
                                 *****************
                                 * 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  20.2  23.19  15.84  #1
| 14>   C  19.3  22.11  15.16  #2
| 15>   C  19.85  22.01  13.68  #3
| 16>   C  20.56  23.34  13.41  #4
| 17>   C  20.68  24.13  14.73  #5
| 18>   H  20.94  22.67  16.43  #6
| 19>   H  19.61  23.66  16.61  #7
| 20>   H  18.2  22.3  15.12  #8
| 21>   H  19.47  21.09  15.58  #9
| 22>   H  19.08  21.66  12.91  #10
| 23>   H  20.66  21.23  13.64  #11
| 24>   H  20.05  24.02  12.73  #12
| 25>   H  21.48  23.22  12.85  #13
| 26>   H  20.04  25.01  14.73  #14
| 27>   H  21.75  24.49  14.92  #15
| 28>   C  18.82  16.46  16.89  #16
| 29>   C  17.56  16.34  15.91  #17
| 30>   C  16.95  17.74  15.75  #18
| 31>   C  18.05  18.66  16.36  #19
| 32>   C  18.92  17.85  17.38  #20
| 33>   H  19.71  16.09  16.44  #21
| 34>   H  18.52  15.72  17.69  #22
| 35>   H  16.82  15.64  16.34  #23
| 36>   H  17.82  15.88  14.94  #24
| 37>   H  15.97  17.89  16.28  #25
| 38>   H  16.6  18.09  14.73  #26
| 39>   H  17.68  19.66  16.68  #27
| 40>   H  18.71  18.97  15.57  #28
| 41>   H  18.44  17.98  18.36  #29
| 42>   H  19.95  18.26  17.44  #30
| 43>   C  23  17.6  15.07  #31
| 44>   C  23.35  16.72  13.89  #32
| 45>   C  22.33  17.07  12.81  #33
| 46>   C  21.08  17.61  13.53  #34
| 47>   C  21.57  18.22  14.85  #35
| 48>   H  23.65  18.44  15.12  #36
| 49>   H  23.1  17.08  16.05  #37
| 50>   H  23.16  15.74  14.21  #38
| 51>   H  24.42  16.87  13.56  #39
| 52>   H  22.05  16.16  12.19  #40
| 53>   H  22.86  17.84  12.24  #41
| 54>   H  20.41  16.73  13.84  #42
| 55>   H  20.49  18.42  13  #43
| 56>   H  20.98  17.88  15.68  #44
| 57>   H  21.65  19.22  14.82  #45
| 58>   C  26.8  19.51  13.65  #46
| 59>   C  27.97  20.08  14.47  #47
| 60>   C  29.01  20.53  13.55  #48
| 61>   C  28.39  20.45  12.1  #49
| 62>   C  27.17  19.51  12.16  #50
| 63>   H  25.87  20.13  13.81  #51
| 64>   H  26.52  18.53  14.09  #52
| 65>   H  28.42  19.4  15.15  #53
| 66>   H  27.66  20.85  15.11  #54
| 67>   H  30.02  20.06  13.68  #55
| 68>   H  29.12  21.58  13.88  #56
| 69>   H  29.24  20.27  11.38  #57
| 70>   H  28.06  21.49  11.89  #58
| 71>   H  27.43  18.49  11.79  #59
| 72>   H  26.41  19.92  11.53  #60
| 73>   C  18.85  16.19  10.82  #61
| 74>   C  18.89  17.06  9.59  #62
| 75>   C  17.76  18.16  9.74  #63
| 76>   C  16.86  17.65  10.91  #64
| 77>   C  17.63  16.53  11.64  #65
| 78>   H  19.81  16.41  11.33  #66
| 79>   H  18.8  15.16  10.55  #67
| 80>   H  18.75  16.64  8.58  #68
| 81>   H  19.9  17.52  9.44  #69
| 82>   H  17.18  18.41  8.79  #70
| 83>   H  18.21  19.08  10.05  #71
| 84>   H  16.01  17.05  10.44  #72
| 85>   H  16.49  18.44  11.61  #73
| 86>   H  17.04  15.68  11.82  #74
| 87>   H  18.01  16.8  12.63  #75
| 88>   C  23.62  10.87  16.65  #76
| 89>   C  22.83  11.75  15.68  #77
| 90>   C  23.16  13.24  15.95  #78
| 91>   C  24.2  13.16  17.06  #79
| 92>   C  24.74  11.69  17.17  #80
| 93>   H  23.99  9.95  16.24  #81
| 94>   H  23.01  10.54  17.51  #82
| 95>   H  21.74  11.64  15.71  #83
| 96>   H  23.13  11.53  14.69  #84
| 97>   H  22.23  13.77  16.24  #85
| 98>   H  23.61  13.79  15.14  #86
| 99>   H  23.83  13.6  18.03  #87
|100>   H  25.01  13.79  16.8  #88
|101>   H  24.95  11.43  18.2  #89
|102>   H  25.72  11.56  16.63  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.200000   23.190000   15.840000
  C     19.300000   22.110000   15.160000
  C     19.850000   22.010000   13.680000
  C     20.560000   23.340000   13.410000
  C     20.680000   24.130000   14.730000
  H     20.940000   22.670000   16.430000
  H     19.610000   23.660000   16.610000
  H     18.200000   22.300000   15.120000
  H     19.470000   21.090000   15.580000
  H     19.080000   21.660000   12.910000
  H     20.660000   21.230000   13.640000
  H     20.050000   24.020000   12.730000
  H     21.480000   23.220000   12.850000
  H     20.040000   25.010000   14.730000
  H     21.750000   24.490000   14.920000
  C     18.820000   16.460000   16.890000
  C     17.560000   16.340000   15.910000
  C     16.950000   17.740000   15.750000
  C     18.050000   18.660000   16.360000
  C     18.920000   17.850000   17.380000
  H     19.710000   16.090000   16.440000
  H     18.520000   15.720000   17.690000
  H     16.820000   15.640000   16.340000
  H     17.820000   15.880000   14.940000
  H     15.970000   17.890000   16.280000
  H     16.600000   18.090000   14.730000
  H     17.680000   19.660000   16.680000
  H     18.710000   18.970000   15.570000
  H     18.440000   17.980000   18.360000
  H     19.950000   18.260000   17.440000
  C     23.000000   17.600000   15.070000
  C     23.350000   16.720000   13.890000
  C     22.330000   17.070000   12.810000
  C     21.080000   17.610000   13.530000
  C     21.570000   18.220000   14.850000
  H     23.650000   18.440000   15.120000
  H     23.100000   17.080000   16.050000
  H     23.160000   15.740000   14.210000
  H     24.420000   16.870000   13.560000
  H     22.050000   16.160000   12.190000
  H     22.860000   17.840000   12.240000
  H     20.410000   16.730000   13.840000
  H     20.490000   18.420000   13.000000
  H     20.980000   17.880000   15.680000
  H     21.650000   19.220000   14.820000
  C     26.800000   19.510000   13.650000
  C     27.970000   20.080000   14.470000
  C     29.010000   20.530000   13.550000
  C     28.390000   20.450000   12.100000
  C     27.170000   19.510000   12.160000
  H     25.870000   20.130000   13.810000
  H     26.520000   18.530000   14.090000
  H     28.420000   19.400000   15.150000
  H     27.660000   20.850000   15.110000
  H     30.020000   20.060000   13.680000
  H     29.120000   21.580000   13.880000
  H     29.240000   20.270000   11.380000
  H     28.060000   21.490000   11.890000
  H     27.430000   18.490000   11.790000
  H     26.410000   19.920000   11.530000
  C     18.850000   16.190000   10.820000
  C     18.890000   17.060000    9.590000
  C     17.760000   18.160000    9.740000
  C     16.860000   17.650000   10.910000
  C     17.630000   16.530000   11.640000
  H     19.810000   16.410000   11.330000
  H     18.800000   15.160000   10.550000
  H     18.750000   16.640000    8.580000
  H     19.900000   17.520000    9.440000
  H     17.180000   18.410000    8.790000
  H     18.210000   19.080000   10.050000
  H     16.010000   17.050000   10.440000
  H     16.490000   18.440000   11.610000
  H     17.040000   15.680000   11.820000
  H     18.010000   16.800000   12.630000
  C     23.620000   10.870000   16.650000
  C     22.830000   11.750000   15.680000
  C     23.160000   13.240000   15.950000
  C     24.200000   13.160000   17.060000
  C     24.740000   11.690000   17.170000
  H     23.990000    9.950000   16.240000
  H     23.010000   10.540000   17.510000
  H     21.740000   11.640000   15.710000
  H     23.130000   11.530000   14.690000
  H     22.230000   13.770000   16.240000
  H     23.610000   13.790000   15.140000
  H     23.830000   13.600000   18.030000
  H     25.010000   13.790000   16.800000
  H     24.950000   11.430000   18.200000
  H     25.720000   11.560000   16.630000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.172468   43.822749   29.933262
   1 C     6.0000    0    12.011   36.471714   41.781845   28.648248
   2 C     6.0000    0    12.011   37.511064   41.592872   25.851454
   3 C     6.0000    0    12.011   38.852769   44.106208   25.341227
   4 C     6.0000    0    12.011   39.079536   45.599092   27.835666
   5 H     1.0000    0     1.008   39.570865   42.840091   31.048200
   6 H     1.0000    0     1.008   37.057529   44.710920   31.388351
   7 H     1.0000    0     1.008   34.393016   42.140893   28.572659
   8 H     1.0000    0     1.008   36.792968   39.854324   29.441933
   9 H     1.0000    0     1.008   36.055975   40.931468   24.396364
  10 H     1.0000    0     1.008   39.041742   40.118886   25.775864
  11 H     1.0000    0     1.008   37.889009   45.391222   24.056214
  12 H     1.0000    0     1.008   40.591317   43.879441   24.282981
  13 H     1.0000    0     1.008   37.870112   47.262051   27.835666
  14 H     1.0000    0     1.008   41.101543   46.279393   28.194714
  15 C     6.0000    0    12.011   35.564646   31.104892   31.917474
  16 C     6.0000    0    12.011   33.183591   30.878125   30.065543
  17 C     6.0000    0    12.011   32.030858   33.523742   29.763187
  18 C     6.0000    0    12.011   34.109557   35.262290   30.915920
  19 C     6.0000    0    12.011   35.753618   33.731611   32.843440
  20 H     1.0000    0     1.008   37.246502   30.405693   31.067098
  21 H     1.0000    0     1.008   34.997728   29.706495   33.429255
  22 H     1.0000    0     1.008   31.785194   29.555317   30.878125
  23 H     1.0000    0     1.008   33.674920   30.008851   28.232508
  24 H     1.0000    0     1.008   30.178926   33.807201   30.764741
  25 H     1.0000    0     1.008   31.369454   34.185146   27.835666
  26 H     1.0000    0     1.008   33.410358   37.152016   31.520632
  27 H     1.0000    0     1.008   35.356776   35.848105   29.423036
  28 H     1.0000    0     1.008   34.846550   33.977276   34.695372
  29 H     1.0000    0     1.008   37.700036   34.506399   32.956824
  30 C     6.0000    0    12.011   43.463701   33.259180   28.478173
  31 C     6.0000    0    12.011   44.125105   31.596221   26.248296
  32 C     6.0000    0    12.011   42.197585   32.257625   24.207392
  33 C     6.0000    0    12.011   39.835427   33.278077   25.567995
  34 C     6.0000    0    12.011   40.761393   34.430810   28.062433
  35 H     1.0000    0     1.008   44.692023   34.846550   28.572659
  36 H     1.0000    0     1.008   43.652674   32.276522   30.330104
  37 H     1.0000    0     1.008   43.766057   29.744289   26.853008
  38 H     1.0000    0     1.008   46.147112   31.879680   25.624686
  39 H     1.0000    0     1.008   41.668461   30.537974   23.035762
  40 H     1.0000    0     1.008   43.199139   33.712714   23.130248
  41 H     1.0000    0     1.008   38.569310   31.615118   26.153810
  42 H     1.0000    0     1.008   38.720488   34.808755   24.566440
  43 H     1.0000    0     1.008   39.646454   33.788303   29.630906
  44 H     1.0000    0     1.008   40.912571   36.320536   28.005741
  45 C     6.0000    0    12.011   50.644660   36.868557   25.794762
  46 C     6.0000    0    12.011   52.855640   37.945701   27.344337
  47 C     6.0000    0    12.011   54.820955   38.796078   25.605789
  48 C     6.0000    0    12.011   53.649325   38.644899   22.865686
  49 C     6.0000    0    12.011   51.343859   36.868557   22.979070
  50 H     1.0000    0     1.008   48.887215   38.040187   26.097118
  51 H     1.0000    0     1.008   50.115537   35.016625   26.626241
  52 H     1.0000    0     1.008   53.706017   36.660687   28.629351
  53 H     1.0000    0     1.008   52.269825   39.400790   28.553762
  54 H     1.0000    0     1.008   56.729579   37.907906   25.851454
  55 H     1.0000    0     1.008   55.028825   40.780290   26.229399
  56 H     1.0000    0     1.008   55.255592   38.304749   21.505083
  57 H     1.0000    0     1.008   53.025715   40.610215   22.468844
  58 H     1.0000    0     1.008   51.835188   34.941036   22.279871
  59 H     1.0000    0     1.008   49.907667   37.643345   21.788542
  60 C     6.0000    0    12.011   35.621338   30.594666   20.446837
  61 C     6.0000    0    12.011   35.696927   32.238728   18.122474
  62 C     6.0000    0    12.011   33.561536   34.317427   18.405933
  63 C     6.0000    0    12.011   31.860783   33.353666   20.616912
  64 C     6.0000    0    12.011   33.315872   31.237173   21.996412
  65 H     1.0000    0     1.008   37.435475   31.010406   21.410597
  66 H     1.0000    0     1.008   35.526851   28.648248   19.936611
  67 H     1.0000    0     1.008   35.432365   31.445043   16.213850
  68 H     1.0000    0     1.008   37.605550   33.108002   17.839015
  69 H     1.0000    0     1.008   32.465495   34.789858   16.610693
  70 H     1.0000    0     1.008   34.411913   36.055975   18.991748
  71 H     1.0000    0     1.008   30.254515   32.219831   19.728741
  72 H     1.0000    0     1.008   31.161584   34.846550   21.939720
  73 H     1.0000    0     1.008   32.200933   29.630906   22.336563
  74 H     1.0000    0     1.008   34.033968   31.747399   23.867241
  75 C     6.0000    0    12.011   44.635331   20.541323   31.463940
  76 C     6.0000    0    12.011   43.142448   22.204282   29.630906
  77 C     6.0000    0    12.011   43.766057   25.019974   30.141132
  78 C     6.0000    0    12.011   45.731372   24.868796   32.238728
  79 C     6.0000    0    12.011   46.751825   22.090899   32.446598
  80 H     1.0000    0     1.008   45.334530   18.802775   30.689152
  81 H     1.0000    0     1.008   43.482598   19.917713   33.089105
  82 H     1.0000    0     1.008   41.082646   21.996412   29.687598
  83 H     1.0000    0     1.008   43.709365   21.788542   27.760077
  84 H     1.0000    0     1.008   42.008612   26.021529   30.689152
  85 H     1.0000    0     1.008   44.616434   26.059323   28.610454
  86 H     1.0000    0     1.008   45.032174   25.700275   34.071762
  87 H     1.0000    0     1.008   47.262051   26.059323   31.747399
  88 H     1.0000    0     1.008   47.148667   21.599570   34.393016
  89 H     1.0000    0     1.008   48.603756   21.845234   31.426146

