     6.0000    -0.1865     3.8823     3.8823    -0.0000
 76 C      6.1799     6.0000    -0.1799     3.9108     3.9108     0.0000
 77 C      6.1319     6.0000    -0.1319     3.8642     3.8642     0.0000
 78 C      6.1913     6.0000    -0.1913     3.9000     3.9000     0.0000
 79 C      6.1299     6.0000    -0.1299     3.8630     3.8630    -0.0000
 80 H      0.9322     1.0000     0.0678     0.9729     0.9729    -0.0000
 81 H      0.9088     1.0000     0.0912     0.9731     0.9731     0.0000
 82 H      0.9226     1.0000     0.0774     0.9797     0.9797     0.0000
 83 H      0.9071     1.0000     0.0929     0.9736     0.9736     0.0000
 84 H      0.9085     1.0000     0.0915     0.9724     0.9724     0.0000
 85 H      0.9297     1.0000     0.0703     0.9815     0.9815     0.0000
 86 H      0.9201     1.0000     0.0799     0.9791     0.9791     0.0000
 87 H      0.9070     1.0000     0.0930     0.9756     0.9756     0.0000
 88 H      0.9090     1.0000     0.0910     0.9780     0.9780    -0.0000
 89 H      0.9335     1.0000     0.0665     0.9899     0.9899    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9855 B(  0-C ,  4-C ) :   0.9652 B(  0-C ,  5-H ) :   0.9927 
B(  0-C ,  6-H ) :   0.9949 B(  1-C ,  2-C ) :   0.9814 B(  1-C ,  7-H ) :   0.9974 
B(  1-C ,  8-H ) :   0.9882 B(  2-C ,  3-C ) :   0.9549 B(  2-C ,  9-H ) :   0.9969 
B(  2-C , 10-H ) :   0.9885 B(  3-C ,  4-C ) :   0.9678 B(  3-C , 11-H ) :   0.9987 
B(  3-C , 12-H ) :   0.9912 B(  4-C , 13-H ) :   0.9910 B(  4-C , 14-H ) :   0.9977 
B( 15-C , 16-C ) :   0.9680 B( 15-C , 19-C ) :   0.9614 B( 15-C , 20-H ) :   0.9869 
B( 15-C , 21-H ) :   0.9992 B( 16-C , 17-C ) :   0.9858 B( 16-C , 22-H ) :   0.9913 
B( 16-C , 23-H ) :   0.9841 B( 17-C , 18-C ) :   0.9493 B( 17-C , 24-H ) :   1.0039 
B( 17-C , 25-H ) :   0.9881 B( 18-C , 19-C ) :   0.9816 B( 18-C , 26-H ) :   0.9933 
B( 18-C , 27-H ) :   0.9905 B( 19-C , 28-H ) :   0.9911 B( 19-C , 29-H ) :   0.9951 
B( 30-C , 31-C ) :   0.9517 B( 30-C , 34-C ) :   0.9696 B( 30-C , 35-H ) :   1.0024 
B( 30-C , 36-H ) :   0.9964 B( 31-C , 32-C ) :   0.9788 B( 31-C , 37-H ) :   0.9991 
B( 31-C , 38-H ) :   0.9960 B( 32-C , 33-C ) :   0.9625 B( 32-C , 39-H ) :   0.9987 
B( 32-C , 40-H ) :   0.9909 B( 33-C , 34-C ) :   0.9855 B( 33-C , 41-H ) :   0.9979 
B( 33-C , 42-H ) :   0.9926 B( 34-C , 43-H ) :   0.9838 B( 34-C , 44-H ) :   0.9911 
B( 45-C , 46-C ) :   0.9686 B( 45-C , 49-C ) :   0.9751 B( 45-C , 50-H ) :   0.9901 
B( 45-C , 51-H ) :   0.9886 B( 46-C , 47-C ) :   0.9542 B( 46-C , 52-H ) :   0.9877 
B( 46-C , 53-H ) :   0.9873 B( 47-C , 48-C ) :   0.9651 B( 47-C , 54-H ) :   1.0032 
B( 47-C , 55-H ) :   0.9902 B( 48-C , 49-C ) :   0.9717 B( 48-C , 56-H ) :   0.9922 
B( 48-C , 57-H ) :   0.9942 B( 49-C , 58-H ) :   0.9854 B( 49-C , 59-H ) :   0.9944 
B( 60-C , 61-C ) :   0.9791 B( 60-C , 64-C ) :   0.9590 B( 60-C , 65-H ) :   0.9947 
B( 60-C , 66-H ) :   0.9905 B( 61-C , 62-C ) :   0.9833 B( 61-C , 67-H ) :   0.9849 
B( 61-C , 68-H ) :   0.9907 B( 62-C , 63-C ) :   0.9619 B( 62-C , 69-H ) :   0.9945 
B( 62-C , 70-H ) :   0.9909 B( 63-C , 64-C ) :   0.9569 B( 63-C , 71-H ) :   0.9988 
B( 63-C , 72-H ) :   0.9984 B( 64-C , 73-H ) :   0.9926 B( 64-C , 74-H ) :   0.9964 
B( 75-C , 76-C ) :   0.9714 B( 75-C , 79-C ) :   0.9579 B( 75-C , 80-H ) :   1.0043 
B( 75-C , 81-H ) :   0.9909 B( 76-C , 77-C ) :   0.9751 B( 76-C , 82-H ) :   0.9915 
B( 76-C , 83-H ) :   0.9905 B( 77-C , 78-C ) :   0.9661 B( 77-C , 84-H ) :   0.9829 
B( 77-C , 85-H ) :   0.9988 B( 78-C , 79-C ) :   0.9512 B( 78-C , 86-H ) :   0.9984 
B( 78-C , 87-H ) :   0.9949 B( 79-C , 88-H ) :   0.9879 B( 79-C , 89-H ) :   1.0038 


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

Total SCF time: 0 days 0 hours 3 min 55 sec 

Total time                  ....     235.046 sec
Sum of individual times     ....     231.073 sec  ( 98.3%)

Fock matrix formation       ....     218.025 sec  ( 92.8%)
  Split-RI-J                ....      20.369 sec  (  9.3% of F)
  Chain of spheres X        ....     196.750 sec  ( 90.2% of F)
Diagonalization             ....       2.073 sec  (  0.9%)
Density matrix formation    ....       0.338 sec  (  0.1%)
Population analysis         ....       0.515 sec  (  0.2%)
Initial guess               ....       1.959 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.673 sec  (  0.7%)
SOSCF solution              ....       1.918 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.3 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 (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.859 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 (    1.662 sec)
  Aux angular momentum 1               ... done (    2.682 sec)
  Aux angular momentum 2               ... done (    2.717 sec)
  Aux angular momentum 3               ... done (    1.873 sec)
  Aux angular momentum 4               ... done (    0.903 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.037 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.780 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.378 sec

  Phase 2 completed in     7.838 sec
RI-Integral transformation completed in    17.884 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 =  1255.728 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.070881557 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                  ...    24073
Total number of batches                      ...      415
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4107.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6446e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.5025e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   8.0357e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.7129e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   5.3803e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   1.0026e-04 (   9.1 sec)
     CP-SCF ITERATION   6:   3.9214e-05 (   9.3 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                  ...   403242
Total number of batches                      ...     6343
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4480
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 :   -0.144135
   1 C :   -0.137383
   2 C :   -0.166667
   3 C :   -0.178420
   4 C :   -0.228047
   5 H :    0.087884
   6 H :    0.088446
   7 H :    0.090941
   8 H :    0.085706
   9 H :    0.041872
  10 H :    0.097317
  11 H :    0.088119
  12 H :    0.096059
  13 H :    0.097463
  14 H :    0.077918
  15 C :   -0.203532
  16 C :   -0.126614
  17 C :   -0.215130
  18 C :   -0.135076
  19 C :   -0.199115
  20 H :    0.096277
  21 H :    0.088459
  22 H :    0.085683
  23 H :    0.093508
  24 H :    0.088394
  25 H :    0.090172
  26 H :    0.093074
  27 H :    0.071544
  28 H :    0.100113
  29 H :    0.078403
  30 C :   -0.165542
  31 C :   -0.121594
  32 C :   -0.199839
  33 C :   -0.141333
  34 C :   -0.197351
  35 H :    0.081304
  36 H :    0.088557
  37 H :    0.008646
  38 H :    0.077961
  39 H :    0.079505
  40 H :    0.085698
  41 H :    0.085269
  42 H :    0.107197
  43 H :    0.099792
  44 H :    0.095274
  45 C :   -0.161422
  46 C :   -0.200485
  47 C :   -0.151747
  48 C :   -0.199050
  49 C :   -0.165125
  50 H :    0.094269
  51 H :    0.085128
  52 H :    0.095154
  53 H :    0.088586
  54 H :    0.086680
  55 H :    0.098109
  56 H :    0.087869
  57 H :    0.079730
  58 H :    0.082669
  59 H :    0.091740
  60 C :   -0.193516
  61 C :   -0.153256
  62 C :   -0.154417
  63 C :   -0.194406
  64 C :   -0.131354
  65 H :    0.089045
  66 H :    0.088767
  67 H :    0.092976
  68 H :    0.082393
  69 H :    0.081175
  70 H :    0.087396
  71 H :    0.085360
  72 H :    0.076495
  73 H :    0.086195
  74 H :    0.056493
  75 C :   -0.193742
  76 C :   -0.187590
  77 C :   -0.139061
  78 C :   -0.199684
  79 C :   -0.136817
  80 H :    0.071634
  81 H :    0.094899
  82 H :    0.081048
  83 H :    0.096691
  84 H :    0.095339
  85 H :    0.074021
  86 H :    0.083618
  87 H :    0.096611
  88 H :    0.094719
  89 H :    0.070089
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.221376
   1 C :   -0.249007
   2 C :   -0.249463
   3 C :   -0.239057
   4 C :   -0.236940
   5 H :    0.122023
   6 H :    0.108503
   7 H :    0.119264
   8 H :    0.130509
   9 H :    0.118666
  10 H :    0.125821
  11 H :    0.118607
  12 H :    0.122015
  13 H :    0.119896
  14 H :    0.109434
  15 C :   -0.250151
  16 C :   -0.241342
  17 C :   -0.263062
  18 C :   -0.236036
  19 C :   -0.235341
  20 H :    0.122637
  21 H :    0.123232
  22 H :    0.129466
  23 H :    0.125725
  24 H :    0.121861
  25 H :    0.123612
  26 H :    0.124013
  27 H :    0.114467
  28 H :    0.114434
  29 H :    0.124265
  30 C :   -0.250398
  31 C :   -0.261176
  32 C :   -0.233862
  33 C :   -0.208908
  34 C :   -0.210647
  35 H :    0.121346
  36 H :    0.112043
  37 H :    0.132991
  38 H :    0.121321
  39 H :    0.103369
  40 H :    0.124193
  41 H :    0.118247
  42 H :    0.106179
  43 H :    0.109176
  44 H :    0.124393
  45 C :   -0.243018
  46 C :   -0.257704
  47 C :   -0.245570
  48 C :   -0.270593
  49 C :   -0.247367
  50 H :    0.134092
  51 H :    0.122480
  52 H :    0.121249
  53 H :    0.123491
  54 H :    0.123246
  55 H :    0.116712
  56 H :    0.129124
  57 H :    0.128581
  58 H :    0.130030
  59 H :    0.128237
  60 C :   -0.244809
  61 C :   -0.233245
  62 C :   -0.237696
  63 C :   -0.257967
  64 C :   -0.260471
  65 H :    0.120276
  66 H :    0.126492
  67 H :    0.125565
  68 H :    0.129857
  69 H :    0.122455
  70 H :    0.116682
  71 H :    0.120149
  72 H :    0.124061
  73 H :    0.124693
  74 H :    0.127354
  75 C :   -0.245168
  76 C :   -0.231451
  77 C :   -0.246265
  78 C :   -0.228518
  79 C :   -0.242922
  80 H :    0.123194
  81 H :    0.110397
  82 H :    0.125869
  83 H :    0.111714
  84 H :    0.125933
  85 H :    0.125989
  86 H :    0.117922
  87 H :    0.114621
  88 H :    0.125156
  89 H :    0.112200

