
                                 *****************
                                 * 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  23.57  19.55  15.6  #1
| 14>   C  22.98  19.83  14.17  #2
| 15>   C  23.85  21.02  13.71  #3
| 16>   C  25.19  21.05  14.53  #4
| 17>   C  24.98  20.22  15.79  #5
| 18>   H  23.64  18.46  15.89  #6
| 19>   H  22.81  19.94  16.23  #7
| 20>   H  21.95  20.09  14.15  #8
| 21>   H  23.18  19  13.51  #9
| 22>   H  23.24  21.95  13.78  #10
| 23>   H  24.06  20.98  12.65  #11
| 24>   H  25.44  22.1  14.7  #12
| 25>   H  26.09  20.83  13.92  #13
| 26>   H  24.98  20.9  16.65  #14
| 27>   H  25.71  19.46  15.95  #15
| 28>   C  23.66  16.82  20.32  #16
| 29>   C  25.11  17.07  19.75  #17
| 30>   C  25.2  16.25  18.48  #18
| 31>   C  23.84  15.52  18.27  #19
| 32>   C  22.86  16.02  19.36  #20
| 33>   H  23.09  17.67  20.64  #21
| 34>   H  23.83  16.16  21.17  #22
| 35>   H  25.98  16.81  20.39  #23
| 36>   H  25.3  18.15  19.54  #24
| 37>   H  26.02  15.5  18.58  #25
| 38>   H  25.55  16.85  17.64  #26
| 39>   H  23.86  14.4  18.33  #27
| 40>   H  23.52  15.82  17.26  #28
| 41>   H  22.28  15.22  19.75  #29
| 42>   H  22.08  16.62  18.9  #30
| 43>   C  27.12  24.83  15.87  #31
| 44>   C  27.91  25.78  14.92  #32
| 45>   C  28.61  26.92  15.8  #33
| 46>   C  28.56  26.4  17.25  #34
| 47>   C  27.34  25.38  17.3  #35
| 48>   H  27.59  23.81  15.8  #36
| 49>   H  26.04  24.55  15.7  #37
| 50>   H  27.19  26.24  14.23  #38
| 51>   H  28.7  25.34  14.22  #39
| 52>   H  28  27.88  15.74  #40
| 53>   H  29.63  27.18  15.62  #41
| 54>   H  28.23  27.18  17.95  #42
| 55>   H  29.52  26.02  17.56  #43
| 56>   H  26.37  25.75  17.71  #44
| 57>   H  27.53  24.5  17.92  #45
| 58>   C  25.13  16.7  12.6  #46
| 59>   C  26.52  17.27  12.65  #47
| 60>   C  27.23  16.76  13.93  #48
| 61>   C  26.12  16.39  14.88  #49
| 62>   C  25  16.05  13.97  #50
| 63>   H  25.04  15.95  11.8  #51
| 64>   H  24.5  17.53  12.47  #52
| 65>   H  26.46  18.33  12.46  #53
| 66>   H  27.05  16.85  11.78  #54
| 67>   H  27.94  17.44  14.41  #55
| 68>   H  27.78  15.83  13.69  #56
| 69>   H  25.84  17.25  15.57  #57
| 70>   H  26.41  15.58  15.5  #58
| 71>   H  24.1  16.38  14.4  #59
| 72>   H  24.78  15  13.79  #60
| 73>   C  22.15  24.87  12.14  #61
| 74>   C  21.19  24.66  13.32  #62
| 75>   C  19.92  25.43  12.94  #63
| 76>   C  20.29  26.5  11.9  #64
| 77>   C  21.67  26.15  11.41  #65
| 78>   H  21.99  23.95  11.56  #66
| 79>   H  23.24  24.86  12.36  #67
| 80>   H  21.6  25.1  14.21  #68
| 81>   H  20.99  23.62  13.58  #69
| 82>   H  19.63  25.89  13.85  #70
| 83>   H  19.1  24.77  12.69  #71
| 84>   H  20.28  27.49  12.32  #72
| 85>   H  19.58  26.7  11.1  #73
| 86>   H  22.42  26.98  11.67  #74
| 87>   H  21.64  26.02  10.36  #75
| 88>   C  25.52  19.88  8.35  #76
| 89>   C  26.42  21.16  8.16  #77
| 90>   C  27.32  21.2  9.39  #78
| 91>   C  26.72  20.25  10.58  #79
| 92>   C  25.49  19.57  9.88  #80
| 93>   H  26.14  19.1  7.87  #81
| 94>   H  24.49  19.98  7.9  #82
| 95>   H  25.81  22.03  8.14  #83
| 96>   H  27.06  21.06  7.3  #84
| 97>   H  27.6  22.2  9.72  #85
| 98>   H  28.29  20.71  9.18  #86
| 99>   H  26.39  20.8  11.49  #87
|100>   H  27.35  19.48  11.1  #88
|101>   H  24.5  19.79  10.25  #89
|102>   H  25.58  18.48  10.04  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.570000   19.550000   15.600000
  C     22.980000   19.830000   14.170000
  C     23.850000   21.020000   13.710000
  C     25.190000   21.050000   14.530000
  C     24.980000   20.220000   15.790000
  H     23.640000   18.460000   15.890000
  H     22.810000   19.940000   16.230000
  H     21.950000   20.090000   14.150000
  H     23.180000   19.000000   13.510000
  H     23.240000   21.950000   13.780000
  H     24.060000   20.980000   12.650000
  H     25.440000   22.100000   14.700000
  H     26.090000   20.830000   13.920000
  H     24.980000   20.900000   16.650000
  H     25.710000   19.460000   15.950000
  C     23.660000   16.820000   20.320000
  C     25.110000   17.070000   19.750000
  C     25.200000   16.250000   18.480000
  C     23.840000   15.520000   18.270000
  C     22.860000   16.020000   19.360000
  H     23.090000   17.670000   20.640000
  H     23.830000   16.160000   21.170000
  H     25.980000   16.810000   20.390000
  H     25.300000   18.150000   19.540000
  H     26.020000   15.500000   18.580000
  H     25.550000   16.850000   17.640000
  H     23.860000   14.400000   18.330000
  H     23.520000   15.820000   17.260000
  H     22.280000   15.220000   19.750000
  H     22.080000   16.620000   18.900000
  C     27.120000   24.830000   15.870000
  C     27.910000   25.780000   14.920000
  C     28.610000   26.920000   15.800000
  C     28.560000   26.400000   17.250000
  C     27.340000   25.380000   17.300000
  H     27.590000   23.810000   15.800000
  H     26.040000   24.550000   15.700000
  H     27.190000   26.240000   14.230000
  H     28.700000   25.340000   14.220000
  H     28.000000   27.880000   15.740000
  H     29.630000   27.180000   15.620000
  H     28.230000   27.180000   17.950000
  H     29.520000   26.020000   17.560000
  H     26.370000   25.750000   17.710000
  H     27.530000   24.500000   17.920000
  C     25.130000   16.700000   12.600000
  C     26.520000   17.270000   12.650000
  C     27.230000   16.760000   13.930000
  C     26.120000   16.390000   14.880000
  C     25.000000   16.050000   13.970000
  H     25.040000   15.950000   11.800000
  H     24.500000   17.530000   12.470000
  H     26.460000   18.330000   12.460000
  H     27.050000   16.850000   11.780000
  H     27.940000   17.440000   14.410000
  H     27.780000   15.830000   13.690000
  H     25.840000   17.250000   15.570000
  H     26.410000   15.580000   15.500000
  H     24.100000   16.380000   14.400000
  H     24.780000   15.000000   13.790000
  C     22.150000   24.870000   12.140000
  C     21.190000   24.660000   13.320000
  C     19.920000   25.430000   12.940000
  C     20.290000   26.500000   11.900000
  C     21.670000   26.150000   11.410000
  H     21.990000   23.950000   11.560000
  H     23.240000   24.860000   12.360000
  H     21.600000   25.100000   14.210000
  H     20.990000   23.620000   13.580000
  H     19.630000   25.890000   13.850000
  H     19.100000   24.770000   12.690000
  H     20.280000   27.490000   12.320000
  H     19.580000   26.700000   11.100000
  H     22.420000   26.980000   11.670000
  H     21.640000   26.020000   10.360000
  C     25.520000   19.880000    8.350000
  C     26.420000   21.160000    8.160000
  C     27.320000   21.200000    9.390000
  C     26.720000   20.250000   10.580000
  C     25.490000   19.570000    9.880000
  H     26.140000   19.100000    7.870000
  H     24.490000   19.980000    7.900000
  H     25.810000   22.030000    8.140000
  H     27.060000   21.060000    7.300000
  H     27.600000   22.200000    9.720000
  H     28.290000   20.710000    9.180000
  H     26.390000   20.800000   11.490000
  H     27.350000   19.480000   11.100000
  H     24.500000   19.790000   10.250000
  H     25.580000   18.480000   10.040000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   44.540845   36.944146   29.479728
   1 C     6.0000    0    12.011   43.425907   37.473269   26.777419
   2 C     6.0000    0    12.011   45.069968   39.722043   25.908145
   3 C     6.0000    0    12.011   47.602201   39.778735   27.457721
   4 C     6.0000    0    12.011   47.205359   38.210262   29.838776
   5 H     1.0000    0     1.008   44.673126   34.884344   30.027748
   6 H     1.0000    0     1.008   43.104653   37.681139   30.670255
   7 H     1.0000    0     1.008   41.479489   37.964598   26.739625
   8 H     1.0000    0     1.008   43.803852   35.904797   25.530200
   9 H     1.0000    0     1.008   43.917235   41.479489   26.040426
  10 H     1.0000    0     1.008   45.466811   39.646454   23.905036
  11 H     1.0000    0     1.008   48.074633   41.762948   27.778974
  12 H     1.0000    0     1.008   49.302955   39.362995   26.304988
  13 H     1.0000    0     1.008   47.205359   39.495276   31.463940
  14 H     1.0000    0     1.008   48.584859   36.774071   30.141132
  15 C     6.0000    0    12.011   44.710920   31.785194   38.399235
  16 C     6.0000    0    12.011   47.451023   32.257625   37.322091
  17 C     6.0000    0    12.011   47.621099   30.708050   34.922139
  18 C     6.0000    0    12.011   45.051071   29.328550   34.525296
  19 C     6.0000    0    12.011   43.199139   30.273413   36.585098
  20 H     1.0000    0     1.008   43.633776   33.391461   39.003947
  21 H     1.0000    0     1.008   45.032174   30.537974   40.005502
  22 H     1.0000    0     1.008   49.095085   31.766296   38.531516
  23 H     1.0000    0     1.008   47.810071   34.298529   36.925249
  24 H     1.0000    0     1.008   49.170674   29.290755   35.111112
  25 H     1.0000    0     1.008   48.282503   31.841885   33.334769
  26 H     1.0000    0     1.008   45.088866   27.212056   34.638680
  27 H     1.0000    0     1.008   44.446359   29.895467   32.616673
  28 H     1.0000    0     1.008   42.103098   28.761632   37.322091
  29 H     1.0000    0     1.008   41.725153   31.407248   35.715824
  30 C     6.0000    0    12.011   51.249373   46.921900   29.989954
  31 C     6.0000    0    12.011   52.742256   48.717140   28.194714
  32 C     6.0000    0    12.011   54.065065   50.871428   29.857673
  33 C     6.0000    0    12.011   53.970578   49.888770   32.597776
  34 C     6.0000    0    12.011   51.665113   47.961249   32.692262
  35 H     1.0000    0     1.008   52.137544   44.994379   29.857673
  36 H     1.0000    0     1.008   49.208469   46.392777   29.668700
  37 H     1.0000    0     1.008   51.381654   49.586414   26.890803
  38 H     1.0000    0     1.008   54.235140   47.885660   26.871906
  39 H     1.0000    0     1.008   52.912332   52.685565   29.744289
  40 H     1.0000    0     1.008   55.992585   51.362756   29.517522
  41 H     1.0000    0     1.008   53.346969   51.362756   33.920584
  42 H     1.0000    0     1.008   55.784715   49.170674   33.183591
  43 H     1.0000    0     1.008   49.832078   48.660448   33.467050
  44 H     1.0000    0     1.008   52.024160   46.298290   33.863892
  45 C     6.0000    0    12.011   47.488818   31.558426   23.810549
  46 C     6.0000    0    12.011   50.115537   32.635570   23.905036
  47 C     6.0000    0    12.011   51.457243   31.671810   26.323885
  48 C     6.0000    0    12.011   49.359647   30.972611   28.119125
  49 C     6.0000    0    12.011   47.243153   30.330104   26.399474
  50 H     1.0000    0     1.008   47.318742   30.141132   22.298768
  51 H     1.0000    0     1.008   46.298290   33.126899   23.564885
  52 H     1.0000    0     1.008   50.002154   34.638680   23.545988
  53 H     1.0000    0     1.008   51.117092   31.841885   22.260974
  54 H     1.0000    0     1.008   52.798948   32.956824   27.230954
  55 H     1.0000    0     1.008   52.496592   29.914365   25.870351
  56 H     1.0000    0     1.008   48.830523   32.597776   29.423036
  57 H     1.0000    0     1.008   49.907667   29.441933   29.290755
  58 H     1.0000    0     1.008   45.542400   30.953714   27.212056
  59 H     1.0000    0     1.008   46.827414   28.345892   26.059323
  60 C     6.0000    0    12.011   41.857434   46.997489   22.941275
  61 C     6.0000    0    12.011   40.043297   46.600646   25.171152
  62 C     6.0000    0    12.011   37.643345   48.055736   24.453056
  63 C     6.0000    0    12.011   38.342543   50.077743   22.487741
  64 C     6.0000    0    12.011   40.950365   49.416338   21.561775
  65 H     1.0000    0     1.008   41.555078   45.258941   21.845234
  66 H     1.0000    0     1.008   43.917235   46.978592   23.357015
  67 H     1.0000    0     1.008   40.818084   47.432126   26.853008
  68 H     1.0000    0     1.008   39.665352   44.635331   25.662481
  69 H     1.0000    0     1.008   37.095324   48.925010   26.172707
  70 H     1.0000    0     1.008   36.093769   46.808516   23.980625
  71 H     1.0000    0     1.008   38.323646   51.948571   23.281426
  72 H     1.0000    0     1.008   37.000838   50.455688   20.975960
  73 H     1.0000    0     1.008   42.367660   50.984811   22.053104
  74 H     1.0000    0     1.008   40.893674   49.170674   19.577563
  75 C     6.0000    0    12.011   48.225811   37.567756   15.779213
  76 C     6.0000    0    12.011   49.926564   39.986605   15.420165
  77 C     6.0000    0    12.011   51.627318   40.062194   17.744528
  78 C     6.0000    0    12.011   50.493482   38.266954   19.993302
  79 C     6.0000    0    12.011   48.169119   36.981940   18.670494
  80 H     1.0000    0     1.008   49.397441   36.093769   14.872145
  81 H     1.0000    0     1.008   46.279393   37.756728   14.928836
  82 H     1.0000    0     1.008   48.773832   41.630667   15.382371
  83 H     1.0000    0     1.008   51.135989   39.797632   13.795001
  84 H     1.0000    0     1.008   52.156441   41.951920   18.368138
  85 H     1.0000    0     1.008   53.460352   39.136228   17.347686
  86 H     1.0000    0     1.008   49.869873   39.306304   21.712953
  87 H     1.0000    0     1.008   51.684010   36.811865   20.975960
  88 H     1.0000    0     1.008   46.298290   37.397680   19.369693
  89 H     1.0000    0     1.008   48.339195   34.922139   18.972850

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.572068700789     0.00000000     0.00000000
 C      2   1   0     1.544215010936   101.34859248     0.00000000
 C      3   2   1     1.571273368959   109.86003817    21.45803358
 C      4   3   2     1.523351568089   107.67904404   340.96270955
 H      1   2   3     1.130088492110   115.37015044   217.74491466
 H      1   2   3     1.061414151027   101.87278457   105.51047489
 H      2   1   3     1.062497058819   115.12090780   240.61956077
 H      2   1   3     1.079120011862   110.47441619   114.09211420
 H      3   2   1     1.114405671199   108.42123901   255.38269271
 H      3   2   1     1.081341759112   111.89541379   144.30539946
 H      4   3   2     1.092657311329   107.13746665   216.44564468
 H      4   3   2     1.109279045146   113.65020950   112.65141928
 H      5   4   3     1.096357605893   108.11181926   248.84591659
 H      5   4   3     1.065879918190   114.72350535   127.07891751
 C      6   1   2     4.723864943031   125.15380770   204.95850962
 C     16   6   1     1.577941697275    67.05346024   267.26808700
 C     17  16   6     1.514397569993   105.76887100   303.74289539
 C     18  17  16     1.557754794568   108.35559540     0.25332514
 C     16   6   1     1.483778959279    65.04873000   139.47743881
 H     16   6   1     1.072287274941    90.13799847    27.93935497
 H     16   6   1     1.089495295997   160.49580859   202.91685570
 H     17  16   6     1.110900535602   118.32426535   182.54622646
 H     17  16   6     1.116512427159   112.18325713    64.70970133
 H     18  17  16     1.115750868250   109.41979261   240.55936609
 H     18  17  16     1.090000000000   111.54920975   128.79732274
 H     19  18  17     1.121784292990   116.42986105   245.18925586
 H     19  18  17     1.101135777277   104.45940534   124.89623207
 H     20  16   6     1.062308806327   117.57285865   186.39710430
 H     20  16   6     1.086278049120   111.30430892   301.28509280
 C     12   4   3     3.412359887233   159.19416279   176.04208619
 C     31  12   4     1.558557024943   121.88446952   112.02740676
 C     32  31  12     1.601249512100   108.69674781   181.78850562
 C     33  32  31     1.541233272415   105.22751414    15.72857024
 C     31  12   4     1.547837200742   132.14615397   294.57916135
 H     31  12   4     1.125255526536    57.25569916    20.64847558
 H     31  12   4     1.128583182579    43.84069434   218.16676788
 H     32  31  12     1.098225841983   107.81608031    63.18267457
 H     32  31  12     1.143547113153   119.25878721   306.03192737
 H     33  32  31     1.138990781350   109.69342070   259.24847189
 H     33  32  31     1.067895125937   119.88464257   134.49321658
 H     34  33  32     1.098772041872   111.69079360   225.61350686
 H     34  33  32     1.078007421125   111.13620558   102.94908226
 H     35  31  12     1.116198907005   109.48887711   291.88863834
 H     35  31  12     1.093114815561   105.22756260    40.95895121
 C      9   2   1     3.149698398260   148.55033831   324.51592083
 C     46   9   2     1.503163331112   106.61774628   320.28690193
 C     47  46   9     1.550032257729   109.04270895   102.23484454
 C     48  47  46     1.507149627608   105.30402030   337.00183350
 C     49  48  47     1.482599069202   103.04861491    27.02614288
 H     46   9   2     1.100272693472   131.08570214   181.14574269
 H     46   9   2     1.050095233776    24.09931165   230.56257704
 H     47  46   9     1.078563859955   108.38329989   330.49405969
 H     47  46   9     1.101907437129   105.90102544   218.03385996
 H     48  47  46     1.094029250066   117.06948034   213.49658385
 H     48  47  46     1.106797181059   108.96696345    91.77129136
 H     49  48  47     1.137585161647   112.21038798   267.45661943
 H     49  48  47     1.060471593207   110.77071757   148.11463850
 H     50  49  48     1.050618865241   108.89810076   216.73319791
 H     50  49  48     1.087795936745   118.40524264   101.73036916
 C     10   3   2     3.521945485098   146.31008381   229.70867281
 C     61  10   3     1.535610627731    73.87586250   162.21737284
 C     62  61  10     1.533036203095   104.99501116   202.04749664
 C     63  62  61     1.537335357038   108.53536343   337.76282641
 C     64  63  62     1.505656003209   106.19793239    13.84164868
 H     61  10   3     1.099272486693    66.22518135    51.43366073
 H     61  10   3     1.112025179571    66.23807959   292.75306863
 H     62  61  10     1.074150827398   110.00168170    85.59444905
 H     62  61  10     1.090504470417   115.35869963   326.75368064
 H     63  62  61     1.060094335425   103.40260521   220.79740564
 H     63  62  61     1.081896483033   112.25666340   108.36652055
 H     64  63  62     1.075453392760   111.97947197   253.18894672
 H     64  63  62     1.088163590643   117.91988858   142.67773070
 H     65  64  63     1.148477252713   110.90796229   242.98482487
 H     65  64  63     1.058442251613   108.99081108   122.50961697
 C     53  47  46     4.492015137998   120.79298735   288.19522676
 C     76  53  47     1.576229678695   105.72461113   218.31062274
 C     77  76  53     1.524631102923   105.13614812     6.40391759
 C     78  77  76     1.636642905462   110.79041793   342.57113072
 C     76  53  47     1.561377596868    16.04237753   121.86572341
 H     76  53  47     1.105983725016    92.08788888   320.93170066
 H     76  53  47     1.128450264744   125.90515377    82.39311153
 H     77  76  53     1.062732327541   109.83550822   248.77204620
 H     77  76  53     1.076661506696   111.11670969   122.06959088
 H     78  77  76     1.089632965727   114.84062670   211.64013366
 H     78  77  76     1.106842355532   110.64926398    94.55132125
 H     79  78  77     1.113328343302   114.59605940   245.71069378
 H     79  78  77     1.122586299578   121.95197588   128.99453700
 H     80  76  53     1.079536937765   108.24076989   198.11459925
 H     80  76  53     1.105350623106   109.63715794   309.84676295