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.561665777303     0.00000000     0.00000000
 C      2   1   0     1.582055624812   104.51917844     0.00000000
 C      3   2   1     1.531633115338   105.73439595   337.18773776
 C      1   2   3     1.531698403734   106.82591498    27.66824288
 H      1   2   3     1.079861102179   107.44639729   259.56406961
 H      1   2   3     1.077914653393   107.28632024   151.40775150
 H      2   1   3     1.117004923892   117.74211159   239.38685132
 H      2   1   3     1.116109313643   112.35727855   112.08935498
 H      3   2   1     1.143809424686   114.52378481   206.43428022
 H      3   2   1     1.125211091307   109.10695510    89.87158727
 H      4   3   2     1.088531120364   115.81028818   252.26433836
 H      4   3   2     1.083697374732   112.85959732   140.07787212
 H      5   1   2     1.088117640699   108.17978553    98.21962549
 H      5   1   2     1.144814395437   111.44509529   215.80444506
 C      9   2   1     4.855460843216   162.28654774   155.86106235
 C     16   9   2     1.600749824301    90.66936722    15.69619160
 C     17  16   9     1.535480380858   107.94757939   333.04901162
 C     18  17  16     1.558364527317   102.53666987    12.57000018
 C     16   9   2     1.477227132164    35.23142593   252.31844281
 H     16   9   2     1.063719887940    96.05829815   127.83655891
 H     16   9   2     1.130309692076   148.29603081   265.05420573
 H     17  16   9     1.105667219375   109.64417707   212.49446400
 H     17  16   9     1.104581368664   112.55455312    97.72887877
 H     18  17  16     1.124188596277   114.76178114   252.58999475
 H     18  17  16     1.133754823584   119.85837875   138.42612252
 H     19  18  17     1.113238518917   114.09332446   200.89791830
 H     19  18  17     1.075081392268   108.41699374    91.67146805
 H     20  16   9     1.098954048175   112.18137905   157.81776484
 H     20  16   9     1.110225202380   115.35448500   282.40422661
 C     21  16   9     3.870542597621   136.48803552    16.09037449
 C     31  21  16     1.513043290855   104.22731781   214.87380294
 C     32  31  21     1.526204442400   105.30156449    71.73678516
 C     33  32  31     1.540292180075   106.97686915   334.58441445
 C     34  33  32     1.534470592745   106.39940955    27.55728865
 H     31  21  16     1.063296760082   144.21042888    22.68516339
 H     31  21  16     1.113912025252    65.34110338   105.56319578
 H     32  31  21     1.048284312579   105.29142670   317.70717047
 H     32  31  21     1.129734482080   111.69560318   195.13972472
 H     33  32  31     1.136177802987   111.54163967   214.71234525
 H     33  32  31     1.094851588116   101.89788127    93.31354210
 H     34  33  32     1.148651383145   109.32520511   274.66911604
 H     34  33  32     1.133622512127   117.02146126   146.42608813
 H     35  34  33     1.073592101312   111.32544433   228.36910110
 H     35  34  33     1.003643362953   113.31765044   100.39106911
 C     39  32  31     3.555573090235   136.48295708   331.98421164
 C     46  39  32     1.538245754098   142.91629591    94.88665918
 C     47  46  39     1.459623239059   108.67415817   139.51391904
 C     48  47  46     1.579018682600   106.46394578     8.85305052
 C     46  39  32     1.535252422242    97.86006424   232.78036835
 H     46  39  32     1.129114697451    81.95000578   341.62894123
 H     46  39  32     1.110135126910    35.48623872   107.26034060
 H     47  46  39     1.061743848581   115.24294622    18.95282653
 H     47  46  39     1.048141211860   111.88591593   263.26976336
 H     48  47  46     1.121561411604   116.06471321   238.01550572
 H     48  47  46     1.106119342567   100.10603251   124.64802582
 H     49  48  47     1.128405955319   107.35204862   208.40031866
 H     49  48  47     1.111125555462   104.04883848    97.86337622
 H     50  46  39     1.115750868250   112.20990403   309.46201485
 H     50  46  39     1.068924693325   113.61903338    73.29864196
 C     42  34  33     3.441743744093    98.49788454   279.01477090
 C     61  42  34     1.507116452037   127.84453100   349.79355027
 C     62  61  42     1.584108582137   107.73629170   274.24019376
 C     63  62  61     1.561729810178   104.78898296   345.85284836
 C     61  42  34     1.508774337003    81.61987569   241.47723006
 H     61  42  34     1.109098733206    34.21494539    42.41947163
 H     61  42  34     1.065973733260   113.27312540   134.86071089
 H     62  61  42     1.102769241501   121.61759027   153.02611090
 H     62  61  42     1.119910710727   111.73756940    37.37532048
 H     63  62  61     1.140789200510   115.84857584   219.66667207
 H     63  62  61     1.070046727952   108.93348859   101.01855843
 H     64  63  62     1.141665450121   106.99358707   266.74063535
 H     64  63  62     1.118481112938   115.39458958   140.73334856
 H     65  61  42     1.050238068249   111.40879176   252.01304439
 H     65  61  42     1.094257739292   105.45652336     4.07233083
 C     38  32  31     5.466452231567   162.52742196   282.37223924
 C     76  38  32     1.529509725370    32.95364080   185.58844852
 C     77  76  38     1.549806439527   109.43153905   339.88064440
 C     78  77  76     1.523187447427   102.81748538     2.24115112
 C     76  38  32     1.482295517095    74.17691629     6.63921405
 H     76  38  32     1.073033084299   128.48409803   262.95834316
 H     76  38  32     1.104807675571   124.54788389   107.89798364
 H     77  76  38     1.095947079014   116.01427065   217.85594471
 H     77  76  38     1.057591603598   109.11474774    97.39327291
 H     78  77  76     1.109008566243   109.05395784   240.88923419
 H     78  77  76     1.077543502602   116.65947256   118.75433125
 H     79  78  77     1.127563745426   112.47994919   245.73012061
 H     79  78  77     1.058583959826   108.19193443   132.26709394
 H     80  76  38     1.082866566111   110.32754915   146.17798370
 H     80  76  38     1.126454615153   115.17193493   264.85910240

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.951120631820     0.00000000     0.00000000
 C      2   1   0     2.989651859525   104.51917844     0.00000000
 C      3   2   1     2.894367125633   105.73439595   337.18773776
 C      1   2   3     2.894490502821   106.82591498    27.66824288
 H      1   2   3     2.040641745793   107.44639729   259.56406961
 H      1   2   3     2.036963490654   107.28632024   151.40775150
 H      2   1   3     2.110833396398   117.74211159   239.38685132
 H      2   1   3     2.109140938304   112.35727855   112.08935498
 H      3   2   1     2.161486562054   114.52378481   206.43428022
 H      3   2   1     2.126340805421   109.10695510    89.87158727
 H      4   3   2     2.057025705738   115.81028818   252.26433836
 H      4   3   2     2.047891250292   112.85959732   140.07787212
 H      5   1   2     2.056244342409   108.17978553    98.21962549
 H      5   1   2     2.163385681547   111.44509529   215.80444506
 C      9   2   1     9.175491247656   162.28654774   155.86106235
 C     16   9   2     3.024978776852    90.66936722    15.69619160
 C     17  16   9     2.901637403831   107.94757939   333.04901162
 C     18  17  16     2.944882173447   102.53666987    12.57000018
 C     16   9   2     2.791554717387    35.23142593   252.31844281
 H     16   9   2     2.010139271413    96.05829815   127.83655891
 H     16   9   2     2.135975764540   148.29603081   265.05420573
 H     17  16   9     2.089408239873   109.64417707   212.49446400
 H     17  16   9     2.087356279407   112.55455312    97.72887877
 H     18  17  16     2.124408569842   114.76178114   252.58999475
 H     18  17  16     2.142486119586   119.85837875   138.42612252
 H     19  18  17     2.103715922485   114.09332446   200.89791830
 H     19  18  17     2.031609403060   108.41699374    91.67146805
 H     20  16   9     2.076722184815   112.18137905   157.81776484
 H     20  16   9     2.098021579476   115.35448500   282.40422661
 C     21  16   9     7.314265499180   136.48803552    16.09037449
 C     31  21  16     2.859237448482   104.22731781   214.87380294
 C     32  31  21     2.884108420509   105.30156449    71.73678516
 C     33  32  31     2.910730386562   106.97686915   334.58441445
 C     34  33  32     2.899729180844   106.39940955    27.55728865
 H     31  21  16     2.009339675640   144.21042888    22.68516339
 H     31  21  16     2.104988665007    65.34110338   105.56319578
 H     32  31  21     1.980970261261   105.29142670   317.70717047
 H     32  31  21     2.134888775178   111.69560318   195.13972472
 H     33  32  31     2.147064887085   111.54163967   214.71234525
 H     33  32  31     2.068969658828   101.89788127    93.31354210
 H     34  33  32     2.170636537493   109.32520511   274.66911604
 H     34  33  32     2.142236087167   117.02146126   146.42608813
 H     35  34  33     2.028795051021   111.32544433   228.36910110
 H     35  34  33     1.896611092109   113.31765044   100.39106911
 C     39  32  31     6.719059389683   136.48295708   331.98421164
 C     46  39  32     2.906863201912   142.91629591    94.88665918
 C     47  46  39     2.758288180528   108.67415817   139.51391904
 C     48  47  46     2.983912870459   106.46394578     8.85305052
 C     46  39  32     2.901206624477    97.86006424   232.78036835
 H     46  39  32     2.133717551968    81.95000578   341.62894123
 H     46  39  32     2.097851361506    35.48623872   107.26034060
 H     47  46  39     2.006405098194   115.24294622    18.95282653
 H     47  46  39     1.980699840092   111.88591593   263.26976336
 H     48  47  46     2.119443910306   116.06471321   238.01550572
 H     48  47  46     2.090262628884   100.10603251   124.64802582
 H     49  48  47     2.132378223439   107.35204862   208.40031866
 H     49  48  47     2.099723000224   104.04883848    97.86337622
 H     50  46  39     2.108463574677   112.20990403   309.46201485
 H     50  46  39     2.019974928170   113.61903338    73.29864196
 C     42  34  33     6.503953099472    98.49788454   279.01477090
 C     61  42  34     2.848037346277   127.84453100   349.79355027
 C     62  61  42     2.993531386633   107.73629170   274.24019376
 C     63  62  61     2.951241636418   104.78898296   345.85284836
 C     61  42  34     2.851170294825    81.61987569   241.47723006
 H     61  42  34     2.095892861239    34.21494539    42.41947163
 H     61  42  34     2.014398421815   113.27312540   134.86071089
 H     62  61  42     2.083931855348   121.61759027   153.02611090
 H     62  61  42     2.116324537718   111.73756940    37.37532048
 H     63  62  61     2.155779165499   115.84857584   219.66667207
 H     63  62  61     2.022095266327   108.93348859   101.01855843
 H     64  63  62     2.157435037289   106.99358707   266.74063535
 H     64  63  62     2.113622989417   115.39458958   140.73334856
 H     65  61  42     1.984662324410   111.40879176   252.01304439
 H     65  61  42     2.067847447185   105.45652336     4.07233083
 C     38  32  31    10.330097641824   162.52742196   282.37223924
 C     76  38  32     2.890354500118    32.95364080   185.58844852
 C     77  76  38     2.928709731294   109.43153905   339.88064440
 C     78  77  76     2.878407126264   102.81748538     2.24115112
 C     76  38  32     2.801132576849    74.17691629     6.63921405
 H     76  38  32     2.027738661962   128.48409803   262.95834316
 H     76  38  32     2.087783937483   124.54788389   107.89798364
 H     77  76  38     2.071039836608   116.01427065   217.85594471
 H     77  76  38     1.998558492334   109.11474774    97.39327291
 H     78  77  76     2.095722470372   109.05395784   240.88923419
 H     78  77  76     2.036262117304   116.65947256   118.75433125
 H     79  78  77     2.130786677394   112.47994919   245.73012061
 H     79  78  77     2.000433773832   108.19193443   132.26709394
 H     80  76  38     2.046321249529   110.32754915   146.17798370
 H     80  76  38     2.128690724931   115.17193493   264.85910240