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783158  s :     2.783158
      pz      :     1.003748  p :     3.001039
      px      :     0.979286
      py      :     1.018004
      dz2     :     0.084650  d :     0.395750
      dxz     :     0.073549
      dyz     :     0.057745
      dx2y2   :     0.095777
      dxy     :     0.084028
      f0      :     0.005212  f :     0.041429
      f+1     :     0.006030
      f-1     :     0.003034
      f+2     :     0.006679
      f-2     :     0.006841
      f+3     :     0.006902
      f-3     :     0.006729
  1 C s       :     2.777195  s :     2.777195
      pz      :     1.001144  p :     3.001177
      px      :     0.993850
      py      :     1.006182
      dz2     :     0.066350  d :     0.424804
      dxz     :     0.103350
      dyz     :     0.098328
      dx2y2   :     0.052100
      dxy     :     0.104677
      f0      :     0.007314  f :     0.045831
      f+1     :     0.006574
      f-1     :     0.005482
      f+2     :     0.007065
      f-2     :     0.007287
      f+3     :     0.005904
      f-3     :     0.006204
  2 C s       :     2.783969  s :     2.783969
      pz      :     1.001996  p :     3.002268
      px      :     0.989180
      py      :     1.011092
      dz2     :     0.102017  d :     0.418990
      dxz     :     0.077716
      dyz     :     0.070040
      dx2y2   :     0.082363
      dxy     :     0.086854
      f0      :     0.005189  f :     0.044237
      f+1     :     0.006620
      f-1     :     0.006886
      f+2     :     0.008369
      f-2     :     0.004920
      f+3     :     0.007117
      f-3     :     0.005137
  3 C s       :     2.782449  s :     2.782449
      pz      :     1.005682  p :     3.008763
      px      :     0.990428
      py      :     1.012653
      dz2     :     0.082087  d :     0.405300
      dxz     :     0.104681
      dyz     :     0.063611
      dx2y2   :     0.081316
      dxy     :     0.073606
      f0      :     0.006082  f :     0.042545
      f+1     :     0.007775
      f-1     :     0.005524
      f+2     :     0.005518
      f-2     :     0.006767
      f+3     :     0.005543
      f-3     :     0.005337
  4 C s       :     2.787161  s :     2.787161
      pz      :     1.013079  p :     3.016481
      px      :     0.984380
      py      :     1.019021
      dz2     :     0.095847  d :     0.392476
      dxz     :     0.054634
      dyz     :     0.087988
      dx2y2   :     0.060033
      dxy     :     0.093974
      f0      :     0.005271  f :     0.040823
      f+1     :     0.007058
      f-1     :     0.006523
      f+2     :     0.005538
      f-2     :     0.005043
      f+3     :     0.005022
      f-3     :     0.006369
  5 H s       :     0.816405  s :     0.816405
      pz      :     0.034208  p :     0.061572
      px      :     0.014580
      py      :     0.012783
  6 H s       :     0.815580  s :     0.815580
      pz      :     0.021798  p :     0.075916
      px      :     0.018129
      py      :     0.035989
  7 H s       :     0.812996  s :     0.812996
      pz      :     0.019778  p :     0.067739
      px      :     0.024705
      py      :     0.023256
  8 H s       :     0.812685  s :     0.812685
      pz      :     0.021063  p :     0.056805
      px      :     0.016005
      py      :     0.019738
  9 H s       :     0.817422  s :     0.817422
      pz      :     0.032869  p :     0.063912
      px      :     0.013197
      py      :     0.017847
 10 H s       :     0.815526  s :     0.815526
      pz      :     0.012810  p :     0.058653
      px      :     0.016100
      py      :     0.029743
 11 H s       :     0.813224  s :     0.813224
      pz      :     0.027977  p :     0.068169
      px      :     0.021978
      py      :     0.018214
 12 H s       :     0.815169  s :     0.815169
      pz      :     0.014181  p :     0.062816
      px      :     0.015647
      py      :     0.032988
 13 H s       :     0.817666  s :     0.817666
      pz      :     0.013067  p :     0.062438
      px      :     0.028500
      py      :     0.020871
 14 H s       :     0.818868  s :     0.818868
      pz      :     0.032092  p :     0.071698
      px      :     0.017033
      py      :     0.022573
 15 C s       :     2.774001  s :     2.774001
      pz      :     1.016704  p :     3.002078
      px      :     0.988573
      py      :     0.996801
      dz2     :     0.050061  d :     0.427950
      dxz     :     0.107564
      dyz     :     0.059775
      dx2y2   :     0.110371
      dxy     :     0.100179
      f0      :     0.004765  f :     0.046122
      f+1     :     0.005966
      f-1     :     0.004133
      f+2     :     0.006634
      f-2     :     0.005264
      f+3     :     0.007838
      f-3     :     0.011523
 16 C s       :     2.774220  s :     2.774220
      pz      :     1.006232  p :     3.000041
      px      :     0.998692
      py      :     0.995116
      dz2     :     0.063554  d :     0.420114
      dxz     :     0.068549
      dyz     :     0.095195
      dx2y2   :     0.089580
      dxy     :     0.103236
      f0      :     0.004961  f :     0.046967
      f+1     :     0.005115
      f-1     :     0.004910
      f+2     :     0.004533
      f-2     :     0.007359
      f+3     :     0.009186
      f-3     :     0.010904
 17 C s       :     2.769516  s :     2.769516
      pz      :     1.030796  p :     3.003225
      px      :     0.985806
      py      :     0.986622
      dz2     :     0.092008  d :     0.444311
      dxz     :     0.062497
      dyz     :     0.058043
      dx2y2   :     0.101896
      dxy     :     0.129868
      f0      :     0.006945  f :     0.046010
      f+1     :     0.004363
      f-1     :     0.003754
      f+2     :     0.006155
      f-2     :     0.005478
      f+3     :     0.010178
      f-3     :     0.009136
 18 C s       :     2.784458  s :     2.784458
      pz      :     1.023521  p :     2.999843
      px      :     0.983576
      py      :     0.992746
      dz2     :     0.061898  d :     0.408138
      dxz     :     0.090708
      dyz     :     0.065533
      dx2y2   :     0.097197
      dxy     :     0.092802
      f0      :     0.004859  f :     0.043598
      f+1     :     0.004800
      f-1     :     0.004295
      f+2     :     0.006353
      f-2     :     0.005015
      f+3     :     0.010494
      f-3     :     0.007782
 19 C s       :     2.779950  s :     2.779950
      pz      :     1.021295  p :     3.004938
      px      :     0.989965
      py      :     0.993678
      dz2     :     0.051433  d :     0.406668
      dxz     :     0.056266
      dyz     :     0.103933
      dx2y2   :     0.096004
      dxy     :     0.099033
      f0      :     0.004314  f :     0.043785
      f+1     :     0.004053
      f-1     :     0.005621
      f+2     :     0.005298
      f-2     :     0.005811
      f+3     :     0.009161
      f-3     :     0.009525
 20 H s       :     0.815511  s :     0.815511
      pz      :     0.026021  p :     0.061852
      px      :     0.023427
      py      :     0.012404
 21 H s       :     0.810847  s :     0.810847
      pz      :     0.030595  p :     0.065921
      px      :     0.020889
      py      :     0.014437
 22 H s       :     0.806710  s :     0.806710
      pz      :     0.025778  p :     0.063824
      px      :     0.016961
      py      :     0.021084
 23 H s       :     0.813778  s :     0.813778
      pz      :     0.032065  p :     0.060496
      px      :     0.012166
      py      :     0.016266
 24 H s       :     0.806205  s :     0.806205
      pz      :     0.036973  p :     0.071934
      px      :     0.017636
      py      :     0.017326
 25 H s       :     0.816735  s :     0.816735
      pz      :     0.016641  p :     0.059653
      px      :     0.023986
      py      :     0.019026
 26 H s       :     0.816899  s :     0.816899
      pz      :     0.022022  p :     0.059087
      px      :     0.021201
      py      :     0.015864
 27 H s       :     0.817183  s :     0.817183
      pz      :     0.034420  p :     0.068349
      px      :     0.018267
      py      :     0.015663
 28 H s       :     0.814941  s :     0.814941
      pz      :     0.033391  p :     0.070625
      px      :     0.015310
      py      :     0.021924
 29 H s       :     0.816639  s :     0.816639
      pz      :     0.025508  p :     0.059095
      px      :     0.013366
      py      :     0.020221
 30 C s       :     2.767283  s :     2.767283
      pz      :     1.018405  p :     3.005658
      px      :     0.995811
      py      :     0.991442
      dz2     :     0.069412  d :     0.431456
      dxz     :     0.068979
      dyz     :     0.079112
      dx2y2   :     0.117272
      dxy     :     0.096681
      f0      :     0.006172  f :     0.046002
      f+1     :     0.004586
      f-1     :     0.003763
      f+2     :     0.007000
      f-2     :     0.005114
      f+3     :     0.010446
      f-3     :     0.008922
 31 C s       :     2.766260  s :     2.766260
      pz      :     1.006575  p :     2.999744
      px      :     0.999808
      py      :     0.993362
      dz2     :     0.054577  d :     0.446828
      dxz     :     0.107242
      dyz     :     0.075826
      dx2y2   :     0.101181
      dxy     :     0.108002
      f0      :     0.004361  f :     0.048344
      f+1     :     0.005082
      f-1     :     0.005287
      f+2     :     0.005979
      f-2     :     0.007242
      f+3     :     0.012466
      f-3     :     0.007926
 32 C s       :     2.763482  s :     2.763482
      pz      :     1.019999  p :     3.012945
      px      :     0.987893
      py      :     1.005053
      dz2     :     0.094412  d :     0.413005
      dxz     :     0.060580
      dyz     :     0.061731
      dx2y2   :     0.089641
      dxy     :     0.106640
      f0      :     0.006017  f :     0.044430
      f+1     :     0.004003
      f-1     :     0.003495
      f+2     :     0.007441
      f-2     :     0.006269
      f+3     :     0.009232
      f-3     :     0.007973
 33 C s       :     2.787564  s :     2.787564
      pz      :     1.035307  p :     3.004331
      px      :     0.984739
      py      :     0.984284
      dz2     :     0.077256  d :     0.378704
      dxz     :     0.054392
      dyz     :     0.055136
      dx2y2   :     0.081264
      dxy     :     0.110656
      f0      :     0.005504  f :     0.038308
      f+1     :     0.004542
      f-1     :     0.003547
      f+2     :     0.003991
      f-2     :     0.005283
      f+3     :     0.007574
      f-3     :     0.007867
 34 C s       :     2.801395  s :     2.801395
      pz      :     1.029511  p :     3.012401
      px      :     1.004411
      py      :     0.978479
      dz2     :     0.056745  d :     0.358123
      dxz     :     0.090505
      dyz     :     0.051824
      dx2y2   :     0.070121
      dxy     :     0.088929
      f0      :     0.004263  f :     0.038727
      f+1     :     0.005345
      f-1     :     0.004246
      f+2     :     0.003258
      f-2     :     0.005869
      f+3     :     0.007448
      f-3     :     0.008299
 35 H s       :     0.813672  s :     0.813672
      pz      :     0.033577  p :     0.064982
      px      :     0.014333
      py      :     0.017072
 36 H s       :     0.815168  s :     0.815168
      pz      :     0.023217  p :     0.072790
      px      :     0.017351
      py      :     0.032221
 37 H s       :     0.804822  s :     0.804822
      pz      :     0.030350  p :     0.062188
      px      :     0.018599
      py      :     0.013238
 38 H s       :     0.812358  s :     0.812358
      pz      :     0.026782  p :     0.066321
      px      :     0.021638
      py      :     0.017902
 39 H s       :     0.817086  s :     0.817086
      pz      :     0.023968  p :     0.079545
      px      :     0.029445
      py      :     0.026133
 40 H s       :     0.812273  s :     0.812273
      pz      :     0.035381  p :     0.063534
      px      :     0.014056
      py      :     0.014097
 41 H s       :     0.812487  s :     0.812487
      pz      :     0.036469  p :     0.069266
      px      :     0.015430
      py      :     0.017366
 42 H s       :     0.821117  s :     0.821117
      pz      :     0.021090  p :     0.072705
      px      :     0.022082
      py      :     0.029532
 43 H s       :     0.820106  s :     0.820106
      pz      :     0.034716  p :     0.070719
      px      :     0.018842
      py      :     0.017161
 44 H s       :     0.809002  s :     0.809002
      pz      :     0.030158  p :     0.066606
      px      :     0.021321
      py      :     0.015126
 45 C s       :     2.776587  s :     2.776587
      pz      :     1.009199  p :     3.002592
      px      :     0.999725
      py      :     0.993668
      dz2     :     0.066595  d :     0.417794
      dxz     :     0.069356
      dyz     :     0.083541
      dx2y2   :     0.094822
      dxy     :     0.103481
      f0      :     0.004912  f :     0.046045
      f+1     :     0.006488
      f-1     :     0.004157
      f+2     :     0.005559
      f-2     :     0.006570
      f+3     :     0.010523
      f-3     :     0.007835
 46 C s       :     2.776907  s :     2.776907
      pz      :     1.017586  p :     3.007673
      px      :     1.000560
      py      :     0.989526
      dz2     :     0.056267  d :     0.426746
      dxz     :     0.102368
      dyz     :     0.072851
      dx2y2   :     0.105087
      dxy     :     0.090173
      f0      :     0.003797  f :     0.046378
      f+1     :     0.005791
      f-1     :     0.005304
      f+2     :     0.007225
      f-2     :     0.005893
      f+3     :     0.010975
      f-3     :     0.007393
 47 C s       :     2.761164  s :     2.761164
      pz      :     1.022112  p :     3.008146
      px      :     1.007768
      py      :     0.978266
      dz2     :     0.076900  d :     0.428601
      dxz     :     0.063739
      dyz     :     0.074197
      dx2y2   :     0.097744
      dxy     :     0.116021
      f0      :     0.006554  f :     0.047660
      f+1     :     0.004253
      f-1     :     0.004948
      f+2     :     0.006280
      f-2     :     0.006645
      f+3     :     0.008881
      f-3     :     0.010099
 48 C s       :     2.769492  s :     2.769492
      pz      :     0.990536  p :     2.986910
      px      :     1.003155
      py      :     0.993219
      dz2     :     0.058079  d :     0.461855
      dxz     :     0.081589
      dyz     :     0.109995
      dx2y2   :     0.102835
      dxy     :     0.109357
      f0      :     0.004567  f :     0.052335
      f+1     :     0.007439
      f-1     :     0.006091
      f+2     :     0.005721
      f-2     :     0.006843
      f+3     :     0.008756
      f-3     :     0.012918
 49 C s       :     2.782284  s :     2.782284
      pz      :     1.008887  p :     2.994431
      px      :     0.981259
      py      :     1.004284
      dz2     :     0.057833  d :     0.424139
      dxz     :     0.095464
      dyz     :     0.061819
      dx2y2   :     0.106604
      dxy     :     0.102419
      f0      :     0.005994  f :     0.046513
      f+1     :     0.004061
      f-1     :     0.004240
      f+2     :     0.006529
      f-2     :     0.005906
      f+3     :     0.008396
      f-3     :     0.011387
 50 H s       :     0.806733  s :     0.806733
      pz      :     0.031491  p :     0.059175
      px      :     0.012894
      py      :     0.014790
 51 H s       :     0.811182  s :     0.811182
      pz      :     0.023656  p :     0.066338
      px      :     0.015595
      py      :     0.027086
 52 H s       :     0.815366  s :     0.815366
      pz      :     0.031347  p :     0.063385
      px      :     0.016491
      py      :     0.015547
 53 H s       :     0.815418  s :     0.815418
      pz      :     0.023287  p :     0.061091
      px      :     0.024211
      py      :     0.013593
 54 H s       :     0.808055  s :     0.808055
      pz      :     0.034979  p :     0.068698
      px      :     0.016505
      py      :     0.017214
 55 H s       :     0.814509  s :     0.814509
      pz      :     0.021536  p :     0.068779
      px      :     0.023414
      py      :     0.023829
 56 H s       :     0.814835  s :     0.814835
      pz      :     0.021715  p :     0.056041
      px      :     0.016719
      py      :     0.017607
 57 H s       :     0.813854  s :     0.813854
      pz      :     0.028135  p :     0.057565
      px      :     0.012304
      py      :     0.017126
 58 H s       :     0.814631  s :     0.814631
      pz      :     0.019934  p :     0.055339
      px      :     0.024981
      py      :     0.010424
 59 H s       :     0.809381  s :     0.809381
      pz      :     0.032410  p :     0.062383
      px      :     0.016157
      py      :     0.013815
 60 C s       :     2.778509  s :     2.778509
      pz      :     1.000617  p :     2.998541
      px      :     1.012164
      py      :     0.985761
      dz2     :     0.083923  d :     0.422234
      dxz     :     0.088161
      dyz     :     0.106640
      dx2y2   :     0.068242
      dxy     :     0.075268
      f0      :     0.009346  f :     0.045526
      f+1     :     0.005364
      f-1     :     0.008285
      f+2     :     0.005233
      f-2     :     0.007090
      f+3     :     0.005294
      f-3     :     0.004915
 61 C s       :     2.793358  s :     2.793358
      pz      :     0.998585  p :     2.993194
      px      :     1.006533
      py      :     0.988076
      dz2     :     0.083284  d :     0.402457
      dxz     :     0.078200
      dyz     :     0.081579
      dx2y2   :     0.079742
      dxy     :     0.079653
      f0      :     0.007315  f :     0.044235
      f+1     :     0.005696
      f-1     :     0.007355
      f+2     :     0.008205
      f-2     :     0.004056
      f+3     :     0.005377
      f-3     :     0.006230
 62 C s       :     2.772537  s :     2.772537
      pz      :     0.994507  p :     3.003017
      px      :     1.016695
      py      :     0.991816
      dz2     :     0.098848  d :     0.415921
      dxz     :     0.070389
      dyz     :     0.101976
      dx2y2   :     0.066451
      dxy     :     0.078256
      f0      :     0.008745  f :     0.046222
      f+1     :     0.006025
      f-1     :     0.007883
      f+2     :     0.006735
      f-2     :     0.008090
      f+3     :     0.004626
      f-3     :     0.004117
 63 C s       :     2.757371  s :     2.757371
      pz      :     0.989427  p :     3.001250
      px      :     1.008359
      py      :     1.003463
      dz2     :     0.068963  d :     0.449347
      dxz     :     0.108333
      dyz     :     0.105851
      dx2y2   :     0.094519
      dxy     :     0.071681
      f0      :     0.006248  f :     0.049999
      f+1     :     0.003861
      f-1     :     0.012019
      f+2     :     0.007209
      f-2     :     0.006580
      f+3     :     0.007673
      f-3     :     0.006409
 64 C s       :     2.758770  s :     2.758770
      pz      :     1.001611  p :     3.001427
      px      :     1.005103
      py      :     0.994714
      dz2     :     0.105421  d :     0.449198
      dxz     :     0.085552
      dyz     :     0.103641
      dx2y2   :     0.046717
      dxy     :     0.107867
      f0      :     0.007458  f :     0.051075
      f+1     :     0.006615
      f-1     :     0.012051
      f+2     :     0.007987
      f-2     :     0.006877
      f+3     :     0.003961
      f-3     :     0.006126
 65 H s       :     0.813487  s :     0.813487
      pz      :     0.021210  p :     0.066238
      px      :     0.025356
      py      :     0.019671
 66 H s       :     0.815801  s :     0.815801
      pz      :     0.014428  p :     0.057707
      px      :     0.029490
      py      :     0.013789
 67 H s       :     0.813035  s :     0.813035
      pz      :     0.012851  p :     0.061401
      px      :     0.031978
      py      :     0.016571
 68 H s       :     0.810574  s :     0.810574
      pz      :     0.023473  p :     0.059569
      px      :     0.023213
      py      :     0.012883
 69 H s       :     0.813435  s :     0.813435
      pz      :     0.016866  p :     0.064111
      px      :     0.020876
      py      :     0.026368
 70 H s       :     0.815403  s :     0.815403
      pz      :     0.015912  p :     0.067914
      px      :     0.035009
      py      :     0.016994
 71 H s       :     0.810817  s :     0.810817
      pz      :     0.026641  p :     0.069034
      px      :     0.026216
      py      :     0.016177
 72 H s       :     0.813631  s :     0.813631
      pz      :     0.019229  p :     0.062307
      px      :     0.029631
      py      :     0.013448
 73 H s       :     0.811573  s :     0.811573
      pz      :     0.017793  p :     0.063734
      px      :     0.028540
      py      :     0.017400
 74 H s       :     0.811343  s :     0.811343
      pz      :     0.013002  p :     0.061303
      px      :     0.025601
      py      :     0.022700
 75 C s       :     2.767139  s :     2.767139
      pz      :     1.005869  p :     3.003091
      px      :     1.013753
      py      :     0.983468
      dz2     :     0.101311  d :     0.428150
      dxz     :     0.099423
      dyz     :     0.087183
      dx2y2   :     0.050184
      dxy     :     0.090050
      f0      :     0.008930  f :     0.046789
      f+1     :     0.006172
      f-1     :     0.010484
      f+2     :     0.006410
      f-2     :     0.004678
      f+3     :     0.005693
      f-3     :     0.004421
 76 C s       :     2.785567  s :     2.785567
      pz      :     0.996113  p :     3.003938
      px      :     1.013465
      py      :     0.994361
      dz2     :     0.091622  d :     0.398724
      dxz     :     0.058555
      dyz     :     0.079974
      dx2y2   :     0.088599
      dxy     :     0.079973
      f0      :     0.004239  f :     0.043222
      f+1     :     0.006144
      f-1     :     0.007447
      f+2     :     0.005617
      f-2     :     0.007814
      f+3     :     0.005473
      f-3     :     0.006488
 77 C s       :     2.786849  s :     2.786849
      pz      :     0.995328  p :     3.001446
      px      :     1.008867
      py      :     0.997250
      dz2     :     0.098310  d :     0.412890
      dxz     :     0.074018
      dyz     :     0.100687
      dx2y2   :     0.067071
      dxy     :     0.072803
      f0      :     0.009333  f :     0.045080
      f+1     :     0.004908
      f-1     :     0.007707
      f+2     :     0.006698
      f-2     :     0.006766
      f+3     :     0.005662
      f-3     :     0.004006
 78 C s       :     2.788508  s :     2.788508
      pz      :     0.999739  p :     3.005410
      px      :     1.025220
      py      :     0.980451
      dz2     :     0.082859  d :     0.392814
      dxz     :     0.081342
      dyz     :     0.079517
      dx2y2   :     0.057105
      dxy     :     0.091992
      f0      :     0.006719  f :     0.041785
      f+1     :     0.005516
      f-1     :     0.007274
      f+2     :     0.006611
      f-2     :     0.005179
      f+3     :     0.003924
      f-3     :     0.006562
 79 C s       :     2.762686  s :     2.762686
      pz      :     1.017862  p :     3.016209
      px      :     1.014601
      py      :     0.983745
      dz2     :     0.089424  d :     0.417588
      dxz     :     0.074920
      dyz     :     0.104968
      dx2y2   :     0.083502
      dxy     :     0.064774
      f0      :     0.008626  f :     0.046439
      f+1     :     0.006941
      f-1     :     0.007528
      f+2     :     0.004559
      f-2     :     0.008419
      f+3     :     0.006364
      f-3     :     0.004002
 80 H s       :     0.811498  s :     0.811498
      pz      :     0.014448  p :     0.065307
      px      :     0.023287
      py      :     0.027572
 81 H s       :     0.817779  s :     0.817779
      pz      :     0.023742  p :     0.071825
      px      :     0.028197
      py      :     0.019885
 82 H s       :     0.813431  s :     0.813431
      pz      :     0.030226  p :     0.060701
      px      :     0.017552
      py      :     0.012922
 83 H s       :     0.818210  s :     0.818210
      pz      :     0.016136  p :     0.070076
      px      :     0.036788
      py      :     0.017152
 84 H s       :     0.813990  s :     0.813990
      pz      :     0.015420  p :     0.060076
      px      :     0.018815
      py      :     0.025841
 85 H s       :     0.808797  s :     0.808797
      pz      :     0.016785  p :     0.065214
      px      :     0.033595
      py      :     0.014834
 86 H s       :     0.816591  s :     0.816591
      pz      :     0.014993  p :     0.065486
      px      :     0.027908
      py      :     0.022585
 87 H s       :     0.817114  s :     0.817114
      pz      :     0.027061  p :     0.068265
      px      :     0.024766
      py      :     0.016438
 88 H s       :     0.810910  s :     0.810910
      pz      :     0.014610  p :     0.063934
      px      :     0.035354
      py      :     0.013970
 89 H s       :     0.811186  s :     0.811186
      pz      :     0.025453  p :     0.076615
      px      :     0.025175
      py      :     0.025987