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.970779308200     0.00000000     0.00000000
 C      2   1   0     2.918143462559   101.34859248     0.00000000
 C      3   2   1     2.969276348856   109.86003817    21.45803358
 C      4   3   2     2.878717269368   107.67904404   340.96270955
 H      1   2   3     2.135557757184   115.37015044   217.74491466
 H      1   2   3     2.005782060109   101.87278457   105.51047489
 H      2   1   3     2.007828459266   115.12090780   240.61956077
 H      2   1   3     2.039241288052   110.47441619   114.09211420
 H      3   2   1     2.105921520654   108.42123901   255.38269271
 H      3   2   1     2.043439781895   111.89541379   144.30539946
 H      4   3   2     2.064823076638   107.13746665   216.44564468
 H      4   3   2     2.096233601424   113.65020950   112.65141928
 H      5   4   3     2.071815619980   108.11181926   248.84591659
 H      5   4   3     2.014221137025   114.72350535   127.07891751
 C      6   1   2     8.926811035961   125.15380770   204.95850962
 C     16   6   1     2.981877663145    67.05346024   267.26808700
 C     17  16   6     2.861796665162   105.76887100   303.74289539
 C     18  17  16     2.943729945537   108.35559540     0.25332514
 C     16   6   1     2.803935876313    65.04873000   139.47743881
 H     16   6   1     2.026329286527    90.13799847    27.93935497
 H     16   6   1     2.058847733630   160.49580859   202.91685570
 H     17  16   6     2.099297774314   118.32426535   182.54622646
 H     17  16   6     2.109902712450   112.18325713    64.70970133
 H     18  17  16     2.108463574677   109.41979261   240.55936609
 H     18  17  16     2.059801485974   111.54920975   128.79732274
 H     19  18  17     2.119865095086   116.42986105   245.18925586
 H     19  18  17     2.080845055317   104.45940534   124.89623207
 H     20  16   6     2.007472713611   117.57285865   186.39710430
 H     20  16   6     2.052768018127   111.30430892   301.28509280
 C     12   4   3     6.448425657250   159.19416279   176.04208619
 C     31  12   4     2.945245941242   121.88446952   112.02740676
 C     32  31  12     3.025923049944   108.69674781   181.78850562
 C     33  32  31     2.912508793352   105.22751414    15.72857024
 C     31  12   4     2.924988409297   132.14615397   294.57916135
 H     31  12   4     2.126424775835    57.25569916    20.64847558
 H     31  12   4     2.132713134423    43.84069434   218.16676788
 H     32  31  12     2.075346074544   107.81608031    63.18267457
 H     32  31  12     2.160990865095   119.25878721   306.03192737
 H     33  32  31     2.152380645812   109.69342070   259.24847189
 H     33  32  31     2.018029327770   119.88464257   134.49321658
 H     34  33  32     2.076378242748   111.69079360   225.61350686
 H     34  33  32     2.037138796260   111.13620558   102.94908226
 H     35  31  12     2.109310245222   109.48887711   291.88863834
 H     35  31  12     2.065687634343   105.22756260    40.95895121
 C      9   2   1     5.952067377161   148.55033831   324.51592083
 C     46   9   2     2.840567030355   106.61774628   320.28690193
 C     47  46   9     2.929136465851   109.04270895   102.23484454
 C     48  47  46     2.848100039021   105.30402030   337.00183350
 C     49  48  47     2.801706207199   103.04861491    27.02614288
 H     46   9   2     2.079214063294   131.08570214   181.14574269
 H     46   9   2     1.984392406373    24.09931165   230.56257704
 H     47  46   9     2.038190313259   108.38329989   330.49405969
 H     47  46   9     2.082303281105   105.90102544   218.03385996
 H     48  47  46     2.067415665124   117.06948034   213.49658385
 H     48  47  46     2.091543557997   108.96696345    91.77129136
 H     49  48  47     2.149724409526   112.21038798   267.45661943
 H     49  48  47     2.004000883965   110.77071757   148.11463850
 H     50  49  48     1.985381926436   108.89810076   216.73319791
 H     50  49  48     2.055636410041   118.40524264   101.73036916
 C     10   3   2     6.655512425435   146.31008381   229.70867281
 C     61  10   3     2.901883534750    73.87586250   162.21737284
 C     62  61  10     2.897018577236   104.99501116   202.04749664
 C     63  62  61     2.905142800796   108.53536343   337.76282641
 C     64  63  62     2.845277497960   106.19793239    13.84164868
 H     61  10   3     2.077323946404    66.22518135    51.43366073
 H     61  10   3     2.101423043414    66.23807959   292.75306863
 H     62  61  10     2.029850890307   110.00168170    85.59444905
 H     62  61  10     2.060754796905   115.35869963   326.75368064
 H     63  62  61     2.003287970074   103.40260521   220.79740564
 H     63  62  61     2.044488058186   112.25666340   108.36652055
 H     64  63  62     2.032312382114   111.97947197   253.18894672
 H     64  63  62     2.056331175219   117.91988858   142.67773070
 H     65  64  63     2.170307478666   110.90796229   242.98482487
 H     65  64  63     2.000165984120   108.99081108   122.50961697
 C     53  47  46     8.488678400244   120.79298735   288.19522676
 C     76  53  47     2.978642416893   105.72461113   218.31062274
 C     77  76  53     2.881135239783   105.13614812     6.40391759
 C     78  77  76     3.092806870349   110.79041793   342.57113072
 C     76  53  47     2.950576049720    16.04237753   121.86572341
 H     76  53  47     2.090006348854    92.08788888   320.93170066
 H     76  53  47     2.132461956116   125.90515377    82.39311153
 H     77  76  53     2.008273052717   109.83550822   248.77204620
 H     77  76  53     2.034595386590   111.11670969   122.06959088
 H     78  77  76     2.059107891717   114.84062670   211.64013366
 H     78  77  76     2.091628925380   110.64926398    94.55132125
 H     79  78  77     2.103885665973   114.59605940   245.71069378
 H     79  78  77     2.121380667894   121.95197588   128.99453700
 H     80  76  53     2.040029163829   108.24076989   198.11459925
 H     80  76  53     2.088809959629   109.63715794   309.84676295

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     75425
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    137272
          la=0 lb=0:  26443 shell pairs
          la=1 lb=0:  23924 shell pairs
          la=1 lb=1:   5460 shell pairs
          la=2 lb=0:   8663 shell pairs
          la=2 lb=1:   3841 shell pairs
          la=2 lb=2:    696 shell pairs
          la=3 lb=0:   3949 shell pairs
          la=3 lb=1:   1733 shell pairs
          la=3 lb=2:    578 shell pairs
          la=3 lb=3:    138 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2834.993089125643 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.3 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            ....   2834.9930891256 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.581e-05
Time for diagonalization                   ...    0.252 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.263 sec
Total time needed                          ...    0.527 sec

Time for model grid setup =    0.825 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 (   1.1 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 (   0.4 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 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                  ...    46951
Total number of batches                      ...      791
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
UseSFitting                                  ... on

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

Total number of grid points                  ...    95706
Total number of batches                      ...     1537
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1063
UseSFitting                                  ... on

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

Total number of grid points                  ...   206463
Total number of batches                      ...     3273
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2294
UseSFitting                                  ... on

Time for X-Grid setup             =    4.104 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4426442135   0.000000000000 0.03266337  0.00041396  0.2285116 0.7000
  1  -1170.0759952499  -0.633351036445 0.02579434  0.00033163  0.1633715 0.7000
                               ***Turning on DIIS***
  2  -1170.4494100364  -0.373414786491 0.01877964  0.00022118  0.1210246 0.7000
  3  -1174.7498050699  -4.300395033498 0.04624071  0.00047937  0.0891913 0.0000
  4  -1171.0077781471   3.742026922836 0.00584952  0.00008689  0.0075696 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  -1171.24292205  -0.2351439010  0.000946  0.000946  0.002357  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21426700   0.0286550481  0.000382  0.000522  0.002803  0.000036
  7  -1171.21439805  -0.0001310520  0.000153  0.000304  0.000956  0.000014
  8  -1171.21441835  -0.0000202977  0.000058  0.000052  0.000321  0.000004
  9  -1171.21441970  -0.0000013484  0.000013  0.000013  0.000039  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.427513641 Eh
New exchange energy                            =   -177.427509658 Eh
Exchange energy change after final integration =      0.000003982 Eh
Total energy after final integration           =  -1171.214415745 Eh
Final COS-X integration done in                =    46.287 sec

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

Total Energy       :        -1171.21441574 Eh          -31870.36451 eV

Components:
Nuclear Repulsion  :         2834.99308913 Eh           77144.08388 eV
Electronic Energy  :        -4006.20750487 Eh         -109014.44839 eV
One Electron Energy:        -7222.87352542 Eh         -196544.38075 eV
Two Electron Energy:         3216.66602055 Eh           87529.93235 eV
Max COSX asymmetry :            0.00000654 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.35496022 Eh          -63711.50750 eV
Kinetic Energy     :         1170.14054448 Eh           31841.14299 eV
Virial Ratio       :            2.00091773


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

  Last Energy change         ...   -2.9203e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8684e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9721e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.1007e-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     -11.226785      -305.4963 
   1   2.0000     -11.224112      -305.4236 
   2   2.0000     -11.222128      -305.3696 
   3   2.0000     -11.220013      -305.3121 
   4   2.0000     -11.219890      -305.3087 
   5   2.0000     -11.218692      -305.2761 
   6   2.0000     -11.216791      -305.2244 
   7   2.0000     -11.215600      -305.1920 
   8   2.0000     -11.215039      -305.1767 
   9   2.0000     -11.214533      -305.1630 
  10   2.0000     -11.213946      -305.1470 
  11   2.0000     -11.213533      -305.1357 
  12   2.0000     -11.213213      -305.1270 
  13   2.0000     -11.212608      -305.1106 
  14   2.0000     -11.211352      -305.0764 
  15   2.0000     -11.211166      -305.0713 
  16   2.0000     -11.211153      -305.0710 
  17   2.0000     -11.210070      -305.0415 
  18   2.0000     -11.209157      -305.0167 
  19   2.0000     -11.208836      -305.0079 
  20   2.0000     -11.207974      -304.9845 
  21   2.0000     -11.206985      -304.9576 
  22   2.0000     -11.206284      -304.9385 
  23   2.0000     -11.205981      -304.9302 
  24   2.0000     -11.204247      -304.8831 
  25   2.0000     -11.203894      -304.8734 
  26   2.0000     -11.201176      -304.7995 
  27   2.0000     -11.199716      -304.7598 
  28   2.0000     -11.196751      -304.6791 
  29   2.0000     -11.192329      -304.5588 
  30   2.0000      -1.124239       -30.5921 
  31   2.0000      -1.112524       -30.2733 
  32   2.0000      -1.106451       -30.1081 
  33   2.0000      -1.099419       -29.9167 
  34   2.0000      -1.092486       -29.7280 
  35   2.0000      -1.090857       -29.6837 
  36   2.0000      -0.977142       -26.5894 
  37   2.0000      -0.971258       -26.4293 
  38   2.0000      -0.969481       -26.3809 
  39   2.0000      -0.967010       -26.3137 
  40   2.0000      -0.961175       -26.1549 
  41   2.0000      -0.960615       -26.1397 
  42   2.0000      -0.956454       -26.0264 
  43   2.0000      -0.955818       -26.0091 
  44   2.0000      -0.947930       -25.7945 
  45   2.0000      -0.946783       -25.7633 
  46   2.0000      -0.941757       -25.6265 
  47   2.0000      -0.938898       -25.5487 
  48   2.0000      -0.778634       -21.1877 
  49   2.0000      -0.777974       -21.1697 
  50   2.0000      -0.777532       -21.1577 
  51   2.0000      -0.773720       -21.0540 
  52   2.0000      -0.771970       -21.0064 
  53   2.0000      -0.771553       -20.9950 
  54   2.0000      -0.770777       -20.9739 
  55   2.0000      -0.769589       -20.9416 
  56   2.0000      -0.764470       -20.8023 
  57   2.0000      -0.764441       -20.8015 
  58   2.0000      -0.763474       -20.7752 
  59   2.0000      -0.761748       -20.7282 
  60   2.0000      -0.664589       -18.0844 
  61   2.0000      -0.653363       -17.7789 
  62   2.0000      -0.652988       -17.7687 
  63   2.0000      -0.648759       -17.6536 
  64   2.0000      -0.646977       -17.6051 
  65   2.0000      -0.646227       -17.5847 
  66   2.0000      -0.644444       -17.5362 
  67   2.0000      -0.640319       -17.4240 
  68   2.0000      -0.639669       -17.4063 
  69   2.0000      -0.638492       -17.3743 
  70   2.0000      -0.631120       -17.1736 
  71   2.0000      -0.626731       -17.0542 
  72   2.0000      -0.588304       -16.0086 
  73   2.0000      -0.574320       -15.6280 
  74   2.0000      -0.571580       -15.5535 
  75   2.0000      -0.570367       -15.5205 
  76   2.0000      -0.568029       -15.4569 
  77   2.0000      -0.565403       -15.3854 
  78   2.0000      -0.564916       -15.3721 
  79   2.0000      -0.559054       -15.2126 
  80   2.0000      -0.558253       -15.1908 
  81   2.0000      -0.555012       -15.1026 
  82   2.0000      -0.553918       -15.0729 
  83   2.0000      -0.547219       -14.8906 
  84   2.0000      -0.496242       -13.5034 
  85   2.0000      -0.494340       -13.4517 
  86   2.0000      -0.492587       -13.4040 
  87   2.0000      -0.491855       -13.3841 
  88   2.0000      -0.490820       -13.3559 
  89   2.0000      -0.485993       -13.2245 
  90   2.0000      -0.480355       -13.0711 
  91   2.0000      -0.479017       -13.0347 
  92   2.0000      -0.475891       -12.9496 
  93   2.0000      -0.474009       -12.8985 
  94   2.0000      -0.472438       -12.8557 
  95   2.0000      -0.471493       -12.8300 
  96   2.0000      -0.469670       -12.7804 
  97   2.0000      -0.469155       -12.7663 
  98   2.0000      -0.468111       -12.7379 
  99   2.0000      -0.467280       -12.7153 
 100   2.0000      -0.464254       -12.6330 
 101   2.0000      -0.463375       -12.6091 
 102   2.0000      -0.463198       -12.6043 
 103   2.0000      -0.457239       -12.4421 
 104   2.0000      -0.456317       -12.4170 
 105   2.0000      -0.456134       -12.4120 
 106   2.0000      -0.452584       -12.3154 
 107   2.0000      -0.447896       -12.1879 
 108   2.0000      -0.444982       -12.1086 
 109   2.0000      -0.444177       -12.0867 
 110   2.0000      -0.441182       -12.0052 
 111   2.0000      -0.440191       -11.9782 
 112   2.0000      -0.437126       -11.8948 
 113   2.0000      -0.435738       -11.8570 
 114   2.0000      -0.434554       -11.8248 
 115   2.0000      -0.433816       -11.8047 
 116   2.0000      -0.429417       -11.6850 
 117   2.0000      -0.428076       -11.6485 
 118   2.0000      -0.425530       -11.5793 
 119   2.0000      -0.425421       -11.5763 
 120   0.0000       0.108448         2.9510 
 121   0.0000       0.121627         3.3096 
 122   0.0000       0.127696         3.4748 
 123   0.0000       0.131522         3.5789 
 124   0.0000       0.138402         3.7661 
 125   0.0000       0.142744         3.8843 
 126   0.0000       0.147195         4.0054 
 127   0.0000       0.149329         4.0634 
 128   0.0000       0.151521         4.1231 
 129   0.0000       0.156138         4.2487 
 130   0.0000       0.159996         4.3537 
 131   0.0000       0.165323         4.4987 
 132   0.0000       0.168127         4.5750 
 133   0.0000       0.170843         4.6489 
 134   0.0000       0.173403         4.7185 
 135   0.0000       0.179311         4.8793 
 136   0.0000       0.180709         4.9174 
 137   0.0000       0.181685         4.9439 
 138   0.0000       0.182386         4.9630 
 139   0.0000       0.185388         5.0447 
 140   0.0000       0.188498         5.1293 
 141   0.0000       0.191149         5.2014 
 142   0.0000       0.192067         5.2264 
 143   0.0000       0.194811         5.3011 
 144   0.0000       0.198356         5.3975 
 145   0.0000       0.198681         5.4064 
 146   0.0000       0.199853         5.4383 
 147   0.0000       0.204019         5.5516 
 148   0.0000       0.205031         5.5792 
 149   0.0000       0.208972         5.6864 
 150   0.0000       0.211040         5.7427 
 151   0.0000       0.215792         5.8720 
 152   0.0000       0.219415         5.9706 
 153   0.0000       0.222194         6.0462 
 154   0.0000       0.225270         6.1299 
 155   0.0000       0.227508         6.1908 
 156   0.0000       0.229381         6.2418 
 157   0.0000       0.232360         6.3228 
 158   0.0000       0.234029         6.3683 
 159   0.0000       0.237988         6.4760 
 160   0.0000       0.242191         6.5903 
 161   0.0000       0.243974         6.6389 
 162   0.0000       0.247634         6.7385 
 163   0.0000       0.249958         6.8017 
 164   0.0000       0.252595         6.8735 
 165   0.0000       0.257788         7.0148 
 166   0.0000       0.261754         7.1227 
 167   0.0000       0.266620         7.2551 
 168   0.0000       0.269712         7.3392 
 169   0.0000       0.271075         7.3763 
 170   0.0000       0.272909         7.4262 
 171   0.0000       0.275311         7.4916 
 172   0.0000       0.280102         7.6220 
 173   0.0000       0.281625         7.6634 
 174   0.0000       0.282610         7.6902 
 175   0.0000       0.284386         7.7385 
 176   0.0000       0.287017         7.8101 
 177   0.0000       0.288113         7.8400 
 178   0.0000       0.289541         7.8788 
 179   0.0000       0.291267         7.9258 
 180   0.0000       0.293583         7.9888 
 181   0.0000       0.295379         8.0377 
 182   0.0000       0.296732         8.0745 
 183   0.0000       0.297204         8.0873 
 184   0.0000       0.299855         8.1595 
 185   0.0000       0.304491         8.2856 
 186   0.0000       0.305072         8.3014 
 187   0.0000       0.305961         8.3256 
 188   0.0000       0.308766         8.4020 
 189   0.0000       0.312703         8.5091 
 190   0.0000       0.314687         8.5631 
 191   0.0000       0.317998         8.6532 
 192   0.0000       0.322123         8.7654 
 193   0.0000       0.322921         8.7871 
 194   0.0000       0.328575         8.9410 
 195   0.0000       0.331444         9.0191 
 196   0.0000       0.333655         9.0792 
 197   0.0000       0.335117         9.1190 
 198   0.0000       0.338800         9.2192 
 199   0.0000       0.340916         9.2768 
 200   0.0000       0.344557         9.3759 
 201   0.0000       0.347202         9.4479 
 202   0.0000       0.348189         9.4747 
 203   0.0000       0.350830         9.5466 
 204   0.0000       0.354525         9.6471 
 205   0.0000       0.358951         9.7675 
 206   0.0000       0.359839         9.7917 
 207   0.0000       0.362458         9.8630 
 208   0.0000       0.363241         9.8843 
 209   0.0000       0.365127         9.9356 
 210   0.0000       0.369697        10.0600 
 211   0.0000       0.371384        10.1059 
 212   0.0000       0.380867        10.3639 
 213   0.0000       0.385535        10.4909 
 214   0.0000       0.387054        10.5323 
 215   0.0000       0.389668        10.6034 
 216   0.0000       0.391236        10.6461 
 217   0.0000       0.395039        10.7496 
 218   0.0000       0.397370        10.8130 
 219   0.0000       0.400010        10.8848 
 220   0.0000       0.403330        10.9752 
 221   0.0000       0.408543        11.1170 
 222   0.0000       0.413225        11.2444 
 223   0.0000       0.414674        11.2839 
 224   0.0000       0.415505        11.3065 
 225   0.0000       0.422485        11.4964 
 226   0.0000       0.424875        11.5614 
 227   0.0000       0.428072        11.6484 
 228   0.0000       0.431583        11.7440 
 229   0.0000       0.434738        11.8298 
 230   0.0000       0.439510        11.9597 
 231   0.0000       0.441462        12.0128 
 232   0.0000       0.444761        12.1026 
 233   0.0000       0.447209        12.1692 
 234   0.0000       0.457355        12.4453 
 235   0.0000       0.459783        12.5113 
 236   0.0000       0.464209        12.6318 
 237   0.0000       0.467564        12.7231 
 238   0.0000       0.471903        12.8411 
 239   0.0000       0.474276        12.9057 
 240   0.0000       0.479052        13.0357 
 241   0.0000       0.484205        13.1759 
 242   0.0000       0.489598        13.3226 
 243   0.0000       0.494381        13.4528 
 244   0.0000       0.497777        13.5452 
 245   0.0000       0.499135        13.5822 
 246   0.0000       0.502441        13.6721 
 247   0.0000       0.509550        13.8656 
 248   0.0000       0.512856        13.9555 
 249   0.0000       0.514508        14.0005 
 250   0.0000       0.516963        14.0673 
 251   0.0000       0.518682        14.1141 
 252   0.0000       0.520608        14.1665 
 253   0.0000       0.527131        14.3440 
 254   0.0000       0.529066        14.3966 
 255   0.0000       0.530025        14.4227 
 256   0.0000       0.532850        14.4996 
 257   0.0000       0.533532        14.5182 
 258   0.0000       0.537494        14.6259 
 259   0.0000       0.540221        14.7002 
 260   0.0000       0.546270        14.8648 
 261   0.0000       0.549021        14.9396 
 262   0.0000       0.550456        14.9787 
 263   0.0000       0.553085        15.0502 
 264   0.0000       0.556577        15.1452 
 265   0.0000       0.558934        15.2094 
 266   0.0000       0.559637        15.2285 
 267   0.0000       0.562569        15.3083 
 268   0.0000       0.564371        15.3573 
 269   0.0000       0.568350        15.4656 
 270   0.0000       0.571383        15.5481 
 271   0.0000       0.573134        15.5958 
 272   0.0000       0.574850        15.6425 
 273   0.0000       0.576327        15.6827 
 274   0.0000       0.578444        15.7403 
 275   0.0000       0.579288        15.7632 
 276   0.0000       0.580113        15.7857 
 277   0.0000       0.581581        15.8256 
 278   0.0000       0.586120        15.9491 
 279   0.0000       0.589373        16.0377 
 280   0.0000       0.589905        16.0521 
 281   0.0000       0.592100        16.1118 
 282   0.0000       0.593181        16.1413 
 283   0.0000       0.594513        16.1775 
 284   0.0000       0.596346        16.2274 
 285   0.0000       0.598598        16.2887 
 286   0.0000       0.600385        16.3373 
 287   0.0000       0.602550        16.3962 
 288   0.0000       0.603843        16.4314 
 289   0.0000       0.604494        16.4491 
 290   0.0000       0.605102        16.4657 
 291   0.0000       0.606883        16.5141 
 292   0.0000       0.608075        16.5466 
 293   0.0000       0.609374        16.5819 
 294   0.0000       0.611095        16.6287 
 295   0.0000       0.612853        16.6766 
 296   0.0000       0.615785        16.7564 
 297   0.0000       0.617802        16.8112 
 298   0.0000       0.618378        16.8269 
 299   0.0000       0.621097        16.9009 
 300   0.0000       0.623597        16.9689 
 301   0.0000       0.624484        16.9931 
 302   0.0000       0.627048        17.0628 
 303   0.0000       0.628296        17.0968 
 304   0.0000       0.629491        17.1293 
 305   0.0000       0.631635        17.1877 
 306   0.0000       0.634190        17.2572 
 307   0.0000       0.637358        17.3434 
 308   0.0000       0.638174        17.3656 
 309   0.0000       0.640664        17.4334 
 310   0.0000       0.643332        17.5059 
 311   0.0000       0.647748        17.6261 
 312   0.0000       0.649298        17.6683 
 313   0.0000       0.651386        17.7251 
 314   0.0000       0.656010        17.8509 
 315   0.0000       0.660538        17.9742 
 316   0.0000       0.661856        18.0100 
 317   0.0000       0.663055        18.0426 
 318   0.0000       0.664712        18.0877 
 319   0.0000       0.668794        18.1988 
 320   0.0000       0.673751        18.3337 
 321   0.0000       0.676079        18.3970 
 322   0.0000       0.679470        18.4893 
 323   0.0000       0.682388        18.5687 
 324   0.0000       0.685853        18.6630 
 325   0.0000       0.687526        18.7085 
 326   0.0000       0.688111        18.7245 
 327   0.0000       0.691470        18.8159 
 328   0.0000       0.694274        18.8922 
 329   0.0000       0.696946        18.9649 
 330   0.0000       0.698924        19.0187 
 331   0.0000       0.701481        19.0883 
 332   0.0000       0.706252        19.2181 
 333   0.0000       0.707270        19.2458 
 334   0.0000       0.710123        19.3234 
 335   0.0000       0.711494        19.3607 
 336   0.0000       0.716418        19.4947 
 337   0.0000       0.718614        19.5545 
 338   0.0000       0.719745        19.5853 
 339   0.0000       0.722245        19.6533 
 340   0.0000       0.724728        19.7209 
 341   0.0000       0.728957        19.8359 
 342   0.0000       0.732120        19.9220 
 343   0.0000       0.735406        20.0114 
 344   0.0000       0.737977        20.0814 
 345   0.0000       0.741625        20.1806 
 346   0.0000       0.742613        20.2075 
 347   0.0000       0.743847        20.2411 
 348   0.0000       0.745762        20.2932 
 349   0.0000       0.749243        20.3879 
 350   0.0000       0.752832        20.4856 
 351   0.0000       0.757692        20.6179 
 352   0.0000       0.765227        20.8229 
 353   0.0000       0.772154        21.0114 
 354   0.0000       0.773902        21.0589 
 355   0.0000       0.775728        21.1086 
 356   0.0000       0.787640        21.4328 
 357   0.0000       0.795391        21.6437 
 358   0.0000       0.799851        21.7651 
 359   0.0000       0.802357        21.8332 
 360   0.0000       0.804180        21.8828 
 361   0.0000       0.812150        22.0997 
 362   0.0000       0.819140        22.2899 
 363   0.0000       0.825760        22.4701 
 364   0.0000       0.831619        22.6295 
 365   0.0000       0.833466        22.6798 
 366   0.0000       0.836594        22.7649 
 367   0.0000       0.839892        22.8546 
 368   0.0000       0.846409        23.0320 
 369   0.0000       0.848052        23.0767 
 370   0.0000       0.849164        23.1069 
 371   0.0000       0.851745        23.1772 
 372   0.0000       0.858183        23.3524 
 373   0.0000       0.860208        23.4075 
 374   0.0000       0.863249        23.4902 
 375   0.0000       0.865758        23.5585 
 376   0.0000       0.871102        23.7039 
 377   0.0000       0.880931        23.9714 
 378   0.0000       0.890869        24.2418 
 379   0.0000       0.894104        24.3298 
 380   0.0000       0.897255        24.4155 
 381   0.0000       0.898189        24.4410 
 382   0.0000       0.907022        24.6813 
 383   0.0000       0.914361        24.8810 
 384   0.0000       0.917463        24.9654 
 385   0.0000       0.924220        25.1493 
 386   0.0000       0.934040        25.4165 
 387   0.0000       0.940444        25.5908 
 388   0.0000       0.946003        25.7421 
 389   0.0000       0.957952        26.0672 
 390   0.0000       0.964230        26.2380 
 391   0.0000       0.972114        26.4526 
 392   0.0000       0.978163        26.6172 
 393   0.0000       0.985315        26.8118 
 394   0.0000       0.995078        27.0775 
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 849   0.0000       3.101944        84.4082 
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 857   0.0000       3.135871        85.3314 
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 867   0.0000       3.182493        86.6000 
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 875   0.0000       3.228798        87.8601 
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 880   0.0000       3.254244        88.5525 
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 957   0.0000       3.565630        97.0257 
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 964   0.0000       3.592447        97.7554 
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 967   0.0000       3.605168        98.1016 
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 969   0.0000       3.609033        98.2068 
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 976   0.0000       3.630143        98.7812 
 977   0.0000       3.632489        98.8451 
 978   0.0000       3.635794        98.9350 
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 983   0.0000       3.651393        99.3595 
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 987   0.0000       3.666087        99.7593 
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 989   0.0000       3.671862        99.9164 
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 996   0.0000       3.697212       100.6063 
 997   0.0000       3.698330       100.6367 
 998   0.0000       3.701482       100.7224 
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 1004   0.0000       3.746341       101.9431 
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 1006   0.0000       3.756915       102.2308 
 1007   0.0000       3.759926       102.3128 
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 1023   0.0000       3.814091       103.7867 
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 1028   0.0000       3.840451       104.5040 
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 1035   0.0000       3.858367       104.9915 
 1036   0.0000       3.865300       105.1802 
 1037   0.0000       3.870351       105.3176 
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 1046   0.0000       3.933831       107.0450 
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 1048   0.0000       3.953819       107.5889 
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 1055   0.0000       3.985679       108.4559 
 1056   0.0000       3.991088       108.6030 
 1057   0.0000       3.995206       108.7151 
 1058   0.0000       4.000222       108.8516 
 1059   0.0000       4.002280       108.9076 
 1060   0.0000       4.011355       109.1545 
 1061   0.0000       4.013390       109.2099 
 1062   0.0000       4.020082       109.3920 
 1063   0.0000       4.027035       109.5812 
 1064   0.0000       4.048812       110.1738 
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 1066   0.0000       4.054736       110.3350 
 1067   0.0000       4.063307       110.5682 
 1068   0.0000       4.064129       110.5906 
 1069   0.0000       4.072485       110.8179 
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 1073   0.0000       4.107925       111.7823 
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 1075   0.0000       4.121142       112.1420 
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 1077   0.0000       4.136898       112.5707 
 1078   0.0000       4.142670       112.7278 
 1079   0.0000       4.148758       112.8934 
 1080   0.0000       4.153405       113.0199 
 1081   0.0000       4.158997       113.1721 
 1082   0.0000       4.170938       113.4970 
 1083   0.0000       4.180723       113.7633 
 1084   0.0000       4.183786       113.8466 
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 1086   0.0000       4.187624       113.9511 
 1087   0.0000       4.191649       114.0606 
 1088   0.0000       4.197369       114.2162 
 1089   0.0000       4.197974       114.2327 
 1090   0.0000       4.201693       114.3339 
 1091   0.0000       4.206545       114.4659 
 1092   0.0000       4.214665       114.6869 
 1093   0.0000       4.217990       114.7773 
 1094   0.0000       4.225937       114.9936 
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 1097   0.0000       4.235648       115.2578 
 1098   0.0000       4.238181       115.3268 
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 1117   0.0000       4.317571       117.4871 
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 1120   0.0000       4.337128       118.0192 
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 1122   0.0000       4.348047       118.3164 
 1123   0.0000       4.358275       118.5947 
 1124   0.0000       4.368565       118.8747 
 1125   0.0000       4.371519       118.9551 
 1126   0.0000       4.375202       119.0553 
 1127   0.0000       4.379731       119.1785 
 1128   0.0000       4.383958       119.2936 
 1129   0.0000       4.389180       119.4357 
 1130   0.0000       4.395325       119.6029 
 1131   0.0000       4.402963       119.8107 
 1132   0.0000       4.412436       120.0685 
 1133   0.0000       4.417811       120.2148 
 1134   0.0000       4.422149       120.3328 
 1135   0.0000       4.427232       120.4711 
 1136   0.0000       4.430544       120.5612 
 1137   0.0000       4.445656       120.9725 
 1138   0.0000       4.446886       121.0059 
 1139   0.0000       4.450254       121.0976 
 1140   0.0000       4.458420       121.3198 
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 1147   0.0000       4.501355       122.4881 
 1148   0.0000       4.513042       122.8061 
 1149   0.0000       4.515954       122.8853 
 1150   0.0000       4.517858       122.9372 
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 1153   0.0000       4.538049       123.4866 
 1154   0.0000       4.541421       123.5784 
 1155   0.0000       4.553356       123.9031 
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 1157   0.0000       4.559144       124.0606 
 1158   0.0000       4.572367       124.4204 
 1159   0.0000       4.574530       124.4793 
 1160   0.0000       4.580116       124.6313 
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 1163   0.0000       4.602074       125.2288 
 1164   0.0000       4.604399       125.2921 
 1165   0.0000       4.609793       125.4389 
 1166   0.0000       4.611698       125.4907 
 1167   0.0000       4.617354       125.6446 
 1168   0.0000       4.620759       125.7372 
 1169   0.0000       4.627088       125.9095 
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 1176   0.0000       4.694814       127.7524 
 1177   0.0000       4.699714       127.8857 
 1178   0.0000       4.706022       128.0574 
 1179   0.0000       4.711385       128.2033 
 1180   0.0000       4.713354       128.2569 
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 1182   0.0000       4.731292       128.7450 
 1183   0.0000       4.742921       129.0614 
 1184   0.0000       4.747609       129.1890 
 1185   0.0000       4.756773       129.4384 
 1186   0.0000       4.778870       130.0397 
 1187   0.0000       4.788549       130.3030 
 1188   0.0000       4.790218       130.3485 
 1189   0.0000       4.799191       130.5926 
 1190   0.0000       4.801325       130.6507 
 1191   0.0000       4.804701       130.7426 
 1192   0.0000       4.816108       131.0530 
 1193   0.0000       4.819899       131.1561 
 1194   0.0000       4.828141       131.3804 
 1195   0.0000       4.830751       131.4514 
 1196   0.0000       4.835210       131.5728 
 1197   0.0000       4.842816       131.7797 
 1198   0.0000       4.848289       131.9287 
 1199   0.0000       4.854211       132.0898 
 1200   0.0000       4.865005       132.3835 
 1201   0.0000       4.867389       132.4484 
 1202   0.0000       4.876618       132.6995 
 1203   0.0000       4.894362       133.1824 
 1204   0.0000       4.900102       133.3385 
 1205   0.0000       4.904496       133.4581 
 1206   0.0000       4.918870       133.8492 
 1207   0.0000       4.969767       135.2342 
 1208   0.0000       4.970630       135.2577 
 1209   0.0000       4.977540       135.4457 
 1210   0.0000       4.986162       135.6804 
 1211   0.0000       4.992328       135.8482 
 1212   0.0000       4.995005       135.9210 
 1213   0.0000       5.028460       136.8313 
 1214   0.0000       5.033946       136.9806 
 1215   0.0000       5.049509       137.4041 
 1216   0.0000       5.050481       137.4306 
 1217   0.0000       5.069698       137.9535 
 1218   0.0000       5.078670       138.1976 
 1219   0.0000       5.148760       140.1049 
 1220   0.0000       5.153561       140.2355 
 1221   0.0000       5.158602       140.3727 
 1222   0.0000       5.162313       140.4737 
 1223   0.0000       5.170767       140.7037 
 1224   0.0000       5.179532       140.9422 
 1225   0.0000       5.199238       141.4785 
 1226   0.0000       5.207775       141.7108 
 1227   0.0000       5.221807       142.0926 
 1228   0.0000       5.230903       142.3401 
 1229   0.0000       5.234062       142.4261 
 1230   0.0000       5.237363       142.5159 
 1231   0.0000       5.242144       142.6460 
 1232   0.0000       5.243726       142.6890 
 1233   0.0000       5.248631       142.8225 
 1234   0.0000       5.252694       142.9331 
 1235   0.0000       5.256672       143.0413 
 1236   0.0000       5.263345       143.2229 
 1237   0.0000       5.277869       143.6181 
 1238   0.0000       5.279296       143.6570 
 1239   0.0000       5.285971       143.8386 
 1240   0.0000       5.295365       144.0942 
 1241   0.0000       5.303193       144.3072 
 1242   0.0000       5.311666       144.5378 
 1243   0.0000       5.313732       144.5940 
 1244   0.0000       5.316753       144.6762 
 1245   0.0000       5.327629       144.9722 
 1246   0.0000       5.345990       145.4718 
 1247   0.0000       5.352675       145.6537 
 1248   0.0000       5.355993       145.7440 
 1249   0.0000       5.366624       146.0333 
 1250   0.0000       5.392011       146.7241 
 1251   0.0000       5.396276       146.8401 
 1252   0.0000       5.406258       147.1117 
 1253   0.0000       5.406832       147.1274 
 1254   0.0000       5.408612       147.1758 
 1255   0.0000       5.414925       147.3476 
 1256   0.0000       5.429265       147.7378 
 1257   0.0000       5.434697       147.8856 
 1258   0.0000       5.447779       148.2416 
 1259   0.0000       5.455686       148.4568 
 1260   0.0000      23.232922       632.1999 
 1261   0.0000      23.276651       633.3899 
 1262   0.0000      23.303733       634.1268 
 1263   0.0000      23.331399       634.8796 
 1264   0.0000      23.352827       635.4627 
 1265   0.0000      23.438506       637.7942 
 1266   0.0000      23.487080       639.1159 
 1267   0.0000      23.495339       639.3407 
 1268   0.0000      23.502128       639.5254 
 1269   0.0000      23.549495       640.8143 
 1270   0.0000      23.553049       640.9110 
 1271   0.0000      23.566073       641.2654 
 1272   0.0000      23.579906       641.6418 
 1273   0.0000      23.588954       641.8881 
 1274   0.0000      23.591688       641.9625 
 1275   0.0000      23.608724       642.4260 
 1276   0.0000      23.623401       642.8254 
 1277   0.0000      23.642837       643.3543 
 1278   0.0000      23.648593       643.5109 
 1279   0.0000      23.653112       643.6339 
 1280   0.0000      23.655326       643.6942 
 1281   0.0000      23.663263       643.9101 
 1282   0.0000      23.671191       644.1258 
 1283   0.0000      23.686298       644.5369 
 1284   0.0000      23.708459       645.1400 
 1285   0.0000      23.735680       645.8807 
 1286   0.0000      23.742523       646.0669 
 1287   0.0000      23.745958       646.1604 
 1288   0.0000      23.801290       647.6660 
 1289   0.0000      23.853074       649.0751 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.191747
   1 C :   -0.129212
   2 C :   -0.160923
   3 C :   -0.192900
   4 C :   -0.137905
   5 H :    0.081014
   6 H :    0.085306
   7 H :    0.092814
   8 H :    0.064527
   9 H :    0.071192
  10 H :    0.077068
  11 H :    0.076772
  12 H :    0.092071
  13 H :    0.089262
  14 H :    0.085738
  15 C :   -0.117214
  16 C :   -0.193919
  17 C :   -0.152483
  18 C :   -0.171483
  19 C :   -0.169676
  20 H :    0.091834
  21 H :    0.071959
  22 H :    0.090080
  23 H :    0.080621
  24 H :    0.076746
  25 H :    0.071569
  26 H :    0.089635
  27 H :    0.078841
  28 H :    0.083920
  29 H :    0.070669
  30 C :   -0.198054
  31 C :   -0.178012
  32 C :   -0.176878
  33 C :   -0.145750
  34 C :   -0.180502
  35 H :    0.077404
  36 H :    0.104330
  37 H :    0.083215
  38 H :    0.098531
  39 H :    0.081369
  40 H :    0.093706
  41 H :    0.078412
  42 H :    0.093147
  43 H :    0.089247
  44 H :    0.081410
  45 C :   -0.137613
  46 C :   -0.199044
  47 C :   -0.118042
  48 C :   -0.132684
  49 C :   -0.175012
  50 H :    0.084547
  51 H :    0.072709
  52 H :    0.065273
  53 H :    0.074843
  54 H :    0.089649
  55 H :    0.079524
  56 H :    0.030549
  57 H :    0.090801
  58 H :    0.073523
  59 H :    0.090989
  60 C :   -0.193105
  61 C :   -0.186580
  62 C :   -0.113037
  63 C :   -0.204337
  64 C :   -0.115374
  65 H :    0.070467
  66 H :    0.096913
  67 H :    0.070226
  68 H :    0.084222
  69 H :    0.073514
  70 H :    0.088736
  71 H :    0.080306
  72 H :    0.088465
  73 H :    0.075377
  74 H :    0.084264
  75 C :   -0.158117
  76 C :   -0.124071
  77 C :   -0.161769
  78 C :   -0.224686
  79 C :   -0.186924
  80 H :    0.072692
  81 H :    0.098903
  82 H :    0.077380
  83 H :    0.084274
  84 H :    0.100239
  85 H :    0.082291
  86 H :    0.070211
  87 H :    0.108616
  88 H :    0.086220
  89 H :    0.078919
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.228722
   1 C :   -0.229352
   2 C :   -0.238597
   3 C :   -0.246336
   4 C :   -0.233017
   5 H :    0.119742
   6 H :    0.115904
   7 H :    0.113153
   8 H :    0.115188
   9 H :    0.122393
  10 H :    0.115568
  11 H :    0.121554
  12 H :    0.118426
  13 H :    0.125510
  14 H :    0.112326
  15 C :   -0.238215
  16 C :   -0.237683
  17 C :   -0.253747
  18 C :   -0.229240
  19 C :   -0.256069
  20 H :    0.119121
  21 H :    0.130452
  22 H :    0.122534
  23 H :    0.120171
  24 H :    0.123438
  25 H :    0.117184
  26 H :    0.123481
  27 H :    0.122592
  28 H :    0.115371
  29 H :    0.120256
  30 C :   -0.257422
  31 C :   -0.236361
  32 C :   -0.235556
  33 C :   -0.237168
  34 C :   -0.241839
  35 H :    0.123699
  36 H :    0.121555
  37 H :    0.119405
  38 H :    0.124647
  39 H :    0.126030
  40 H :    0.113169
  41 H :    0.124701
  42 H :    0.115285
  43 H :    0.119808
  44 H :    0.119017
  45 C :   -0.237660
  46 C :   -0.250097
  47 C :   -0.232420
  48 C :   -0.254192
  49 C :   -0.253111
  50 H :    0.125445
  51 H :    0.114135
  52 H :    0.119584
  53 H :    0.125935
  54 H :    0.120396
  55 H :    0.129700
  56 H :    0.125620
  57 H :    0.121252
  58 H :    0.118360
  59 H :    0.126147
  60 C :   -0.244291
  61 C :   -0.245787
  62 C :   -0.233336
  63 C :   -0.246489
  64 C :   -0.239376
  65 H :    0.124739
  66 H :    0.119911
  67 H :    0.117144
  68 H :    0.117001
  69 H :    0.121086
  70 H :    0.117829
  71 H :    0.121211
  72 H :    0.120255
  73 H :    0.130756
  74 H :    0.116826
  75 C :   -0.231454
  76 C :   -0.242989
  77 C :   -0.231921
  78 C :   -0.237137
  79 C :   -0.252439
  80 H :    0.126714
  81 H :    0.122663
  82 H :    0.115328
  83 H :    0.121217
  84 H :    0.115688
  85 H :    0.124342
  86 H :    0.115065
  87 H :    0.120819
  88 H :    0.112097
  89 H :    0.123080