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     77969
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141557
          la=0 lb=0:  27452 shell pairs
          la=1 lb=0:  24719 shell pairs
          la=1 lb=1:   5636 shell pairs
          la=2 lb=0:   8926 shell pairs
          la=2 lb=1:   3953 shell pairs
          la=2 lb=2:    713 shell pairs
          la=3 lb=0:   4055 shell pairs
          la=3 lb=1:   1789 shell pairs
          la=3 lb=2:    596 shell pairs
          la=3 lb=3:    130 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2872.739333665179 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.7 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            ....   2872.7393336652 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                        ... 5.471e-05
Time for diagonalization                   ...    0.254 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.241 sec
Total time needed                          ...    0.506 sec

Time for model grid setup =    1.173 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 (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46947
Total number of batches                      ...      789
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                  ...    95702
Total number of batches                      ...     1541
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                  ...   206290
Total number of batches                      ...     3267
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2292
UseSFitting                                  ... on

Time for X-Grid setup             =    4.231 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4234946748   0.000000000000 0.03511798  0.00041918  0.2189130 0.7000
  1  -1170.0673565889  -0.643861914143 0.02831656  0.00033570  0.1630068 0.7000
                               ***Turning on DIIS***
  2  -1170.4460460640  -0.378689475109 0.02085714  0.00022358  0.1209213 0.7000
  3  -1174.7968926758  -4.350846611725 0.05268738  0.00048457  0.0891605 0.0000
  4  -1171.0023649126   3.794527763157 0.00579506  0.00008933  0.0083314 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  -1171.25282201  -0.2504570938  0.000966  0.000966  0.002661  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22059843   0.0322235784  0.000387  0.000470  0.002119  0.000032
  7  -1171.22073229  -0.0001338609  0.000144  0.000289  0.000998  0.000014
  8  -1171.22075314  -0.0000208513  0.000061  0.000047  0.000240  0.000003
  9  -1171.22075445  -0.0000013131  0.000014  0.000012  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.411414258 Eh
New exchange energy                            =   -177.411550444 Eh
Exchange energy change after final integration =     -0.000136185 Eh
Total energy after final integration           =  -1171.220890642 Eh
Final COS-X integration done in                =    40.199 sec

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

Total Energy       :        -1171.22089064 Eh          -31870.54070 eV

Components:
Nuclear Repulsion  :         2872.73933367 Eh           78171.21142 eV
Electronic Energy  :        -4043.96022431 Eh         -110041.75212 eV
One Electron Energy:        -7298.22688347 Eh         -198594.84987 eV
Two Electron Energy:         3254.26665916 Eh           88553.09775 eV
Max COSX asymmetry :            0.00000585 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.33899789 Eh          -63711.07314 eV
Kinetic Energy     :         1170.11810725 Eh           31840.53244 eV
Virial Ratio       :            2.00094245