                      *****************************
                      * 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      6.1441     6.0000    -0.1441     4.0131     3.6928     0.3203
  1 C      6.1374     6.0000    -0.1374     4.0285     3.7058     0.3226
  2 C      6.1667     6.0000    -0.1667     3.9935     3.6644     0.3291
  3 C      6.1784     6.0000    -0.1784     3.9836     3.6562     0.3275
  4 C      6.2280     6.0000    -0.2280     4.0019     3.6691     0.3328
  5 H      0.9121     1.0000     0.0879     0.9863     0.9337     0.0526
  6 H      0.9116     1.0000     0.0884     0.9906     0.9420     0.0486
  7 H      0.9091     1.0000     0.0909     0.9910     0.9409     0.0501
  8 H      0.9143     1.0000     0.0857     0.9844     0.9304     0.0541
  9 H      0.9581     1.0000     0.0419     0.9947     0.9353     0.0594
 10 H      0.9027     1.0000     0.0973     0.9811     0.9271     0.0540
 11 H      0.9119     1.0000     0.0881     0.9872     0.9352     0.0520
 12 H      0.9039     1.0000     0.0961     0.9817     0.9286     0.0531
 13 H      0.9025     1.0000     0.0975     0.9834     0.9299     0.0536
 14 H      0.9221     1.0000     0.0779     0.9963     0.9443     0.0520
 15 C      6.2035     6.0000    -0.2035     3.9782     3.6521     0.3261
 16 C      6.1266     6.0000    -0.1266     4.0153     3.6989     0.3164
 17 C      6.2151     6.0000    -0.2151     4.0053     3.6796     0.3257
 18 C      6.1351     6.0000    -0.1351     3.9751     3.6520     0.3232
 19 C      6.1991     6.0000    -0.1991     4.0361     3.7085     0.3276
 20 H      0.9037     1.0000     0.0963     0.9765     0.9226     0.0539
 21 H      0.9115     1.0000     0.0885     0.9815     0.9295     0.0520
 22 H      0.9143     1.0000     0.0857     0.9887     0.9368     0.0519
 23 H      0.9065     1.0000     0.0935     0.9849     0.9330     0.0519
 24 H      0.9116     1.0000     0.0884     0.9826     0.9312     0.0514
 25 H      0.9098     1.0000     0.0902     0.9836     0.9290     0.0546
 26 H      0.9069     1.0000     0.0931     0.9849     0.9318     0.0531
 27 H      0.9285     1.0000     0.0715     0.9910     0.9373     0.0537
 28 H      0.8999     1.0000     0.1001     0.9857     0.9370     0.0486
 29 H      0.9216     1.0000     0.0784     0.9802     0.9244     0.0558
 30 C      6.1655     6.0000    -0.1655     3.9959     3.6709     0.3251
 31 C      6.1216     6.0000    -0.1216     3.9572     3.6328     0.3244
 32 C      6.1998     6.0000    -0.1998     4.0271     3.7058     0.3213
 33 C      6.1413     6.0000    -0.1413     4.0001     3.6746     0.3255
 34 C      6.1974     6.0000    -0.1974     4.0421     3.7118     0.3303
 35 H      0.9187     1.0000     0.0813     0.9822     0.9300     0.0522
 36 H      0.9114     1.0000     0.0886     0.9835     0.9330     0.0505
 37 H      0.9914     1.0000     0.0086     1.0238     0.9629     0.0609
 38 H      0.9220     1.0000     0.0780     0.9916     0.9395     0.0520
 39 H      0.9205     1.0000     0.0795     0.9941     0.9452     0.0490
 40 H      0.9143     1.0000     0.0857     0.9876     0.9351     0.0524
 41 H      0.9147     1.0000     0.0853     0.9877     0.9358     0.0520
 42 H      0.8928     1.0000     0.1072     0.9842     0.9362     0.0481
 43 H      0.9002     1.0000     0.0998     0.9857     0.9361     0.0496
 44 H      0.9047     1.0000     0.0953     0.9862     0.9347     0.0516
 45 C      6.1614     6.0000    -0.1614     4.0260     3.7008     0.3253
 46 C      6.2005     6.0000    -0.2005     3.9780     3.6476     0.3305
 47 C      6.1517     6.0000    -0.1517     3.9782     3.6601     0.3181
 48 C      6.1991     6.0000    -0.1991     4.0019     3.6793     0.3226
 49 C      6.1651     6.0000    -0.1651     4.0026     3.6754     0.3272
 50 H      0.9057     1.0000     0.0943     0.9805     0.9275     0.0530
 51 H      0.9149     1.0000     0.0851     0.9901     0.9383     0.0518
 52 H      0.9048     1.0000     0.0952     0.9773     0.9227     0.0546
 53 H      0.9114     1.0000     0.0886     0.9778     0.9243     0.0534
 54 H      0.9133     1.0000     0.0867     0.9833     0.9315     0.0518
 55 H      0.9019     1.0000     0.0981     0.9827     0.9334     0.0493
 56 H      0.9121     1.0000     0.0879     0.9817     0.9269     0.0548
 57 H      0.9203     1.0000     0.0797     0.9810     0.9264     0.0545
 58 H      0.9173     1.0000     0.0827     0.9877     0.9310     0.0566
 59 H      0.9083     1.0000     0.0917     0.9817     0.9289     0.0528
 60 C      6.1935     6.0000    -0.1935     4.0138     3.6902     0.3236
 61 C      6.1533     6.0000    -0.1533     4.0108     3.6868     0.3240
 62 C      6.1544     6.0000    -0.1544     4.0138     3.6962     0.3176
 63 C      6.1944     6.0000    -0.1944     3.9967     3.6769     0.3198
 64 C      6.1314     6.0000    -0.1314     3.9573     3.6442     0.3131
 65 H      0.9110     1.0000     0.0890     0.9840     0.9320     0.0520
 66 H      0.9112     1.0000     0.0888     0.9846     0.9302     0.0543
 67 H      0.9070     1.0000     0.0930     0.9846     0.9324     0.0522
 68 H      0.9176     1.0000     0.0824     0.9887     0.9349     0.0538
 69 H      0.9188     1.0000     0.0812     0.9891     0.9374     0.0517
 70 H      0.9126     1.0000     0.0874     0.9854     0.9353     0.0501
 71 H      0.9146     1.0000     0.0854     0.9823     0.9320     0.0504
 72 H      0.9235     1.0000     0.0765     0.9803     0.9269     0.0533
 73 H      0.9138     1.0000     0.0862     0.9861     0.9344     0.0517
 74 H      0.9435     1.0000     0.0565     1.0019     0.9444     0.0575
 75 C      6.1937     6.0000    -0.1937     3.9926     3.6720     0.3206
 76 C      6.1876     6.0000    -0.1876     4.0207     3.6968     0.3239
 77 C      6.1391     6.0000    -0.1391     3.9714     3.6502     0.3212
 78 C      6.1997     6.0000    -0.1997     4.0134     3.6842     0.3291
 79 C      6.1368     6.0000    -0.1368     3.9701     3.6565     0.3136
 80 H      0.9284     1.0000     0.0716     0.9831     0.9294     0.0537
 81 H      0.9051     1.0000     0.0949     0.9824     0.9331     0.0492
 82 H      0.9190     1.0000     0.0810     0.9894     0.9354     0.0540
 83 H      0.9033     1.0000     0.0967     0.9824     0.9334     0.0490
 84 H      0.9047     1.0000     0.0953     0.9815     0.9290     0.0526
 85 H      0.9260     1.0000     0.0740     0.9915     0.9383     0.0532
 86 H      0.9164     1.0000     0.0836     0.9886     0.9361     0.0525
 87 H      0.9034     1.0000     0.0966     0.9847     0.9337     0.0511
 88 H      0.9053     1.0000     0.0947     0.9873     0.9357     0.0516
 89 H      0.9299     1.0000     0.0701     1.0002     0.9504     0.0498