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786005  s :     2.786005
      pz      :     1.011163  p :     3.025337
      px      :     1.003177
      py      :     1.010997
      dz2     :     0.068897  d :     0.380798
      dxz     :     0.106078
      dyz     :     0.063439
      dx2y2   :     0.089752
      dxy     :     0.052632
      f0      :     0.005888  f :     0.036582
      f+1     :     0.004821
      f-1     :     0.005637
      f+2     :     0.004714
      f-2     :     0.006712
      f+3     :     0.003954
      f-3     :     0.004856
  1 C s       :     2.775575  s :     2.775575
      pz      :     1.001693  p :     3.034047
      px      :     1.012249
      py      :     1.020106
      dz2     :     0.085803  d :     0.380566
      dxz     :     0.053595
      dyz     :     0.098846
      dx2y2   :     0.092458
      dxy     :     0.049865
      f0      :     0.005964  f :     0.039164
      f+1     :     0.007972
      f-1     :     0.004921
      f+2     :     0.004561
      f-2     :     0.005932
      f+3     :     0.004078
      f-3     :     0.005734
  2 C s       :     2.780567  s :     2.780567
      pz      :     1.010143  p :     3.023263
      px      :     1.001088
      py      :     1.012031
      dz2     :     0.107502  d :     0.396556
      dxz     :     0.064208
      dyz     :     0.038753
      dx2y2   :     0.078927
      dxy     :     0.107166
      f0      :     0.004611  f :     0.038211
      f+1     :     0.005585
      f-1     :     0.003852
      f+2     :     0.005599
      f-2     :     0.006168
      f+3     :     0.006819
      f-3     :     0.005578
  3 C s       :     2.776250  s :     2.776250
      pz      :     1.017260  p :     3.034432
      px      :     0.993160
      py      :     1.024013
      dz2     :     0.082379  d :     0.396686
      dxz     :     0.111248
      dyz     :     0.057263
      dx2y2   :     0.089940
      dxy     :     0.055857
      f0      :     0.007928  f :     0.038968
      f+1     :     0.006099
      f-1     :     0.004361
      f+2     :     0.004867
      f-2     :     0.006336
      f+3     :     0.004436
      f-3     :     0.004942
  4 C s       :     2.773169  s :     2.773169
      pz      :     1.014963  p :     3.035439
      px      :     1.002393
      py      :     1.018083
      dz2     :     0.084426  d :     0.384736
      dxz     :     0.057228
      dyz     :     0.091938
      dx2y2   :     0.056018
      dxy     :     0.095126
      f0      :     0.005653  f :     0.039673
      f+1     :     0.006003
      f-1     :     0.006223
      f+2     :     0.007241
      f-2     :     0.004203
      f+3     :     0.006325
      f-3     :     0.004027
  5 H s       :     0.826796  s :     0.826796
      pz      :     0.012176  p :     0.053463
      px      :     0.010451
      py      :     0.030836
  6 H s       :     0.818863  s :     0.818863
      pz      :     0.022320  p :     0.065233
      px      :     0.025290
      py      :     0.017623
  7 H s       :     0.823345  s :     0.823345
      pz      :     0.013397  p :     0.063501
      px      :     0.034563
      py      :     0.015541
  8 H s       :     0.823605  s :     0.823605
      pz      :     0.021443  p :     0.061208
      px      :     0.013729
      py      :     0.026036
  9 H s       :     0.821754  s :     0.821754
      pz      :     0.012301  p :     0.055853
      px      :     0.017474
      py      :     0.026078
 10 H s       :     0.823123  s :     0.823123
      pz      :     0.033879  p :     0.061309
      px      :     0.013790
      py      :     0.013639
 11 H s       :     0.818546  s :     0.818546
      pz      :     0.013073  p :     0.059900
      px      :     0.014274
      py      :     0.032553
 12 H s       :     0.823772  s :     0.823772
      pz      :     0.018065  p :     0.057802
      px      :     0.025484
      py      :     0.014253
 13 H s       :     0.816688  s :     0.816688
      pz      :     0.024832  p :     0.057803
      px      :     0.011953
      py      :     0.021018
 14 H s       :     0.824485  s :     0.824485
      pz      :     0.013776  p :     0.063189
      px      :     0.023872
      py      :     0.025541
 15 C s       :     2.766128  s :     2.766128
      pz      :     1.013278  p :     3.025626
      px      :     0.993104
      py      :     1.019245
      dz2     :     0.071488  d :     0.404433
      dxz     :     0.083093
      dyz     :     0.085191
      dx2y2   :     0.075364
      dxy     :     0.089296
      f0      :     0.004362  f :     0.042028
      f+1     :     0.006589
      f-1     :     0.006196
      f+2     :     0.008700
      f-2     :     0.004649
      f+3     :     0.007554
      f-3     :     0.003979
 16 C s       :     2.783607  s :     2.783607
      pz      :     1.018887  p :     3.021349
      px      :     0.986039
      py      :     1.016423
      dz2     :     0.078094  d :     0.393183
      dxz     :     0.106709
      dyz     :     0.056970
      dx2y2   :     0.101053
      dxy     :     0.050357
      f0      :     0.007449  f :     0.039544
      f+1     :     0.005948
      f-1     :     0.005169
      f+2     :     0.004598
      f-2     :     0.006618
      f+3     :     0.004264
      f-3     :     0.005498
 17 C s       :     2.775059  s :     2.775059
      pz      :     1.019910  p :     3.032056
      px      :     0.992264
      py      :     1.019882
      dz2     :     0.090084  d :     0.405384
      dxz     :     0.074414
      dyz     :     0.083091
      dx2y2   :     0.054703
      dxy     :     0.103092
      f0      :     0.005781  f :     0.041247
      f+1     :     0.008117
      f-1     :     0.005291
      f+2     :     0.005768
      f-2     :     0.005250
      f+3     :     0.005882
      f-3     :     0.005158
 18 C s       :     2.785416  s :     2.785416
      pz      :     1.007193  p :     3.020063
      px      :     1.003692
      py      :     1.009178
      dz2     :     0.099060  d :     0.384972
      dxz     :     0.083702
      dyz     :     0.033781
      dx2y2   :     0.101648
      dxy     :     0.066781
      f0      :     0.004247  f :     0.038788
      f+1     :     0.006106
      f-1     :     0.005589
      f+2     :     0.004103
      f-2     :     0.007447
      f+3     :     0.004855
      f-3     :     0.006441
 19 C s       :     2.758213  s :     2.758213
      pz      :     1.015572  p :     3.031369
      px      :     0.993107
      py      :     1.022690
      dz2     :     0.079515  d :     0.422361
      dxz     :     0.103326
      dyz     :     0.079646
      dx2y2   :     0.047842
      dxy     :     0.112032
      f0      :     0.009399  f :     0.044127
      f+1     :     0.006457
      f-1     :     0.003327
      f+2     :     0.007966
      f-2     :     0.006439
      f+3     :     0.005272
      f-3     :     0.005267
 20 H s       :     0.819455  s :     0.819455
      pz      :     0.015517  p :     0.061424
      px      :     0.019242
      py      :     0.026664
 21 H s       :     0.810837  s :     0.810837
      pz      :     0.024585  p :     0.058711
      px      :     0.013432
      py      :     0.020694
 22 H s       :     0.821129  s :     0.821129
      pz      :     0.018247  p :     0.056337
      px      :     0.024619
      py      :     0.013471
 23 H s       :     0.824803  s :     0.824803
      pz      :     0.012379  p :     0.055026
      px      :     0.011563
      py      :     0.031084
 24 H s       :     0.821820  s :     0.821820
      pz      :     0.011890  p :     0.054741
      px      :     0.021939
      py      :     0.020913
 25 H s       :     0.822248  s :     0.822248
      pz      :     0.026086  p :     0.060567
      px      :     0.014821
      py      :     0.019660
 26 H s       :     0.822197  s :     0.822197
      pz      :     0.011170  p :     0.054323
      px      :     0.010498
      py      :     0.032654
 27 H s       :     0.819723  s :     0.819723
      pz      :     0.029974  p :     0.057685
      px      :     0.014032
      py      :     0.013679
 28 H s       :     0.821276  s :     0.821276
      pz      :     0.016517  p :     0.063352
      px      :     0.020146
      py      :     0.026689
 29 H s       :     0.820890  s :     0.820890
      pz      :     0.016862  p :     0.058854
      px      :     0.022330
      py      :     0.019662
 30 C s       :     2.793577  s :     2.793577
      pz      :     1.013498  p :     3.034488
      px      :     1.015886
      py      :     1.005104
      dz2     :     0.103639  d :     0.390998
      dxz     :     0.067281
      dyz     :     0.081612
      dx2y2   :     0.078594
      dxy     :     0.059872
      f0      :     0.005776  f :     0.038360
      f+1     :     0.007462
      f-1     :     0.008125
      f+2     :     0.004336
      f-2     :     0.006043
      f+3     :     0.004361
      f-3     :     0.002257
 31 C s       :     2.802418  s :     2.802418
      pz      :     0.998546  p :     3.027456
      px      :     1.016963
      py      :     1.011947
      dz2     :     0.051890  d :     0.371558
      dxz     :     0.105690
      dyz     :     0.086292
      dx2y2   :     0.052401
      dxy     :     0.075285
      f0      :     0.005330  f :     0.034929
      f+1     :     0.004671
      f-1     :     0.006249
      f+2     :     0.004580
      f-2     :     0.004961
      f+3     :     0.002668
      f-3     :     0.006472
 32 C s       :     2.794350  s :     2.794350
      pz      :     1.011166  p :     3.029727
      px      :     1.020102
      py      :     0.998459
      dz2     :     0.100056  d :     0.374520
      dxz     :     0.060808
      dyz     :     0.081763
      dx2y2   :     0.060425
      dxy     :     0.071468
      f0      :     0.005871  f :     0.036960
      f+1     :     0.007351
      f-1     :     0.008123
      f+2     :     0.004391
      f-2     :     0.004684
      f+3     :     0.004353
      f-3     :     0.002187
 33 C s       :     2.786811  s :     2.786811
      pz      :     1.011631  p :     3.032199
      px      :     1.007675
      py      :     1.012893
      dz2     :     0.082594  d :     0.380586
      dxz     :     0.069917
      dyz     :     0.097339
      dx2y2   :     0.061168
      dxy     :     0.069567
      f0      :     0.007819  f :     0.037572
      f+1     :     0.006785
      f-1     :     0.004760
      f+2     :     0.004129
      f-2     :     0.005649
      f+3     :     0.003721
      f-3     :     0.004709
 34 C s       :     2.792601  s :     2.792601
      pz      :     1.007128  p :     3.028042
      px      :     1.008453
      py      :     1.012462
      dz2     :     0.072703  d :     0.384327
      dxz     :     0.074798
      dyz     :     0.102121
      dx2y2   :     0.070189
      dxy     :     0.064515
      f0      :     0.008490  f :     0.036869
      f+1     :     0.005146
      f-1     :     0.004461
      f+2     :     0.006203
      f-2     :     0.004621
      f+3     :     0.003759
      f-3     :     0.004190
 35 H s       :     0.822141  s :     0.822141
      pz      :     0.011157  p :     0.054160
      px      :     0.015473
      py      :     0.027530
 36 H s       :     0.823625  s :     0.823625
      pz      :     0.010532  p :     0.054820
      px      :     0.031757
      py      :     0.012530
 37 H s       :     0.821828  s :     0.821828
      pz      :     0.020491  p :     0.058766
      px      :     0.021998
      py      :     0.016277
 38 H s       :     0.822969  s :     0.822969
      pz      :     0.018562  p :     0.052384
      px      :     0.021033
      py      :     0.012789
 39 H s       :     0.822153  s :     0.822153
      pz      :     0.010375  p :     0.051817
      px      :     0.016476
      py      :     0.024966
 40 H s       :     0.823050  s :     0.823050
      pz      :     0.014505  p :     0.063781
      px      :     0.034822
      py      :     0.014454
 41 H s       :     0.817058  s :     0.817058
      pz      :     0.020332  p :     0.058241
      px      :     0.014659
      py      :     0.023250
 42 H s       :     0.823129  s :     0.823129
      pz      :     0.014802  p :     0.061586
      px      :     0.030842
      py      :     0.015943
 43 H s       :     0.824190  s :     0.824190
      pz      :     0.014286  p :     0.056003
      px      :     0.028063
      py      :     0.013654
 44 H s       :     0.821463  s :     0.821463
      pz      :     0.019126  p :     0.059520
      px      :     0.013043
      py      :     0.027351
 45 C s       :     2.754583  s :     2.754583
      pz      :     0.999747  p :     3.025344
      px      :     1.016553
      py      :     1.009044
      dz2     :     0.084495  d :     0.411497
      dxz     :     0.072197
      dyz     :     0.094865
      dx2y2   :     0.064713
      dxy     :     0.095227
      f0      :     0.008102  f :     0.046237
      f+1     :     0.007787
      f-1     :     0.005398
      f+2     :     0.008468
      f-2     :     0.003471
      f+3     :     0.008961
      f-3     :     0.004050
 46 C s       :     2.763922  s :     2.763922
      pz      :     0.994003  p :     3.026023
      px      :     1.015447
      py      :     1.016573
      dz2     :     0.083571  d :     0.416627
      dxz     :     0.115943
      dyz     :     0.049675
      dx2y2   :     0.101198
      dxy     :     0.066240
      f0      :     0.006245  f :     0.043525
      f+1     :     0.006135
      f-1     :     0.005659
      f+2     :     0.004114
      f-2     :     0.008883
      f+3     :     0.005805
      f-3     :     0.006684
 47 C s       :     2.769685  s :     2.769685
      pz      :     1.002628  p :     3.010766
      px      :     0.999769
      py      :     1.008368
      dz2     :     0.094066  d :     0.410039
      dxz     :     0.101828
      dyz     :     0.070940
      dx2y2   :     0.039988
      dxy     :     0.103218
      f0      :     0.008132  f :     0.041930
      f+1     :     0.008371
      f-1     :     0.003662
      f+2     :     0.007538
      f-2     :     0.006142
      f+3     :     0.005094
      f-3     :     0.002991
 48 C s       :     2.753746  s :     2.753746
      pz      :     1.000813  p :     3.021063
      px      :     1.018483
      py      :     1.001767
      dz2     :     0.055447  d :     0.432767
      dxz     :     0.104518
      dyz     :     0.122804
      dx2y2   :     0.080083
      dxy     :     0.069915
      f0      :     0.006369  f :     0.046615
      f+1     :     0.013111
      f-1     :     0.002697
      f+2     :     0.006768
      f-2     :     0.006826
      f+3     :     0.006322
      f-3     :     0.004521
 49 C s       :     2.743879  s :     2.743879
      pz      :     1.008604  p :     3.022110
      px      :     1.004291
      py      :     1.009215
      dz2     :     0.110029  d :     0.440892
      dxz     :     0.111288
      dyz     :     0.072457
      dx2y2   :     0.096492
      dxy     :     0.050626
      f0      :     0.008696  f :     0.046231
      f+1     :     0.008163
      f-1     :     0.006549
      f+2     :     0.005164
      f-2     :     0.009211
      f+3     :     0.003119
      f-3     :     0.005329
 50 H s       :     0.818623  s :     0.818623
      pz      :     0.022419  p :     0.055932
      px      :     0.011884
      py      :     0.021629
 51 H s       :     0.820397  s :     0.820397
      pz      :     0.014157  p :     0.065469
      px      :     0.022497
      py      :     0.028815
 52 H s       :     0.818087  s :     0.818087
      pz      :     0.013959  p :     0.062329
      px      :     0.013472
      py      :     0.034897
 53 H s       :     0.817551  s :     0.817551
      pz      :     0.024047  p :     0.056514
      px      :     0.016890
      py      :     0.015577
 54 H s       :     0.821773  s :     0.821773
      pz      :     0.016443  p :     0.057831
      px      :     0.020787
      py      :     0.020602
 55 H s       :     0.814728  s :     0.814728
      pz      :     0.012388  p :     0.055572
      px      :     0.016410
      py      :     0.026774
 56 H s       :     0.823500  s :     0.823500
      pz      :     0.017133  p :     0.050879
      px      :     0.011260
      py      :     0.022487
 57 H s       :     0.815992  s :     0.815992
      pz      :     0.019889  p :     0.062756
      px      :     0.015810
      py      :     0.027056
 58 H s       :     0.816631  s :     0.816631
      pz      :     0.018089  p :     0.065009
      px      :     0.028859
      py      :     0.018062
 59 H s       :     0.815041  s :     0.815041
      pz      :     0.013310  p :     0.058812
      px      :     0.014129
      py      :     0.031372
 60 C s       :     2.780526  s :     2.780526
      pz      :     1.019326  p :     3.026088
      px      :     1.000925
      py      :     1.005838
      dz2     :     0.073507  d :     0.398148
      dxz     :     0.060914
      dyz     :     0.101684
      dx2y2   :     0.117414
      dxy     :     0.044630
      f0      :     0.007005  f :     0.039529
      f+1     :     0.004982
      f-1     :     0.004700
      f+2     :     0.005771
      f-2     :     0.006767
      f+3     :     0.006073
      f-3     :     0.004229
 61 C s       :     2.769201  s :     2.769201
      pz      :     1.008506  p :     3.025293
      px      :     1.009189
      py      :     1.007598
      dz2     :     0.083729  d :     0.409539
      dxz     :     0.101870
      dyz     :     0.067422
      dx2y2   :     0.089412
      dxy     :     0.067107
      f0      :     0.005225  f :     0.041754
      f+1     :     0.006990
      f-1     :     0.005332
      f+2     :     0.003856
      f-2     :     0.009284
      f+3     :     0.006229
      f-3     :     0.004839
 62 C s       :     2.763282  s :     2.763282
      pz      :     1.011331  p :     3.025956
      px      :     1.002508
      py      :     1.012117
      dz2     :     0.077094  d :     0.402741
      dxz     :     0.077003
      dyz     :     0.078712
      dx2y2   :     0.064359
      dxy     :     0.105573
      f0      :     0.004219  f :     0.041357
      f+1     :     0.006102
      f-1     :     0.006727
      f+2     :     0.005675
      f-2     :     0.005884
      f+3     :     0.006343
      f-3     :     0.006408
 63 C s       :     2.760286  s :     2.760286
      pz      :     1.016309  p :     3.033310
      px      :     1.015040
      py      :     1.001961
      dz2     :     0.061163  d :     0.410219
      dxz     :     0.105019
      dyz     :     0.073151
      dx2y2   :     0.105664
      dxy     :     0.065221
      f0      :     0.005117  f :     0.042675
      f+1     :     0.007988
      f-1     :     0.004569
      f+2     :     0.006639
      f-2     :     0.004282
      f+3     :     0.005294
      f-3     :     0.008785
 64 C s       :     2.771807  s :     2.771807
      pz      :     1.013978  p :     3.018509
      px      :     1.006940
      py      :     0.997591
      dz2     :     0.106700  d :     0.407079
      dxz     :     0.057322
      dyz     :     0.049327
      dx2y2   :     0.077532
      dxy     :     0.116197
      f0      :     0.005196  f :     0.041981
      f+1     :     0.004037
      f-1     :     0.004487
      f+2     :     0.007921
      f-2     :     0.006885
      f+3     :     0.007056
      f-3     :     0.006400
 65 H s       :     0.817215  s :     0.817215
      pz      :     0.018343  p :     0.058046
      px      :     0.013116
      py      :     0.026587
 66 H s       :     0.824218  s :     0.824218
      pz      :     0.012265  p :     0.055871
      px      :     0.032603
      py      :     0.011003
 67 H s       :     0.821740  s :     0.821740
      pz      :     0.027149  p :     0.061116
      px      :     0.016502
      py      :     0.017465
 68 H s       :     0.824505  s :     0.824505
      pz      :     0.013355  p :     0.058494
      px      :     0.012892
      py      :     0.032247
 69 H s       :     0.815111  s :     0.815111
      pz      :     0.029501  p :     0.063803
      px      :     0.016053
      py      :     0.018248
 70 H s       :     0.821994  s :     0.821994
      pz      :     0.014083  p :     0.060177
      px      :     0.025156
      py      :     0.020938
 71 H s       :     0.817239  s :     0.817239
      pz      :     0.017540  p :     0.061550
      px      :     0.013751
      py      :     0.030259
 72 H s       :     0.819891  s :     0.819891
      pz      :     0.024593  p :     0.059855
      px      :     0.021010
      py      :     0.014252
 73 H s       :     0.820063  s :     0.820063
      pz      :     0.010853  p :     0.049181
      px      :     0.018078
      py      :     0.020250
 74 H s       :     0.819298  s :     0.819298
      pz      :     0.035429  p :     0.063876
      px      :     0.014108
      py      :     0.014339
 75 C s       :     2.798698  s :     2.798698
      pz      :     1.006917  p :     3.020189
      px      :     1.002102
      py      :     1.011170
      dz2     :     0.078020  d :     0.375725
      dxz     :     0.083312
      dyz     :     0.084060
      dx2y2   :     0.065239
      dxy     :     0.065093
      f0      :     0.007563  f :     0.036842
      f+1     :     0.005599
      f-1     :     0.005728
      f+2     :     0.003213
      f-2     :     0.005649
      f+3     :     0.004111
      f-3     :     0.004980
 76 C s       :     2.776290  s :     2.776290
      pz      :     1.011879  p :     3.036193
      px      :     1.011922
      py      :     1.012392
      dz2     :     0.088162  d :     0.390806
      dxz     :     0.097636
      dyz     :     0.045307
      dx2y2   :     0.062483
      dxy     :     0.097218
      f0      :     0.005525  f :     0.039699
      f+1     :     0.006500
      f-1     :     0.005618
      f+2     :     0.005823
      f-2     :     0.005834
      f+3     :     0.005692
      f-3     :     0.004708
 77 C s       :     2.793594  s :     2.793594
      pz      :     1.000516  p :     3.024082
      px      :     1.012608
      py      :     1.010958
      dz2     :     0.095702  d :     0.378505
      dxz     :     0.074443
      dyz     :     0.078446
      dx2y2   :     0.065321
      dxy     :     0.064593
      f0      :     0.007929  f :     0.035740
      f+1     :     0.005104
      f-1     :     0.004686
      f+2     :     0.004379
      f-2     :     0.006781
      f+3     :     0.002255
      f-3     :     0.004606
 78 C s       :     2.808886  s :     2.808886
      pz      :     0.996919  p :     3.043533
      px      :     1.022154
      py      :     1.024460
      dz2     :     0.059000  d :     0.351699
      dxz     :     0.077506
      dyz     :     0.093771
      dx2y2   :     0.048334
      dxy     :     0.073088
      f0      :     0.004126  f :     0.033019
      f+1     :     0.005634
      f-1     :     0.005499
      f+2     :     0.005112
      f-2     :     0.004450
      f+3     :     0.005409
      f-3     :     0.002789
 79 C s       :     2.785719  s :     2.785719
      pz      :     1.010355  p :     3.040186
      px      :     1.014760
      py      :     1.015072
      dz2     :     0.100094  d :     0.389120
      dxz     :     0.089769
      dyz     :     0.062154
      dx2y2   :     0.100092
      dxy     :     0.037011
      f0      :     0.005691  f :     0.037413
      f+1     :     0.007031
      f-1     :     0.007994
      f+2     :     0.004401
      f-2     :     0.004386
      f+3     :     0.003353
      f-3     :     0.004558
 80 H s       :     0.816127  s :     0.816127
      pz      :     0.015415  p :     0.057159
      px      :     0.018916
      py      :     0.022828
 81 H s       :     0.823617  s :     0.823617
      pz      :     0.013702  p :     0.053719
      px      :     0.029443
      py      :     0.010575
 82 H s       :     0.821473  s :     0.821473
      pz      :     0.013493  p :     0.063199
      px      :     0.021071
      py      :     0.028635
 83 H s       :     0.817918  s :     0.817918
      pz      :     0.026576  p :     0.060865
      px      :     0.021368
      py      :     0.012922
 84 H s       :     0.823986  s :     0.823986
      pz      :     0.014013  p :     0.060326
      px      :     0.014638
      py      :     0.031676
 85 H s       :     0.818417  s :     0.818417
      pz      :     0.012563  p :     0.057240
      px      :     0.027752
      py      :     0.016925
 86 H s       :     0.826866  s :     0.826866
      pz      :     0.025978  p :     0.058070
      px      :     0.014577
      py      :     0.017515
 87 H s       :     0.820768  s :     0.820768
      pz      :     0.017012  p :     0.058413
      px      :     0.017711
      py      :     0.023690
 88 H s       :     0.825999  s :     0.825999
      pz      :     0.015355  p :     0.061905
      px      :     0.031624
      py      :     0.014926
 89 H s       :     0.819730  s :     0.819730
      pz      :     0.012228  p :     0.057190
      px      :     0.012216
      py      :     0.032746