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

  Last Energy change         ...   -3.1146e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0370e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1930e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4675e-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     -11.223634      -305.4106 
   1   2.0000     -11.223051      -305.3947 
   2   2.0000     -11.221125      -305.3423 
   3   2.0000     -11.220745      -305.3320 
   4   2.0000     -11.220602      -305.3281 
   5   2.0000     -11.220277      -305.3193 
   6   2.0000     -11.219843      -305.3075 
   7   2.0000     -11.218833      -305.2800 
   8   2.0000     -11.218610      -305.2739 
   9   2.0000     -11.217883      -305.2541 
  10   2.0000     -11.216845      -305.2259 
  11   2.0000     -11.215515      -305.1897 
  12   2.0000     -11.215509      -305.1895 
  13   2.0000     -11.214691      -305.1673 
  14   2.0000     -11.211426      -305.0784 
  15   2.0000     -11.211423      -305.0783 
  16   2.0000     -11.211197      -305.0722 
  17   2.0000     -11.210640      -305.0570 
  18   2.0000     -11.209069      -305.0143 
  19   2.0000     -11.208766      -305.0060 
  20   2.0000     -11.207198      -304.9634 
  21   2.0000     -11.207088      -304.9604 
  22   2.0000     -11.205828      -304.9261 
  23   2.0000     -11.205188      -304.9087 
  24   2.0000     -11.204891      -304.9006 
  25   2.0000     -11.203065      -304.8509 
  26   2.0000     -11.200914      -304.7924 
  27   2.0000     -11.198944      -304.7388 
  28   2.0000     -11.195424      -304.6430 
  29   2.0000     -11.192829      -304.5724 
  30   2.0000      -1.114871       -30.3372 
  31   2.0000      -1.114110       -30.3165 
  32   2.0000      -1.113393       -30.2970 
  33   2.0000      -1.105044       -30.0698 
  34   2.0000      -1.104192       -30.0466 
  35   2.0000      -1.102936       -30.0124 
  36   2.0000      -0.978009       -26.6130 
  37   2.0000      -0.972213       -26.4553 
  38   2.0000      -0.969060       -26.3695 
  39   2.0000      -0.964216       -26.2377 
  40   2.0000      -0.959406       -26.1068 
  41   2.0000      -0.957613       -26.0580 
  42   2.0000      -0.954187       -25.9647 
  43   2.0000      -0.952160       -25.9096 
  44   2.0000      -0.951923       -25.9031 
  45   2.0000      -0.951797       -25.8997 
  46   2.0000      -0.946867       -25.7656 
  47   2.0000      -0.945873       -25.7385 
  48   2.0000      -0.778146       -21.1744 
  49   2.0000      -0.776648       -21.1337 
  50   2.0000      -0.773871       -21.0581 
  51   2.0000      -0.772114       -21.0103 
  52   2.0000      -0.770322       -20.9615 
  53   2.0000      -0.769046       -20.9268 
  54   2.0000      -0.768584       -20.9142 
  55   2.0000      -0.766457       -20.8564 
  56   2.0000      -0.765048       -20.8180 
  57   2.0000      -0.763936       -20.7878 
  58   2.0000      -0.762074       -20.7371 
  59   2.0000      -0.759440       -20.6654 
  60   2.0000      -0.664828       -18.0909 
  61   2.0000      -0.654655       -17.8141 
  62   2.0000      -0.653405       -17.7801 
  63   2.0000      -0.652081       -17.7440 
  64   2.0000      -0.646372       -17.5887 
  65   2.0000      -0.645713       -17.5707 
  66   2.0000      -0.644309       -17.5325 
  67   2.0000      -0.640618       -17.4321 
  68   2.0000      -0.640279       -17.4229 
  69   2.0000      -0.636913       -17.3313 
  70   2.0000      -0.634750       -17.2724 
  71   2.0000      -0.627335       -17.0707 
  72   2.0000      -0.592088       -16.1115 
  73   2.0000      -0.578432       -15.7399 
  74   2.0000      -0.572262       -15.5721 
  75   2.0000      -0.569932       -15.5086 
  76   2.0000      -0.566456       -15.4140 
  77   2.0000      -0.564465       -15.3599 
  78   2.0000      -0.562884       -15.3169 
  79   2.0000      -0.562650       -15.3105 
  80   2.0000      -0.560172       -15.2431 
  81   2.0000      -0.558188       -15.1891 
  82   2.0000      -0.553871       -15.0716 
  83   2.0000      -0.553689       -15.0666 
  84   2.0000      -0.500994       -13.6327 
  85   2.0000      -0.492982       -13.4147 
  86   2.0000      -0.488095       -13.2817 
  87   2.0000      -0.484784       -13.1916 
  88   2.0000      -0.484323       -13.1791 
  89   2.0000      -0.483773       -13.1641 
  90   2.0000      -0.483198       -13.1485 
  91   2.0000      -0.482471       -13.1287 
  92   2.0000      -0.479017       -13.0347 
  93   2.0000      -0.475921       -12.9505 
  94   2.0000      -0.473210       -12.8767 
  95   2.0000      -0.472401       -12.8547 
  96   2.0000      -0.469270       -12.7695 
  97   2.0000      -0.468264       -12.7421 
  98   2.0000      -0.466175       -12.6853 
  99   2.0000      -0.465340       -12.6626 
 100   2.0000      -0.463867       -12.6225 
 101   2.0000      -0.462519       -12.5858 
 102   2.0000      -0.458744       -12.4831 
 103   2.0000      -0.457246       -12.4423 
 104   2.0000      -0.454240       -12.3605 
 105   2.0000      -0.454037       -12.3550 
 106   2.0000      -0.453272       -12.3341 
 107   2.0000      -0.452844       -12.3225 
 108   2.0000      -0.449602       -12.2343 
 109   2.0000      -0.447439       -12.1754 
 110   2.0000      -0.446277       -12.1438 
 111   2.0000      -0.443671       -12.0729 
 112   2.0000      -0.439893       -11.9701 
 113   2.0000      -0.437953       -11.9173 
 114   2.0000      -0.436084       -11.8664 
 115   2.0000      -0.433436       -11.7944 
 116   2.0000      -0.432226       -11.7615 
 117   2.0000      -0.430184       -11.7059 
 118   2.0000      -0.426893       -11.6163 
 119   2.0000      -0.424901       -11.5621 
 120   0.0000       0.103901         2.8273 
 121   0.0000       0.118652         3.2287 
 122   0.0000       0.122749         3.3402 
 123   0.0000       0.131509         3.5785 
 124   0.0000       0.138575         3.7708 
 125   0.0000       0.139338         3.7916 
 126   0.0000       0.150212         4.0875 
 127   0.0000       0.151810         4.1310 
 128   0.0000       0.152897         4.1605 
 129   0.0000       0.157156         4.2764 
 130   0.0000       0.160973         4.3803 
 131   0.0000       0.163072         4.4374 
 132   0.0000       0.164179         4.4675 
 133   0.0000       0.166448         4.5293 
 134   0.0000       0.171099         4.6558 
 135   0.0000       0.174238         4.7413 
 136   0.0000       0.178067         4.8454 
 137   0.0000       0.181750         4.9457 
 138   0.0000       0.184139         5.0107 
 139   0.0000       0.185281         5.0418 
 140   0.0000       0.185827         5.0566 
 141   0.0000       0.190078         5.1723 
 142   0.0000       0.190558         5.1854 
 143   0.0000       0.193561         5.2671 
 144   0.0000       0.195198         5.3116 
 145   0.0000       0.199615         5.4318 
 146   0.0000       0.200874         5.4660 
 147   0.0000       0.203236         5.5303 
 148   0.0000       0.205263         5.5855 
 149   0.0000       0.207608         5.6493 
 150   0.0000       0.210680         5.7329 
 151   0.0000       0.213856         5.8193 
 152   0.0000       0.216374         5.8878 
 153   0.0000       0.220168         5.9911 
 154   0.0000       0.223038         6.0692 
 155   0.0000       0.225376         6.1328 
 156   0.0000       0.227217         6.1829 
 157   0.0000       0.230227         6.2648 
 158   0.0000       0.235028         6.3954 
 159   0.0000       0.239168         6.5081 
 160   0.0000       0.242099         6.5879 
 161   0.0000       0.243942         6.6380 
 162   0.0000       0.247721         6.7408 
 163   0.0000       0.249656         6.7935 
 164   0.0000       0.253040         6.8856 
 165   0.0000       0.256453         6.9784 
 166   0.0000       0.257736         7.0133 
 167   0.0000       0.261199         7.1076 
 168   0.0000       0.267876         7.2893 
 169   0.0000       0.271566         7.3897 
 170   0.0000       0.273088         7.4311 
 171   0.0000       0.276801         7.5321 
 172   0.0000       0.278840         7.5876 
 173   0.0000       0.280416         7.6305 
 174   0.0000       0.283443         7.7129 
 175   0.0000       0.283874         7.7246 
 176   0.0000       0.286457         7.7949 
 177   0.0000       0.288317         7.8455 
 178   0.0000       0.290923         7.9164 
 179   0.0000       0.293613         7.9896 
 180   0.0000       0.296422         8.0661 
 181   0.0000       0.296673         8.0729 
 182   0.0000       0.298199         8.1144 
 183   0.0000       0.300147         8.1674 
 184   0.0000       0.303626         8.2621 
 185   0.0000       0.305001         8.2995 
 186   0.0000       0.306327         8.3356 
 187   0.0000       0.308179         8.3860 
 188   0.0000       0.313762         8.5379 
 189   0.0000       0.314145         8.5483 
 190   0.0000       0.316269         8.6061 
 191   0.0000       0.319825         8.7029 
 192   0.0000       0.320714         8.7271 
 193   0.0000       0.327482         8.9112 
 194   0.0000       0.329385         8.9630 
 195   0.0000       0.333115         9.0645 
 196   0.0000       0.334300         9.0968 
 197   0.0000       0.338331         9.2065 
 198   0.0000       0.343488         9.3468 
 199   0.0000       0.344040         9.3618 
 200   0.0000       0.345403         9.3989 
 201   0.0000       0.348559         9.4848 
 202   0.0000       0.349497         9.5103 
 203   0.0000       0.350575         9.5396 
 204   0.0000       0.356036         9.6882 
 205   0.0000       0.359510         9.7828 
 206   0.0000       0.360059         9.7977 
 207   0.0000       0.361651         9.8410 
 208   0.0000       0.363593         9.8939 
 209   0.0000       0.366128         9.9628 
 210   0.0000       0.368733        10.0337 
 211   0.0000       0.372640        10.1400 
 212   0.0000       0.375065        10.2060 
 213   0.0000       0.377550        10.2736 
 214   0.0000       0.383248        10.4287 
 215   0.0000       0.385639        10.4938 
 216   0.0000       0.389787        10.6066 
 217   0.0000       0.395041        10.7496 
 218   0.0000       0.396249        10.7825 
 219   0.0000       0.398854        10.8534 
 220   0.0000       0.402025        10.9397 
 221   0.0000       0.406229        11.0541 
 222   0.0000       0.411353        11.1935 
 223   0.0000       0.414041        11.2666 
 224   0.0000       0.418747        11.3947 
 225   0.0000       0.420256        11.4357 
 226   0.0000       0.422788        11.5046 
 227   0.0000       0.425310        11.5733 
 228   0.0000       0.432020        11.7559 
 229   0.0000       0.434394        11.8205 
 230   0.0000       0.435693        11.8558 
 231   0.0000       0.441203        12.0058 
 232   0.0000       0.443264        12.0618 
 233   0.0000       0.450673        12.2634 
 234   0.0000       0.451767        12.2932 
 235   0.0000       0.455461        12.3937 
 236   0.0000       0.463165        12.6034 
 237   0.0000       0.464053        12.6275 
 238   0.0000       0.475512        12.9394 
 239   0.0000       0.480994        13.0885 
 240   0.0000       0.484086        13.1726 
 241   0.0000       0.485973        13.2240 
 242   0.0000       0.490331        13.3426 
 243   0.0000       0.499205        13.5841 
 244   0.0000       0.504581        13.7303 
 245   0.0000       0.505135        13.7454 
 246   0.0000       0.510078        13.8799 
 247   0.0000       0.510858        13.9012 
 248   0.0000       0.514022        13.9872 
 249   0.0000       0.517302        14.0765 
 250   0.0000       0.519646        14.1403 
 251   0.0000       0.523227        14.2377 
 252   0.0000       0.525665        14.3041 
 253   0.0000       0.527448        14.3526 
 254   0.0000       0.529104        14.3976 
 255   0.0000       0.532229        14.4827 
 256   0.0000       0.538108        14.6427 
 257   0.0000       0.539114        14.6700 
 258   0.0000       0.540625        14.7112 
 259   0.0000       0.542144        14.7525 
 260   0.0000       0.547825        14.9071 
 261   0.0000       0.549274        14.9465 
 262   0.0000       0.555787        15.1237 
 263   0.0000       0.557339        15.1660 
 264   0.0000       0.558776        15.2051 
 265   0.0000       0.562234        15.2992 
 266   0.0000       0.564385        15.3577 
 267   0.0000       0.565658        15.3923 
 268   0.0000       0.569786        15.5047 
 269   0.0000       0.570170        15.5151 
 270   0.0000       0.570830        15.5331 
 271   0.0000       0.572939        15.5905 
 272   0.0000       0.575463        15.6591 
 273   0.0000       0.576086        15.6761 
 274   0.0000       0.577660        15.7189 
 275   0.0000       0.579445        15.7675 
 276   0.0000       0.580314        15.7912 
 277   0.0000       0.584118        15.8947 
 278   0.0000       0.585051        15.9201 
 279   0.0000       0.586205        15.9514 
 280   0.0000       0.589839        16.0503 
 281   0.0000       0.591157        16.0862 
 282   0.0000       0.591605        16.0984 
 283   0.0000       0.593202        16.1419 
 284   0.0000       0.594535        16.1781 
 285   0.0000       0.595545        16.2056 
 286   0.0000       0.598316        16.2810 
 287   0.0000       0.599391        16.3103 
 288   0.0000       0.600319        16.3355 
 289   0.0000       0.601448        16.3662 
 290   0.0000       0.604792        16.4572 
 291   0.0000       0.605768        16.4838 
 292   0.0000       0.607269        16.5246 
 293   0.0000       0.609280        16.5794 
 294   0.0000       0.612810        16.6754 
 295   0.0000       0.613442        16.6926 
 296   0.0000       0.614656        16.7256 
 297   0.0000       0.616093        16.7647 
 298   0.0000       0.617152        16.7936 
 299   0.0000       0.620170        16.8757 
 300   0.0000       0.622162        16.9299 
 301   0.0000       0.625194        17.0124 
 302   0.0000       0.628189        17.0939 
 303   0.0000       0.629282        17.1236 
 304   0.0000       0.631037        17.1714 
 305   0.0000       0.632915        17.2225 
 306   0.0000       0.635275        17.2867 
 307   0.0000       0.637578        17.3494 
 308   0.0000       0.638835        17.3836 
 309   0.0000       0.643150        17.5010 
 310   0.0000       0.645041        17.5525 
 311   0.0000       0.649539        17.6749 
 312   0.0000       0.653523        17.7833 
 313   0.0000       0.655571        17.8390 
 314   0.0000       0.656266        17.8579 
 315   0.0000       0.660119        17.9627 
 316   0.0000       0.665358        18.1053 
 317   0.0000       0.667279        18.1576 
 318   0.0000       0.669202        18.2099 
 319   0.0000       0.673445        18.3254 
 320   0.0000       0.677817        18.4443 
 321   0.0000       0.681852        18.5541 
 322   0.0000       0.683262        18.5925 
 323   0.0000       0.685611        18.6564 
 324   0.0000       0.687154        18.6984 
 325   0.0000       0.690513        18.7898 
 326   0.0000       0.692667        18.8484 
 327   0.0000       0.694698        18.9037 
 328   0.0000       0.696623        18.9561 
 329   0.0000       0.700072        19.0499 
 330   0.0000       0.701531        19.0896 
 331   0.0000       0.706047        19.2125 
 332   0.0000       0.708896        19.2900 
 333   0.0000       0.709967        19.3192 
 334   0.0000       0.711482        19.3604 
 335   0.0000       0.713481        19.4148 
 336   0.0000       0.716611        19.5000 
 337   0.0000       0.718581        19.5536 
 338   0.0000       0.718710        19.5571 
 339   0.0000       0.725140        19.7321 
 340   0.0000       0.725812        19.7503 
 341   0.0000       0.727511        19.7966 
 342   0.0000       0.730811        19.8864 
 343   0.0000       0.732022        19.9193 
 344   0.0000       0.734580        19.9889 
 345   0.0000       0.737838        20.0776 
 346   0.0000       0.742881        20.2148 
 347   0.0000       0.749510        20.3952 
 348   0.0000       0.751437        20.4476 
 349   0.0000       0.755436        20.5564 
 350   0.0000       0.758682        20.6448 
 351   0.0000       0.764225        20.7956 
 352   0.0000       0.771827        21.0025 
 353   0.0000       0.775106        21.0917 
 354   0.0000       0.780729        21.2447 
 355   0.0000       0.783372        21.3166 
 356   0.0000       0.791065        21.5260 
 357   0.0000       0.791897        21.5486 
 358   0.0000       0.802743        21.8437 
 359   0.0000       0.806539        21.9470 
 360   0.0000       0.810182        22.0462 
 361   0.0000       0.817005        22.2318 
 362   0.0000       0.825457        22.4618 
 363   0.0000       0.829324        22.5670 
 364   0.0000       0.832413        22.6511 
 365   0.0000       0.834648        22.7119 
 366   0.0000       0.836842        22.7716 
 367   0.0000       0.839062        22.8320 
 368   0.0000       0.842568        22.9275 
 369   0.0000       0.847550        23.0630 
 370   0.0000       0.849041        23.1036 
 371   0.0000       0.858071        23.3493 
 372   0.0000       0.864830        23.5332 