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9215 B(  0-C ,  4-C ) :   0.8984 B(  0-C ,  5-H ) :   0.9509 
B(  0-C ,  6-H ) :   0.9570 B(  1-C ,  2-C ) :   0.9192 B(  1-C ,  7-H ) :   0.9569 
B(  1-C ,  8-H ) :   0.9449 B(  2-C ,  3-C ) :   0.8904 B(  2-C ,  9-H ) :   0.9518 
B(  2-C , 10-H ) :   0.9445 B(  3-C ,  4-C ) :   0.9039 B(  3-C , 11-H ) :   0.9573 
B(  3-C , 12-H ) :   0.9485 B(  4-C , 13-H ) :   0.9477 B(  4-C , 14-H ) :   0.9568 
B( 15-C , 16-C ) :   0.9049 B( 15-C , 19-C ) :   0.8985 B( 15-C , 20-H ) :   0.9440 
B( 15-C , 21-H ) :   0.9576 B( 16-C , 17-C ) :   0.9248 B( 16-C , 22-H ) :   0.9500 
B( 16-C , 23-H ) :   0.9429 B( 17-C , 18-C ) :   0.8856 B( 17-C , 24-H ) :   0.9631 
B( 17-C , 25-H ) :   0.9448 B( 18-C , 19-C ) :   0.9166 B( 18-C , 26-H ) :   0.9507 
B( 18-C , 27-H ) :   0.9493 B( 19-C , 28-H ) :   0.9524 B( 19-C , 29-H ) :   0.9499 
B( 30-C , 31-C ) :   0.8897 B( 30-C , 34-C ) :   0.9025 B( 30-C , 35-H ) :   0.9607 
B( 30-C , 36-H ) :   0.9564 B( 31-C , 32-C ) :   0.9159 B( 31-C , 37-H ) :   0.9526 
B( 31-C , 38-H ) :   0.9542 B( 32-C , 33-C ) :   0.8986 B( 32-C , 39-H ) :   0.9608 
B( 32-C , 40-H ) :   0.9493 B( 33-C , 34-C ) :   0.9163 B( 33-C , 41-H ) :   0.9567 
B( 33-C , 42-H ) :   0.9546 B( 34-C , 43-H ) :   0.9448 B( 34-C , 44-H ) :   0.9501 
B( 45-C , 46-C ) :   0.9069 B( 45-C , 49-C ) :   0.9106 B( 45-C , 50-H ) :   0.9468 
B( 45-C , 51-H ) :   0.9472 B( 46-C , 47-C ) :   0.8908 B( 46-C , 52-H ) :   0.9442 
B( 46-C , 53-H ) :   0.9441 B( 47-C , 48-C ) :   0.9037 B( 47-C , 54-H ) :   0.9618 
B( 47-C , 55-H ) :   0.9512 B( 48-C , 49-C ) :   0.9109 B( 48-C , 56-H ) :   0.9480 
B( 48-C , 57-H ) :   0.9507 B( 49-C , 58-H ) :   0.9403 B( 49-C , 59-H ) :   0.9516 
B( 60-C , 61-C ) :   0.9147 B( 60-C , 64-C ) :   0.8986 B( 60-C , 65-H ) :   0.9534 
B( 60-C , 66-H ) :   0.9470 B( 61-C , 62-C ) :   0.9188 B( 61-C , 67-H ) :   0.9435 
B( 61-C , 68-H ) :   0.9475 B( 62-C , 63-C ) :   0.9003 B( 62-C , 69-H ) :   0.9535 
B( 62-C , 70-H ) :   0.9513 B( 63-C , 64-C ) :   0.8971 B( 63-C , 71-H ) :   0.9588 
B( 63-C , 72-H ) :   0.9555 B( 64-C , 73-H ) :   0.9512 B( 64-C , 74-H ) :   0.9522 
B( 75-C , 76-C ) :   0.9050 B( 75-C , 79-C ) :   0.8983 B( 75-C , 80-H ) :   0.9615 
B( 75-C , 81-H ) :   0.9523 B( 76-C , 77-C ) :   0.9129 B( 76-C , 82-H ) :   0.9485 
B( 76-C , 83-H ) :   0.9517 B( 77-C , 78-C ) :   0.9007 B( 77-C , 84-H ) :   0.9411 
B( 77-C , 85-H ) :   0.9567 B( 78-C , 79-C ) :   0.8875 B( 78-C , 86-H ) :   0.9565 
B( 78-C , 87-H ) :   0.9543 B( 79-C , 88-H ) :   0.9468 B( 79-C , 89-H ) :   0.9652 