                      *****************************
                      * 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      6.1917     6.0000    -0.1917     3.9029     3.9029     0.0000
  1 C      6.1292     6.0000    -0.1292     3.8901     3.8901     0.0000
  2 C      6.1609     6.0000    -0.1609     3.8947     3.8947     0.0000
  3 C      6.1929     6.0000    -0.1929     3.8959     3.8959     0.0000
  4 C      6.1379     6.0000    -0.1379     3.9177     3.9177     0.0000
  5 H      0.9190     1.0000     0.0810     0.9734     0.9734     0.0000
  6 H      0.9147     1.0000     0.0853     0.9773     0.9773     0.0000
  7 H      0.9072     1.0000     0.0928     0.9813     0.9813     0.0000
  8 H      0.9355     1.0000     0.0645     0.9826     0.9826     0.0000
  9 H      0.9288     1.0000     0.0712     0.9832     0.9832     0.0000
 10 H      0.9229     1.0000     0.0771     0.9809     0.9809     0.0000
 11 H      0.9232     1.0000     0.0768     0.9805     0.9805     0.0000
 12 H      0.9079     1.0000     0.0921     0.9702     0.9702     0.0000
 13 H      0.9107     1.0000     0.0893     0.9749     0.9749     0.0000
 14 H      0.9143     1.0000     0.0857     0.9764     0.9764     0.0000
 15 C      6.1172     6.0000    -0.1172     3.8787     3.8787     0.0000
 16 C      6.1939     6.0000    -0.1939     3.9055     3.9055     0.0000
 17 C      6.1525     6.0000    -0.1525     3.8469     3.8469     0.0000
 18 C      6.1715     6.0000    -0.1715     3.8946     3.8946     0.0000
 19 C      6.1697     6.0000    -0.1697     3.8989     3.8989     0.0000
 20 H      0.9082     1.0000     0.0918     0.9762     0.9762     0.0000
 21 H      0.9280     1.0000     0.0720     0.9783     0.9783     0.0000
 22 H      0.9099     1.0000     0.0901     0.9724     0.9724    -0.0000
 23 H      0.9194     1.0000     0.0806     0.9732     0.9732     0.0000
 24 H      0.9233     1.0000     0.0767     0.9742     0.9742     0.0000
 25 H      0.9284     1.0000     0.0716     0.9800     0.9800     0.0000
 26 H      0.9104     1.0000     0.0896     0.9729     0.9729     0.0000
 27 H      0.9212     1.0000     0.0788     0.9782     0.9782     0.0000
 28 H      0.9161     1.0000     0.0839     0.9757     0.9757    -0.0000
 29 H      0.9293     1.0000     0.0707     0.9737     0.9737    -0.0000
 30 C      6.1981     6.0000    -0.1981     3.8532     3.8532    -0.0000
 31 C      6.1780     6.0000    -0.1780     3.8876     3.8876     0.0000
 32 C      6.1769     6.0000    -0.1769     3.8989     3.8989    -0.0000
 33 C      6.1458     6.0000    -0.1458     3.8877     3.8877     0.0000
 34 C      6.1805     6.0000    -0.1805     3.8841     3.8841    -0.0000
 35 H      0.9226     1.0000     0.0774     0.9713     0.9713    -0.0000
 36 H      0.8957     1.0000     0.1043     0.9658     0.9658     0.0000
 37 H      0.9168     1.0000     0.0832     0.9776     0.9776     0.0000
 38 H      0.9015     1.0000     0.0985     0.9705     0.9705     0.0000
 39 H      0.9186     1.0000     0.0814     0.9726     0.9726     0.0000
 40 H      0.9063     1.0000     0.0937     0.9789     0.9789     0.0000
 41 H      0.9216     1.0000     0.0784     0.9781     0.9781     0.0000
 42 H      0.9069     1.0000     0.0931     0.9742     0.9742     0.0000
 43 H      0.9108     1.0000     0.0892     0.9725     0.9725    -0.0000
 44 H      0.9186     1.0000     0.0814     0.9754     0.9754     0.0000
 45 C      6.1376     6.0000    -0.1376     3.9016     3.9016     0.0000
 46 C      6.1990     6.0000    -0.1990     3.8838     3.8838     0.0000
 47 C      6.1180     6.0000    -0.1180     3.9023     3.9023     0.0000
 48 C      6.1327     6.0000    -0.1327     3.8776     3.8776    -0.0000
 49 C      6.1750     6.0000    -0.1750     3.9371     3.9371     0.0000
 50 H      0.9155     1.0000     0.0845     0.9756     0.9756     0.0000
 51 H      0.9273     1.0000     0.0727     0.9784     0.9784     0.0000
 52 H      0.9347     1.0000     0.0653     0.9874     0.9874     0.0000
 53 H      0.9252     1.0000     0.0748     0.9699     0.9699     0.0000
 54 H      0.9104     1.0000     0.0896     0.9779     0.9779     0.0000
 55 H      0.9205     1.0000     0.0795     0.9770     0.9770    -0.0000
 56 H      0.9695     1.0000     0.0305     0.9818     0.9818     0.0000
 57 H      0.9092     1.0000     0.0908     0.9783     0.9783     0.0000
 58 H      0.9265     1.0000     0.0735     0.9763     0.9763     0.0000
 59 H      0.9090     1.0000     0.0910     0.9717     0.9717    -0.0000
 60 C      6.1931     6.0000    -0.1931     3.8937     3.8937     0.0000
 61 C      6.1866     6.0000    -0.1866     3.8979     3.8979     0.0000
 62 C      6.1130     6.0000    -0.1130     3.8939     3.8939    -0.0000
 63 C      6.2043     6.0000    -0.2043     3.9295     3.9295     0.0000
 64 C      6.1154     6.0000    -0.1154     3.8945     3.8945    -0.0000
 65 H      0.9295     1.0000     0.0705     0.9771     0.9771    -0.0000
 66 H      0.9031     1.0000     0.0969     0.9739     0.9739     0.0000
 67 H      0.9298     1.0000     0.0702     0.9749     0.9749     0.0000
 68 H      0.9158     1.0000     0.0842     0.9759     0.9759     0.0000
 69 H      0.9265     1.0000     0.0735     0.9791     0.9791    -0.0000
 70 H      0.9113     1.0000     0.0887     0.9745     0.9745    -0.0000
 71 H      0.9197     1.0000     0.0803     0.9726     0.9726     0.0000
 72 H      0.9115     1.0000     0.0885     0.9767     0.9767     0.0000
 73 H      0.9246     1.0000     0.0754     0.9756     0.9756    -0.0000
 74 H      0.9157     1.0000     0.0843     0.9762     0.9762     0.0000
 75 C      6.1581     6.0000    -0.1581     3.9101     3.9101    -0.0000
 76 C      6.1241     6.0000    -0.1241     3.9059     3.9059    -0.0000
 77 C      6.1618     6.0000    -0.1618     3.8867     3.8867     0.0000
 78 C      6.2247     6.0000    -0.2247     3.8474     3.8474     0.0000
 79 C      6.1869     6.0000    -0.1869     3.8709     3.8709     0.0000
 80 H      0.9273     1.0000     0.0727     0.9784     0.9784     0.0000
 81 H      0.9011     1.0000     0.0989     0.9749     0.9749    -0.0000
 82 H      0.9226     1.0000     0.0774     0.9796     0.9796    -0.0000
 83 H      0.9157     1.0000     0.0843     0.9793     0.9793    -0.0000
 84 H      0.8998     1.0000     0.1002     0.9728     0.9728    -0.0000
 85 H      0.9177     1.0000     0.0823     0.9746     0.9746    -0.0000
 86 H      0.9298     1.0000     0.0702     0.9817     0.9817     0.0000
 87 H      0.8914     1.0000     0.1086     0.9656     0.9656     0.0000
 88 H      0.9138     1.0000     0.0862     0.9720     0.9720     0.0000
 89 H      0.9211     1.0000     0.0789     0.9743     0.9743     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9669 B(  0-C ,  4-C ) :   0.9762 B(  0-C ,  5-H ) :   0.9905 
B(  0-C ,  6-H ) :   0.9953 B(  1-C ,  2-C ) :   0.9699 B(  1-C ,  7-H ) :   0.9918 
B(  1-C ,  8-H ) :   0.9948 B(  2-C ,  3-C ) :   0.9689 B(  2-C ,  9-H ) :   0.9985 
B(  2-C , 10-H ) :   0.9932 B(  3-C ,  4-C ) :   0.9694 B(  3-C , 11-H ) :   0.9996 
B(  3-C , 12-H ) :   0.9895 B(  4-C , 13-H ) :   0.9913 B(  4-C , 14-H ) :   0.9927 
B( 15-C , 16-C ) :   0.9745 B( 15-C , 19-C ) :   0.9638 B( 15-C , 20-H ) :   0.9869 
B( 15-C , 21-H ) :   0.9958 B( 16-C , 17-C ) :   0.9518 B( 16-C , 22-H ) :   0.9949 
B( 16-C , 23-H ) :   0.9935 B( 17-C , 18-C ) :   0.9593 B( 17-C , 24-H ) :   0.9971 
B( 17-C , 25-H ) :   0.9958 B( 18-C , 19-C ) :   0.9750 B( 18-C , 26-H ) :   0.9878 
B( 18-C , 27-H ) :   0.9953 B( 19-C , 28-H ) :   0.9952 B( 19-C , 29-H ) :   0.9952 
B( 30-C , 31-C ) :   0.9603 B( 30-C , 34-C ) :   0.9542 B( 30-C , 35-H ) :   0.9986 
B( 30-C , 36-H ) :   0.9825 B( 31-C , 32-C ) :   0.9763 B( 31-C , 37-H ) :   0.9911 
B( 31-C , 38-H ) :   0.9844 B( 32-C , 33-C ) :   0.9709 B( 32-C , 39-H ) :   0.9908 
B( 32-C , 40-H ) :   0.9900 B( 33-C , 34-C ) :   0.9798 B( 33-C , 41-H ) :   0.9904 
B( 33-C , 42-H ) :   0.9839 B( 34-C , 43-H ) :   0.9888 B( 34-C , 44-H ) :   0.9925 
B( 45-C , 46-C ) :   0.9675 B( 45-C , 49-C ) :   0.9830 B( 45-C , 50-H ) :   0.9923 
B( 45-C , 51-H ) :   0.9980 B( 46-C , 47-C ) :   0.9736 B( 46-C , 52-H ) :   0.9890 
B( 46-C , 53-H ) :   1.0000 B( 47-C , 48-C ) :   0.9699 B( 47-C , 54-H ) :   0.9864 
B( 47-C , 55-H ) :   0.9993 B( 48-C , 49-C ) :   0.9800 B( 48-C , 56-H ) :   0.9857 
B( 48-C , 57-H ) :   0.9934 B( 49-C , 58-H ) :   1.0022 B( 49-C , 59-H ) :   0.9918 
B( 60-C , 61-C ) :   0.9679 B( 60-C , 64-C ) :   0.9742 B( 60-C , 65-H ) :   0.9943 
B( 60-C , 66-H ) :   0.9872 B( 61-C , 62-C ) :   0.9755 B( 61-C , 67-H ) :   0.9941 
B( 61-C , 68-H ) :   0.9885 B( 62-C , 63-C ) :   0.9748 B( 62-C , 69-H ) :   1.0016 
B( 62-C , 70-H ) :   0.9865 B( 63-C , 64-C ) :   0.9784 B( 63-C , 71-H ) :   0.9975 
B( 63-C , 72-H ) :   0.9918 B( 64-C , 73-H ) :   0.9902 B( 64-C , 74-H ) :   0.9914 
B( 75-C , 76-C ) :   0.9787 B( 75-C , 79-C ) :   0.9786 B( 75-C , 80-H ) :   0.9968 
B( 75-C , 81-H ) :   0.9802 B( 76-C , 77-C ) :   0.9798 B( 76-C , 82-H ) :   0.9857 
B( 76-C , 83-H ) :   0.9921 B( 77-C , 78-C ) :   0.9426 B( 77-C , 84-H ) :   0.9882 
B( 77-C , 85-H ) :   1.0012 B( 78-C , 79-C ) :   0.9533 B( 78-C , 86-H ) :   0.9953 
B( 78-C , 87-H ) :   0.9875 B( 79-C , 88-H ) :   0.9867 B( 79-C , 89-H ) :   0.9963 