 373   0.0000       0.865521        23.5520 
 374   0.0000       0.867692        23.6111 
 375   0.0000       0.870365        23.6838 
 376   0.0000       0.875704        23.8291 
 377   0.0000       0.883336        24.0368 
 378   0.0000       0.885560        24.0973 
 379   0.0000       0.890934        24.2436 
 380   0.0000       0.895652        24.3719 
 381   0.0000       0.904278        24.6067 
 382   0.0000       0.911375        24.7998 
 383   0.0000       0.914622        24.8881 
 384   0.0000       0.919135        25.0109 
 385   0.0000       0.925507        25.1843 
 386   0.0000       0.931730        25.3537 
 387   0.0000       0.938006        25.5245 
 388   0.0000       0.942919        25.6581 
 389   0.0000       0.947118        25.7724 
 390   0.0000       0.952421        25.9167 
 391   0.0000       0.968740        26.3608 
 392   0.0000       0.974788        26.5253 
 393   0.0000       0.981476        26.7073 
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 849   0.0000       3.097333        84.2827 
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 867   0.0000       3.169736        86.2529 
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 973   0.0000       3.621926        98.5576 
 974   0.0000       3.623075        98.5889 
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 976   0.0000       3.628661        98.7409 
 977   0.0000       3.629854        98.7734 
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 1003   0.0000       3.736926       101.6869 
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 1007   0.0000       3.753405       102.1353 
 1008   0.0000       3.757456       102.2456 
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 1020   0.0000       3.810116       103.6785 
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 1022   0.0000       3.817808       103.8878 
 1023   0.0000       3.820470       103.9603 
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 1025   0.0000       3.832582       104.2898 
 1026   0.0000       3.833483       104.3144 
 1027   0.0000       3.839924       104.4896 
 1028   0.0000       3.847774       104.7032 
 1029   0.0000       3.856141       104.9309 
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 1037   0.0000       3.885104       105.7191 
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 1046   0.0000       3.920718       106.6882 
 1047   0.0000       3.925559       106.8199 
 1048   0.0000       3.936621       107.1209 
 1049   0.0000       3.948855       107.4538 
 1050   0.0000       3.954141       107.5976 
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 1052   0.0000       3.962545       107.8263 
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 1055   0.0000       3.988860       108.5424 
 1056   0.0000       3.991544       108.6154 
 1057   0.0000       4.000567       108.8610 
 1058   0.0000       4.008300       109.0714 
 1059   0.0000       4.012744       109.1923 
 1060   0.0000       4.014117       109.2297 
 1061   0.0000       4.016139       109.2847 
 1062   0.0000       4.030644       109.6794 
 1063   0.0000       4.034956       109.7967 
 1064   0.0000       4.049285       110.1866 
 1065   0.0000       4.057827       110.4191 
 1066   0.0000       4.063575       110.5755 
 1067   0.0000       4.066171       110.6461 
 1068   0.0000       4.075842       110.9093 
 1069   0.0000       4.085013       111.1589 
 1070   0.0000       4.089808       111.2893 
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 1076   0.0000       4.134483       112.5050 
 1077   0.0000       4.139528       112.6423 
 1078   0.0000       4.150781       112.9485 
 1079   0.0000       4.168836       113.4398 
 1080   0.0000       4.177263       113.6691 
 1081   0.0000       4.183461       113.8378 
 1082   0.0000       4.189576       114.0042 
 1083   0.0000       4.192615       114.0868 
 1084   0.0000       4.196567       114.1944 
 1085   0.0000       4.198021       114.2339 
 1086   0.0000       4.199159       114.2649 
 1087   0.0000       4.203043       114.3706 
 1088   0.0000       4.207834       114.5010 
 1089   0.0000       4.213009       114.6418 
 1090   0.0000       4.216491       114.7365 
 1091   0.0000       4.218839       114.8004 
 1092   0.0000       4.224737       114.9609 
 1093   0.0000       4.227104       115.0253 
 1094   0.0000       4.231499       115.1449 
 1095   0.0000       4.233851       115.2089 
 1096   0.0000       4.237516       115.3087 
 1097   0.0000       4.241056       115.4050 
 1098   0.0000       4.241593       115.4196 
 1099   0.0000       4.248041       115.5951 
 1100   0.0000       4.253730       115.7499 
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 1103   0.0000       4.270214       116.1984 
 1104   0.0000       4.272062       116.2487 
 1105   0.0000       4.277886       116.4072 
 1106   0.0000       4.280588       116.4807 
 1107   0.0000       4.283148       116.5504 
 1108   0.0000       4.286398       116.6388 
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 1110   0.0000       4.295079       116.8750 
 1111   0.0000       4.299338       116.9909 
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 1113   0.0000       4.303784       117.1119 
 1114   0.0000       4.308477       117.2396 
 1115   0.0000       4.310117       117.2842 
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 1117   0.0000       4.318132       117.5023 
 1118   0.0000       4.319193       117.5312 
 1119   0.0000       4.333355       117.9166 
 1120   0.0000       4.336075       117.9906 
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 1122   0.0000       4.341096       118.1272 
 1123   0.0000       4.344048       118.2075 
 1124   0.0000       4.352546       118.4388 
 1125   0.0000       4.357197       118.5653 
 1126   0.0000       4.361135       118.6725 
 1127   0.0000       4.371309       118.9494 
 1128   0.0000       4.376635       119.0943 
 1129   0.0000       4.384770       119.3156 
 1130   0.0000       4.387586       119.3923 
 1131   0.0000       4.392441       119.5244 
 1132   0.0000       4.405468       119.8789 
 1133   0.0000       4.414198       120.1164 
 1134   0.0000       4.430420       120.5579 
 1135   0.0000       4.434596       120.6715 
 1136   0.0000       4.436286       120.7175 
 1137   0.0000       4.443647       120.9178 
 1138   0.0000       4.453247       121.1790 
 1139   0.0000       4.465583       121.5147 
 1140   0.0000       4.479852       121.9030 
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 1143   0.0000       4.489986       122.1787 
 1144   0.0000       4.494585       122.3039 
 1145   0.0000       4.496832       122.3650 
 1146   0.0000       4.499865       122.4475 
 1147   0.0000       4.517018       122.9143 
 1148   0.0000       4.518000       122.9410 
 1149   0.0000       4.523149       123.0811 
 1150   0.0000       4.529552       123.2554 
 1151   0.0000       4.549631       123.8018 
 1152   0.0000       4.553608       123.9100 
 1153   0.0000       4.561911       124.1359 
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 1155   0.0000       4.568214       124.3074 
 1156   0.0000       4.569808       124.3508 
 1157   0.0000       4.575286       124.4999 
 1158   0.0000       4.577065       124.5483 
 1159   0.0000       4.587057       124.8202 
 1160   0.0000       4.590479       124.9133 
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 1163   0.0000       4.602854       125.2500 
 1164   0.0000       4.608594       125.4062 
 1165   0.0000       4.619679       125.7079 
 1166   0.0000       4.623812       125.8203 
 1167   0.0000       4.623917       125.8232 
 1168   0.0000       4.625715       125.8721 
 1169   0.0000       4.638423       126.2179 
 1170   0.0000       4.644327       126.3786 
 1171   0.0000       4.646031       126.4249 
 1172   0.0000       4.654392       126.6525 
 1173   0.0000       4.674285       127.1938 
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 1176   0.0000       4.693924       127.7282 
 1177   0.0000       4.695830       127.7800 
 1178   0.0000       4.712703       128.2392 
 1179   0.0000       4.717331       128.3651 
 1180   0.0000       4.718605       128.3998 
 1181   0.0000       4.732623       128.7812 
 1182   0.0000       4.753305       129.3440 
 1183   0.0000       4.763568       129.6233 
 1184   0.0000       4.766520       129.7036 
 1185   0.0000       4.768904       129.7685 
 1186   0.0000       4.777215       129.9946 
 1187   0.0000       4.784866       130.2028 
 1188   0.0000       4.790184       130.3475 
 1189   0.0000       4.795304       130.4869 
 1190   0.0000       4.803245       130.7029 
 1191   0.0000       4.808373       130.8425 
 1192   0.0000       4.808730       130.8522 
 1193   0.0000       4.811364       130.9239 
 1194   0.0000       4.818796       131.1261 
 1195   0.0000       4.826627       131.3392 
 1196   0.0000       4.827754       131.3699 
 1197   0.0000       4.837783       131.6428 
 1198   0.0000       4.838770       131.6696 
 1199   0.0000       4.845871       131.8629 
 1200   0.0000       4.855676       132.1296 
 1201   0.0000       4.860776       132.2684 
 1202   0.0000       4.888788       133.0307 
 1203   0.0000       4.890559       133.0789 
 1204   0.0000       4.892974       133.1446 
 1205   0.0000       4.919037       133.8538 
 1206   0.0000       4.920945       133.9057 
 1207   0.0000       4.924991       134.0158 
 1208   0.0000       4.931297       134.1874 
 1209   0.0000       4.944616       134.5498 
 1210   0.0000       4.977107       135.4340 
 1211   0.0000       4.986675       135.6943 
 1212   0.0000       5.023083       136.6850 
 1213   0.0000       5.036125       137.0399 
 1214   0.0000       5.049366       137.4002 
 1215   0.0000       5.059618       137.6792 
 1216   0.0000       5.075719       138.1173 
 1217   0.0000       5.086282       138.4048 
 1218   0.0000       5.091098       138.5358 
 1219   0.0000       5.112411       139.1158 
 1220   0.0000       5.122844       139.3997 
 1221   0.0000       5.125293       139.4663 
 1222   0.0000       5.162778       140.4863 
 1223   0.0000       5.171411       140.7212 
 1224   0.0000       5.184333       141.0729 
 1225   0.0000       5.223245       142.1317 
 1226   0.0000       5.231419       142.3542 
 1227   0.0000       5.234432       142.4361 
 1228   0.0000       5.240572       142.6032 
 1229   0.0000       5.244387       142.7070 
 1230   0.0000       5.249042       142.8337 
 1231   0.0000       5.250773       142.8808 
 1232   0.0000       5.257687       143.0689 
 1233   0.0000       5.262254       143.1932 
 1234   0.0000       5.264295       143.2488 
 1235   0.0000       5.266914       143.3200 
 1236   0.0000       5.268669       143.3678 
 1237   0.0000       5.273881       143.5096 
 1238   0.0000       5.280214       143.6819 
 1239   0.0000       5.290551       143.9632 
 1240   0.0000       5.297950       144.1645 
 1241   0.0000       5.304445       144.3413 
 1242   0.0000       5.310149       144.4965 
 1243   0.0000       5.313652       144.5918 
 1244   0.0000       5.331008       145.0641 
 1245   0.0000       5.339466       145.2943 
 1246   0.0000       5.350812       145.6030 
 1247   0.0000       5.358384       145.8090 
 1248   0.0000       5.364959       145.9879 
 1249   0.0000       5.377665       146.3337 
 1250   0.0000       5.383029       146.4797 
 1251   0.0000       5.396269       146.8399 
 1252   0.0000       5.405329       147.0865 
 1253   0.0000       5.406891       147.1290 
 1254   0.0000       5.411601       147.2572 
 1255   0.0000       5.417754       147.4246 
 1256   0.0000       5.421561       147.5282 
 1257   0.0000       5.432785       147.8336 
 1258   0.0000       5.441279       148.0647 
 1259   0.0000       5.478836       149.0867 
 1260   0.0000      23.271404       633.2471 
 1261   0.0000      23.274401       633.3286 
 1262   0.0000      23.282737       633.5555 
 1263   0.0000      23.327431       634.7717 
 1264   0.0000      23.352090       635.4427 
 1265   0.0000      23.394648       636.6007 
 1266   0.0000      23.496943       639.3843 
 1267   0.0000      23.511950       639.7927 
 1268   0.0000      23.537055       640.4758 
 1269   0.0000      23.538843       640.5245 
 1270   0.0000      23.562896       641.1790 
 1271   0.0000      23.567802       641.3125 
 1272   0.0000      23.575406       641.5194 
 1273   0.0000      23.583630       641.7432 
 1274   0.0000      23.593884       642.0222 
 1275   0.0000      23.601226       642.2220 
 1276   0.0000      23.605579       642.3405 
 1277   0.0000      23.638860       643.2461 
 1278   0.0000      23.643486       643.3720 
 1279   0.0000      23.646510       643.4543 
 1280   0.0000      23.657251       643.7465 
 1281   0.0000      23.659036       643.7951 
 1282   0.0000      23.676149       644.2608 
 1283   0.0000      23.689892       644.6347 
 1284   0.0000      23.717518       645.3865 
 1285   0.0000      23.726442       645.6293 
 1286   0.0000      23.740665       646.0163 
 1287   0.0000      23.788239       647.3109 
 1288   0.0000      23.824201       648.2895 
 1289   0.0000      23.826033       648.3393 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.171649
   1 C :   -0.160112
   2 C :   -0.176021
   3 C :   -0.184706
   4 C :   -0.149522
   5 H :    0.088903
   6 H :    0.083268
   7 H :    0.091711
   8 H :    0.064409
   9 H :    0.102313
  10 H :    0.062213
  11 H :    0.081227
  12 H :    0.089383
  13 H :    0.086652
  14 H :    0.086791
  15 C :   -0.197173
  16 C :   -0.168405
  17 C :   -0.208006
  18 C :   -0.179449
  19 C :   -0.132555
  20 H :    0.092521
  21 H :    0.088556
  22 H :    0.091109
  23 H :    0.090230
  24 H :    0.086521
  25 H :    0.096947
  26 H :    0.094536
  27 H :    0.075653
  28 H :    0.083793
  29 H :    0.102525
  30 C :   -0.230391
  31 C :   -0.069875
  32 C :   -0.137823
  33 C :   -0.258403
  34 C :   -0.053715
  35 H :    0.079546
  36 H :    0.092735
  37 H :    0.026889
  38 H :    0.095769
  39 H :    0.090529
  40 H :    0.080112
  41 H :    0.087048
  42 H :    0.098414
  43 H :    0.010928
  44 H :    0.078430
  45 C :   -0.209479
  46 C :   -0.133303
  47 C :   -0.175841
  48 C :   -0.189957
  49 C :   -0.118345
  50 H :    0.081527
  51 H :    0.086505
  52 H :    0.078231
  53 H :    0.076526
  54 H :    0.088674
  55 H :    0.069194
  56 H :    0.093628
  57 H :    0.081935
  58 H :    0.086473
  59 H :    0.084125
  60 C :   -0.064178
  61 C :   -0.215787
  62 C :   -0.178023
  63 C :   -0.144100
  64 C :   -0.182814
  65 H :    0.049759
  66 H :    0.077263
  67 H :    0.086803
  68 H :    0.084194
  69 H :    0.093059
  70 H :    0.076461
  71 H :    0.071306
  72 H :    0.095283
  73 H :    0.081820
  74 H :    0.064159
  75 C :   -0.142244
  76 C :   -0.151565
  77 C :   -0.166692
  78 C :   -0.181917
  79 C :   -0.161465
  80 H :    0.083674
  81 H :    0.075781
  82 H :    0.084914
  83 H :    0.079306
  84 H :    0.073213
  85 H :    0.084400
  86 H :    0.087222
  87 H :    0.075455
  88 H :    0.080141
  89 H :    0.082824
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244759
   1 C :   -0.234643
   2 C :   -0.244891
   3 C :   -0.254518
   4 C :   -0.236899
   5 H :    0.119581
   6 H :    0.118730
   7 H :    0.119908
   8 H :    0.124631
   9 H :    0.123474
  10 H :    0.123725
  11 H :    0.121521
  12 H :    0.117236
  13 H :    0.123210
  14 H :    0.128035
  15 C :   -0.243352
  16 C :   -0.229507
  17 C :   -0.250546
  18 C :   -0.242917
  19 C :   -0.253750
  20 H :    0.112354
  21 H :    0.132293
  22 H :    0.120359
  23 H :    0.116974
  24 H :    0.120709
  25 H :    0.124223
  26 H :    0.117928
  27 H :    0.116246
  28 H :    0.125765
  29 H :    0.124374
  30 C :   -0.234271
  31 C :   -0.252201
  32 C :   -0.247888
  33 C :   -0.252833
  34 C :   -0.229803
  35 H :    0.115230
  36 H :    0.120485
  37 H :    0.116403
  38 H :    0.128007
  39 H :    0.127726
  40 H :    0.127820
  41 H :    0.133873
  42 H :    0.128062
  43 H :    0.122365
  44 H :    0.097794
  45 C :   -0.235970
  46 C :   -0.265388
  47 C :   -0.255255
  48 C :   -0.233909
  49 C :   -0.240169
  50 H :    0.125715
  51 H :    0.123411
  52 H :    0.121184
  53 H :    0.116687
  54 H :    0.120633
  55 H :    0.130581
  56 H :    0.122755
  57 H :    0.125843
  58 H :    0.125738
  59 H :    0.119109
  60 C :   -0.251271
  61 C :   -0.245968
  62 C :   -0.234260
  63 C :   -0.236675
  64 C :   -0.249972
  65 H :    0.134588
  66 H :    0.121595
  67 H :    0.118955
  68 H :    0.122032
  69 H :    0.121893
  70 H :    0.112536
  71 H :    0.133265
  72 H :    0.121376
  73 H :    0.113199
  74 H :    0.121883
  75 C :   -0.256599
  76 C :   -0.230865
  77 C :   -0.241532
  78 C :   -0.238794
  79 C :   -0.242362
  80 H :    0.119998
  81 H :    0.128149
  82 H :    0.121985
  83 H :    0.118267
  84 H :    0.121662
  85 H :    0.117380
  86 H :    0.123155
  87 H :    0.114174
  88 H :    0.121203
  89 H :    0.123781