                *******************************************
                * 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 :   -0.198179
   1 C :   -0.192158
   2 C :   -0.212020
   3 C :   -0.221316
   4 C :   -0.272120
   5 H :    0.111618
   6 H :    0.112192
   7 H :    0.118713
   8 H :    0.106786
   9 H :    0.062239
  10 H :    0.119433
  11 H :    0.111950
  12 H :    0.118495
  13 H :    0.121895
  14 H :    0.107265
  15 C :   -0.246676
  16 C :   -0.177310
  17 C :   -0.257765
  18 C :   -0.192947
  19 C :   -0.245481
  20 H :    0.118529
  21 H :    0.113003
  22 H :    0.109138
  23 H :    0.114769
  24 H :    0.114218
  25 H :    0.115022
  26 H :    0.115705
  27 H :    0.099014
  28 H :    0.121204
  29 H :    0.107390
  30 C :   -0.218554
  31 C :   -0.179109
  32 C :   -0.249231
  33 C :   -0.194888
  34 C :   -0.232930
  35 H :    0.106737
  36 H :    0.114219
  37 H :    0.045116
  38 H :    0.105200
  39 H :    0.108566
  40 H :    0.110956
  41 H :    0.110446
  42 H :    0.126502
  43 H :    0.118435
  44 H :    0.113933
  45 C :   -0.209249
  46 C :   -0.259097
  47 C :   -0.206650
  48 C :   -0.239274
  49 C :   -0.214274
  50 H :    0.118145
  51 H :    0.111599
  52 H :    0.124425
  53 H :    0.109842
  54 H :    0.114372
  55 H :    0.121036
  56 H :    0.113037
  57 H :    0.104612
  58 H :    0.106320
  59 H :    0.115419
  60 C :   -0.241462
  61 C :   -0.198572
  62 C :   -0.211413
  63 C :   -0.245894
  64 C :   -0.184190
  65 H :    0.114581
  66 H :    0.112822
  67 H :    0.113215
  68 H :    0.105461
  69 H :    0.107720
  70 H :    0.112359
  71 H :    0.112483
  72 H :    0.105714
  73 H :    0.111145
  74 H :    0.086458
  75 C :   -0.242409
  76 C :   -0.234090
  77 C :   -0.190661
  78 C :   -0.249568
  79 C :   -0.198668
  80 H :    0.101493
  81 H :    0.119683
  82 H :    0.106877
  83 H :    0.119910
  84 H :    0.116896
  85 H :    0.100641
  86 H :    0.109959
  87 H :    0.121237
  88 H :    0.119500
  89 H :    0.100504
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240058
   1 C :   -0.268692
   2 C :   -0.269292
   3 C :   -0.258545
   4 C :   -0.256078
   5 H :    0.132614
   6 H :    0.116493
   7 H :    0.128275
   8 H :    0.141632
   9 H :    0.127652
  10 H :    0.136910
  11 H :    0.127543
  12 H :    0.132094
  13 H :    0.130785
  14 H :    0.117808
  15 C :   -0.270364
  16 C :   -0.260957
  17 C :   -0.282597
  18 C :   -0.255840
  19 C :   -0.255077
  20 H :    0.132336
  21 H :    0.133111
  22 H :    0.139505
  23 H :    0.135428
  24 H :    0.130869
  25 H :    0.135248
  26 H :    0.134967
  27 H :    0.123001
  28 H :    0.122568
  29 H :    0.135197
  30 C :   -0.269020
  31 C :   -0.280462
  32 C :   -0.252936
  33 C :   -0.227008
  34 C :   -0.228149
  35 H :    0.131453
  36 H :    0.121225
  37 H :    0.143221
  38 H :    0.131633
  39 H :    0.111269
  40 H :    0.134073
  41 H :    0.127647
  42 H :    0.114870
  43 H :    0.117022
  44 H :    0.133581
  45 C :   -0.263466
  46 C :   -0.278395
  47 C :   -0.265486
  48 C :   -0.291193
  49 C :   -0.267584
  50 H :    0.144316
  51 H :    0.131702
  52 H :    0.130559
  53 H :    0.134189
  54 H :    0.132780
  55 H :    0.125721
  56 H :    0.140296
  57 H :    0.139602
  58 H :    0.141208
  59 H :    0.138485
  60 C :   -0.265138
  61 C :   -0.252585
  62 C :   -0.256992
  63 C :   -0.277887
  64 C :   -0.280891
  65 H :    0.129615
  66 H :    0.138048
  67 H :    0.135081
  68 H :    0.140532
  69 H :    0.132664
  70 H :    0.125674
  71 H :    0.129292
  72 H :    0.134524
  73 H :    0.134634
  74 H :    0.137055
  75 C :   -0.264694
  76 C :   -0.250587
  77 C :   -0.265378
  78 C :   -0.247495
  79 C :   -0.262295
  80 H :    0.134004
  81 H :    0.118834
  82 H :    0.137096
  83 H :    0.120038
  84 H :    0.136179
  85 H :    0.136180
  86 H :    0.128066
  87 H :    0.123739
  88 H :    0.135108
  89 H :    0.119889