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

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

Total time                  ....     225.530 sec
Sum of individual times     ....     221.505 sec  ( 98.2%)

Fock matrix formation       ....     207.740 sec  ( 92.1%)
  Split-RI-J                ....      18.956 sec  (  9.1% of F)
  Chain of spheres X        ....     187.880 sec  ( 90.4% of F)
Diagonalization             ....       2.157 sec  (  1.0%)
Density matrix formation    ....       0.332 sec  (  0.1%)
Population analysis         ....       0.750 sec  (  0.3%)
Initial guess               ....       2.002 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.664 sec  (  0.7%)
SOSCF solution              ....       1.931 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 279.0 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.145 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.023 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 (    1.661 sec)
  Aux angular momentum 1               ... done (    2.629 sec)
  Aux angular momentum 2               ... done (    2.753 sec)
  Aux angular momentum 3               ... done (    1.815 sec)
  Aux angular momentum 4               ... done (    0.764 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.299 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.905 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.611 sec

  Phase 2 completed in     8.144 sec
RI-Integral transformation completed in    19.452 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 =  1233.340 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.061625510 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                  ...    24198
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4114.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6461e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.5107e-02 (   8.4 sec)
     CP-SCF ITERATION   2:   7.9439e-03 (   8.4 sec)
     CP-SCF ITERATION   3:   1.5951e-03 (   8.4 sec)
     CP-SCF ITERATION   4:   5.0341e-04 (   8.6 sec)
     CP-SCF ITERATION   5:   9.7778e-05 (   8.5 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                  ...   406849
Total number of batches                      ...     6405
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4521
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

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

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

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.199551
   1 C :   -0.136436
   2 C :   -0.168828
   3 C :   -0.200941
   4 C :   -0.145109
   5 H :    0.084699
   6 H :    0.089351
   7 H :    0.096834
   8 H :    0.068097
   9 H :    0.075219
  10 H :    0.080791
  11 H :    0.080791
  12 H :    0.095714
  13 H :    0.093263
  14 H :    0.089478
  15 C :   -0.124369
  16 C :   -0.201971
  17 C :   -0.159789
  18 C :   -0.178823
  19 C :   -0.177318
  20 H :    0.095744
  21 H :    0.075636
  22 H :    0.093889
  23 H :    0.084303
  24 H :    0.080685
  25 H :    0.074983
  26 H :    0.093468
  27 H :    0.082465
  28 H :    0.087763
  29 H :    0.074424
  30 C :   -0.205223
  31 C :   -0.185536
  32 C :   -0.184260
  33 C :   -0.153141
  34 C :   -0.188213
  35 H :    0.081189
  36 H :    0.108002
  37 H :    0.086872
  38 H :    0.102129
  39 H :    0.085152
  40 H :    0.097461
  41 H :    0.082209
  42 H :    0.096852
  43 H :    0.092907
  44 H :    0.085197
  45 C :   -0.145732
  46 C :   -0.206387
  47 C :   -0.126836
  48 C :   -0.140033
  49 C :   -0.183282
  50 H :    0.088639
  51 H :    0.076551
  52 H :    0.068938
  53 H :    0.079146
  54 H :    0.093571
  55 H :    0.083549
  56 H :    0.033959
  57 H :    0.095183
  58 H :    0.077420
  59 H :    0.094980
  60 C :   -0.200648
  61 C :   -0.193750
  62 C :   -0.121095
  63 C :   -0.211706
  64 C :   -0.123302
  65 H :    0.074292
  66 H :    0.100665
  67 H :    0.074064
  68 H :    0.088014
  69 H :    0.077457
  70 H :    0.092442
  71 H :    0.084090
  72 H :    0.092109
  73 H :    0.079179
  74 H :    0.088168
  75 C :   -0.165867
  76 C :   -0.131577
  77 C :   -0.169859
  78 C :   -0.232108
  79 C :   -0.194365
  80 H :    0.076583
  81 H :    0.102733
  82 H :    0.081137
  83 H :    0.088247
  84 H :    0.104062
  85 H :    0.086000
  86 H :    0.073923
  87 H :    0.112358
  88 H :    0.090008
  89 H :    0.083020
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.232581
   1 C :   -0.232547
   2 C :   -0.242176
   3 C :   -0.249770
   4 C :   -0.236148
   5 H :    0.121519
   6 H :    0.117651
   7 H :    0.115028
   8 H :    0.116851
   9 H :    0.124132
  10 H :    0.117291
  11 H :    0.123203
  12 H :    0.120137
  13 H :    0.127260
  14 H :    0.114042
  15 C :   -0.241324
  16 C :   -0.241463
  17 C :   -0.256999
  18 C :   -0.233140
  19 C :   -0.258892
  20 H :    0.120903
  21 H :    0.131969
  22 H :    0.124291
  23 H :    0.121903
  24 H :    0.125123
  25 H :    0.118829
  26 H :    0.125279
  27 H :    0.124262
  28 H :    0.117075
  29 H :    0.121810
  30 C :   -0.260963
  31 C :   -0.240215
  32 C :   -0.239192
  33 C :   -0.240545
  34 C :   -0.245563
  35 H :    0.125393
  36 H :    0.123428
  37 H :    0.121208
  38 H :    0.126536
  39 H :    0.127808
  40 H :    0.115058
  41 H :    0.126441
  42 H :    0.117158
  43 H :    0.121636
  44 H :    0.120792
  45 C :   -0.240955
  46 C :   -0.253584
  47 C :   -0.236039
  48 C :   -0.257248
  49 C :   -0.256066
  50 H :    0.127124
  51 H :    0.115669
  52 H :    0.121226
  53 H :    0.127562
  54 H :    0.122193
  55 H :    0.131344
  56 H :    0.127118
  57 H :    0.122999
  58 H :    0.119810
  59 H :    0.127750
  60 C :   -0.248005
  61 C :   -0.249155
  62 C :   -0.236639
  63 C :   -0.249674
  64 C :   -0.242722
  65 H :    0.126341
  66 H :    0.121759
  67 H :    0.118766
  68 H :    0.118769
  69 H :    0.122674
  70 H :    0.119565
  71 H :    0.122791
  72 H :    0.121956
  73 H :    0.132413
  74 H :    0.118564
  75 C :   -0.235372
  76 C :   -0.245883
  77 C :   -0.235596
  78 C :   -0.241473
  79 C :   -0.255613
  80 H :    0.128406
  81 H :    0.124623
  82 H :    0.117070
  83 H :    0.123003
  84 H :    0.117619
  85 H :    0.126036
  86 H :    0.116904
  87 H :    0.122691
  88 H :    0.113896
  89 H :    0.124884

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784281  s :     2.784281
      pz      :     1.001923  p :     2.999208
      px      :     0.993986
      py      :     1.003299
      dz2     :     0.074439  d :     0.406791
      dxz     :     0.110638
      dyz     :     0.068625
      dx2y2   :     0.094710
      dxy     :     0.058378
      f0      :     0.006739  f :     0.042302
      f+1     :     0.005814
      f-1     :     0.006325
      f+2     :     0.005494
      f-2     :     0.007416
      f+3     :     0.004688
      f-3     :     0.005826
  1 C s       :     2.773896  s :     2.773896
      pz      :     0.992291  p :     3.007320
      px      :     1.003944
      py      :     1.011084
      dz2     :     0.090952  d :     0.406419
      dxz     :     0.059132
      dyz     :     0.103401
      dx2y2   :     0.097149
      dxy     :     0.055785
      f0      :     0.006802  f :     0.044913
      f+1     :     0.008834
      f-1     :     0.005752
      f+2     :     0.005338
      f-2     :     0.006703
      f+3     :     0.004980
      f-3     :     0.006504
  2 C s       :     2.778833  s :     2.778833
      pz      :     1.001944  p :     2.997073
      px      :     0.991620
      py      :     1.003509
      dz2     :     0.112277  d :     0.422263
      dxz     :     0.069838
      dyz     :     0.044384
      dx2y2   :     0.083861
      dxy     :     0.111903
      f0      :     0.005568  f :     0.044007
      f+1     :     0.006407
      f-1     :     0.004565
      f+2     :     0.006357
      f-2     :     0.006907
      f+3     :     0.007844
      f-3     :     0.006359
  3 C s       :     2.774552  s :     2.774552
      pz      :     1.007675  p :     3.007834
      px      :     0.984374
      py      :     1.015786
      dz2     :     0.087184  d :     0.422591
      dxz     :     0.115930
      dyz     :     0.063014
      dx2y2   :     0.095361
      dxy     :     0.061102
      f0      :     0.008669  f :     0.044792
      f+1     :     0.006891
      f-1     :     0.005295
      f+2     :     0.005989
      f-2     :     0.007041
      f+3     :     0.005233
      f-3     :     0.005675
  4 C s       :     2.771486  s :     2.771486
      pz      :     1.005985  p :     3.008726
      px      :     0.993181
      py      :     1.009561
      dz2     :     0.089537  d :     0.410490
      dxz     :     0.062224
      dyz     :     0.097306
      dx2y2   :     0.061388
      dxy     :     0.100035
      f0      :     0.006411  f :     0.045447
      f+1     :     0.006732
      f-1     :     0.007310
      f+2     :     0.007980
      f-2     :     0.004984
      f+3     :     0.007085
      f-3     :     0.004945
  5 H s       :     0.819306  s :     0.819306
      pz      :     0.013680  p :     0.059175
      px      :     0.011857
      py      :     0.033638
  6 H s       :     0.811416  s :     0.811416
      pz      :     0.024275  p :     0.070933
      px      :     0.027497
      py      :     0.019161
  7 H s       :     0.815985  s :     0.815985
      pz      :     0.014742  p :     0.068987
      px      :     0.037307
      py      :     0.016937
  8 H s       :     0.816193  s :     0.816193
      pz      :     0.023439  p :     0.066956
      px      :     0.015160
      py      :     0.028358
  9 H s       :     0.814308  s :     0.814308
      pz      :     0.013659  p :     0.061560
      px      :     0.019336
      py      :     0.028565
 10 H s       :     0.815651  s :     0.815651
      pz      :     0.036808  p :     0.067058
      px      :     0.015244
      py      :     0.015006
 11 H s       :     0.811168  s :     0.811168
      pz      :     0.014489  p :     0.065629
      px      :     0.015757
      py      :     0.035384
 12 H s       :     0.816405  s :     0.816405
      pz      :     0.019930  p :     0.063457
      px      :     0.027893
      py      :     0.015634
 13 H s       :     0.809378  s :     0.809378
      pz      :     0.027155  p :     0.063362
      px      :     0.013307
      py      :     0.022899
 14 H s       :     0.817126  s :     0.817126
      pz      :     0.015190  p :     0.068832
      px      :     0.025962
      py      :     0.027680
 15 C s       :     2.764357  s :     2.764357
      pz      :     1.004664  p :     2.999446
      px      :     0.983545
      py      :     1.011237
      dz2     :     0.076342  d :     0.429635
      dxz     :     0.088275
      dyz     :     0.090533
      dx2y2   :     0.080405
      dxy     :     0.094079
      f0      :     0.005128  f :     0.047886
      f+1     :     0.007363
      f-1     :     0.006994
      f+2     :     0.009531
      f-2     :     0.005657
      f+3     :     0.008433
      f-3     :     0.004779
 16 C s       :     2.781899  s :     2.781899
      pz      :     1.009666  p :     2.995630
      px      :     0.977314
      py      :     1.008650
      dz2     :     0.083053  d :     0.418627
      dxz     :     0.111030
      dyz     :     0.062713
      dx2y2   :     0.106157
      dxy     :     0.055674
      f0      :     0.008213  f :     0.045308
      f+1     :     0.006691
      f-1     :     0.006090
      f+2     :     0.005645
      f-2     :     0.007290
      f+3     :     0.005079
      f-3     :     0.006300
 17 C s       :     2.773310  s :     2.773310
      pz      :     1.010785  p :     3.005649
      px      :     0.983487
      py      :     1.011377
      dz2     :     0.095166  d :     0.430937
      dxz     :     0.079150
      dyz     :     0.088470
      dx2y2   :     0.060099
      dxy     :     0.108051
      f0      :     0.006559  f :     0.047103
      f+1     :     0.008863
      f-1     :     0.006396
      f+2     :     0.006484
      f-2     :     0.006078
      f+3     :     0.006634
      f-3     :     0.006089
 18 C s       :     2.783711  s :     2.783711
      pz      :     0.998842  p :     2.994254
      px      :     0.993871
      py      :     1.001540
      dz2     :     0.103878  d :     0.410656
      dxz     :     0.088786
      dyz     :     0.039689
      dx2y2   :     0.106127
      dxy     :     0.072176
      f0      :     0.005058  f :     0.044519
      f+1     :     0.007052
      f-1     :     0.006362
      f+2     :     0.004848
      f-2     :     0.008165
      f+3     :     0.005599
      f-3     :     0.007435
 19 C s       :     2.756410  s :     2.756410
      pz      :     1.006111  p :     3.005092
      px      :     0.984486
      py      :     1.014495
      dz2     :     0.083984  d :     0.447332
      dxz     :     0.108577
      dyz     :     0.084735
      dx2y2   :     0.053141
      dxy     :     0.116895
      f0      :     0.010098  f :     0.050058
      f+1     :     0.007349
      f-1     :     0.004115
      f+2     :     0.008732
      f-2     :     0.007675
      f+3     :     0.006044
      f-3     :     0.006044
 20 H s       :     0.812211  s :     0.812211
      pz      :     0.016996  p :     0.066886
      px      :     0.021001
      py      :     0.028889
 21 H s       :     0.803595  s :     0.803595
      pz      :     0.026982  p :     0.064435
      px      :     0.014855
      py      :     0.022598
 22 H s       :     0.813833  s :     0.813833
      pz      :     0.020114  p :     0.061877
      px      :     0.026912
      py      :     0.014851
 23 H s       :     0.817428  s :     0.817428
      pz      :     0.013779  p :     0.060669
      px      :     0.012993
      py      :     0.033897
 24 H s       :     0.814387  s :     0.814387
      pz      :     0.013286  p :     0.060490
      px      :     0.024231
      py      :     0.022974
 25 H s       :     0.814890  s :     0.814890
      pz      :     0.028432  p :     0.066281
      px      :     0.016381
      py      :     0.021469
 26 H s       :     0.814867  s :     0.814867
      pz      :     0.012510  p :     0.059854
      px      :     0.011851
      py      :     0.035493
 27 H s       :     0.812373  s :     0.812373
      pz      :     0.032689  p :     0.063365
      px      :     0.015548
      py      :     0.015128
 28 H s       :     0.814012  s :     0.814012
      pz      :     0.018064  p :     0.068913
      px      :     0.021999
      py      :     0.028849
 29 H s       :     0.813603  s :     0.813603
      pz      :     0.018514  p :     0.064587
      px      :     0.024598
      py      :     0.021475
 30 C s       :     2.791842  s :     2.791842
      pz      :     1.003234  p :     3.008309
      px      :     1.008214
      py      :     0.996861
      dz2     :     0.108292  d :     0.416696
      dxz     :     0.072315
      dyz     :     0.086779
      dx2y2   :     0.083615
      dxy     :     0.065694
      f0      :     0.006669  f :     0.044116
      f+1     :     0.008235
      f-1     :     0.009066
      f+2     :     0.005060
      f-2     :     0.006845
      f+3     :     0.005203
      f-3     :     0.003038
 31 C s       :     2.800700  s :     2.800700
      pz      :     0.990039  p :     3.001653
      px      :     1.008807
      py      :     1.002806
      dz2     :     0.056937  d :     0.397285
      dxz     :     0.110713
      dyz     :     0.091642
      dx2y2   :     0.057460
      dxy     :     0.080534
      f0      :     0.006034  f :     0.040576
      f+1     :     0.005417
      f-1     :     0.006960
      f+2     :     0.005419
      f-2     :     0.006213
      f+3     :     0.003409
      f-3     :     0.007126
 32 C s       :     2.792622  s :     2.792622
      pz      :     1.001135  p :     3.003784
      px      :     1.012546
      py      :     0.990103
      dz2     :     0.104887  d :     0.400155
      dxz     :     0.065718
      dyz     :     0.086846
      dx2y2   :     0.065799
      dxy     :     0.076905
      f0      :     0.006799  f :     0.042631
      f+1     :     0.008067
      f-1     :     0.009034
      f+2     :     0.005083
      f-2     :     0.005461
      f+3     :     0.005244
      f-3     :     0.002945
 33 C s       :     2.785072  s :     2.785072
      pz      :     1.002254  p :     3.006067
      px      :     0.999410
      py      :     1.004403
      dz2     :     0.088043  d :     0.406121
      dxz     :     0.074678
      dyz     :     0.101980
      dx2y2   :     0.066280
      dxy     :     0.075141
      f0      :     0.008714  f :     0.043285
      f+1     :     0.007532
      f-1     :     0.005732
      f+2     :     0.004820
      f-2     :     0.006405
      f+3     :     0.004504
      f-3     :     0.005579
 34 C s       :     2.790849  s :     2.790849
      pz      :     0.998039  p :     3.002154
      px      :     1.000012
      py      :     1.004104
      dz2     :     0.078246  d :     0.409969
      dxz     :     0.079501
      dyz     :     0.106776
      dx2y2   :     0.075270
      dxy     :     0.070177
      f0      :     0.009320  f :     0.042591
      f+1     :     0.005921
      f-1     :     0.005406
      f+2     :     0.006944
      f-2     :     0.005375
      f+3     :     0.004537
      f-3     :     0.005088
 35 H s       :     0.814693  s :     0.814693
      pz      :     0.012556  p :     0.059914
      px      :     0.017077
      py      :     0.030280
 36 H s       :     0.816321  s :     0.816321
      pz      :     0.011912  p :     0.060251
      px      :     0.034378
      py      :     0.013961
 37 H s       :     0.814394  s :     0.814394
      pz      :     0.022531  p :     0.064398
      px      :     0.023974
      py      :     0.017892
 38 H s       :     0.815651  s :     0.815651
      pz      :     0.020480  p :     0.057813
      px      :     0.023008
      py      :     0.014324
 39 H s       :     0.814801  s :     0.814801
      pz      :     0.011742  p :     0.057391
      px      :     0.018211
      py      :     0.027437
 40 H s       :     0.815694  s :     0.815694
      pz      :     0.015877  p :     0.069247
      px      :     0.037480
      py      :     0.015890
 41 H s       :     0.809723  s :     0.809723
      pz      :     0.022362  p :     0.063837
      px      :     0.016109
      py      :     0.025366
 42 H s       :     0.815811  s :     0.815811
      pz      :     0.016265  p :     0.067031
      px      :     0.033339
      py      :     0.017427
 43 H s       :     0.816836  s :     0.816836
      pz      :     0.015858  p :     0.061529
      px      :     0.030536
      py      :     0.015135
 44 H s       :     0.814031  s :     0.814031
      pz      :     0.021047  p :     0.065177
      px      :     0.014428
      py      :     0.029701
 45 C s       :     2.752898  s :     2.752898
      pz      :     0.990866  p :     2.998910
      px      :     1.007034
      py      :     1.001011
      dz2     :     0.090024  d :     0.437015
      dxz     :     0.076810
      dyz     :     0.099906
      dx2y2   :     0.070113
      dxy     :     0.100162
      f0      :     0.008918  f :     0.052132
      f+1     :     0.008558
      f-1     :     0.006510
      f+2     :     0.009169
      f-2     :     0.004236
      f+3     :     0.009768
      f-3     :     0.004973
 46 C s       :     2.762167  s :     2.762167
      pz      :     0.985435  p :     2.999681
      px      :     1.005751
      py      :     1.008494
      dz2     :     0.088881  d :     0.442306
      dxz     :     0.120189
      dyz     :     0.055542
      dx2y2   :     0.106042
      dxy     :     0.071652
      f0      :     0.006998  f :     0.049431
      f+1     :     0.007191
      f-1     :     0.006493
      f+2     :     0.004910
      f-2     :     0.009599
      f+3     :     0.006579
      f-3     :     0.007662
 47 C s       :     2.767975  s :     2.767975
      pz      :     0.992986  p :     2.985018
      px      :     0.991165
      py      :     1.000868
      dz2     :     0.098417  d :     0.435246
      dxz     :     0.107200
      dyz     :     0.075977
      dx2y2   :     0.045683
      dxy     :     0.107969
      f0      :     0.008894  f :     0.047800
      f+1     :     0.009320
      f-1     :     0.004455
      f+2     :     0.008332
      f-2     :     0.007179
      f+3     :     0.005880
      f-3     :     0.003739
 48 C s       :     2.752010  s :     2.752010
      pz      :     0.991920  p :     2.994666
      px      :     1.008517
      py      :     0.994229
      dz2     :     0.060601  d :     0.457927
      dxz     :     0.110163
      dyz     :     0.127259
      dx2y2   :     0.085040
      dxy     :     0.074864
      f0      :     0.007125  f :     0.052644
      f+1     :     0.013916
      f-1     :     0.003472
      f+2     :     0.007968
      f-2     :     0.007849
      f+3     :     0.007039
      f-3     :     0.005275
 49 C s       :     2.742070  s :     2.742070
      pz      :     0.998673  p :     2.995728
      px      :     0.995585
      py      :     1.001470
      dz2     :     0.114433  d :     0.466001
      dxz     :     0.116032
      dyz     :     0.077775
      dx2y2   :     0.101521
      dxy     :     0.056241
      f0      :     0.009597  f :     0.052266
      f+1     :     0.009027
      f-1     :     0.007492
      f+2     :     0.006178
      f-2     :     0.009944
      f+3     :     0.003904
      f-3     :     0.006124
 50 H s       :     0.811350  s :     0.811350
      pz      :     0.024615  p :     0.061526
      px      :     0.013265
      py      :     0.023647
 51 H s       :     0.813108  s :     0.813108
      pz      :     0.015611  p :     0.071223
      px      :     0.024473
      py      :     0.031139
 52 H s       :     0.810635  s :     0.810635
      pz      :     0.015461  p :     0.068140
      px      :     0.014891
      py      :     0.037788
 53 H s       :     0.810068  s :     0.810068
      pz      :     0.026515  p :     0.062371
      px      :     0.018693
      py      :     0.017163
 54 H s       :     0.814435  s :     0.814435
      pz      :     0.018082  p :     0.063372
      px      :     0.022820
      py      :     0.022471
 55 H s       :     0.807403  s :     0.807403
      pz      :     0.013843  p :     0.061253
      px      :     0.018208
      py      :     0.029201
 56 H s       :     0.816120  s :     0.816120
      pz      :     0.019216  p :     0.056762
      px      :     0.012791
      py      :     0.024755
 57 H s       :     0.808626  s :     0.808626
      pz      :     0.021845  p :     0.068375
      px      :     0.017293
      py      :     0.029237
 58 H s       :     0.809318  s :     0.809318
      pz      :     0.019795  p :     0.070873
      px      :     0.031512
      py      :     0.019566
 59 H s       :     0.807771  s :     0.807771
      pz      :     0.014726  p :     0.064479
      px      :     0.015567
      py      :     0.034186
 60 C s       :     2.778778  s :     2.778778
      pz      :     1.010104  p :     3.000282
      px      :     0.992976
      py      :     0.997202
      dz2     :     0.078266  d :     0.423597
      dxz     :     0.066667
      dyz     :     0.106404
      dx2y2   :     0.122061
      dxy     :     0.050199
      f0      :     0.007720  f :     0.045348
      f+1     :     0.005877
      f-1     :     0.005433
      f+2     :     0.006845
      f-2     :     0.007537
      f+3     :     0.006929
      f-3     :     0.005007
 61 C s       :     2.767442  s :     2.767442
      pz      :     0.999965  p :     2.999438
      px      :     0.999490
      py      :     0.999983
      dz2     :     0.088688  d :     0.434669
      dxz     :     0.106807
      dyz     :     0.072615
      dx2y2   :     0.094102
      dxy     :     0.072457
      f0      :     0.006003  f :     0.047606
      f+1     :     0.007993
      f-1     :     0.006091
      f+2     :     0.004749
      f-2     :     0.010039
      f+3     :     0.006964
      f-3     :     0.005767
 62 C s       :     2.761513  s :     2.761513
      pz      :     1.002907  p :     2.999895
      px      :     0.993739
      py      :     1.003249
      dz2     :     0.082153  d :     0.428030
      dxz     :     0.081839
      dyz     :     0.084155
      dx2y2   :     0.069406
      dxy     :     0.110477
      f0      :     0.005005  f :     0.047200
      f+1     :     0.006840
      f-1     :     0.007654
      f+2     :     0.006446
      f-2     :     0.006803
      f+3     :     0.007106
      f-3     :     0.007347
 63 C s       :     2.758523  s :     2.758523
      pz      :     1.007817  p :     3.007087
      px      :     1.005668
      py      :     0.993601
      dz2     :     0.066270  d :     0.435498
      dxz     :     0.109539
      dyz     :     0.078842
      dx2y2   :     0.110620
      dxy     :     0.070227
      f0      :     0.005869  f :     0.048566
      f+1     :     0.008754
      f-1     :     0.005366
      f+2     :     0.007728
      f-2     :     0.005135
      f+3     :     0.006121
      f-3     :     0.009593
 64 C s       :     2.770045  s :     2.770045
      pz      :     1.006018  p :     2.992789
      px      :     0.997788
      py      :     0.988982
      dz2     :     0.111386  d :     0.432072
      dxz     :     0.062608
      dyz     :     0.055031
      dx2y2   :     0.082751
      dxy     :     0.120296
      f0      :     0.006203  f :     0.047816
      f+1     :     0.004808
      f-1     :     0.005229
      f+2     :     0.008674
      f-2     :     0.007635
      f+3     :     0.007994
      f-3     :     0.007274
 65 H s       :     0.809870  s :     0.809870
      pz      :     0.020167  p :     0.063789
      px      :     0.014512
      py      :     0.029109
 66 H s       :     0.816894  s :     0.816894
      pz      :     0.013644  p :     0.061347
      px      :     0.035360
      py      :     0.012343
 67 H s       :     0.814371  s :     0.814371
      pz      :     0.029676  p :     0.066863
      px      :     0.018122
      py      :     0.019065
 68 H s       :     0.817180  s :     0.817180
      pz      :     0.014805  p :     0.064050
      px      :     0.014298
      py      :     0.034948
 69 H s       :     0.807825  s :     0.807825
      pz      :     0.032043  p :     0.069500
      px      :     0.017568
      py      :     0.019890
 70 H s       :     0.814739  s :     0.814739
      pz      :     0.015473  p :     0.065696
      px      :     0.027401
      py      :     0.022821
 71 H s       :     0.809993  s :     0.809993
      pz      :     0.019100  p :     0.067216
      px      :     0.015115
      py      :     0.033002
 72 H s       :     0.812675  s :     0.812675
      pz      :     0.026713  p :     0.065369
      px      :     0.023018
      py      :     0.015637
 73 H s       :     0.812821  s :     0.812821
      pz      :     0.012257  p :     0.054766
      px      :     0.020102
      py      :     0.022407
 74 H s       :     0.812003  s :     0.812003
      pz      :     0.038286  p :     0.069433
      px      :     0.015453
      py      :     0.015695
 75 C s       :     2.796993  s :     2.796993
      pz      :     0.997479  p :     2.994504
      px      :     0.994574
      py      :     1.002451
      dz2     :     0.083734  d :     0.401358
      dxz     :     0.087957
      dyz     :     0.088524
      dx2y2   :     0.070280
      dxy     :     0.070864
      f0      :     0.008593  f :     0.042517
      f+1     :     0.006339
      f-1     :     0.006554
      f+2     :     0.003905
      f-2     :     0.006379
      f+3     :     0.005058
      f-3     :     0.005689
 76 C s       :     2.774543  s :     2.774543
      pz      :     1.003003  p :     3.009745
      px      :     1.003096
      py      :     1.003646
      dz2     :     0.093152  d :     0.416103
      dxz     :     0.102739
      dyz     :     0.050458
      dx2y2   :     0.067464
      dxy     :     0.102291
      f0      :     0.006258  f :     0.045492
      f+1     :     0.007621
      f-1     :     0.006343
      f+2     :     0.006581
      f-2     :     0.006586
      f+3     :     0.006653
      f-3     :     0.005451
 77 C s       :     2.791827  s :     2.791827
      pz      :     0.990784  p :     2.998223
      px      :     1.004246
      py      :     1.003194
      dz2     :     0.100075  d :     0.404123
      dxz     :     0.079963
      dyz     :     0.083429
      dx2y2   :     0.070632
      dxy     :     0.070024
      f0      :     0.008629  f :     0.041422
      f+1     :     0.006114
      f-1     :     0.005496
      f+2     :     0.005280
      f-2     :     0.007554
      f+3     :     0.002986
      f-3     :     0.005363
 78 C s       :     2.807269  s :     2.807269
      pz      :     0.988198  p :     3.017043
      px      :     1.013084
      py      :     1.015761
      dz2     :     0.064426  d :     0.378549
      dxz     :     0.082946
      dyz     :     0.099330
      dx2y2   :     0.053608
      dxy     :     0.078239
      f0      :     0.004882  f :     0.038611
      f+1     :     0.006355
      f-1     :     0.006360
      f+2     :     0.005865
      f-2     :     0.005550
      f+3     :     0.006075
      f-3     :     0.003524
 79 C s       :     2.783971  s :     2.783971
      pz      :     1.000393  p :     3.013418
      px      :     1.005994
      py      :     1.007031
      dz2     :     0.105223  d :     0.415035
      dxz     :     0.094475
      dyz     :     0.067289
      dx2y2   :     0.105087
      dxy     :     0.042961
      f0      :     0.006791  f :     0.043189
      f+1     :     0.007799
      f-1     :     0.008745
      f+2     :     0.005190
      f-2     :     0.005106
      f+3     :     0.004118
      f-3     :     0.005440
 80 H s       :     0.808738  s :     0.808738
      pz      :     0.017124  p :     0.062856
      px      :     0.020745
      py      :     0.024987
 81 H s       :     0.816286  s :     0.816286
      pz      :     0.015279  p :     0.059091
      px      :     0.031924
      py      :     0.011888
 82 H s       :     0.814170  s :     0.814170
      pz      :     0.014837  p :     0.068759
      px      :     0.022901
      py      :     0.031021
 83 H s       :     0.810626  s :     0.810626
      pz      :     0.028905  p :     0.066371
      px      :     0.023200
      py      :     0.014266
 84 H s       :     0.816590  s :     0.816590
      pz      :     0.015491  p :     0.065791
      px      :     0.016068
      py      :     0.034232
 85 H s       :     0.810994  s :     0.810994
      pz      :     0.014008  p :     0.062969
      px      :     0.030402
      py      :     0.018559
 86 H s       :     0.819275  s :     0.819275
      pz      :     0.028500  p :     0.063820
      px      :     0.016071
      py      :     0.019249
 87 H s       :     0.813337  s :     0.813337
      pz      :     0.018733  p :     0.063972
      px      :     0.019543
      py      :     0.025695
 88 H s       :     0.818544  s :     0.818544
      pz      :     0.016944  p :     0.067560
      px      :     0.034313
      py      :     0.016303
 89 H s       :     0.812140  s :     0.812140
      pz      :     0.013695  p :     0.062975
      px      :     0.013608
      py      :     0.035672