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772818  s :     2.772818
      pz      :     0.997673  p :     3.034142
      px      :     1.023822
      py      :     1.012647
      dz2     :     0.063421  d :     0.398507
      dxz     :     0.096286
      dyz     :     0.102726
      dx2y2   :     0.051853
      dxy     :     0.084222
      f0      :     0.006432  f :     0.039292
      f+1     :     0.004709
      f-1     :     0.007668
      f+2     :     0.004419
      f-2     :     0.006461
      f+3     :     0.003410
      f-3     :     0.006194
  1 C s       :     2.797661  s :     2.797661
      pz      :     0.999140  p :     3.024134
      px      :     1.017204
      py      :     1.007789
      dz2     :     0.093102  d :     0.376350
      dxz     :     0.058754
      dyz     :     0.083206
      dx2y2   :     0.100728
      dxy     :     0.040560
      f0      :     0.005888  f :     0.036497
      f+1     :     0.007703
      f-1     :     0.005405
      f+2     :     0.004465
      f-2     :     0.005358
      f+3     :     0.003851
      f-3     :     0.003827
  2 C s       :     2.796251  s :     2.796251
      pz      :     0.998383  p :     3.021849
      px      :     1.014053
      py      :     1.009413
      dz2     :     0.084770  d :     0.388960
      dxz     :     0.081719
      dyz     :     0.073361
      dx2y2   :     0.047045
      dxy     :     0.102065
      f0      :     0.006408  f :     0.037830
      f+1     :     0.004050
      f-1     :     0.008509
      f+2     :     0.004672
      f-2     :     0.003685
      f+3     :     0.004143
      f-3     :     0.006363
  3 C s       :     2.771171  s :     2.771171
      pz      :     0.993963  p :     3.035395
      px      :     1.029111
      py      :     1.012321
      dz2     :     0.063976  d :     0.407642
      dxz     :     0.088665
      dyz     :     0.111056
      dx2y2   :     0.074101
      dxy     :     0.069844
      f0      :     0.008440  f :     0.040310
      f+1     :     0.003013
      f-1     :     0.006357
      f+2     :     0.005268
      f-2     :     0.007364
      f+3     :     0.004185
      f-3     :     0.005682
  4 C s       :     2.781401  s :     2.781401
      pz      :     1.006141  p :     3.018549
      px      :     1.007206
      py      :     1.005202
      dz2     :     0.110831  d :     0.396853
      dxz     :     0.061219
      dyz     :     0.091041
      dx2y2   :     0.049943
      dxy     :     0.083819
      f0      :     0.006364  f :     0.040096
      f+1     :     0.007568
      f-1     :     0.007281
      f+2     :     0.006843
      f-2     :     0.005960
      f+3     :     0.003765
      f-3     :     0.002315
  5 H s       :     0.819171  s :     0.819171
      pz      :     0.019591  p :     0.061248
      px      :     0.022962
      py      :     0.018695
  6 H s       :     0.820020  s :     0.820020
      pz      :     0.023417  p :     0.061250
      px      :     0.020858
      py      :     0.016974
  7 H s       :     0.824172  s :     0.824172
      pz      :     0.011414  p :     0.055920
      px      :     0.032996
      py      :     0.011509
  8 H s       :     0.818783  s :     0.818783
      pz      :     0.014584  p :     0.056586
      px      :     0.011291
      py      :     0.030711
  9 H s       :     0.824643  s :     0.824643
      pz      :     0.020080  p :     0.051883
      px      :     0.020213
      py      :     0.011590
 10 H s       :     0.822487  s :     0.822487
      pz      :     0.010970  p :     0.053788
      px      :     0.022493
      py      :     0.020325
 11 H s       :     0.818810  s :     0.818810
      pz      :     0.020491  p :     0.059669
      px      :     0.018387
      py      :     0.020791
 12 H s       :     0.822226  s :     0.822226
      pz      :     0.018705  p :     0.060538
      px      :     0.028991
      py      :     0.012842
 13 H s       :     0.817645  s :     0.817645
      pz      :     0.012078  p :     0.059146
      px      :     0.020740
      py      :     0.026328
 14 H s       :     0.821513  s :     0.821513
      pz      :     0.010279  p :     0.050451
      px      :     0.028823
      py      :     0.011349
 15 C s       :     2.772326  s :     2.772326
      pz      :     1.008757  p :     3.026535
      px      :     0.997688
      py      :     1.020089
      dz2     :     0.050816  d :     0.403412
      dxz     :     0.070674
      dyz     :     0.105682
      dx2y2   :     0.094097
      dxy     :     0.082143
      f0      :     0.004291  f :     0.041080
      f+1     :     0.003820
      f-1     :     0.007506
      f+2     :     0.006045
      f-2     :     0.005183
      f+3     :     0.007476
      f-3     :     0.006760
 16 C s       :     2.788486  s :     2.788486
      pz      :     1.015154  p :     3.023006
      px      :     1.002277
      py      :     1.005575
      dz2     :     0.066566  d :     0.380994
      dxz     :     0.063952
      dyz     :     0.077795
      dx2y2   :     0.073302
      dxy     :     0.099379
      f0      :     0.003838  f :     0.037021
      f+1     :     0.004813
      f-1     :     0.005123
      f+2     :     0.003928
      f-2     :     0.005866
      f+3     :     0.005403
      f-3     :     0.008050
 17 C s       :     2.787296  s :     2.787296
      pz      :     1.018619  p :     3.030176
      px      :     0.997516
      py      :     1.014041
      dz2     :     0.060674  d :     0.394599
      dxz     :     0.076320
      dyz     :     0.070765
      dx2y2   :     0.098496
      dxy     :     0.088344
      f0      :     0.003564  f :     0.038475
      f+1     :     0.002913
      f-1     :     0.004144
      f+2     :     0.006249
      f-2     :     0.006427
      f+3     :     0.007446
      f-3     :     0.007732
 18 C s       :     2.782586  s :     2.782586
      pz      :     1.019339  p :     3.025298
      px      :     1.011818
      py      :     0.994141
      dz2     :     0.063783  d :     0.398091
      dxz     :     0.097098
      dyz     :     0.067768
      dx2y2   :     0.085388
      dxy     :     0.084054
      f0      :     0.004509  f :     0.036941
      f+1     :     0.006260
      f-1     :     0.004347
      f+2     :     0.005340
      f-2     :     0.004756
      f+3     :     0.007101
      f-3     :     0.004629
 19 C s       :     2.770053  s :     2.770053
      pz      :     1.010232  p :     3.030599
      px      :     0.997900
      py      :     1.022467
      dz2     :     0.094503  d :     0.410469
      dxz     :     0.054565
      dyz     :     0.084982
      dx2y2   :     0.086426
      dxy     :     0.089993
      f0      :     0.003457  f :     0.042628
      f+1     :     0.005531
      f-1     :     0.006833
      f+2     :     0.008029
      f-2     :     0.006295
      f+3     :     0.006652
      f-3     :     0.005832
 20 H s       :     0.824155  s :     0.824155
      pz      :     0.018302  p :     0.063492
      px      :     0.029141
      py      :     0.016049
 21 H s       :     0.815096  s :     0.815096
      pz      :     0.021069  p :     0.052611
      px      :     0.012896
      py      :     0.018646
 22 H s       :     0.822827  s :     0.822827
      pz      :     0.015383  p :     0.056814
      px      :     0.021539
      py      :     0.019892
 23 H s       :     0.825177  s :     0.825177
      pz      :     0.029620  p :     0.057849
      px      :     0.012937
      py      :     0.015291
 24 H s       :     0.824590  s :     0.824590
      pz      :     0.017308  p :     0.054701
      px      :     0.026549
      py      :     0.010844
 25 H s       :     0.821840  s :     0.821840
      pz      :     0.029091  p :     0.053937
      px      :     0.012796
      py      :     0.012050
 26 H s       :     0.825654  s :     0.825654
      pz      :     0.013484  p :     0.056418
      px      :     0.013814
      py      :     0.029120
 27 H s       :     0.820686  s :     0.820686
      pz      :     0.025470  p :     0.063069
      px      :     0.021791
      py      :     0.015808
 28 H s       :     0.817338  s :     0.817338
      pz      :     0.028398  p :     0.056897
      px      :     0.016671
      py      :     0.011828
 29 H s       :     0.819582  s :     0.819582
      pz      :     0.011391  p :     0.056044
      px      :     0.030757
      py      :     0.013897
 30 C s       :     2.771226  s :     2.771226
      pz      :     1.001780  p :     3.019043
      px      :     1.000562
      py      :     1.016700
      dz2     :     0.103149  d :     0.402930
      dxz     :     0.064779
      dyz     :     0.075026
      dx2y2   :     0.062551
      dxy     :     0.097424
      f0      :     0.006058  f :     0.041073
      f+1     :     0.005408
      f-1     :     0.006643
      f+2     :     0.007060
      f-2     :     0.004347
      f+3     :     0.007736
      f-3     :     0.003820
 31 C s       :     2.764576  s :     2.764576
      pz      :     1.013390  p :     3.029489
      px      :     0.990381
      py      :     1.025719
      dz2     :     0.095852  d :     0.414325
      dxz     :     0.089730
      dyz     :     0.086991
      dx2y2   :     0.110004
      dxy     :     0.031748
      f0      :     0.008956  f :     0.043810
      f+1     :     0.006117
      f-1     :     0.005548
      f+2     :     0.006296
      f-2     :     0.009216
      f+3     :     0.004097
      f-3     :     0.003579
 32 C s       :     2.781086  s :     2.781086
      pz      :     1.007945  p :     3.019218
      px      :     1.006811
      py      :     1.004461
      dz2     :     0.051275  d :     0.406647
      dxz     :     0.101187
      dyz     :     0.103353
      dx2y2   :     0.073430
      dxy     :     0.077403
      f0      :     0.006862  f :     0.040938
      f+1     :     0.009152
      f-1     :     0.002158
      f+2     :     0.005631
      f-2     :     0.006725
      f+3     :     0.007027
      f-3     :     0.003383
 33 C s       :     2.788739  s :     2.788739
      pz      :     1.017927  p :     3.023315
      px      :     1.002223
      py      :     1.003165
      dz2     :     0.081541  d :     0.400388
      dxz     :     0.094835
      dyz     :     0.079339
      dx2y2   :     0.038028
      dxy     :     0.106645
      f0      :     0.008141  f :     0.040392
      f+1     :     0.007863
      f-1     :     0.003398
      f+2     :     0.007058
      f-2     :     0.005031
      f+3     :     0.005464
      f-3     :     0.003437
 34 C s       :     2.759886  s :     2.759886
      pz      :     1.008376  p :     3.041510
      px      :     1.001420
      py      :     1.031715
      dz2     :     0.088713  d :     0.387656
      dxz     :     0.101322
      dyz     :     0.047769
      dx2y2   :     0.093748
      dxy     :     0.056104
      f0      :     0.005494  f :     0.040750
      f+1     :     0.006608
      f-1     :     0.006970
      f+2     :     0.003552
      f-2     :     0.007223
      f+3     :     0.004427
      f-3     :     0.006478
 35 H s       :     0.821137  s :     0.821137
      pz      :     0.014060  p :     0.063633
      px      :     0.022239
      py      :     0.027334
 36 H s       :     0.824489  s :     0.824489
      pz      :     0.027431  p :     0.055026
      px      :     0.011652
      py      :     0.015943
 37 H s       :     0.817463  s :     0.817463
      pz      :     0.017850  p :     0.066134
      px      :     0.015279
      py      :     0.033006
 38 H s       :     0.819903  s :     0.819903
      pz      :     0.011883  p :     0.052090
      px      :     0.029533
      py      :     0.010673
 39 H s       :     0.820639  s :     0.820639
      pz      :     0.016153  p :     0.051635
      px      :     0.011107
      py      :     0.024376
 40 H s       :     0.813834  s :     0.813834
      pz      :     0.017877  p :     0.058346
      px      :     0.017848
      py      :     0.022620
 41 H s       :     0.816141  s :     0.816141
      pz      :     0.011869  p :     0.049985
      px      :     0.016219
      py      :     0.021897
 42 H s       :     0.818977  s :     0.818977
      pz      :     0.015123  p :     0.052961
      px      :     0.015562
      py      :     0.022276
 43 H s       :     0.814750  s :     0.814750
      pz      :     0.026654  p :     0.062885
      px      :     0.020470
      py      :     0.015761
 44 H s       :     0.827710  s :     0.827710
      pz      :     0.017699  p :     0.074496
      px      :     0.018597
      py      :     0.038201
 45 C s       :     2.780090  s :     2.780090
      pz      :     1.001667  p :     3.016384
      px      :     0.997759
      py      :     1.016959
      dz2     :     0.102628  d :     0.399500
      dxz     :     0.090098
      dyz     :     0.077255
      dx2y2   :     0.054600
      dxy     :     0.074920
      f0      :     0.005843  f :     0.039995
      f+1     :     0.009781
      f-1     :     0.006239
      f+2     :     0.006266
      f-2     :     0.004966
      f+3     :     0.002507
      f-3     :     0.004395
 46 C s       :     2.743766  s :     2.743766
      pz      :     0.997891  p :     3.032280
      px      :     1.014347
      py      :     1.020042
      dz2     :     0.064860  d :     0.441587
      dxz     :     0.108731
      dyz     :     0.111289
      dx2y2   :     0.070524
      dxy     :     0.086182
      f0      :     0.006843  f :     0.047754
      f+1     :     0.011009
      f-1     :     0.004074
      f+2     :     0.006208
      f-2     :     0.007144
      f+3     :     0.008877
      f-3     :     0.003600
 47 C s       :     2.771986  s :     2.771986
      pz      :     0.999849  p :     3.018745
      px      :     1.007351
      py      :     1.011546
      dz2     :     0.113803  d :     0.419800
      dxz     :     0.089548
      dyz     :     0.069638
      dx2y2   :     0.083069
      dxy     :     0.063742
      f0      :     0.005749  f :     0.044724
      f+1     :     0.010401
      f-1     :     0.006186
      f+2     :     0.008397
      f-2     :     0.006507
      f+3     :     0.001860
      f-3     :     0.005622
 48 C s       :     2.793165  s :     2.793165
      pz      :     0.993332  p :     3.016172
      px      :     1.005483
      py      :     1.017358
      dz2     :     0.073616  d :     0.387080
      dxz     :     0.114529
      dyz     :     0.051038
      dx2y2   :     0.085708
      dxy     :     0.062189
      f0      :     0.007773  f :     0.037492
      f+1     :     0.004755
      f-1     :     0.005594
      f+2     :     0.004494
      f-2     :     0.005035
      f+3     :     0.006167
      f-3     :     0.003675
 49 C s       :     2.776015  s :     2.776015
      pz      :     1.004544  p :     3.030839
      px      :     1.012009
      py      :     1.014286
      dz2     :     0.082287  d :     0.392998
      dxz     :     0.099533
      dyz     :     0.073450
      dx2y2   :     0.076502
      dxy     :     0.061227
      f0      :     0.008839  f :     0.040317
      f+1     :     0.005847
      f-1     :     0.006317
      f+2     :     0.003499
      f-2     :     0.006028
      f+3     :     0.005279
      f-3     :     0.004509
 50 H s       :     0.821462  s :     0.821462
      pz      :     0.010601  p :     0.052823
      px      :     0.024423
      py      :     0.017799
 51 H s       :     0.820358  s :     0.820358
      pz      :     0.014505  p :     0.056231
      px      :     0.013053
      py      :     0.028674
 52 H s       :     0.816030  s :     0.816030
      pz      :     0.021752  p :     0.062786
      px      :     0.018025
      py      :     0.023009
 53 H s       :     0.818572  s :     0.818572
      pz      :     0.021989  p :     0.064741
      px      :     0.016031
      py      :     0.026722
 54 H s       :     0.825538  s :     0.825538
      pz      :     0.010479  p :     0.053829
      px      :     0.028031
      py      :     0.015319
 55 H s       :     0.812739  s :     0.812739
      pz      :     0.014445  p :     0.056680
      px      :     0.012077
      py      :     0.030158
 56 H s       :     0.823191  s :     0.823191
      pz      :     0.019413  p :     0.054055
      px      :     0.023744
      py      :     0.010898
 57 H s       :     0.817823  s :     0.817823
      pz      :     0.012828  p :     0.056335
      px      :     0.013041
      py      :     0.030466
 58 H s       :     0.819664  s :     0.819664
      pz      :     0.012854  p :     0.054598
      px      :     0.012503
      py      :     0.029241
 59 H s       :     0.818770  s :     0.818770
      pz      :     0.020463  p :     0.062121
      px      :     0.024453
      py      :     0.017205
 60 C s       :     2.757486  s :     2.757486
      pz      :     1.013701  p :     3.026896
      px      :     1.003402
      py      :     1.009792
      dz2     :     0.089896  d :     0.421798
      dxz     :     0.104010
      dyz     :     0.073800
      dx2y2   :     0.109250
      dxy     :     0.044842
      f0      :     0.008799  f :     0.045092
      f+1     :     0.005921
      f-1     :     0.005836
      f+2     :     0.005733
      f-2     :     0.008454
      f+3     :     0.004088
      f-3     :     0.006261
 61 C s       :     2.781796  s :     2.781796
      pz      :     1.012753  p :     3.021804
      px      :     0.993499
      py      :     1.015552
      dz2     :     0.111968  d :     0.402749
      dxz     :     0.054452
      dyz     :     0.083891
      dx2y2   :     0.070317
      dxy     :     0.082122
      f0      :     0.006341  f :     0.039621
      f+1     :     0.006379
      f-1     :     0.005940
      f+2     :     0.003971
      f-2     :     0.006338
      f+3     :     0.003431
      f-3     :     0.007221
 62 C s       :     2.795165  s :     2.795165
      pz      :     1.005430  p :     3.028065
      px      :     1.007587
      py      :     1.015049
      dz2     :     0.075932  d :     0.374668
      dxz     :     0.087165
      dyz     :     0.057249
      dx2y2   :     0.067985
      dxy     :     0.086337
      f0      :     0.004397  f :     0.036361
      f+1     :     0.005751
      f-1     :     0.004925
      f+2     :     0.004159
      f-2     :     0.006065
      f+3     :     0.006940
      f-3     :     0.004124
 63 C s       :     2.793958  s :     2.793958
      pz      :     1.007533  p :     3.018180
      px      :     1.004969
      py      :     1.005678
      dz2     :     0.062687  d :     0.385975
      dxz     :     0.084273
      dyz     :     0.097054
      dx2y2   :     0.055291
      dxy     :     0.086670
      f0      :     0.006508  f :     0.038562
      f+1     :     0.005624
      f-1     :     0.004631
      f+2     :     0.005670
      f-2     :     0.005658
      f+3     :     0.004576
      f-3     :     0.005895
 64 C s       :     2.760713  s :     2.760713
      pz      :     1.004925  p :     3.033352
      px      :     1.014705
      py      :     1.013722
      dz2     :     0.094621  d :     0.413008
      dxz     :     0.084286
      dyz     :     0.058716
      dx2y2   :     0.072384
      dxy     :     0.103000
      f0      :     0.003601  f :     0.042899
      f+1     :     0.008440
      f-1     :     0.005080
      f+2     :     0.007502
      f-2     :     0.005941
      f+3     :     0.007861
      f-3     :     0.004473
 65 H s       :     0.809527  s :     0.809527
      pz      :     0.015703  p :     0.055884
      px      :     0.027582
      py      :     0.012600
 66 H s       :     0.816381  s :     0.816381
      pz      :     0.015473  p :     0.062023
      px      :     0.013793
      py      :     0.032757
 67 H s       :     0.822683  s :     0.822683
      pz      :     0.029854  p :     0.058363
      px      :     0.013584
      py      :     0.014925
 68 H s       :     0.823319  s :     0.823319
      pz      :     0.011492  p :     0.054649
      px      :     0.028064
      py      :     0.015093
 69 H s       :     0.826213  s :     0.826213
      pz      :     0.025115  p :     0.051895
      px      :     0.015700
      py      :     0.011080
 70 H s       :     0.824292  s :     0.824292
      pz      :     0.015971  p :     0.063171
      px      :     0.017917
      py      :     0.029283
 71 H s       :     0.815415  s :     0.815415
      pz      :     0.013665  p :     0.051320
      px      :     0.021058
      py      :     0.016597
 72 H s       :     0.823505  s :     0.823505
      pz      :     0.020033  p :     0.055119
      px      :     0.013166
      py      :     0.021920
 73 H s       :     0.821676  s :     0.821676
      pz      :     0.015862  p :     0.065125
      px      :     0.020702
      py      :     0.028562
 74 H s       :     0.819944  s :     0.819944
      pz      :     0.028895  p :     0.058173
      px      :     0.015669
      py      :     0.013609
 75 C s       :     2.758415  s :     2.758415
      pz      :     1.008082  p :     3.023834
      px      :     1.018642
      py      :     0.997111
      dz2     :     0.067261  d :     0.429678
      dxz     :     0.101695
      dyz     :     0.081562
      dx2y2   :     0.090536
      dxy     :     0.088624
      f0      :     0.004880  f :     0.044671
      f+1     :     0.007793
      f-1     :     0.005182
      f+2     :     0.005756
      f-2     :     0.005662
      f+3     :     0.009514
      f-3     :     0.005884
 76 C s       :     2.767789  s :     2.767789
      pz      :     1.018781  p :     3.023482
      px      :     1.006289
      py      :     0.998412
      dz2     :     0.098273  d :     0.398982
      dxz     :     0.037586
      dyz     :     0.081189
      dx2y2   :     0.112171
      dxy     :     0.069763
      f0      :     0.004290  f :     0.040613
      f+1     :     0.005349
      f-1     :     0.005602
      f+2     :     0.006275
      f-2     :     0.006203
      f+3     :     0.008415
      f-3     :     0.004480
 77 C s       :     2.773475  s :     2.773475
      pz      :     1.023257  p :     3.031688
      px      :     1.009535
      py      :     0.998896
      dz2     :     0.072969  d :     0.394600
      dxz     :     0.066339
      dyz     :     0.086812
      dx2y2   :     0.071089
      dxy     :     0.097390
      f0      :     0.005183  f :     0.041770
      f+1     :     0.005171
      f-1     :     0.006118
      f+2     :     0.006008
      f-2     :     0.005997
      f+3     :     0.004986
      f-3     :     0.008308
 78 C s       :     2.775815  s :     2.775815
      pz      :     1.012337  p :     3.020417
      px      :     1.019698
      py      :     0.988382
      dz2     :     0.087706  d :     0.402443
      dxz     :     0.066821
      dyz     :     0.077109
      dx2y2   :     0.063383
      dxy     :     0.107425
      f0      :     0.004709  f :     0.040119
      f+1     :     0.005378
      f-1     :     0.005992
      f+2     :     0.004824
      f-2     :     0.006683
      f+3     :     0.004676
      f-3     :     0.007857
 79 C s       :     2.772031  s :     2.772031
      pz      :     1.012728  p :     3.017350
      px      :     1.007049
      py      :     0.997573
      dz2     :     0.072317  d :     0.410560
      dxz     :     0.079023
      dyz     :     0.060950
      dx2y2   :     0.113288
      dxy     :     0.084982
      f0      :     0.005208  f :     0.042421
      f+1     :     0.003063
      f-1     :     0.004365
      f+2     :     0.006802
      f-2     :     0.005775
      f+3     :     0.009736
      f-3     :     0.007471
 80 H s       :     0.819066  s :     0.819066
      pz      :     0.016349  p :     0.060936
      px      :     0.016311
      py      :     0.028275
 81 H s       :     0.816377  s :     0.816377
      pz      :     0.024481  p :     0.055474
      px      :     0.017613
      py      :     0.013380
 82 H s       :     0.820459  s :     0.820459
      pz      :     0.012217  p :     0.057556
      px      :     0.033292
      py      :     0.012046
 83 H s       :     0.817387  s :     0.817387
      pz      :     0.032479  p :     0.064346
      px      :     0.016475
      py      :     0.015392
 84 H s       :     0.822769  s :     0.822769
      pz      :     0.013227  p :     0.055570
      px      :     0.026499
      py      :     0.015843
 85 H s       :     0.820944  s :     0.820944
      pz      :     0.025551  p :     0.061676
      px      :     0.017695
      py      :     0.018430
 86 H s       :     0.823438  s :     0.823438
      pz      :     0.026152  p :     0.053407
      px      :     0.013257
      py      :     0.013999
 87 H s       :     0.821520  s :     0.821520
      pz      :     0.016106  p :     0.064306
      px      :     0.026641
      py      :     0.021559
 88 H s       :     0.819161  s :     0.819161
      pz      :     0.032619  p :     0.059636
      px      :     0.012903
      py      :     0.014115
 89 H s       :     0.823275  s :     0.823275
      pz      :     0.016131  p :     0.052943
      px      :     0.026330
      py      :     0.010483