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.789238  s :     2.789238
      pz      :     1.015218  p :     3.024031
      px      :     0.982003
      py      :     1.026810
      dz2     :     0.080976  d :     0.385646
      dxz     :     0.072590
      dyz     :     0.055545
      dx2y2   :     0.094759
      dxy     :     0.081776
      f0      :     0.005044  f :     0.041142
      f+1     :     0.005978
      f-1     :     0.003037
      f+2     :     0.006636
      f-2     :     0.006809
      f+3     :     0.007031
      f-3     :     0.006605
  1 C s       :     2.783266  s :     2.783266
      pz      :     1.008478  p :     3.025552
      px      :     1.001270
      py      :     1.015805
      dz2     :     0.067583  d :     0.414313
      dxz     :     0.099721
      dyz     :     0.093544
      dx2y2   :     0.053120
      dxy     :     0.100346
      f0      :     0.007240  f :     0.045561
      f+1     :     0.006635
      f-1     :     0.005462
      f+2     :     0.007171
      f-2     :     0.006950
      f+3     :     0.005896
      f-3     :     0.006206
  2 C s       :     2.790540  s :     2.790540
      pz      :     1.009731  p :     3.026108
      px      :     0.992329
      py      :     1.024047
      dz2     :     0.099374  d :     0.408688
      dxz     :     0.076757
      dyz     :     0.066964
      dx2y2   :     0.080154
      dxy     :     0.085439
      f0      :     0.005173  f :     0.043956
      f+1     :     0.006624
      f-1     :     0.006709
      f+2     :     0.008390
      f-2     :     0.004875
      f+3     :     0.006975
      f-3     :     0.005210
  3 C s       :     2.788846  s :     2.788846
      pz      :     1.012708  p :     3.032656
      px      :     0.995109
      py      :     1.024839
      dz2     :     0.080485  d :     0.394823
      dxz     :     0.102723
      dyz     :     0.060707
      dx2y2   :     0.077899
      dxy     :     0.073008
      f0      :     0.006093  f :     0.042220
      f+1     :     0.007723
      f-1     :     0.005411
      f+2     :     0.005475
      f-2     :     0.006698
      f+3     :     0.005433
      f-3     :     0.005387
  4 C s       :     2.793501  s :     2.793501
      pz      :     1.019806  p :     3.040108
      px      :     0.991457
      py      :     1.028844
      dz2     :     0.092767  d :     0.381914
      dxz     :     0.055767
      dyz     :     0.084067
      dx2y2   :     0.060055
      dxy     :     0.089258
      f0      :     0.005336  f :     0.040555
      f+1     :     0.007029
      f-1     :     0.006287
      f+2     :     0.005512
      f-2     :     0.005105
      f+3     :     0.005057
      f-3     :     0.006228
  5 H s       :     0.804591  s :     0.804591
      pz      :     0.034248  p :     0.062794
      px      :     0.015121
      py      :     0.013425
  6 H s       :     0.806334  s :     0.806334
      pz      :     0.022358  p :     0.077173
      px      :     0.018707
      py      :     0.036107
  7 H s       :     0.802673  s :     0.802673
      pz      :     0.020258  p :     0.069051
      px      :     0.025139
      py      :     0.023654
  8 H s       :     0.800381  s :     0.800381
      pz      :     0.021374  p :     0.057987
      px      :     0.016478
      py      :     0.020134
  9 H s       :     0.807266  s :     0.807266
      pz      :     0.032824  p :     0.065082
      px      :     0.013851
      py      :     0.018408
 10 H s       :     0.803227  s :     0.803227
      pz      :     0.013357  p :     0.059863
      px      :     0.016583
      py      :     0.029924
 11 H s       :     0.803036  s :     0.803036
      pz      :     0.028218  p :     0.069421
      px      :     0.022422
      py      :     0.018782
 12 H s       :     0.803815  s :     0.803815
      pz      :     0.014765  p :     0.064091
      px      :     0.016228
      py      :     0.033098
 13 H s       :     0.805548  s :     0.805548
      pz      :     0.013634  p :     0.063667
      px      :     0.028696
      py      :     0.021337
 14 H s       :     0.809273  s :     0.809273
      pz      :     0.032191  p :     0.072919
      px      :     0.017595
      py      :     0.023133
 15 C s       :     2.779975  s :     2.779975
      pz      :     1.032165  p :     3.026441
      px      :     0.996378
      py      :     0.997898
      dz2     :     0.046574  d :     0.418150
      dxz     :     0.102418
      dyz     :     0.061561
      dx2y2   :     0.110223
      dxy     :     0.097374
      f0      :     0.004815  f :     0.045798
      f+1     :     0.005636
      f-1     :     0.004119
      f+2     :     0.006485
      f-2     :     0.005387
      f+3     :     0.007695
      f-3     :     0.011661
 16 C s       :     2.780062  s :     2.780062
      pz      :     1.020164  p :     3.024363
      px      :     1.002162
      py      :     1.002037
      dz2     :     0.059832  d :     0.409781
      dxz     :     0.069021
      dyz     :     0.092069
      dx2y2   :     0.088389
      dxy     :     0.100470
      f0      :     0.004967  f :     0.046752
      f+1     :     0.005055
      f-1     :     0.004667
      f+2     :     0.004548
      f-2     :     0.007365
      f+3     :     0.009151
      f-3     :     0.010999
 17 C s       :     2.775169  s :     2.775169
      pz      :     1.045718  p :     3.026768
      px      :     0.991534
      py      :     0.989516
      dz2     :     0.087045  d :     0.435005
      dxz     :     0.061611
      dyz     :     0.058450
      dx2y2   :     0.100413
      dxy     :     0.127486
      f0      :     0.006783  f :     0.045655
      f+1     :     0.004283
      f-1     :     0.003719
      f+2     :     0.006299
      f-2     :     0.005396
      f+3     :     0.010219
      f-3     :     0.008956
 18 C s       :     2.790696  s :     2.790696
      pz      :     1.038257  p :     3.023945
      px      :     0.988343
      py      :     0.997345
      dz2     :     0.058109  d :     0.397853
      dxz     :     0.087932
      dyz     :     0.065722
      dx2y2   :     0.094380
      dxy     :     0.091710
      f0      :     0.004833  f :     0.043346
      f+1     :     0.004588
      f-1     :     0.004228
      f+2     :     0.006417
      f-2     :     0.004948
      f+3     :     0.010667
      f-3     :     0.007664
 19 C s       :     2.786160  s :     2.786160
      pz      :     1.035318  p :     3.029299
      px      :     0.993572
      py      :     1.000409
      dz2     :     0.047878  d :     0.396117
      dxz     :     0.057298
      dyz     :     0.099687
      dx2y2   :     0.094603
      dxy     :     0.096651
      f0      :     0.004335  f :     0.043501
      f+1     :     0.004025
      f-1     :     0.005334
      f+2     :     0.005242
      f-2     :     0.005854
      f+3     :     0.009131
      f-3     :     0.009580
 20 H s       :     0.804604  s :     0.804604
      pz      :     0.026277  p :     0.063060
      px      :     0.023733
      py      :     0.013050
 21 H s       :     0.799639  s :     0.799639
      pz      :     0.030794  p :     0.067250
      px      :     0.021378
      py      :     0.015079
 22 H s       :     0.795479  s :     0.795479
      pz      :     0.025910  p :     0.065016
      px      :     0.017495
      py      :     0.021611
 23 H s       :     0.803027  s :     0.803027
      pz      :     0.032062  p :     0.061545
      px      :     0.012742
      py      :     0.016742
 24 H s       :     0.795906  s :     0.795906
      pz      :     0.037127  p :     0.073225
      px      :     0.018174
      py      :     0.017924
 25 H s       :     0.803810  s :     0.803810
      pz      :     0.017143  p :     0.060942
      px      :     0.024299
      py      :     0.019499
 26 H s       :     0.804770  s :     0.804770
      pz      :     0.022313  p :     0.060263
      px      :     0.021537
      py      :     0.016413
 27 H s       :     0.807524  s :     0.807524
      pz      :     0.034482  p :     0.069475
      px      :     0.018759
      py      :     0.016234
 28 H s       :     0.805638  s :     0.805638
      pz      :     0.033475  p :     0.071793
      px      :     0.015976
      py      :     0.022343
 29 H s       :     0.804442  s :     0.804442
      pz      :     0.025718  p :     0.060360
      px      :     0.013955
      py      :     0.020687
 30 C s       :     2.773077  s :     2.773077
      pz      :     1.033357  p :     3.028395
      px      :     0.996667
      py      :     0.998371
      dz2     :     0.065381  d :     0.421922
      dxz     :     0.070174
      dyz     :     0.075666
      dx2y2   :     0.115692
      dxy     :     0.095009
      f0      :     0.006076  f :     0.045627
      f+1     :     0.004562
      f-1     :     0.003604
      f+2     :     0.006869
      f-2     :     0.005194
      f+3     :     0.010545
      f-3     :     0.008776
 31 C s       :     2.772513  s :     2.772513
      pz      :     1.021815  p :     3.022875
      px      :     1.004668
      py      :     0.996393
      dz2     :     0.051416  d :     0.437064
      dxz     :     0.103924
      dyz     :     0.075577
      dx2y2   :     0.098789
      dxy     :     0.107357
      f0      :     0.004387  f :     0.048009
      f+1     :     0.004836
      f-1     :     0.005178
      f+2     :     0.006037
      f-2     :     0.007167
      f+3     :     0.012597
      f-3     :     0.007808
 32 C s       :     2.769427  s :     2.769427
      pz      :     1.033721  p :     3.036708
      px      :     0.994331
      py      :     1.008655
      dz2     :     0.089746  d :     0.402669
      dxz     :     0.059173
      dyz     :     0.061612
      dx2y2   :     0.087015
      dxy     :     0.105124
      f0      :     0.005803  f :     0.044133
      f+1     :     0.003958
      f-1     :     0.003481
      f+2     :     0.007564
      f-2     :     0.006163
      f+3     :     0.009233
      f-3     :     0.007931
 33 C s       :     2.793764  s :     2.793764
      pz      :     1.048150  p :     3.027123
      px      :     0.986963
      py      :     0.992009
      dz2     :     0.073265  d :     0.368138
      dxz     :     0.053170
      dyz     :     0.053780
      dx2y2   :     0.080739
      dxy     :     0.107184
      f0      :     0.005368  f :     0.037983
      f+1     :     0.004541
      f-1     :     0.003432
      f+2     :     0.004011
      f-2     :     0.005258
      f+3     :     0.007456
      f-3     :     0.007917
 34 C s       :     2.807736  s :     2.807736
      pz      :     1.041134  p :     3.034761
      px      :     1.012136
      py      :     0.981492
      dz2     :     0.052836  d :     0.347165
      dxz     :     0.086544
      dyz     :     0.052772
      dx2y2   :     0.070181
      dxy     :     0.084832
      f0      :     0.004280  f :     0.038487
      f+1     :     0.005085
      f-1     :     0.004190
      f+2     :     0.003214
      f-2     :     0.005890
      f+3     :     0.007416
      f-3     :     0.008412
 35 H s       :     0.802139  s :     0.802139
      pz      :     0.033799  p :     0.066408
      px      :     0.015005
      py      :     0.017604
 36 H s       :     0.804504  s :     0.804504
      pz      :     0.023774  p :     0.074271
      px      :     0.018003
      py      :     0.032493
 37 H s       :     0.793415  s :     0.793415
      pz      :     0.030612  p :     0.063365
      px      :     0.018959
      py      :     0.013793
 38 H s       :     0.800436  s :     0.800436
      pz      :     0.027125  p :     0.067931
      px      :     0.022256
      py      :     0.018550
 39 H s       :     0.807654  s :     0.807654
      pz      :     0.024566  p :     0.081077
      px      :     0.029818
      py      :     0.026692
 40 H s       :     0.801057  s :     0.801057
      pz      :     0.035519  p :     0.064870
      px      :     0.014651
      py      :     0.014699
 41 H s       :     0.801899  s :     0.801899
      pz      :     0.036545  p :     0.070453
      px      :     0.015992
      py      :     0.017917
 42 H s       :     0.811202  s :     0.811202
      pz      :     0.021640  p :     0.073929
      px      :     0.022506
      py      :     0.029783
 43 H s       :     0.811305  s :     0.811305
      pz      :     0.034616  p :     0.071673
      px      :     0.019439
      py      :     0.017618
 44 H s       :     0.798921  s :     0.798921
      pz      :     0.030079  p :     0.067498
      px      :     0.021824
      py      :     0.015595
 45 C s       :     2.783101  s :     2.783101
      pz      :     1.022225  p :     3.027128
      px      :     1.003233
      py      :     1.001670
      dz2     :     0.063169  d :     0.407468
      dxz     :     0.069104
      dyz     :     0.080391
      dx2y2   :     0.094564
      dxy     :     0.100240
      f0      :     0.004840  f :     0.045769
      f+1     :     0.006487
      f-1     :     0.004013
      f+2     :     0.005480
      f-2     :     0.006580
      f+3     :     0.010583
      f-3     :     0.007786
 46 C s       :     2.783421  s :     2.783421
      pz      :     1.031588  p :     3.031825
      px      :     1.007146
      py      :     0.993090
      dz2     :     0.054155  d :     0.417027
      dxz     :     0.097911
      dyz     :     0.072887
      dx2y2   :     0.102431
      dxy     :     0.089643
      f0      :     0.003783  f :     0.046122
      f+1     :     0.005681
      f-1     :     0.005191
      f+2     :     0.007207
      f-2     :     0.005839
      f+3     :     0.011140
      f-3     :     0.007281
 47 C s       :     2.767029  s :     2.767029
      pz      :     1.036247  p :     3.031645
      px      :     1.013342
      py      :     0.982056
      dz2     :     0.072688  d :     0.419429
      dxz     :     0.062929
      dyz     :     0.073526
      dx2y2   :     0.095250
      dxy     :     0.115036
      f0      :     0.006428  f :     0.047382
      f+1     :     0.004299
      f-1     :     0.004805
      f+2     :     0.006390
      f-2     :     0.006524
      f+3     :     0.008851
      f-3     :     0.010086
 48 C s       :     2.775139  s :     2.775139
      pz      :     1.006410  p :     3.012076
      px      :     1.005811
      py      :     0.999855
      dz2     :     0.055359  d :     0.451923
      dxz     :     0.080786
      dyz     :     0.106846
      dx2y2   :     0.101382
      dxy     :     0.107552
      f0      :     0.004595  f :     0.052054
      f+1     :     0.007395
      f-1     :     0.005850
      f+2     :     0.005739
      f-2     :     0.006769
      f+3     :     0.008649
      f-3     :     0.013056
 49 C s       :     2.788605  s :     2.788605
      pz      :     1.024306  p :     3.018464
      px      :     0.988914
      py      :     1.005244
      dz2     :     0.053794  d :     0.414245
      dxz     :     0.091347
      dyz     :     0.063555
      dx2y2   :     0.106008
      dxy     :     0.099541
      f0      :     0.005932  f :     0.046270
      f+1     :     0.003869
      f-1     :     0.004261
      f+2     :     0.006421
      f-2     :     0.005989
      f+3     :     0.008292
      f-3     :     0.011507
 50 H s       :     0.795355  s :     0.795355
      pz      :     0.031470  p :     0.060330
      px      :     0.013484
      py      :     0.015376
 51 H s       :     0.800707  s :     0.800707
      pz      :     0.023938  p :     0.067591
      px      :     0.016230
      py      :     0.027422
 52 H s       :     0.804868  s :     0.804868
      pz      :     0.031502  p :     0.064573
      px      :     0.016965
      py      :     0.016107
 53 H s       :     0.803352  s :     0.803352
      pz      :     0.023684  p :     0.062459
      px      :     0.024569
      py      :     0.014206
 54 H s       :     0.797031  s :     0.797031
      pz      :     0.035183  p :     0.070189
      px      :     0.017182
      py      :     0.017825
 55 H s       :     0.804096  s :     0.804096
      pz      :     0.022050  p :     0.070183
      px      :     0.023941
      py      :     0.024193
 56 H s       :     0.802463  s :     0.802463
      pz      :     0.021960  p :     0.057241
      px      :     0.017175
      py      :     0.018105
 57 H s       :     0.801581  s :     0.801581
      pz      :     0.028297  p :     0.058817
      px      :     0.012879
      py      :     0.017641
 58 H s       :     0.802422  s :     0.802422
      pz      :     0.020267  p :     0.056370
      px      :     0.025077
      py      :     0.011026
 59 H s       :     0.797891  s :     0.797891
      pz      :     0.032450  p :     0.063623
      px      :     0.016757
      py      :     0.014416
 60 C s       :     2.784397  s :     2.784397
      pz      :     1.005823  p :     3.023183
      px      :     1.028086
      py      :     0.989274
      dz2     :     0.081355  d :     0.412291
      dxz     :     0.086153
      dyz     :     0.106247
      dx2y2   :     0.064285
      dxy     :     0.074250
      f0      :     0.009312  f :     0.045267
      f+1     :     0.005435
      f-1     :     0.008230
      f+2     :     0.005252
      f-2     :     0.006941
      f+3     :     0.005317
      f-3     :     0.004781
 61 C s       :     2.799398  s :     2.799398
      pz      :     1.005722  p :     3.017019
      px      :     1.018727
      py      :     0.992570
      dz2     :     0.081008  d :     0.392155
      dxz     :     0.074601
      dyz     :     0.081565
      dx2y2   :     0.075925
      dxy     :     0.079056
      f0      :     0.007398  f :     0.044013
      f+1     :     0.005555
      f-1     :     0.007295
      f+2     :     0.008232
      f-2     :     0.004028
      f+3     :     0.005457
      f-3     :     0.006048
 62 C s       :     2.778214  s :     2.778214
      pz      :     0.998019  p :     3.026959
      px      :     1.029785
      py      :     0.999155
      dz2     :     0.097576  d :     0.405848
      dxz     :     0.069433
      dyz     :     0.098944
      dx2y2   :     0.063929
      dxy     :     0.075965
      f0      :     0.008760  f :     0.045972
      f+1     :     0.005917
      f-1     :     0.007925
      f+2     :     0.006705
      f-2     :     0.008087
      f+3     :     0.004542
      f-3     :     0.004036
 63 C s       :     2.763036  s :     2.763036
      pz      :     0.997236  p :     3.025032
      px      :     1.022765
      py      :     1.005031
      dz2     :     0.069886  d :     0.440117
      dxz     :     0.103557
      dyz     :     0.103184
      dx2y2   :     0.091035
      dxy     :     0.072457
      f0      :     0.006187  f :     0.049701
      f+1     :     0.003767
      f-1     :     0.012138
      f+2     :     0.006934
      f-2     :     0.006618
      f+3     :     0.007635
      f-3     :     0.006422
 64 C s       :     2.764443  s :     2.764443
      pz      :     1.004812  p :     3.026179
      px      :     1.019576
      py      :     1.001791
      dz2     :     0.102765  d :     0.439424
      dxz     :     0.085157
      dyz     :     0.102333
      dx2y2   :     0.045426
      dxy     :     0.103743
      f0      :     0.007328  f :     0.050846
      f+1     :     0.006634
      f-1     :     0.012174
      f+2     :     0.007934
      f-2     :     0.006831
      f+3     :     0.003925
      f-3     :     0.006019
 65 H s       :     0.802926  s :     0.802926
      pz      :     0.021638  p :     0.067459
      px      :     0.025701
      py      :     0.020120
 66 H s       :     0.803042  s :     0.803042
      pz      :     0.014949  p :     0.058910
      px      :     0.029651
      py      :     0.014310
 67 H s       :     0.802535  s :     0.802535
      pz      :     0.013462  p :     0.062384
      px      :     0.031880
      py      :     0.017043
 68 H s       :     0.798879  s :     0.798879
      pz      :     0.023854  p :     0.060589
      px      :     0.023260
      py      :     0.013475
 69 H s       :     0.801927  s :     0.801927
      pz      :     0.017427  p :     0.065409
      px      :     0.021251
      py      :     0.026731
 70 H s       :     0.805158  s :     0.805158
      pz      :     0.016507  p :     0.069168
      px      :     0.035065
      py      :     0.017595
 71 H s       :     0.800189  s :     0.800189
      pz      :     0.027011  p :     0.070519
      px      :     0.026614
      py      :     0.016894
 72 H s       :     0.801759  s :     0.801759
      pz      :     0.019722  p :     0.063717
      px      :     0.029864
      py      :     0.014131
 73 H s       :     0.800275  s :     0.800275
      pz      :     0.018342  p :     0.065091
      px      :     0.028805
      py      :     0.017945
 74 H s       :     0.800365  s :     0.800365
      pz      :     0.013649  p :     0.062580
      px      :     0.025840
      py      :     0.023092
 75 C s       :     2.772673  s :     2.772673
      pz      :     1.008806  p :     3.026850
      px      :     1.025332
      py      :     0.992711
      dz2     :     0.099385  d :     0.418695
      dxz     :     0.097273
      dyz     :     0.086660
      dx2y2   :     0.050157
      dxy     :     0.085220
      f0      :     0.008855  f :     0.046477
      f+1     :     0.006180
      f-1     :     0.010481
      f+2     :     0.006387
      f-2     :     0.004598
      f+3     :     0.005571
      f-3     :     0.004405
 76 C s       :     2.791432  s :     2.791432
      pz      :     1.006113  p :     3.027744
      px      :     1.024321
      py      :     0.997309
      dz2     :     0.089179  d :     0.388442
      dxz     :     0.056381
      dyz     :     0.077666
      dx2y2   :     0.086524
      dxy     :     0.078692
      f0      :     0.004168  f :     0.042969
      f+1     :     0.005948
      f-1     :     0.007559
      f+2     :     0.005584
      f-2     :     0.007847
      f+3     :     0.005437
      f-3     :     0.006426
 77 C s       :     2.792635  s :     2.792635
      pz      :     0.998614  p :     3.025679
      px      :     1.021373
      py      :     1.005692
      dz2     :     0.097096  d :     0.402280
      dxz     :     0.072258
      dyz     :     0.097687
      dx2y2   :     0.064385
      dxy     :     0.070854
      f0      :     0.009278  f :     0.044784
      f+1     :     0.004866
      f-1     :     0.007771
      f+2     :     0.006643
      f-2     :     0.006720
      f+3     :     0.005569
      f-3     :     0.003937
 78 C s       :     2.794669  s :     2.794669
      pz      :     1.006947  p :     3.028503
      px      :     1.038357
      py      :     0.983199
      dz2     :     0.079893  d :     0.382788
      dxz     :     0.077826
      dyz     :     0.079948
      dx2y2   :     0.055711
      dxy     :     0.089410
      f0      :     0.006806  f :     0.041535
      f+1     :     0.005359
      f-1     :     0.007193
      f+2     :     0.006629
      f-2     :     0.005163
      f+3     :     0.003934
      f-3     :     0.006451
 79 C s       :     2.768509  s :     2.768509
      pz      :     1.023488  p :     3.040513
      px      :     1.027566
      py      :     0.989459
      dz2     :     0.086351  d :     0.407118
      dxz     :     0.073780
      dyz     :     0.103645
      dx2y2   :     0.079447
      dxy     :     0.063896
      f0      :     0.008590  f :     0.046154
      f+1     :     0.006928
      f-1     :     0.007515
      f+2     :     0.004601
      f-2     :     0.008278
      f+3     :     0.006243
      f-3     :     0.003999
 80 H s       :     0.799230  s :     0.799230
      pz      :     0.015109  p :     0.066765
      px      :     0.023677
      py      :     0.027980
 81 H s       :     0.808051  s :     0.808051
      pz      :     0.024138  p :     0.073115
      px      :     0.028579
      py      :     0.020397
 82 H s       :     0.801063  s :     0.801063
      pz      :     0.030445  p :     0.061841
      px      :     0.017924
      py      :     0.013472
 83 H s       :     0.808743  s :     0.808743
      pz      :     0.016787  p :     0.071219
      px      :     0.036709
      py      :     0.017724
 84 H s       :     0.802712  s :     0.802712
      pz      :     0.015922  p :     0.061110
      px      :     0.019127
      py      :     0.026061
 85 H s       :     0.797447  s :     0.797447
      pz      :     0.017235  p :     0.066373
      px      :     0.033627
      py      :     0.015511
 86 H s       :     0.805221  s :     0.805221
      pz      :     0.015592  p :     0.066713
      px      :     0.028242
      py      :     0.022878
 87 H s       :     0.806857  s :     0.806857
      pz      :     0.027391  p :     0.069404
      px      :     0.025095
      py      :     0.016917
 88 H s       :     0.799658  s :     0.799658
      pz      :     0.015226  p :     0.065234
      px      :     0.035394
      py      :     0.014615
 89 H s       :     0.802075  s :     0.802075
      pz      :     0.025991  p :     0.078035
      px      :     0.025649
      py      :     0.026395