                      *****************************
                      * 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      6.1996     6.0000    -0.1996     4.0161     3.6854     0.3308
  1 C      6.1364     6.0000    -0.1364     3.9966     3.6781     0.3185
  2 C      6.1688     6.0000    -0.1688     4.0053     3.6778     0.3276
  3 C      6.2009     6.0000    -0.2009     4.0098     3.6811     0.3287
  4 C      6.1451     6.0000    -0.1451     4.0234     3.7066     0.3168
  5 H      0.9153     1.0000     0.0847     0.9836     0.9278     0.0558
  6 H      0.9106     1.0000     0.0894     0.9866     0.9360     0.0506
  7 H      0.9032     1.0000     0.0968     0.9901     0.9413     0.0488
  8 H      0.9319     1.0000     0.0681     0.9930     0.9400     0.0530
  9 H      0.9248     1.0000     0.0752     0.9929     0.9389     0.0541
 10 H      0.9192     1.0000     0.0808     0.9908     0.9376     0.0531
 11 H      0.9192     1.0000     0.0808     0.9900     0.9368     0.0532
 12 H      0.9043     1.0000     0.0957     0.9795     0.9257     0.0539
 13 H      0.9067     1.0000     0.0933     0.9839     0.9325     0.0514
 14 H      0.9105     1.0000     0.0895     0.9857     0.9352     0.0505
 15 C      6.1244     6.0000    -0.1244     3.9838     3.6713     0.3124
 16 C      6.2020     6.0000    -0.2020     4.0166     3.6915     0.3251
 17 C      6.1598     6.0000    -0.1598     3.9567     3.6345     0.3222
 18 C      6.1788     6.0000    -0.1788     4.0038     3.6794     0.3244
 19 C      6.1773     6.0000    -0.1773     4.0066     3.6928     0.3137
 20 H      0.9043     1.0000     0.0957     0.9852     0.9356     0.0496
 21 H      0.9244     1.0000     0.0756     0.9884     0.9353     0.0531
 22 H      0.9061     1.0000     0.0939     0.9815     0.9289     0.0526
 23 H      0.9157     1.0000     0.0843     0.9829     0.9290     0.0539
 24 H      0.9193     1.0000     0.0807     0.9838     0.9296     0.0542
 25 H      0.9250     1.0000     0.0750     0.9906     0.9368     0.0539
 26 H      0.9065     1.0000     0.0935     0.9821     0.9291     0.0530
 27 H      0.9175     1.0000     0.0825     0.9881     0.9343     0.0538
 28 H      0.9122     1.0000     0.0878     0.9850     0.9351     0.0499
 29 H      0.9256     1.0000     0.0744     0.9837     0.9312     0.0525
 30 C      6.2052     6.0000    -0.2052     3.9666     3.6369     0.3297
 31 C      6.1855     6.0000    -0.1855     3.9994     3.6687     0.3307
 32 C      6.1843     6.0000    -0.1843     4.0086     3.6831     0.3256
 33 C      6.1531     6.0000    -0.1531     3.9958     3.6746     0.3212
 34 C      6.1882     6.0000    -0.1882     3.9961     3.6677     0.3285
 35 H      0.9188     1.0000     0.0812     0.9811     0.9258     0.0553
 36 H      0.8920     1.0000     0.1080     0.9748     0.9213     0.0535
 37 H      0.9131     1.0000     0.0869     0.9872     0.9340     0.0532
 38 H      0.8979     1.0000     0.1021     0.9797     0.9252     0.0545
 39 H      0.9148     1.0000     0.0852     0.9821     0.9274     0.0547
 40 H      0.9025     1.0000     0.0975     0.9878     0.9380     0.0499
 41 H      0.9178     1.0000     0.0822     0.9877     0.9347     0.0530
 42 H      0.9031     1.0000     0.0969     0.9834     0.9334     0.0500
 43 H      0.9071     1.0000     0.0929     0.9819     0.9288     0.0532
 44 H      0.9148     1.0000     0.0852     0.9850     0.9320     0.0530
 45 C      6.1457     6.0000    -0.1457     4.0077     3.6930     0.3147
 46 C      6.2064     6.0000    -0.2064     3.9955     3.6711     0.3244
 47 C      6.1268     6.0000    -0.1268     4.0106     3.6922     0.3183
 48 C      6.1400     6.0000    -0.1400     3.9836     3.6695     0.3141
 49 C      6.1833     6.0000    -0.1833     4.0467     3.7302     0.3165
 50 H      0.9114     1.0000     0.0886     0.9844     0.9333     0.0511
 51 H      0.9234     1.0000     0.0766     0.9879     0.9374     0.0505
 52 H      0.9311     1.0000     0.0689     0.9982     0.9448     0.0534
 53 H      0.9209     1.0000     0.0791     0.9794     0.9258     0.0536
 54 H      0.9064     1.0000     0.0936     0.9869     0.9356     0.0513
 55 H      0.9165     1.0000     0.0835     0.9864     0.9337     0.0527
 56 H      0.9660     1.0000     0.0340     0.9946     0.9352     0.0594
 57 H      0.9048     1.0000     0.0952     0.9868     0.9379     0.0489
 58 H      0.9226     1.0000     0.0774     0.9861     0.9346     0.0516
 59 H      0.9050     1.0000     0.0950     0.9809     0.9295     0.0514
 60 C      6.2006     6.0000    -0.2006     4.0052     3.6812     0.3239
 61 C      6.1938     6.0000    -0.1938     4.0067     3.6888     0.3180
 62 C      6.1211     6.0000    -0.1211     4.0000     3.6868     0.3132
 63 C      6.2117     6.0000    -0.2117     4.0384     3.7223     0.3161
 64 C      6.1233     6.0000    -0.1233     3.9997     3.6849     0.3148
 65 H      0.9257     1.0000     0.0743     0.9871     0.9333     0.0538
 66 H      0.8993     1.0000     0.1007     0.9829     0.9308     0.0521
 67 H      0.9259     1.0000     0.0741     0.9849     0.9333     0.0516
 68 H      0.9120     1.0000     0.0880     0.9854     0.9338     0.0516
 69 H      0.9225     1.0000     0.0775     0.9886     0.9378     0.0508
 70 H      0.9076     1.0000     0.0924     0.9838     0.9332     0.0506
 71 H      0.9159     1.0000     0.0841     0.9821     0.9306     0.0514
 72 H      0.9079     1.0000     0.0921     0.9859     0.9345     0.0514
 73 H      0.9208     1.0000     0.0792     0.9852     0.9300     0.0552
 74 H      0.9118     1.0000     0.0882     0.9854     0.9358     0.0496
 75 C      6.1659     6.0000    -0.1659     4.0197     3.6927     0.3270
 76 C      6.1316     6.0000    -0.1316     4.0112     3.6963     0.3148
 77 C      6.1699     6.0000    -0.1699     3.9980     3.6701     0.3279
 78 C      6.2321     6.0000    -0.2321     3.9666     3.6234     0.3432
 79 C      6.1944     6.0000    -0.1944     3.9846     3.6554     0.3292
 80 H      0.9234     1.0000     0.0766     0.9882     0.9346     0.0537
 81 H      0.8973     1.0000     0.1027     0.9838     0.9315     0.0523
 82 H      0.9189     1.0000     0.0811     0.9894     0.9394     0.0500
 83 H      0.9118     1.0000     0.0882     0.9883     0.9381     0.0503
 84 H      0.8959     1.0000     0.1041     0.9816     0.9308     0.0509
 85 H      0.9140     1.0000     0.0860     0.9843     0.9304     0.0539
 86 H      0.9261     1.0000     0.0739     0.9921     0.9364     0.0557
 87 H      0.8876     1.0000     0.1124     0.9743     0.9209     0.0533
 88 H      0.9100     1.0000     0.0900     0.9816     0.9297     0.0519
 89 H      0.9170     1.0000     0.0830     0.9838     0.9300     0.0538

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9020 B(  0-C ,  4-C ) :   0.9115 B(  0-C ,  5-H ) :   0.9461 
B(  0-C ,  6-H ) :   0.9550 B(  1-C ,  2-C ) :   0.9063 B(  1-C ,  7-H ) :   0.9534 
B(  1-C ,  8-H ) :   0.9535 B(  2-C ,  3-C ) :   0.9042 B(  2-C ,  9-H ) :   0.9552 
B(  2-C , 10-H ) :   0.9510 B(  3-C ,  4-C ) :   0.9084 B(  3-C , 11-H ) :   0.9569 
B(  3-C , 12-H ) :   0.9463 B(  4-C , 13-H ) :   0.9503 B(  4-C , 14-H ) :   0.9526 
B( 15-C , 16-C ) :   0.9102 B( 15-C , 19-C ) :   0.9050 B( 15-C , 20-H ) :   0.9479 
B( 15-C , 21-H ) :   0.9539 B( 16-C , 17-C ) :   0.8912 B( 16-C , 22-H ) :   0.9527 
B( 16-C , 23-H ) :   0.9505 B( 17-C , 18-C ) :   0.8960 B( 17-C , 24-H ) :   0.9535 
B( 17-C , 25-H ) :   0.9535 B( 18-C , 19-C ) :   0.9118 B( 18-C , 26-H ) :   0.9455 
B( 18-C , 27-H ) :   0.9526 B( 19-C , 28-H ) :   0.9560 B( 19-C , 29-H ) :   0.9539 
B( 30-C , 31-C ) :   0.8975 B( 30-C , 34-C ) :   0.8912 B( 30-C , 35-H ) :   0.9542 
B( 30-C , 36-H ) :   0.9396 B( 31-C , 32-C ) :   0.9103 B( 31-C , 37-H ) :   0.9488 
B( 31-C , 38-H ) :   0.9406 B( 32-C , 33-C ) :   0.9081 B( 32-C , 39-H ) :   0.9469 
B( 32-C , 40-H ) :   0.9507 B( 33-C , 34-C ) :   0.9144 B( 33-C , 41-H ) :   0.9483 
B( 33-C , 42-H ) :   0.9446 B( 34-C , 43-H ) :   0.9464 B( 34-C , 44-H ) :   0.9503 
B( 45-C , 46-C ) :   0.9051 B( 45-C , 49-C ) :   0.9206 B( 45-C , 50-H ) :   0.9515 
B( 45-C , 51-H ) :   0.9580 B( 46-C , 47-C ) :   0.9110 B( 46-C , 52-H ) :   0.9476 
B( 46-C , 53-H ) :   0.9566 B( 47-C , 48-C ) :   0.9087 B( 47-C , 54-H ) :   0.9458 
B( 47-C , 55-H ) :   0.9573 B( 48-C , 49-C ) :   0.9206 B( 48-C , 56-H ) :   0.9408 
B( 48-C , 57-H ) :   0.9544 B( 49-C , 58-H ) :   0.9614 B( 49-C , 59-H ) :   0.9509 
B( 60-C , 61-C ) :   0.9055 B( 60-C , 64-C ) :   0.9116 B( 60-C , 65-H ) :   0.9518 
B( 60-C , 66-H ) :   0.9457 B( 61-C , 62-C ) :   0.9133 B( 61-C , 67-H ) :   0.9536 
B( 61-C , 68-H ) :   0.9479 B( 62-C , 63-C ) :   0.9134 B( 62-C , 69-H ) :   0.9612 
B( 62-C , 70-H ) :   0.9466 B( 63-C , 64-C ) :   0.9179 B( 63-C , 71-H ) :   0.9566 
B( 63-C , 72-H ) :   0.9510 B( 64-C , 73-H ) :   0.9460 B( 64-C , 74-H ) :   0.9523 
B( 75-C , 76-C ) :   0.9133 B( 75-C , 79-C ) :   0.9148 B( 75-C , 80-H ) :   0.9540 
B( 75-C , 81-H ) :   0.9385 B( 76-C , 77-C ) :   0.9181 B( 76-C , 82-H ) :   0.9469 
B( 76-C , 83-H ) :   0.9523 B( 77-C , 78-C ) :   0.8749 B( 77-C , 84-H ) :   0.9477 
B( 77-C , 85-H ) :   0.9578 B( 78-C , 79-C ) :   0.8889 B( 78-C , 86-H ) :   0.9510 
B( 78-C , 87-H ) :   0.9437 B( 79-C , 88-H ) :   0.9457 B( 79-C , 89-H ) :   0.9529 