                      *****************************
                      * 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      6.1716     6.0000    -0.1716     3.9152     3.9152     0.0000
  1 C      6.1601     6.0000    -0.1601     3.8723     3.8723    -0.0000
  2 C      6.1760     6.0000    -0.1760     3.8723     3.8723    -0.0000
  3 C      6.1847     6.0000    -0.1847     3.8978     3.8978    -0.0000
  4 C      6.1495     6.0000    -0.1495     3.9029     3.9029     0.0000
  5 H      0.9111     1.0000     0.0889     0.9722     0.9722     0.0000
  6 H      0.9167     1.0000     0.0833     0.9789     0.9789     0.0000
  7 H      0.9083     1.0000     0.0917     0.9727     0.9727    -0.0000
  8 H      0.9356     1.0000     0.0644     0.9857     0.9857    -0.0000
  9 H      0.8977     1.0000     0.1023     0.9737     0.9737    -0.0000
 10 H      0.9378     1.0000     0.0622     0.9780     0.9780    -0.0000
 11 H      0.9188     1.0000     0.0812     0.9738     0.9738    -0.0000
 12 H      0.9106     1.0000     0.0894     0.9707     0.9707    -0.0000
 13 H      0.9133     1.0000     0.0867     0.9752     0.9752    -0.0000
 14 H      0.9132     1.0000     0.0868     0.9751     0.9751    -0.0000
 15 C      6.1972     6.0000    -0.1972     3.9168     3.9168    -0.0000
 16 C      6.1684     6.0000    -0.1684     3.8759     3.8759    -0.0000
 17 C      6.2080     6.0000    -0.2080     3.8978     3.8978    -0.0000
 18 C      6.1794     6.0000    -0.1794     3.8632     3.8632    -0.0000
 19 C      6.1326     6.0000    -0.1326     3.8951     3.8951    -0.0000
 20 H      0.9075     1.0000     0.0925     0.9696     0.9696    -0.0000
 21 H      0.9114     1.0000     0.0886     0.9707     0.9707    -0.0000
 22 H      0.9089     1.0000     0.0911     0.9730     0.9730    -0.0000
 23 H      0.9098     1.0000     0.0902     0.9758     0.9758    -0.0000
 24 H      0.9135     1.0000     0.0865     0.9702     0.9702    -0.0000
 25 H      0.9031     1.0000     0.0969     0.9737     0.9737    -0.0000
 26 H      0.9055     1.0000     0.0945     0.9713     0.9713     0.0000
 27 H      0.9243     1.0000     0.0757     0.9646     0.9646    -0.0000
 28 H      0.9162     1.0000     0.0838     0.9718     0.9718    -0.0000
 29 H      0.8975     1.0000     0.1025     0.9698     0.9698    -0.0000
 30 C      6.2304     6.0000    -0.2304     3.9366     3.9366    -0.0000
 31 C      6.0699     6.0000    -0.0699     3.8679     3.8679    -0.0000
 32 C      6.1378     6.0000    -0.1378     3.8983     3.8983    -0.0000
 33 C      6.2584     6.0000    -0.2584     3.9316     3.9316    -0.0000
 34 C      6.0537     6.0000    -0.0537     3.8500     3.8500    -0.0000
 35 H      0.9205     1.0000     0.0795     0.9788     0.9788    -0.0000
 36 H      0.9073     1.0000     0.0927     0.9685     0.9685    -0.0000
 37 H      0.9731     1.0000     0.0269     1.0170     1.0170    -0.0000
 38 H      0.9042     1.0000     0.0958     0.9743     0.9743    -0.0000
 39 H      0.9095     1.0000     0.0905     0.9762     0.9762    -0.0000
 40 H      0.9199     1.0000     0.0801     0.9795     0.9795    -0.0000
 41 H      0.9130     1.0000     0.0870     0.9699     0.9699    -0.0000
 42 H      0.9016     1.0000     0.0984     0.9758     0.9758    -0.0000
 43 H      0.9891     1.0000     0.0109     1.0149     1.0149    -0.0000
 44 H      0.9216     1.0000     0.0784     0.9857     0.9857     0.0000
 45 C      6.2095     6.0000    -0.2095     3.9040     3.9040    -0.0000
 46 C      6.1333     6.0000    -0.1333     3.8714     3.8714    -0.0000
 47 C      6.1758     6.0000    -0.1758     3.8706     3.8706    -0.0000
 48 C      6.1900     6.0000    -0.1900     3.9022     3.9022    -0.0000
 49 C      6.1183     6.0000    -0.1183     3.8823     3.8823    -0.0000
 50 H      0.9185     1.0000     0.0815     0.9716     0.9716    -0.0000
 51 H      0.9135     1.0000     0.0865     0.9770     0.9770    -0.0000
 52 H      0.9218     1.0000     0.0782     0.9760     0.9760    -0.0000
 53 H      0.9235     1.0000     0.0765     0.9742     0.9742    -0.0000
 54 H      0.9113     1.0000     0.0887     0.9715     0.9715     0.0000
 55 H      0.9308     1.0000     0.0692     0.9742     0.9742     0.0000
 56 H      0.9064     1.0000     0.0936     0.9768     0.9768    -0.0000
 57 H      0.9181     1.0000     0.0819     0.9741     0.9741    -0.0000
 58 H      0.9135     1.0000     0.0865     0.9758     0.9758     0.0000
 59 H      0.9159     1.0000     0.0841     0.9815     0.9815     0.0000
 60 C      6.0642     6.0000    -0.0642     3.8725     3.8725     0.0000
 61 C      6.2158     6.0000    -0.2158     3.8962     3.8962    -0.0000
 62 C      6.1780     6.0000    -0.1780     3.9000     3.9000    -0.0000
 63 C      6.1441     6.0000    -0.1441     3.8803     3.8803    -0.0000
 64 C      6.1828     6.0000    -0.1828     3.9116     3.9116     0.0000
 65 H      0.9502     1.0000     0.0498     0.9916     0.9916     0.0000
 66 H      0.9227     1.0000     0.0773     0.9799     0.9799     0.0000
 67 H      0.9132     1.0000     0.0868     0.9708     0.9708     0.0000
 68 H      0.9158     1.0000     0.0842     0.9696     0.9696    -0.0000
 69 H      0.9069     1.0000     0.0931     0.9736     0.9736    -0.0000
 70 H      0.9235     1.0000     0.0765     0.9776     0.9776    -0.0000
 71 H      0.9287     1.0000     0.0713     0.9765     0.9765    -0.0000
 72 H      0.9047     1.0000     0.0953     0.9744     0.9744     0.0000
 73 H      0.9182     1.0000     0.0818     0.9750     0.9750     0.0000
 74 H      0.9358     1.0000     0.0642     0.9824     0.9824     0.0000
 75 C      6.1422     6.0000    -0.1422     3.9004     3.9004     0.0000
 76 C      6.1516     6.0000    -0.1516     3.9165     3.9165     0.0000
 77 C      6.1667     6.0000    -0.1667     3.8584     3.8584    -0.0000
 78 C      6.1819     6.0000    -0.1819     3.8908     3.8908    -0.0000
 79 C      6.1615     6.0000    -0.1615     3.9023     3.9023    -0.0000
 80 H      0.9163     1.0000     0.0837     0.9785     0.9785    -0.0000
 81 H      0.9242     1.0000     0.0758     0.9744     0.9744     0.0000
 82 H      0.9151     1.0000     0.0849     0.9763     0.9763    -0.0000
 83 H      0.9207     1.0000     0.0793     0.9790     0.9790    -0.0000
 84 H      0.9268     1.0000     0.0732     0.9808     0.9808     0.0000
 85 H      0.9156     1.0000     0.0844     0.9741     0.9741     0.0000
 86 H      0.9128     1.0000     0.0872     0.9716     0.9716    -0.0000
 87 H      0.9245     1.0000     0.0755     0.9784     0.9784     0.0000
 88 H      0.9199     1.0000     0.0801     0.9800     0.9800    -0.0000
 89 H      0.9172     1.0000     0.0828     0.9726     0.9726    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9693 B(  0-C ,  4-C ) :   0.9824 B(  0-C ,  5-H ) :   0.9910 
B(  0-C ,  6-H ) :   0.9959 B(  1-C ,  2-C ) :   0.9702 B(  1-C ,  7-H ) :   0.9795 
B(  1-C ,  8-H ) :   0.9926 B(  2-C ,  3-C ) :   0.9628 B(  2-C ,  9-H ) :   0.9809 
B(  2-C , 10-H ) :   0.9967 B(  3-C ,  4-C ) :   0.9729 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9928 B(  4-C , 13-H ) :   0.9933 B(  4-C , 14-H ) :   0.9848 
B( 15-C , 16-C ) :   0.9681 B( 15-C , 19-C ) :   0.9861 B( 15-C , 20-H ) :   0.9875 
B( 15-C , 21-H ) :   0.9939 B( 16-C , 17-C ) :   0.9709 B( 16-C , 22-H ) :   0.9964 
B( 16-C , 23-H ) :   0.9904 B( 17-C , 18-C ) :   0.9647 B( 17-C , 24-H ) :   0.9925 
B( 17-C , 25-H ) :   0.9871 B( 18-C , 19-C ) :   0.9679 B( 18-C , 26-H ) :   0.9892 
B( 18-C , 27-H ) :   0.9936 B( 19-C , 28-H ) :   0.9828 B( 19-C , 29-H ) :   0.9863 
B( 30-C , 31-C ) :   0.9652 B( 30-C , 34-C ) :   0.9572 B( 30-C , 35-H ) :   1.0061 
B( 30-C , 36-H ) :   0.9936 B( 31-C , 32-C ) :   0.9724 B( 31-C , 37-H ) :   0.9997 
B( 31-C , 38-H ) :   0.9828 B( 32-C , 33-C ) :   0.9761 B( 32-C , 39-H ) :   0.9865 
B( 32-C , 40-H ) :   0.9916 B( 33-C , 34-C ) :   0.9722 B( 33-C , 41-H ) :   0.9915 
B( 33-C , 42-H ) :   0.9805 B( 34-C , 43-H ) :   0.9982 B( 34-C , 44-H ) :   0.9960 
B( 45-C , 46-C ) :   0.9647 B( 45-C , 49-C ) :   0.9719 B( 45-C , 50-H ) :   0.9943 
B( 45-C , 51-H ) :   0.9911 B( 46-C , 47-C ) :   0.9553 B( 46-C , 52-H ) :   0.9968 
B( 46-C , 53-H ) :   1.0006 B( 47-C , 48-C ) :   0.9696 B( 47-C , 54-H ) :   0.9852 
B( 47-C , 55-H ) :   1.0013 B( 48-C , 49-C ) :   0.9711 B( 48-C , 56-H ) :   0.9853 
B( 48-C , 57-H ) :   0.9997 B( 49-C , 58-H ) :   0.9815 B( 49-C , 59-H ) :   0.9923 
B( 60-C , 61-C ) :   0.9571 B( 60-C , 64-C ) :   0.9755 B( 60-C , 65-H ) :   0.9983 
B( 60-C , 66-H ) :   0.9905 B( 61-C , 62-C ) :   0.9685 B( 61-C , 67-H ) :   0.9922 
B( 61-C , 68-H ) :   0.9961 B( 62-C , 63-C ) :   0.9768 B( 62-C , 69-H ) :   0.9858 
B( 62-C , 70-H ) :   0.9953 B( 63-C , 64-C ) :   0.9633 B( 63-C , 71-H ) :   0.9921 
B( 63-C , 72-H ) :   0.9808 B( 64-C , 73-H ) :   0.9956 B( 64-C , 74-H ) :   0.9926 
B( 75-C , 76-C ) :   0.9827 B( 75-C , 79-C ) :   0.9746 B( 75-C , 80-H ) :   0.9911 
B( 75-C , 81-H ) :   0.9907 B( 76-C , 77-C ) :   0.9627 B( 76-C , 82-H ) :   0.9901 
B( 76-C , 83-H ) :   0.9977 B( 77-C , 78-C ) :   0.9577 B( 77-C , 84-H ) :   0.9900 
B( 77-C , 85-H ) :   0.9921 B( 78-C , 79-C ) :   0.9796 B( 78-C , 86-H ) :   0.9876 
B( 78-C , 87-H ) :   0.9995 B( 79-C , 88-H ) :   0.9910 B( 79-C , 89-H ) :   0.9874 