                      *****************************
                      * 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      6.1982     6.0000    -0.1982     3.9992     3.6828     0.3164
  1 C      6.1922     6.0000    -0.1922     4.0147     3.6964     0.3183
  2 C      6.2120     6.0000    -0.2120     3.9840     3.6597     0.3243
  3 C      6.2213     6.0000    -0.2213     3.9835     3.6606     0.3228
  4 C      6.2721     6.0000    -0.2721     3.9938     3.6656     0.3281
  5 H      0.8884     1.0000     0.1116     0.9779     0.9264     0.0516
  6 H      0.8878     1.0000     0.1122     0.9831     0.9355     0.0476
  7 H      0.8813     1.0000     0.1187     0.9829     0.9341     0.0488
  8 H      0.8932     1.0000     0.1068     0.9764     0.9232     0.0532
  9 H      0.9378     1.0000     0.0622     0.9985     0.9405     0.0581
 10 H      0.8806     1.0000     0.1194     0.9724     0.9194     0.0529
 11 H      0.8881     1.0000     0.1119     0.9780     0.9271     0.0508
 12 H      0.8815     1.0000     0.1185     0.9739     0.9220     0.0520
 13 H      0.8781     1.0000     0.1219     0.9747     0.9223     0.0524
 14 H      0.8927     1.0000     0.1073     0.9836     0.9328     0.0508
 15 C      6.2467     6.0000    -0.2467     3.9733     3.6516     0.3217
 16 C      6.1773     6.0000    -0.1773     4.0069     3.6946     0.3123
 17 C      6.2578     6.0000    -0.2578     3.9877     3.6665     0.3213
 18 C      6.1929     6.0000    -0.1929     3.9743     3.6553     0.3191
 19 C      6.2455     6.0000    -0.2455     4.0209     3.6977     0.3232
 20 H      0.8815     1.0000     0.1185     0.9720     0.9193     0.0527
 21 H      0.8870     1.0000     0.1130     0.9729     0.9220     0.0509
 22 H      0.8909     1.0000     0.1091     0.9795     0.9286     0.0509
 23 H      0.8852     1.0000     0.1148     0.9778     0.9268     0.0510
 24 H      0.8858     1.0000     0.1142     0.9713     0.9210     0.0504
 25 H      0.8850     1.0000     0.1150     0.9742     0.9207     0.0535
 26 H      0.8843     1.0000     0.1157     0.9762     0.9241     0.0521
 27 H      0.9010     1.0000     0.0990     0.9840     0.9315     0.0525
 28 H      0.8788     1.0000     0.1212     0.9777     0.9301     0.0477
 29 H      0.8926     1.0000     0.1074     0.9747     0.9203     0.0544
 30 C      6.2186     6.0000    -0.2186     3.9768     3.6558     0.3210
 31 C      6.1791     6.0000    -0.1791     3.9398     3.6201     0.3198
 32 C      6.2492     6.0000    -0.2492     4.0110     3.6941     0.3169
 33 C      6.1949     6.0000    -0.1949     3.9935     3.6716     0.3219
 34 C      6.2329     6.0000    -0.2329     4.0242     3.6980     0.3262
 35 H      0.8933     1.0000     0.1067     0.9732     0.9221     0.0511
 36 H      0.8858     1.0000     0.1142     0.9777     0.9284     0.0493
 37 H      0.9549     1.0000     0.0451     1.0252     0.9660     0.0593
 38 H      0.8948     1.0000     0.1052     0.9791     0.9284     0.0507
 39 H      0.8914     1.0000     0.1086     0.9865     0.9388     0.0477
 40 H      0.8890     1.0000     0.1110     0.9789     0.9275     0.0514
 41 H      0.8896     1.0000     0.1104     0.9813     0.9305     0.0508
 42 H      0.8735     1.0000     0.1265     0.9756     0.9284     0.0471
 43 H      0.8816     1.0000     0.1184     0.9828     0.9341     0.0487
 44 H      0.8861     1.0000     0.1139     0.9788     0.9281     0.0507
 45 C      6.2092     6.0000    -0.2092     4.0079     3.6872     0.3207
 46 C      6.2591     6.0000    -0.2591     3.9745     3.6486     0.3258
 47 C      6.2066     6.0000    -0.2066     3.9512     3.6370     0.3142
 48 C      6.2393     6.0000    -0.2393     3.9770     3.6591     0.3179
 49 C      6.2143     6.0000    -0.2143     3.9822     3.6594     0.3228
 50 H      0.8819     1.0000     0.1181     0.9731     0.9213     0.0518
 51 H      0.8884     1.0000     0.1116     0.9843     0.9338     0.0505
 52 H      0.8756     1.0000     0.1244     0.9722     0.9192     0.0531
 53 H      0.8902     1.0000     0.1098     0.9719     0.9196     0.0523
 54 H      0.8856     1.0000     0.1144     0.9750     0.9244     0.0505
 55 H      0.8790     1.0000     0.1210     0.9770     0.9288     0.0482
 56 H      0.8870     1.0000     0.1130     0.9753     0.9217     0.0536
 57 H      0.8954     1.0000     0.1046     0.9732     0.9197     0.0535
 58 H      0.8937     1.0000     0.1063     0.9846     0.9292     0.0554
 59 H      0.8846     1.0000     0.1154     0.9736     0.9218     0.0518
 60 C      6.2415     6.0000    -0.2415     3.9996     3.6803     0.3193
 61 C      6.1986     6.0000    -0.1986     3.9956     3.6758     0.3198
 62 C      6.2114     6.0000    -0.2114     3.9984     3.6846     0.3138
 63 C      6.2459     6.0000    -0.2459     3.9783     3.6628     0.3155
 64 C      6.1842     6.0000    -0.1842     3.9409     3.6320     0.3089
 65 H      0.8854     1.0000     0.1146     0.9766     0.9258     0.0508
 66 H      0.8872     1.0000     0.1128     0.9758     0.9225     0.0533
 67 H      0.8868     1.0000     0.1132     0.9784     0.9272     0.0513
 68 H      0.8945     1.0000     0.1055     0.9812     0.9284     0.0529
 69 H      0.8923     1.0000     0.1077     0.9799     0.9293     0.0507
 70 H      0.8876     1.0000     0.1124     0.9785     0.9294     0.0491
 71 H      0.8875     1.0000     0.1125     0.9733     0.9241     0.0492
 72 H      0.8943     1.0000     0.1057     0.9724     0.9204     0.0520
 73 H      0.8889     1.0000     0.1111     0.9773     0.9266     0.0507
 74 H      0.9135     1.0000     0.0865     0.9944     0.9383     0.0560
 75 C      6.2424     6.0000    -0.2424     3.9699     3.6534     0.3165
 76 C      6.2341     6.0000    -0.2341     3.9957     3.6758     0.3199
 77 C      6.1907     6.0000    -0.1907     3.9606     3.6435     0.3171
 78 C      6.2496     6.0000    -0.2496     3.9990     3.6738     0.3252
 79 C      6.1987     6.0000    -0.1987     3.9683     3.6587     0.3096
 80 H      0.8985     1.0000     0.1015     0.9738     0.9213     0.0524
 81 H      0.8803     1.0000     0.1197     0.9752     0.9270     0.0482
 82 H      0.8931     1.0000     0.1069     0.9802     0.9272     0.0530
 83 H      0.8801     1.0000     0.1199     0.9764     0.9284     0.0480
 84 H      0.8831     1.0000     0.1169     0.9759     0.9243     0.0516
 85 H      0.8994     1.0000     0.1006     0.9828     0.9307     0.0521
 86 H      0.8900     1.0000     0.1100     0.9785     0.9270     0.0515
 87 H      0.8788     1.0000     0.1212     0.9767     0.9267     0.0500
 88 H      0.8805     1.0000     0.1195     0.9799     0.9294     0.0505
 89 H      0.8995     1.0000     0.1005     0.9885     0.9400     0.0485