                *******************************************
                * 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 :   -0.241275
   1 C :   -0.191822
   2 C :   -0.225672
   3 C :   -0.251564
   4 C :   -0.195732
   5 H :    0.109434
   6 H :    0.112894
   7 H :    0.118598
   8 H :    0.095513
   9 H :    0.106811
  10 H :    0.109690
  11 H :    0.110093
  12 H :    0.120030
  13 H :    0.113603
  14 H :    0.113690
  15 C :   -0.178867
  16 C :   -0.244610
  17 C :   -0.219169
  18 C :   -0.223642
  19 C :   -0.229481
  20 H :    0.117724
  21 H :    0.101117
  22 H :    0.116962
  23 H :    0.109694
  24 H :    0.106804
  25 H :    0.105869
  26 H :    0.115265
  27 H :    0.108960
  28 H :    0.113583
  29 H :    0.102409
  30 C :   -0.246268
  31 C :   -0.230964
  32 C :   -0.228145
  33 C :   -0.206526
  34 C :   -0.236866
  35 H :    0.107336
  36 H :    0.127722
  37 H :    0.111022
  38 H :    0.122320
  39 H :    0.108200
  40 H :    0.119474
  41 H :    0.108468
  42 H :    0.118377
  43 H :    0.116449
  44 H :    0.111215
  45 C :   -0.194227
  46 C :   -0.259192
  47 C :   -0.179279
  48 C :   -0.190548
  49 C :   -0.233521
  50 H :    0.110671
  51 H :    0.103541
  52 H :    0.098048
  53 H :    0.107679
  54 H :    0.116329
  55 H :    0.107291
  56 H :    0.055941
  57 H :    0.120069
  58 H :    0.106218
  59 H :    0.118318
  60 C :   -0.242814
  61 C :   -0.241698
  62 C :   -0.182599
  63 C :   -0.257413
  64 C :   -0.177284
  65 H :    0.100857
  66 H :    0.123176
  67 H :    0.100726
  68 H :    0.112944
  69 H :    0.105653
  70 H :    0.115926
  71 H :    0.110127
  72 H :    0.117399
  73 H :    0.102508
  74 H :    0.111938
  75 C :   -0.209054
  76 C :   -0.188791
  77 C :   -0.222520
  78 C :   -0.274658
  79 C :   -0.242347
  80 H :    0.100586
  81 H :    0.122238
  82 H :    0.104380
  83 H :    0.113360
  84 H :    0.125455
  85 H :    0.110799
  86 H :    0.102298
  87 H :    0.135832
  88 H :    0.113977
  89 H :    0.112934
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.251465
   1 C :   -0.251207
   2 C :   -0.261816
   3 C :   -0.269672
   4 C :   -0.255629
   5 H :    0.132532
   6 H :    0.126735
   7 H :    0.123920
   8 H :    0.126020
   9 H :    0.134793
  10 H :    0.127144
  11 H :    0.133281
  12 H :    0.130023
  13 H :    0.137239
  14 H :    0.122272
  15 C :   -0.260873
  16 C :   -0.261470
  17 C :   -0.277394
  18 C :   -0.253118
  19 C :   -0.278572
  20 H :    0.129953
  21 H :    0.142225
  22 H :    0.134244
  23 H :    0.132751
  24 H :    0.136164
  25 H :    0.127324
  26 H :    0.135611
  27 H :    0.134192
  28 H :    0.126176
  29 H :    0.132035
  30 C :   -0.281517
  31 C :   -0.260722
  32 C :   -0.258842
  33 C :   -0.259979
  34 C :   -0.265461
  35 H :    0.136272
  36 H :    0.133247
  37 H :    0.131017
  38 H :    0.137253
  39 H :    0.138704
  40 H :    0.123751
  41 H :    0.136859
  42 H :    0.125802
  43 H :    0.131606
  44 H :    0.131084
  45 C :   -0.260126
  46 C :   -0.273158
  47 C :   -0.255601
  48 C :   -0.276685
  49 C :   -0.275625
  50 H :    0.137077
  51 H :    0.123907
  52 H :    0.130081
  53 H :    0.138549
  54 H :    0.132442
  55 H :    0.141594
  56 H :    0.137244
  57 H :    0.132176
  58 H :    0.129282
  59 H :    0.137987
  60 C :   -0.267724
  61 C :   -0.268874
  62 C :   -0.255935
  63 C :   -0.269295
  64 C :   -0.262861
  65 H :    0.136592
  66 H :    0.131829
  67 H :    0.128060
  68 H :    0.128546
  69 H :    0.132234
  70 H :    0.129006
  71 H :    0.132278
  72 H :    0.131975
  73 H :    0.144085
  74 H :    0.127292
  75 C :   -0.254405
  76 C :   -0.264800
  77 C :   -0.255348
  78 C :   -0.261524
  79 C :   -0.275572
  80 H :    0.138282
  81 H :    0.135154
  82 H :    0.125933
  83 H :    0.132404
  84 H :    0.127195
  85 H :    0.136499
  86 H :    0.127037
  87 H :    0.131765
  88 H :    0.122902
  89 H :    0.135632

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790565  s :     2.790565
      pz      :     1.007578  p :     3.021914
      px      :     0.997751
      py      :     1.016585
      dz2     :     0.072280  d :     0.397011
      dxz     :     0.108359
      dyz     :     0.068065
      dx2y2   :     0.091161
      dxy     :     0.057145
      f0      :     0.006760  f :     0.041976
      f+1     :     0.005731
      f-1     :     0.006293
      f+2     :     0.005426
      f-2     :     0.007384
      f+3     :     0.004748
      f-3     :     0.005634
  1 C s       :     2.779901  s :     2.779901
      pz      :     0.998620  p :     3.030896
      px      :     1.012647
      py      :     1.019628
      dz2     :     0.088742  d :     0.395762
      dxz     :     0.058427
      dyz     :     0.100999
      dx2y2   :     0.094262
      dxy     :     0.053333
      f0      :     0.006766  f :     0.044648
      f+1     :     0.008763
      f-1     :     0.005767
      f+2     :     0.005292
      f-2     :     0.006730
      f+3     :     0.004897
      f-3     :     0.006433
  2 C s       :     2.785034  s :     2.785034
      pz      :     1.012249  p :     3.020607
      px      :     0.995381
      py      :     1.012976
      dz2     :     0.107499  d :     0.412505
      dxz     :     0.068493
      dyz     :     0.044776
      dx2y2   :     0.083233
      dxy     :     0.108504
      f0      :     0.005367  f :     0.043670
      f+1     :     0.006403
      f-1     :     0.004488
      f+2     :     0.006377
      f-2     :     0.006969
      f+3     :     0.007625
      f-3     :     0.006440
  3 C s       :     2.780599  s :     2.780599
      pz      :     1.013072  p :     3.032101
      px      :     0.991612
      py      :     1.027417
      dz2     :     0.086882  d :     0.412480
      dxz     :     0.112781
      dyz     :     0.061277
      dx2y2   :     0.090611
      dxy     :     0.060928
      f0      :     0.008605  f :     0.044493
      f+1     :     0.007000
      f-1     :     0.005213
      f+2     :     0.005820
      f-2     :     0.007067
      f+3     :     0.005191
      f-3     :     0.005598
  4 C s       :     2.777401  s :     2.777401
      pz      :     1.014172  p :     3.033202
      px      :     1.000157
      py      :     1.018873
      dz2     :     0.087184  d :     0.399833
      dxz     :     0.062888
      dyz     :     0.092756
      dx2y2   :     0.060762
      dxy     :     0.096243
      f0      :     0.006555  f :     0.045192
      f+1     :     0.006660
      f-1     :     0.007055
      f+2     :     0.007964
      f-2     :     0.005036
      f+3     :     0.007083
      f-3     :     0.004838
  5 H s       :     0.807103  s :     0.807103
      pz      :     0.014252  p :     0.060365
      px      :     0.012420
      py      :     0.033693
  6 H s       :     0.801097  s :     0.801097
      pz      :     0.024657  p :     0.072168
      px      :     0.027720
      py      :     0.019791
  7 H s       :     0.805797  s :     0.805797
      pz      :     0.015472  p :     0.070283
      px      :     0.037293
      py      :     0.017519
  8 H s       :     0.805758  s :     0.805758
      pz      :     0.023831  p :     0.068222
      px      :     0.015755
      py      :     0.028636
  9 H s       :     0.802431  s :     0.802431
      pz      :     0.014245  p :     0.062776
      px      :     0.019718
      py      :     0.028812
 10 H s       :     0.804417  s :     0.804417
      pz      :     0.036879  p :     0.068440
      px      :     0.015893
      py      :     0.015668
 11 H s       :     0.799785  s :     0.799785
      pz      :     0.015177  p :     0.066934
      px      :     0.016314
      py      :     0.035443
 12 H s       :     0.805348  s :     0.805348
      pz      :     0.020421  p :     0.064630
      px      :     0.028033
      py      :     0.016176
 13 H s       :     0.798166  s :     0.798166
      pz      :     0.027435  p :     0.064595
      px      :     0.013962
      py      :     0.023199
 14 H s       :     0.807649  s :     0.807649
      pz      :     0.015885  p :     0.070079
      px      :     0.026282
      py      :     0.027913
 15 C s       :     2.769897  s :     2.769897
      pz      :     1.014841  p :     3.023412
      px      :     0.986497
      py      :     1.022073
      dz2     :     0.075912  d :     0.419918
      dxz     :     0.086855
      dyz     :     0.086427
      dx2y2   :     0.079174
      dxy     :     0.091550
      f0      :     0.005156  f :     0.047646
      f+1     :     0.007438
      f-1     :     0.006827
      f+2     :     0.009525
      f-2     :     0.005546
      f+3     :     0.008311
      f-3     :     0.004844
 16 C s       :     2.787723  s :     2.787723
      pz      :     1.016225  p :     3.020170
      px      :     0.982421
      py      :     1.021524
      dz2     :     0.082396  d :     0.408506
      dxz     :     0.108447
      dyz     :     0.060472
      dx2y2   :     0.101206
      dxy     :     0.055986
      f0      :     0.008205  f :     0.045072
      f+1     :     0.006774
      f-1     :     0.006000
      f+2     :     0.005527
      f-2     :     0.007261
      f+3     :     0.005034
      f-3     :     0.006271
 17 C s       :     2.779193  s :     2.779193
      pz      :     1.018113  p :     3.030636
      px      :     0.991073
      py      :     1.021450
      dz2     :     0.093255  d :     0.420744
      dxz     :     0.079541
      dyz     :     0.084381
      dx2y2   :     0.060371
      dxy     :     0.103196
      f0      :     0.006690  f :     0.046821
      f+1     :     0.008796
      f-1     :     0.006166
      f+2     :     0.006438
      f-2     :     0.006101
      f+3     :     0.006672
      f-3     :     0.005958
 18 C s       :     2.789735  s :     2.789735
      pz      :     1.007849  p :     3.018210
      px      :     0.996651
      py      :     1.013709
      dz2     :     0.100476  d :     0.400889
      dxz     :     0.087050
      dyz     :     0.039124
      dx2y2   :     0.103116
      dxy     :     0.071122
      f0      :     0.005060  f :     0.044285
      f+1     :     0.006962
      f-1     :     0.006242
      f+2     :     0.004892
      f-2     :     0.008192
      f+3     :     0.005712
      f-3     :     0.007225
 19 C s       :     2.761618  s :     2.761618
      pz      :     1.012525  p :     3.029836
      px      :     0.991813
      py      :     1.025498
      dz2     :     0.085073  d :     0.437311
      dxz     :     0.104487
      dyz     :     0.081793
      dx2y2   :     0.053685
      dxy     :     0.112274
      f0      :     0.010058  f :     0.049807
      f+1     :     0.007338
      f-1     :     0.004185
      f+2     :     0.008815
      f-2     :     0.007409
      f+3     :     0.006001
      f-3     :     0.006000
 20 H s       :     0.801898  s :     0.801898
      pz      :     0.017634  p :     0.068148
      px      :     0.021385
      py      :     0.029129
 21 H s       :     0.792026  s :     0.792026
      pz      :     0.027367  p :     0.065749
      px      :     0.015425
      py      :     0.022957
 22 H s       :     0.802789  s :     0.802789
      pz      :     0.020635  p :     0.062968
      px      :     0.026947
      py      :     0.015385
 23 H s       :     0.805392  s :     0.805392
      pz      :     0.014349  p :     0.061857
      px      :     0.013522
      py      :     0.033987
 24 H s       :     0.801987  s :     0.801987
      pz      :     0.013925  p :     0.061848
      px      :     0.024560
      py      :     0.023363
 25 H s       :     0.805201  s :     0.805201
      pz      :     0.028710  p :     0.067475
      px      :     0.016896
      py      :     0.021868
 26 H s       :     0.803441  s :     0.803441
      pz      :     0.013084  p :     0.060948
      px      :     0.012457
      py      :     0.035408
 27 H s       :     0.801277  s :     0.801277
      pz      :     0.032783  p :     0.064531
      px      :     0.016093
      py      :     0.015655
 28 H s       :     0.803560  s :     0.803560
      pz      :     0.018743  p :     0.070264
      px      :     0.022407
      py      :     0.029115
 29 H s       :     0.801963  s :     0.801963
      pz      :     0.019091  p :     0.066001
      px      :     0.024930
      py      :     0.021981
 30 C s       :     2.798004  s :     2.798004
      pz      :     1.005588  p :     3.033707
      px      :     1.020385
      py      :     1.007735
      dz2     :     0.105656  d :     0.405946
      dxz     :     0.072185
      dyz     :     0.085103
      dx2y2   :     0.080735
      dxy     :     0.062267
      f0      :     0.006680  f :     0.043859
      f+1     :     0.008249
      f-1     :     0.008959
      f+2     :     0.005143
      f-2     :     0.006797
      f+3     :     0.004997
      f-3     :     0.003034
 31 C s       :     2.807026  s :     2.807026
      pz      :     0.998077  p :     3.026755
      px      :     1.018614
      py      :     1.010064
      dz2     :     0.057838  d :     0.386658
      dxz     :     0.105702
      dyz     :     0.088436
      dx2y2   :     0.058265
      dxy     :     0.076418
      f0      :     0.005939  f :     0.040284
      f+1     :     0.005385
      f-1     :     0.007067
      f+2     :     0.005481
      f-2     :     0.005910
      f+3     :     0.003418
      f-3     :     0.007083
 32 C s       :     2.798610  s :     2.798610
      pz      :     1.004664  p :     3.028285
      px      :     1.024007
      py      :     0.999614
      dz2     :     0.101516  d :     0.389566
      dxz     :     0.066197
      dyz     :     0.085248
      dx2y2   :     0.063598
      dxy     :     0.073007
      f0      :     0.006776  f :     0.042381
      f+1     :     0.008086
      f-1     :     0.008982
      f+2     :     0.005122
      f-2     :     0.005427
      f+3     :     0.005027
      f-3     :     0.002960
 33 C s       :     2.790941  s :     2.790941
      pz      :     1.006872  p :     3.030382
      px      :     1.008328
      py      :     1.015182
      dz2     :     0.085097  d :     0.395660
      dxz     :     0.075326
      dyz     :     0.098643
      dx2y2   :     0.065796
      dxy     :     0.070798
      f0      :     0.008696  f :     0.042996
      f+1     :     0.007590
      f-1     :     0.005637
      f+2     :     0.004749
      f-2     :     0.006356
      f+3     :     0.004497
      f-3     :     0.005471
 34 C s       :     2.796916  s :     2.796916
      pz      :     1.005036  p :     3.026274
      px      :     1.007976
      py      :     1.013262
      dz2     :     0.075763  d :     0.399980
      dxz     :     0.079573
      dyz     :     0.103523
      dx2y2   :     0.074362
      dxy     :     0.066759
      f0      :     0.009279  f :     0.042291
      f+1     :     0.005975
      f-1     :     0.005348
      f+2     :     0.006834
      f-2     :     0.005347
      f+3     :     0.004533
      f-3     :     0.004974
 35 H s       :     0.802638  s :     0.802638
      pz      :     0.013187  p :     0.061090
      px      :     0.017527
      py      :     0.030376
 36 H s       :     0.805582  s :     0.805582
      pz      :     0.012579  p :     0.061171
      px      :     0.034211
      py      :     0.014382
 37 H s       :     0.803487  s :     0.803487
      pz      :     0.022897  p :     0.065496
      px      :     0.024203
      py      :     0.018396
 38 H s       :     0.804050  s :     0.804050
      pz      :     0.020680  p :     0.058697
      px      :     0.023160
      py      :     0.014857
 39 H s       :     0.802852  s :     0.802852
      pz      :     0.012322  p :     0.058444
      px      :     0.018571
      py      :     0.027551
 40 H s       :     0.805894  s :     0.805894
      pz      :     0.016505  p :     0.070355
      px      :     0.037303
      py      :     0.016547
 41 H s       :     0.798115  s :     0.798115
      pz      :     0.022838  p :     0.065025
      px      :     0.016530
      py      :     0.025657
 42 H s       :     0.806084  s :     0.806084
      pz      :     0.016784  p :     0.068114
      px      :     0.033288
      py      :     0.018042
 43 H s       :     0.805836  s :     0.805836
      pz      :     0.016336  p :     0.062558
      px      :     0.030508
      py      :     0.015714
 44 H s       :     0.802467  s :     0.802467
      pz      :     0.021597  p :     0.066450
      px      :     0.015022
      py      :     0.029831
 45 C s       :     2.758567  s :     2.758567
      pz      :     0.997603  p :     3.022284
      px      :     1.013340
      py      :     1.011340
      dz2     :     0.087208  d :     0.427361
      dxz     :     0.078095
      dyz     :     0.096046
      dx2y2   :     0.069174
      dxy     :     0.096838
      f0      :     0.009028  f :     0.051913
      f+1     :     0.008540
      f-1     :     0.006314
      f+2     :     0.009071
      f-2     :     0.004344
      f+3     :     0.009700
      f-3     :     0.004917
 46 C s       :     2.768156  s :     2.768156
      pz      :     0.994024  p :     3.022956
      px      :     1.009008
      py      :     1.019924
      dz2     :     0.087020  d :     0.432937
      dxz     :     0.117377
      dyz     :     0.054454
      dx2y2   :     0.102893
      dxy     :     0.071193
      f0      :     0.007046  f :     0.049109
      f+1     :     0.007009
      f-1     :     0.006435
      f+2     :     0.004983
      f-2     :     0.009494
      f+3     :     0.006665
      f-3     :     0.007477
 47 C s       :     2.774017  s :     2.774017
      pz      :     0.995900  p :     3.008224
      px      :     0.998312
      py      :     1.014012
      dz2     :     0.098407  d :     0.425804
      dxz     :     0.103450
      dyz     :     0.074646
      dx2y2   :     0.045090
      dxy     :     0.104212
      f0      :     0.008904  f :     0.047556
      f+1     :     0.009307
      f-1     :     0.004398
      f+2     :     0.008371
      f-2     :     0.007067
      f+3     :     0.005773
      f-3     :     0.003735
 48 C s       :     2.757842  s :     2.757842
      pz      :     0.998309  p :     3.018201
      px      :     1.012471
      py      :     1.007421
      dz2     :     0.061931  d :     0.448214
      dxz     :     0.106115
      dyz     :     0.122188
      dx2y2   :     0.083027
      dxy     :     0.074953
      f0      :     0.007076  f :     0.052427
      f+1     :     0.014096
      f-1     :     0.003430
      f+2     :     0.007767
      f-2     :     0.007785
      f+3     :     0.007016
      f-3     :     0.005258
 49 C s       :     2.747442  s :     2.747442
      pz      :     1.000790  p :     3.018786
      px      :     1.003407
      py      :     1.014589
      dz2     :     0.113319  d :     0.457486
      dxz     :     0.113616
      dyz     :     0.077129
      dx2y2   :     0.097797
      dxy     :     0.055626
      f0      :     0.009579  f :     0.051911
      f+1     :     0.009077
      f-1     :     0.007350
      f+2     :     0.006085
      f-2     :     0.009945
      f+3     :     0.003882
      f-3     :     0.005994
 50 H s       :     0.800063  s :     0.800063
      pz      :     0.024971  p :     0.062860
      px      :     0.013953
      py      :     0.023936
 51 H s       :     0.803465  s :     0.803465
      pz      :     0.016397  p :     0.072627
      px      :     0.024986
      py      :     0.031244
 52 H s       :     0.800447  s :     0.800447
      pz      :     0.016116  p :     0.069473
      px      :     0.015544
      py      :     0.037812
 53 H s       :     0.797547  s :     0.797547
      pz      :     0.026907  p :     0.063904
      px      :     0.019313
      py      :     0.017684
 54 H s       :     0.802862  s :     0.802862
      pz      :     0.018529  p :     0.064696
      px      :     0.023300
      py      :     0.022867
 55 H s       :     0.795884  s :     0.795884
      pz      :     0.014466  p :     0.062521
      px      :     0.018696
      py      :     0.029360
 56 H s       :     0.804696  s :     0.804696
      pz      :     0.019612  p :     0.058060
      px      :     0.013412
      py      :     0.025036
 57 H s       :     0.797964  s :     0.797964
      pz      :     0.022436  p :     0.069860
      px      :     0.017961
      py      :     0.029462
 58 H s       :     0.798191  s :     0.798191
      pz      :     0.020452  p :     0.072527
      px      :     0.031875
      py      :     0.020201
 59 H s       :     0.796108  s :     0.796108
      pz      :     0.015332  p :     0.065905
      px      :     0.016144
      py      :     0.034429
 60 C s       :     2.784661  s :     2.784661
      pz      :     1.017242  p :     3.024307
      px      :     1.002155
      py      :     1.004909
      dz2     :     0.078181  d :     0.413647
      dxz     :     0.064536
      dyz     :     0.103008
      dx2y2   :     0.117307
      dxy     :     0.050615
      f0      :     0.007672  f :     0.045109
      f+1     :     0.005834
      f-1     :     0.005483
      f+2     :     0.006670
      f-2     :     0.007618
      f+3     :     0.006820
      f-3     :     0.005013
 61 C s       :     2.773121  s :     2.773121
      pz      :     1.008683  p :     3.023679
      px      :     1.003357
      py      :     1.011639
      dz2     :     0.087432  d :     0.424728
      dxz     :     0.103650
      dyz     :     0.070764
      dx2y2   :     0.091483
      dxy     :     0.071399
      f0      :     0.006083  f :     0.047346
      f+1     :     0.007942
      f-1     :     0.005964
      f+2     :     0.004664
      f-2     :     0.010025
      f+3     :     0.007005
      f-3     :     0.005664
 62 C s       :     2.766963  s :     2.766963
      pz      :     1.011901  p :     3.023346
      px      :     1.000838
      py      :     1.010606
      dz2     :     0.081090  d :     0.418684
      dxz     :     0.080968
      dyz     :     0.079836
      dx2y2   :     0.069672
      dxy     :     0.107116
      f0      :     0.005024  f :     0.046943
      f+1     :     0.006808
      f-1     :     0.007512
      f+2     :     0.006395
      f-2     :     0.006756
      f+3     :     0.007230
      f-3     :     0.007218
 63 C s       :     2.763721  s :     2.763721
      pz      :     1.017507  p :     3.031560
      px      :     1.011642
      py      :     1.002411
      dz2     :     0.066582  d :     0.425658
      dxz     :     0.106294
      dyz     :     0.075311
      dx2y2   :     0.106875
      dxy     :     0.070596
      f0      :     0.005872  f :     0.048356
      f+1     :     0.008656
      f-1     :     0.005414
      f+2     :     0.007559
      f-2     :     0.005137
      f+3     :     0.006128
      f-3     :     0.009591
 64 C s       :     2.775584  s :     2.775584
      pz      :     1.016057  p :     3.017662
      px      :     1.003373
      py      :     0.998231
      dz2     :     0.107189  d :     0.422035
      dxz     :     0.062657
      dyz     :     0.053694
      dx2y2   :     0.081497
      dxy     :     0.116998
      f0      :     0.005926  f :     0.047580
      f+1     :     0.004901
      f-1     :     0.005225
      f+2     :     0.008722
      f-2     :     0.007617
      f+3     :     0.007921
      f-3     :     0.007268
 65 H s       :     0.798382  s :     0.798382
      pz      :     0.020682  p :     0.065025
      px      :     0.015079
      py      :     0.029264
 66 H s       :     0.805677  s :     0.805677
      pz      :     0.014247  p :     0.062494
      px      :     0.035300
      py      :     0.012947
 67 H s       :     0.803737  s :     0.803737
      pz      :     0.029927  p :     0.068203
      px      :     0.018672
      py      :     0.019605
 68 H s       :     0.806104  s :     0.806104
      pz      :     0.015439  p :     0.065350
      px      :     0.014938
      py      :     0.034973
 69 H s       :     0.796833  s :     0.796833
      pz      :     0.032209  p :     0.070932
      px      :     0.018254
      py      :     0.020470
 70 H s       :     0.804047  s :     0.804047
      pz      :     0.016103  p :     0.066947
      px      :     0.027640
      py      :     0.023203
 71 H s       :     0.799179  s :     0.799179
      pz      :     0.019695  p :     0.068543
      px      :     0.015799
      py      :     0.033049
 72 H s       :     0.801407  s :     0.801407
      pz      :     0.027044  p :     0.066617
      px      :     0.023454
      py      :     0.016120
 73 H s       :     0.799993  s :     0.799993
      pz      :     0.012768  p :     0.055922
      px      :     0.020446
      py      :     0.022708
 74 H s       :     0.801998  s :     0.801998
      pz      :     0.038193  p :     0.070710
      px      :     0.016115
      py      :     0.016402
 75 C s       :     2.803353  s :     2.803353
      pz      :     1.001596  p :     3.017474
      px      :     1.005258
      py      :     1.010621
      dz2     :     0.080298  d :     0.391295
      dxz     :     0.086695
      dyz     :     0.088401
      dx2y2   :     0.068587
      dxy     :     0.067314
      f0      :     0.008504  f :     0.042283
      f+1     :     0.006375
      f-1     :     0.006629
      f+2     :     0.003823
      f-2     :     0.006321
      f+3     :     0.004910
      f-3     :     0.005721
 76 C s       :     2.780305  s :     2.780305
      pz      :     1.011544  p :     3.033971
      px      :     1.010729
      py      :     1.011698
      dz2     :     0.090437  d :     0.405294
      dxz     :     0.097552
      dyz     :     0.051661
      dx2y2   :     0.067807
      dxy     :     0.097836
      f0      :     0.006363  f :     0.045230
      f+1     :     0.007341
      f-1     :     0.006320
      f+2     :     0.006531
      f-2     :     0.006679
      f+3     :     0.006497
      f-3     :     0.005500
 77 C s       :     2.797961  s :     2.797961
      pz      :     0.993521  p :     3.022486
      px      :     1.014540
      py      :     1.014425
      dz2     :     0.098690  d :     0.393805
      dxz     :     0.077725
      dyz     :     0.081711
      dx2y2   :     0.067995
      dxy     :     0.067685
      f0      :     0.008617  f :     0.041096
      f+1     :     0.006027
      f-1     :     0.005487
      f+2     :     0.005255
      f-2     :     0.007538
      f+3     :     0.002976
      f-3     :     0.005196
 78 C s       :     2.814227  s :     2.814227
      pz      :     0.994366  p :     3.040999
      px      :     1.021528
      py      :     1.025105
      dz2     :     0.064004  d :     0.367940
      dxz     :     0.080375
      dyz     :     0.094731
      dx2y2   :     0.053991
      dxy     :     0.074839
      f0      :     0.004860  f :     0.038358
      f+1     :     0.006366
      f-1     :     0.006312
      f+2     :     0.005902
      f-2     :     0.005374
      f+3     :     0.006035
      f-3     :     0.003509
 79 C s       :     2.790076  s :     2.790076
      pz      :     1.004707  p :     3.038283
      px      :     1.013544
      py      :     1.020032
      dz2     :     0.101152  d :     0.404381
      dxz     :     0.093255
      dyz     :     0.067676
      dx2y2   :     0.100625
      dxy     :     0.041671
      f0      :     0.006631  f :     0.042832
      f+1     :     0.007921
      f-1     :     0.008702
      f+2     :     0.005116
      f-2     :     0.005104
      f+3     :     0.004120
      f-3     :     0.005237
 80 H s       :     0.797808  s :     0.797808
      pz      :     0.017656  p :     0.063909
      px      :     0.020990
      py      :     0.025264
 81 H s       :     0.804754  s :     0.804754
      pz      :     0.015787  p :     0.060093
      px      :     0.031865
      py      :     0.012441
 82 H s       :     0.804077  s :     0.804077
      pz      :     0.015512  p :     0.069990
      px      :     0.023254
      py      :     0.031224
 83 H s       :     0.799961  s :     0.799961
      pz      :     0.029205  p :     0.067635
      px      :     0.023504
      py      :     0.014926
 84 H s       :     0.805894  s :     0.805894
      pz      :     0.016069  p :     0.066912
      px      :     0.016592
      py      :     0.034250
 85 H s       :     0.799399  s :     0.799399
      pz      :     0.014553  p :     0.064103
      px      :     0.030553
      py      :     0.018997
 86 H s       :     0.807998  s :     0.807998
      pz      :     0.028608  p :     0.064965
      px      :     0.016620
      py      :     0.019736
 87 H s       :     0.803327  s :     0.803327
      pz      :     0.018962  p :     0.064908
      px      :     0.020049
      py      :     0.025897
 88 H s       :     0.808300  s :     0.808300
      pz      :     0.017562  p :     0.068798
      px      :     0.034304
      py      :     0.016932
 89 H s       :     0.800075  s :     0.800075
      pz      :     0.014380  p :     0.064292
      px      :     0.014195
      py      :     0.035717


                      *****************************
                      * 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      6.2413     6.0000    -0.2413     3.9959     3.6696     0.3264
  1 C      6.1918     6.0000    -0.1918     3.9801     3.6656     0.3146
  2 C      6.2257     6.0000    -0.2257     3.9836     3.6602     0.3234
  3 C      6.2516     6.0000    -0.2516     3.9945     3.6701     0.3244
  4 C      6.1957     6.0000    -0.1957     4.0171     3.7044     0.3126
  5 H      0.8906     1.0000     0.1094     0.9781     0.9236     0.0545
  6 H      0.8871     1.0000     0.1129     0.9771     0.9275     0.0496
  7 H      0.8814     1.0000     0.1186     0.9816     0.9338     0.0478
  8 H      0.9045     1.0000     0.0955     0.9906     0.9388     0.0518
  9 H      0.8932     1.0000     0.1068     0.9814     0.9286     0.0527
 10 H      0.8903     1.0000     0.1097     0.9820     0.9302     0.0518
 11 H      0.8899     1.0000     0.1101     0.9798     0.9279     0.0519
 12 H      0.8800     1.0000     0.1200     0.9737     0.9210     0.0527
 13 H      0.8864     1.0000     0.1136     0.9753     0.9249     0.0505
 14 H      0.8863     1.0000     0.1137     0.9808     0.9314     0.0493
 15 C      6.1789     6.0000    -0.1789     3.9724     3.6637     0.3086
 16 C      6.2446     6.0000    -0.2446     4.0013     3.6805     0.3208
 17 C      6.2192     6.0000    -0.2192     3.9537     3.6358     0.3179
 18 C      6.2236     6.0000    -0.2236     3.9822     3.6619     0.3203
 19 C      6.2295     6.0000    -0.2295     3.9914     3.6817     0.3097
 20 H      0.8823     1.0000     0.1177     0.9790     0.9304     0.0486
 21 H      0.8989     1.0000     0.1011     0.9786     0.9265     0.0521
 22 H      0.8830     1.0000     0.1170     0.9733     0.9217     0.0517
 23 H      0.8903     1.0000     0.1097     0.9752     0.9224     0.0528
 24 H      0.8932     1.0000     0.1068     0.9741     0.9211     0.0531
 25 H      0.8941     1.0000     0.1059     0.9814     0.9289     0.0525
 26 H      0.8847     1.0000     0.1153     0.9751     0.9230     0.0520
 27 H      0.8910     1.0000     0.1090     0.9815     0.9290     0.0525
 28 H      0.8864     1.0000     0.1136     0.9759     0.9271     0.0488
 29 H      0.8976     1.0000     0.1024     0.9748     0.9234     0.0514
 30 C      6.2463     6.0000    -0.2463     3.9676     3.6426     0.3250
 31 C      6.2310     6.0000    -0.2310     3.9951     3.6687     0.3264
 32 C      6.2281     6.0000    -0.2281     3.9966     3.6753     0.3213
 33 C      6.2065     6.0000    -0.2065     3.9851     3.6679     0.3172
 34 C      6.2369     6.0000    -0.2369     3.9806     3.6562     0.3244
 35 H      0.8927     1.0000     0.1073     0.9707     0.9165     0.0542
 36 H      0.8723     1.0000     0.1277     0.9681     0.9156     0.0525
 37 H      0.8890     1.0000     0.1110     0.9768     0.9247     0.0521
 38 H      0.8777     1.0000     0.1223     0.9724     0.9188     0.0536
 39 H      0.8918     1.0000     0.1082     0.9741     0.9203     0.0538
 40 H      0.8805     1.0000     0.1195     0.9797     0.9308     0.0489
 41 H      0.8915     1.0000     0.1085     0.9776     0.9257     0.0519
 42 H      0.8816     1.0000     0.1184     0.9773     0.9282     0.0491
 43 H      0.8836     1.0000     0.1164     0.9736     0.9214     0.0522
 44 H      0.8888     1.0000     0.1112     0.9749     0.9230     0.0519
 45 C      6.1942     6.0000    -0.1942     3.9783     3.6678     0.3105
 46 C      6.2592     6.0000    -0.2592     3.9811     3.6612     0.3199
 47 C      6.1793     6.0000    -0.1793     3.9980     3.6837     0.3143
 48 C      6.1905     6.0000    -0.1905     3.9769     3.6673     0.3097
 49 C      6.2335     6.0000    -0.2335     4.0211     3.7087     0.3124
 50 H      0.8893     1.0000     0.1107     0.9770     0.9269     0.0501
 51 H      0.8965     1.0000     0.1035     0.9884     0.9391     0.0492
 52 H      0.9020     1.0000     0.0980     0.9935     0.9415     0.0519
 53 H      0.8923     1.0000     0.1077     0.9686     0.9162     0.0524
 54 H      0.8837     1.0000     0.1163     0.9791     0.9289     0.0502
 55 H      0.8927     1.0000     0.1073     0.9779     0.9262     0.0517
 56 H      0.9441     1.0000     0.0559     1.0002     0.9422     0.0580
 57 H      0.8799     1.0000     0.1201     0.9759     0.9282     0.0477
 58 H      0.8938     1.0000     0.1062     0.9783     0.9281     0.0502
 59 H      0.8817     1.0000     0.1183     0.9735     0.9232     0.0504
 60 C      6.2428     6.0000    -0.2428     3.9915     3.6718     0.3197
 61 C      6.2417     6.0000    -0.2417     3.9915     3.6776     0.3139
 62 C      6.1826     6.0000    -0.1826     3.9864     3.6767     0.3097
 63 C      6.2574     6.0000    -0.2574     4.0225     3.7104     0.3121
 64 C      6.1773     6.0000    -0.1773     3.9962     3.6854     0.3108
 65 H      0.8991     1.0000     0.1009     0.9774     0.9247     0.0527
 66 H      0.8768     1.0000     0.1232     0.9751     0.9240     0.0511
 67 H      0.8993     1.0000     0.1007     0.9760     0.9254     0.0506
 68 H      0.8871     1.0000     0.1129     0.9777     0.9272     0.0505
 69 H      0.8943     1.0000     0.1057     0.9784     0.9288     0.0497
 70 H      0.8841     1.0000     0.1159     0.9768     0.9271     0.0496
 71 H      0.8899     1.0000     0.1101     0.9721     0.9217     0.0504
 72 H      0.8826     1.0000     0.1174     0.9767     0.9263     0.0504
 73 H      0.8975     1.0000     0.1025     0.9770     0.9227     0.0543
 74 H      0.8881     1.0000     0.1119     0.9775     0.9290     0.0486
 75 C      6.2091     6.0000    -0.2091     3.9994     3.6767     0.3227
 76 C      6.1888     6.0000    -0.1888     4.0002     3.6892     0.3110
 77 C      6.2225     6.0000    -0.2225     3.9880     3.6641     0.3239
 78 C      6.2747     6.0000    -0.2747     3.9647     3.6263     0.3384
 79 C      6.2423     6.0000    -0.2423     3.9735     3.6489     0.3247
 80 H      0.8994     1.0000     0.1006     0.9797     0.9270     0.0527
 81 H      0.8778     1.0000     0.1222     0.9778     0.9264     0.0514
 82 H      0.8956     1.0000     0.1044     0.9816     0.9326     0.0490
 83 H      0.8866     1.0000     0.1134     0.9794     0.9302     0.0492
 84 H      0.8745     1.0000     0.1255     0.9741     0.9242     0.0498
 85 H      0.8892     1.0000     0.1108     0.9743     0.9214     0.0529
 86 H      0.8977     1.0000     0.1023     0.9818     0.9274     0.0544
 87 H      0.8642     1.0000     0.1358     0.9664     0.9142     0.0522
 88 H      0.8860     1.0000     0.1140     0.9744     0.9236     0.0508
 89 H      0.8871     1.0000     0.1129     0.9722     0.9198     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9092 B(  0-C ,  4-C ) :   0.9225 B(  0-C ,  5-H ) :   0.9311 
B(  0-C ,  6-H ) :   0.9419 B(  1-C ,  2-C ) :   0.9136 B(  1-C ,  7-H ) :   0.9399 
B(  1-C ,  8-H ) :   0.9406 B(  2-C ,  3-C ) :   0.9118 B(  2-C ,  9-H ) :   0.9398 
B(  2-C , 10-H ) :   0.9370 B(  3-C ,  4-C ) :   0.9212 B(  3-C , 11-H ) :   0.9397 
B(  3-C , 12-H ) :   0.9324 B(  4-C , 13-H ) :   0.9340 B(  4-C , 14-H ) :   0.9408 
B( 15-C , 16-C ) :   0.9194 B( 15-C , 19-C ) :   0.9172 B( 15-C , 20-H ) :   0.9371 
B( 15-C , 21-H ) :   0.9389 B( 16-C , 17-C ) :   0.9039 B( 16-C , 22-H ) :   0.9376 
B( 16-C , 23-H ) :   0.9374 B( 17-C , 18-C ) :   0.9064 B( 17-C , 24-H ) :   0.9396 
B( 17-C , 25-H ) :   0.9396 B( 18-C , 19-C ) :   0.9166 B( 18-C , 26-H ) :   0.9327 
B( 18-C , 27-H ) :   0.9403 B( 19-C , 28-H ) :   0.9425 B( 19-C , 29-H ) :   0.9416 
B( 30-C , 31-C ) :   0.9163 B( 30-C , 34-C ) :   0.9017 B( 30-C , 35-H ) :   0.9396 
B( 30-C , 36-H ) :   0.9255 B( 31-C , 32-C ) :   0.9207 B( 31-C , 37-H ) :   0.9356 
B( 31-C , 38-H ) :   0.9272 B( 32-C , 33-C ) :   0.9171 B( 32-C , 39-H ) :   0.9331 
B( 32-C , 40-H ) :   0.9393 B( 33-C , 34-C ) :   0.9218 B( 33-C , 41-H ) :   0.9349 
B( 33-C , 42-H ) :   0.9347 B( 34-C , 43-H ) :   0.9340 B( 34-C , 44-H ) :   0.9360 
B( 45-C , 46-C ) :   0.9049 B( 45-C , 49-C ) :   0.9262 B( 45-C , 50-H ) :   0.9349 
B( 45-C , 51-H ) :   0.9486 B( 46-C , 47-C ) :   0.9225 B( 46-C , 52-H ) :   0.9340 
B( 46-C , 53-H ) :   0.9424 B( 47-C , 48-C ) :   0.9220 B( 47-C , 54-H ) :   0.9310 
B( 47-C , 55-H ) :   0.9411 B( 48-C , 49-C ) :   0.9320 B( 48-C , 56-H ) :   0.9244 
B( 48-C , 57-H ) :   0.9390 B( 49-C , 58-H ) :   0.9476 B( 49-C , 59-H ) :   0.9345 
B( 60-C , 61-C ) :   0.9121 B( 60-C , 64-C ) :   0.9273 B( 60-C , 65-H ) :   0.9369 
B( 60-C , 66-H ) :   0.9325 B( 61-C , 62-C ) :   0.9207 B( 61-C , 67-H ) :   0.9433 
B( 61-C , 68-H ) :   0.9353 B( 62-C , 63-C ) :   0.9214 B( 62-C , 69-H ) :   0.9481 
B( 62-C , 70-H ) :   0.9351 B( 63-C , 64-C ) :   0.9299 B( 63-C , 71-H ) :   0.9428 
B( 63-C , 72-H ) :   0.9366 B( 64-C , 73-H ) :   0.9298 B( 64-C , 74-H ) :   0.9413 
B( 75-C , 76-C ) :   0.9180 B( 75-C , 79-C ) :   0.9236 B( 75-C , 80-H ) :   0.9404 
B( 75-C , 81-H ) :   0.9269 B( 76-C , 77-C ) :   0.9309 B( 76-C , 82-H ) :   0.9345 
B( 76-C , 83-H ) :   0.9410 B( 77-C , 78-C ) :   0.8842 B( 77-C , 84-H ) :   0.9336 
B( 77-C , 85-H ) :   0.9435 B( 78-C , 79-C ) :   0.9021 B( 78-C , 86-H ) :   0.9345 
B( 78-C , 87-H ) :   0.9296 B( 79-C , 88-H ) :   0.9339 B( 79-C , 89-H ) :   0.9370 



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

Total time                : 1723.824 sec
Integral trafo            :   19.460 sec (  1.1%)
FC preparation            :   40.566 sec (  2.4%)
I/O of integrals          :    0.577 sec (  0.0%)
K(i,j) Operators          :  101.340 sec (  5.9%)
T(i,j) pair energies      :    9.104 sec (  0.5%)
V-calculation             :    0.145 sec (  0.0%)
V**(-1/2)                 :    1.023 sec (  0.1%)
Gamma(ia|P)               :   93.037 sec (  5.4%)
Gamma-Trafo               :    6.748 sec (  0.4%)
D(virtual)                :    2.748 sec (  0.2%)
D(internal)               :  262.001 sec ( 15.2%)
W(virtual)                :    5.484 sec (  0.3%)
W(internal)               :  537.040 sec ( 31.2%)
L(virtual)                :   81.293 sec (  4.7%)
L(internal)               :    3.399 sec (  0.2%)
G(D)                      :   20.273 sec (  1.2%)
G(Z)                      :   21.265 sec (  1.2%)
Z-Vector Solution         :   52.175 sec (  3.0%)
3-Index Derivative        :  107.619 sec (  6.2%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   21.558 sec (  1.3%)
Separable Gradient (COSX) :  162.087 sec (  9.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276041255 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00018429   0.02644341   0.00330527
  1:  -0.05908909   0.00005470  -0.00971627
  2:   0.00328528  -0.01294821   0.00448510
  3:  -0.00043909  -0.01992710   0.02589465
  4:   0.03288119  -0.01320392   0.00623954
  5:   0.00375568  -0.01830682   0.01178483
  6:   0.00653193  -0.01220370  -0.02431338
  7:   0.01812408   0.00055058  -0.00411957
  8:   0.00336326   0.00841165   0.00424603
  9:  -0.01258561   0.00613949  -0.00994623
 10:  -0.00306225   0.00461921   0.00904438
 11:   0.00673403  -0.00298836  -0.01349713
 12:   0.01270752   0.01817674  -0.00210511
 13:   0.00103359   0.00674719  -0.00100319
 14:  -0.01405735   0.00882822  -0.00044801
 15:  -0.03416852   0.01664017  -0.02798293
 16:   0.00170811  -0.02833209  -0.00234620
 17:  -0.01777065   0.03150712   0.00071842
 18:   0.00042007   0.00377134   0.01191979
 19:   0.00285956  -0.00975016   0.04752327
 20:  -0.00413802  -0.01438362  -0.00666335
 21:   0.00296531  -0.00520109  -0.01051958
 22:   0.01978442   0.00125337  -0.00538438
 23:   0.00874419   0.01170230  -0.00005531
 24:   0.01078581  -0.00588347  -0.00063160
 25:   0.01138951  -0.00078292   0.00309813
 26:  -0.01009530  -0.01911256   0.00560813
 27:   0.00658486   0.00941187  -0.00503436
 28:   0.00178524   0.01803989  -0.01687207
 29:  -0.00055785  -0.00930609   0.00566784
 30:  -0.01945686   0.03000777  -0.00078766
 31:  -0.01059209  -0.01888819   0.02102653
 32:   0.04670709  -0.00127350  -0.01229402
 33:   0.05162982  -0.00115655  -0.00547188
 34:  -0.00276200   0.01422284  -0.00022311
 35:   0.00235345  -0.01635681  -0.00325055
 36:  -0.01845050  -0.02158580   0.00771005
 37:  -0.00466065  -0.00361561  -0.00124250
 38:   0.02223713   0.00139043  -0.02377966
 39:  -0.01382958   0.02299067   0.00122006
 40:  -0.01276757   0.00063699   0.01837184
 41:  -0.01347987  -0.00230691   0.00212530
 42:  -0.00218457   0.01081142  -0.00399012
 43:  -0.01803297  -0.01050361   0.00681594
 44:  -0.00631011  -0.00395899  -0.00608054
 45:  -0.02249036   0.02018658  -0.01037084
 46:  -0.03657117   0.01111913   0.02494721
 47:  -0.01047893  -0.00242325   0.00552592
 48:  -0.00070413  -0.03151397  -0.01100522
 49:   0.04148020   0.02135781   0.01229961
 50:   0.00579701  -0.00906461  -0.00384193
 51:   0.02840869  -0.01299292   0.00721438
 52:  -0.00752229  -0.00910659  -0.01192574
 53:  -0.00514823  -0.00866043  -0.00317610
 54:  -0.00096118  -0.00226935   0.00755558
 55:   0.00233734  -0.00850142   0.00118570
 56:  -0.00651317   0.01763456   0.01876051
 57:  -0.00370530   0.01588637  -0.01538438
 58:   0.02984087  -0.00919651  -0.01475461
 59:  -0.01227662   0.00865108  -0.00765033
 60:   0.00183001   0.02256506   0.00744085
 61:  -0.00773547  -0.00981126   0.00347210
 62:   0.00098696   0.00212896  -0.00333441
 63:   0.01151192  -0.00374028  -0.00645926
 64:  -0.04083377  -0.01547313  -0.02257017
 65:  -0.00258728  -0.00799615   0.01197876
 66:   0.01437720  -0.00425619  -0.00360829
 67:  -0.00535484  -0.00689180  -0.01138964
 68:  -0.00150008   0.00176731   0.00550053
 69:   0.01508386  -0.01388020  -0.01631559
 70:   0.00228283   0.00338352   0.01119497
 71:  -0.00613012  -0.00801274  -0.01707606
 72:   0.00460609   0.01830248   0.00616295
 73:   0.02110542   0.02016808   0.01180597
 74:  -0.00804965   0.00248719   0.02306925
 75:  -0.01879786  -0.00521362   0.00008000
 76:   0.01009014   0.02562857  -0.02855832
 77:  -0.02525620   0.03595542  -0.03471338
 78:   0.02376426  -0.01702346   0.00334833
 79:  -0.01041428   0.01865046   0.00788566
 80:   0.01691139   0.00125770   0.00119090
 81:  -0.02395261   0.00558334  -0.00641759
 82:   0.00897346  -0.01776315   0.00662519
 83:   0.00301061  -0.00491075   0.01238075
 84:   0.00649805  -0.00140615  -0.00333489
 85:   0.00577224  -0.00535578   0.00550291
 86:   0.00141792  -0.00601485   0.01592638
 87:  -0.00370455  -0.01315135   0.02807717
 88:   0.00312565  -0.01264372  -0.01116096
 89:   0.00183494  -0.00555288   0.00457103

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.244074
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276041254964
-------------------------   --------------------


                            ***************************************
                            *     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  = (47.084013, 39.398572 26.911865)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.10385       0.46251      -0.13190
Nuclear contribution   :      0.04017      -0.39364       0.16067
                        -----------------------------------------
Total Dipole Moment    :     -0.06369       0.06887       0.02876
                        -----------------------------------------
Magnitude (a.u.)       :      0.09811
Magnitude (Debye)      :      0.24938



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002773     0.001842     0.001584 
Rotational constants in MHz :    83.120829    55.218279    47.489880 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.051767     0.056567     0.061209 
x,y,z [Debye]:     0.131580     0.143783     0.155582 

 

                         *** 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  = (47.084013, 39.398572 26.911865)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.10465       0.46215      -0.13216
Nuclear contribution   :      0.04017      -0.39364       0.16067
                        -----------------------------------------
Total Dipole Moment    :     -0.06448       0.06851       0.02851
                        -----------------------------------------
Magnitude (a.u.)       :      0.09831
Magnitude (Debye)      :      0.24988



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002773     0.001842     0.001584 
Rotational constants in MHz :    83.120829    55.218279    47.489880 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.051607     0.056177     0.062014 
x,y,z [Debye]:     0.131175     0.142789     0.157626 

 

                           *** 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  = (47.084013, 39.398572 26.911865)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.09210       0.44635      -0.13833
Nuclear contribution   :      0.04017      -0.39364       0.16067
                        -----------------------------------------
Total Dipole Moment    :     -0.05193       0.05272       0.02234
                        -----------------------------------------
Magnitude (a.u.)       :      0.07730
Magnitude (Debye)      :      0.19648



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002773     0.001842     0.001584 
Rotational constants in MHz :    83.120829    55.218279    47.489880 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.039646     0.043579     0.050042 
x,y,z [Debye]:     0.100771     0.110769     0.127196 

 

Timings for individual modules:

Sum of individual times         ...     1961.131 sec (=  32.686 min)
GTO integral calculation        ...        5.362 sec (=   0.089 min)   0.3 %
SCF iterations                  ...      228.280 sec (=   3.805 min)  11.6 %
MP2 module                      ...     1727.488 sec (=  28.791 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 47 seconds 283 msec