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9311 B(  0-C ,  4-C ) :   0.9040 B(  0-C ,  5-H ) :   0.9361 
B(  0-C ,  6-H ) :   0.9472 B(  1-C ,  2-C ) :   0.9312 B(  1-C ,  7-H ) :   0.9429 
B(  1-C ,  8-H ) :   0.9266 B(  2-C ,  3-C ) :   0.9065 B(  2-C ,  9-H ) :   0.9355 
B(  2-C , 10-H ) :   0.9261 B(  3-C ,  4-C ) :   0.9194 B(  3-C , 11-H ) :   0.9429 
B(  3-C , 12-H ) :   0.9333 B(  4-C , 13-H ) :   0.9324 B(  4-C , 14-H ) :   0.9417 
B( 15-C , 16-C ) :   0.9166 B( 15-C , 19-C ) :   0.9099 B( 15-C , 20-H ) :   0.9308 
B( 15-C , 21-H ) :   0.9450 B( 16-C , 17-C ) :   0.9368 B( 16-C , 22-H ) :   0.9343 
B( 16-C , 23-H ) :   0.9305 B( 17-C , 18-C ) :   0.8995 B( 17-C , 24-H ) :   0.9467 
B( 17-C , 25-H ) :   0.9275 B( 18-C , 19-C ) :   0.9267 B( 18-C , 26-H ) :   0.9347 
B( 18-C , 27-H ) :   0.9378 B( 19-C , 28-H ) :   0.9402 B( 19-C , 29-H ) :   0.9316 
B( 30-C , 31-C ) :   0.9009 B( 30-C , 34-C ) :   0.9101 B( 30-C , 35-H ) :   0.9459 
B( 30-C , 36-H ) :   0.9429 B( 31-C , 32-C ) :   0.9224 B( 31-C , 37-H ) :   0.9374 
B( 31-C , 38-H ) :   0.9360 B( 32-C , 33-C ) :   0.9106 B( 32-C , 39-H ) :   0.9492 
B( 32-C , 40-H ) :   0.9340 B( 33-C , 34-C ) :   0.9238 B( 33-C , 41-H ) :   0.9436 
B( 33-C , 42-H ) :   0.9406 B( 34-C , 43-H ) :   0.9356 B( 34-C , 44-H ) :   0.9351 
B( 45-C , 46-C ) :   0.9169 B( 45-C , 49-C ) :   0.9184 B( 45-C , 50-H ) :   0.9319 
B( 45-C , 51-H ) :   0.9357 B( 46-C , 47-C ) :   0.8947 B( 46-C , 52-H ) :   0.9304 
B( 46-C , 53-H ) :   0.9287 B( 47-C , 48-C ) :   0.9086 B( 47-C , 54-H ) :   0.9481 
B( 47-C , 55-H ) :   0.9390 B( 48-C , 49-C ) :   0.9198 B( 48-C , 56-H ) :   0.9329 
B( 48-C , 57-H ) :   0.9363 B( 49-C , 58-H ) :   0.9238 B( 49-C , 59-H ) :   0.9387 
B( 60-C , 61-C ) :   0.9246 B( 60-C , 64-C ) :   0.9115 B( 60-C , 65-H ) :   0.9418 
B( 60-C , 66-H ) :   0.9308 B( 61-C , 62-C ) :   0.9253 B( 61-C , 67-H ) :   0.9315 
B( 61-C , 68-H ) :   0.9350 B( 62-C , 63-C ) :   0.9075 B( 62-C , 69-H ) :   0.9406 
B( 62-C , 70-H ) :   0.9411 B( 63-C , 64-C ) :   0.9036 B( 63-C , 71-H ) :   0.9468 
B( 63-C , 72-H ) :   0.9414 B( 64-C , 73-H ) :   0.9366 B( 64-C , 74-H ) :   0.9369 
B( 75-C , 76-C ) :   0.9051 B( 75-C , 79-C ) :   0.9082 B( 75-C , 80-H ) :   0.9490 
B( 75-C , 81-H ) :   0.9409 B( 76-C , 77-C ) :   0.9224 B( 76-C , 82-H ) :   0.9336 
B( 76-C , 83-H ) :   0.9428 B( 77-C , 78-C ) :   0.9091 B( 77-C , 84-H ) :   0.9296 
B( 77-C , 85-H ) :   0.9449 B( 78-C , 79-C ) :   0.8967 B( 78-C , 86-H ) :   0.9431 
B( 78-C , 87-H ) :   0.9418 B( 79-C , 88-H ) :   0.9350 B( 79-C , 89-H ) :   0.9553 



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

Total time                : 1790.928 sec
Integral trafo            :   17.894 sec (  1.0%)
FC preparation            :   40.299 sec (  2.3%)
I/O of integrals          :    0.576 sec (  0.0%)
K(i,j) Operators          :   99.930 sec (  5.6%)
T(i,j) pair energies      :    8.189 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.859 sec (  0.0%)
Gamma(ia|P)               :   92.149 sec (  5.1%)
Gamma-Trafo               :    6.782 sec (  0.4%)
D(virtual)                :    2.753 sec (  0.2%)
D(internal)               :  259.513 sec ( 14.5%)
W(virtual)                :    5.495 sec (  0.3%)
W(internal)               :  583.986 sec ( 32.6%)
L(virtual)                :   90.669 sec (  5.1%)
L(internal)               :    3.411 sec (  0.2%)
G(D)                      :   22.308 sec (  1.2%)
G(Z)                      :   23.459 sec (  1.3%)
Z-Vector Solution         :   65.577 sec (  3.7%)
3-Index Derivative        :  120.622 sec (  6.7%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   23.973 sec (  1.3%)
Separable Gradient (COSX) :  174.291 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.265174115 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01003723  -0.05366729  -0.02167999
  1:   0.00792548  -0.01762235  -0.02926985
  2:   0.00932746  -0.02078351   0.01375545
  3:  -0.00282541  -0.01364141  -0.01385854
  4:  -0.02216932   0.02348397   0.01735983
  5:   0.00411959   0.00487956   0.01167821
  6:   0.00549942   0.04568264   0.01664659
  7:  -0.00902563   0.00627216  -0.00159140
  8:   0.00878959   0.01366213   0.01963463
  9:  -0.00367717   0.00558310  -0.01073043
 10:   0.01574519   0.01549220  -0.01161326
 11:   0.00855356   0.00593891   0.00768799
 12:  -0.00821454   0.00497546   0.00324328
 13:  -0.01562276   0.00144655   0.01333952
 14:  -0.00823799  -0.02215220  -0.01570489
 15:  -0.02047313   0.00599902  -0.00066303
 16:  -0.00292053   0.01389863   0.00566864
 17:   0.03828616  -0.01534776  -0.00089986
 18:  -0.00470013  -0.00975364   0.00918798
 19:   0.01683921  -0.00336227  -0.06600657
 20:   0.01041628   0.01349416   0.00622077
 21:  -0.00543310  -0.01015058   0.00463894
 22:   0.00802871  -0.00827952  -0.00689602
 23:   0.00615768   0.00608990   0.01317481
 24:  -0.01255282  -0.00758602   0.03294588
 25:  -0.01670668   0.01484209  -0.01116445
 26:  -0.01469432  -0.01015206  -0.01162338
 27:  -0.00450260   0.01504028  -0.01536366
 28:  -0.00759223   0.00642450   0.02213497
 29:   0.00964341  -0.01007464   0.01830052
 30:  -0.00233560   0.01569006   0.01452055
 31:  -0.01850149   0.00040796  -0.01030657
 32:   0.05618263  -0.03790084   0.01887421
 33:  -0.00308671  -0.04845197  -0.00568878
 34:  -0.07012425  -0.00053790   0.03792050
 35:   0.00288381   0.00312297   0.00586310
 36:   0.01406584  -0.02663361  -0.02621427
 37:   0.01850365   0.01637286   0.01341346
 38:  -0.00560969  -0.00684409   0.00756398
 39:  -0.04287733   0.03817091  -0.03582105
 40:   0.01755423   0.00205377   0.00106733
 41:  -0.00372400   0.00422796  -0.01642277
 42:   0.01144239   0.02097708   0.02042028
 43:   0.01299445   0.00699453  -0.01128358
 44:   0.01441724   0.01220068  -0.01119910
 45:   0.01564405  -0.00119620  -0.01921533
 46:  -0.03384314  -0.01918736  -0.01014427
 47:   0.00051664   0.01348656   0.02651936
 48:   0.00854029  -0.04118666  -0.00860514
 49:   0.03340293   0.01755209  -0.00246374
 50:   0.01113939  -0.00428175   0.02061572
 51:   0.00693623   0.00747443  -0.00146842
 52:   0.01454794  -0.00695080  -0.00672887
 53:   0.00787378  -0.00720890   0.00443354
 54:  -0.01166710   0.00113584   0.02059749
 55:  -0.01820019  -0.00190854  -0.01317160
 56:  -0.01547949   0.01233301  -0.02023705
 57:   0.01036905   0.00949458   0.01780441
 58:  -0.03167599   0.00443526  -0.01671934
 59:  -0.00038954   0.01567192   0.00697724
 60:  -0.02624976  -0.00457839   0.01995266
 61:   0.01275336  -0.01019400   0.00089999
 62:  -0.02361752  -0.01179880   0.00422425
 63:   0.02854607   0.01962193  -0.01779870
 64:   0.00587551  -0.02449419  -0.00925025
 65:   0.00852367   0.00381378   0.00650935
 66:   0.01797182   0.00870899  -0.01298202
 67:   0.01618519  -0.00585357   0.00930435
 68:  -0.02713341   0.00301079  -0.00524503
 69:   0.00367683   0.00278950   0.00016858
 70:   0.01576481   0.00175043  -0.00556572
 71:  -0.01702841   0.00834772  -0.01451094
 72:  -0.00154887   0.00299755   0.00651726
 73:  -0.00479947   0.00158761   0.00416655
 74:  -0.00789162   0.00421408   0.01410063
 75:  -0.05185138   0.00021001  -0.01106086
 76:   0.06503888  -0.00453563  -0.00196452
 77:  -0.00443431   0.00094689   0.00769043
 78:   0.01637589  -0.00448870  -0.02856832
 79:   0.02505511   0.05255337  -0.00898606
 80:  -0.00296992  -0.00710084   0.00080505
 81:   0.02968868   0.00096083  -0.01362368
 82:  -0.01228503   0.00902977   0.01214801
 83:  -0.01933137  -0.00402514   0.00181211
 84:  -0.01777706  -0.01383383   0.00209243
 85:  -0.00006593   0.01574998  -0.01110450
 86:   0.01015312  -0.00892177  -0.00014634
 87:  -0.00873066  -0.01624294   0.01178606
 88:  -0.00169902   0.00525739  -0.00153302
 89:  -0.02782682  -0.02487252   0.04143992

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.293759
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.265174114538
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (37.782026, 29.267306 37.699131)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21001      -1.06243       0.08969
Nuclear contribution   :      0.35347       1.09254      -0.16067
                        -----------------------------------------
Total Dipole Moment    :      0.14346       0.03011      -0.07098
                        -----------------------------------------
Magnitude (a.u.)       :      0.16287
Magnitude (Debye)      :      0.41397



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003972     0.002010     0.001491 
Rotational constants in MHz :   119.087173    60.250696    44.701522 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.131705     0.030762     0.090734 
x,y,z [Debye]:    -0.334768     0.078190     0.230627 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (37.782026, 29.267306 37.699131)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20936      -1.05980       0.09016
Nuclear contribution   :      0.35347       1.09254      -0.16067
                        -----------------------------------------
Total Dipole Moment    :      0.14411       0.03274      -0.07051
                        -----------------------------------------
Magnitude (a.u.)       :      0.16374
Magnitude (Debye)      :      0.41621



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003972     0.002010     0.001491 
Rotational constants in MHz :   119.087173    60.250696    44.701522 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.131278     0.029722     0.093247 
x,y,z [Debye]:    -0.333681     0.075548     0.237015 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (37.782026, 29.267306 37.699131)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.21557      -1.02616       0.10737
Nuclear contribution   :      0.35347       1.09254      -0.16067
                        -----------------------------------------
Total Dipole Moment    :      0.13790       0.06638      -0.05330
                        -----------------------------------------
Magnitude (a.u.)       :      0.16206
Magnitude (Debye)      :      0.41193



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003972     0.002010     0.001491 
Rotational constants in MHz :   119.087173    60.250696    44.701522 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.108668     0.013392     0.119481 
x,y,z [Debye]:    -0.276213     0.034040     0.303696 

 

Timings for individual modules:

Sum of individual times         ...     2037.987 sec (=  33.966 min)
GTO integral calculation        ...        5.646 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      237.770 sec (=   3.963 min)  11.7 %
MP2 module                      ...     1794.571 sec (=  29.910 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 4 seconds 370 msec