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

Total SCF time: 0 days 0 hours 3 min 43 sec 

Total time                  ....     223.541 sec
Sum of individual times     ....     219.508 sec  ( 98.2%)

Fock matrix formation       ....     205.675 sec  ( 92.0%)
  Split-RI-J                ....      19.224 sec  (  9.3% of F)
  Chain of spheres X        ....     185.499 sec  ( 90.2% of F)
Diagonalization             ....       2.071 sec  (  0.9%)
Density matrix formation    ....       0.317 sec  (  0.1%)
Population analysis         ....       0.580 sec  (  0.3%)
Initial guess               ....       1.876 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.663 sec  (  0.7%)
SOSCF solution              ....       1.923 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 284.5 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 (    0.187 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.840 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 (    1.637 sec)
  Aux angular momentum 1               ... done (    2.546 sec)
  Aux angular momentum 2               ... done (    2.655 sec)
  Aux angular momentum 3               ... done (    1.782 sec)
  Aux angular momentum 4               ... done (    0.743 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.787 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.756 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.235 sec

  Phase 2 completed in     7.586 sec
RI-Integral transformation completed in    17.382 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 =  1246.042 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.063695520 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                  ...    24195
Total number of batches                      ...      424
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4112.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6589e-01 (   8.5 sec)
     CP-SCF ITERATION   1:   3.5184e-02 (   8.6 sec)
     CP-SCF ITERATION   2:   7.8779e-03 (   8.8 sec)
     CP-SCF ITERATION   3:   1.5037e-03 (   8.8 sec)
     CP-SCF ITERATION   4:   4.5698e-04 (   8.8 sec)
     CP-SCF ITERATION   5:   9.8410e-05 (   8.8 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                  ...   406212
Total number of batches                      ...     6394
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4513
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 :   -0.178855
   1 C :   -0.168039
   2 C :   -0.183688
   3 C :   -0.192249
   4 C :   -0.157310
   5 H :    0.092605
   6 H :    0.087101
   7 H :    0.095582
   8 H :    0.068509
   9 H :    0.106181
  10 H :    0.066111
  11 H :    0.084945
  12 H :    0.093179
  13 H :    0.090466
  14 H :    0.090510
  15 C :   -0.205069
  16 C :   -0.176067
  17 C :   -0.216035
  18 C :   -0.186978
  19 C :   -0.140819
  20 H :    0.096427
  21 H :    0.092624
  22 H :    0.095018
  23 H :    0.093928
  24 H :    0.090408
  25 H :    0.100690
  26 H :    0.098700
  27 H :    0.079202
  28 H :    0.088007
  29 H :    0.106542
  30 C :   -0.239089
  31 C :   -0.077562
  32 C :   -0.145481
  33 C :   -0.265988
  34 C :   -0.061833
  35 H :    0.083489
  36 H :    0.096771
  37 H :    0.030646
  38 H :    0.099718
  39 H :    0.094547
  40 H :    0.084118
  41 H :    0.091071
  42 H :    0.102568
  43 H :    0.014657
  44 H :    0.082572
  45 C :   -0.216824
  46 C :   -0.140874
  47 C :   -0.183823
  48 C :   -0.197181
  49 C :   -0.125847
  50 H :    0.085309
  51 H :    0.090162
  52 H :    0.081963
  53 H :    0.080409
  54 H :    0.092369
  55 H :    0.073073
  56 H :    0.097277
  57 H :    0.085716
  58 H :    0.090148
  59 H :    0.088032
  60 C :   -0.071421
  61 C :   -0.223552
  62 C :   -0.185221
  63 C :   -0.151804
  64 C :   -0.190263
  65 H :    0.053058
  66 H :    0.081354
  67 H :    0.090452
  68 H :    0.087983
  69 H :    0.096789
  70 H :    0.080155
  71 H :    0.075102
  72 H :    0.099060
  73 H :    0.085877
  74 H :    0.067489
  75 C :   -0.149853
  76 C :   -0.159588
  77 C :   -0.174089
  78 C :   -0.189603
  79 C :   -0.169259
  80 H :    0.087632
  81 H :    0.079628
  82 H :    0.088706
  83 H :    0.083089
  84 H :    0.077374
  85 H :    0.088275
  86 H :    0.090963
  87 H :    0.079314
  88 H :    0.084025
  89 H :    0.086589
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247847
   1 C :   -0.238617
   2 C :   -0.248770
   3 C :   -0.257558
   4 C :   -0.240511
   5 H :    0.121310
   6 H :    0.120483
   7 H :    0.121817
   8 H :    0.126395
   9 H :    0.125426
  10 H :    0.125424
  11 H :    0.123139
  12 H :    0.118973
  13 H :    0.124936
  14 H :    0.129834
  15 C :   -0.246680
  16 C :   -0.233399
  17 C :   -0.254167
  18 C :   -0.246548
  19 C :   -0.256910
  20 H :    0.114089
  21 H :    0.133943
  22 H :    0.122141
  23 H :    0.118756
  24 H :    0.122469
  25 H :    0.126079
  26 H :    0.119802
  27 H :    0.117867
  28 H :    0.127463
  29 H :    0.126165
  30 C :   -0.238002
  31 C :   -0.255165
  32 C :   -0.251349
  33 C :   -0.256772
  34 C :   -0.232880
  35 H :    0.116825
  36 H :    0.122257
  37 H :    0.117937
  38 H :    0.129765
  39 H :    0.129550
  40 H :    0.129508
  41 H :    0.135615
  42 H :    0.129953
  43 H :    0.123985
  44 H :    0.099506
  45 C :   -0.239905
  46 C :   -0.267684
  47 C :   -0.258737
  48 C :   -0.237932
  49 C :   -0.243312
  50 H :    0.127407
  51 H :    0.125150
  52 H :    0.122716
  53 H :    0.118241
  54 H :    0.122403
  55 H :    0.132082
  56 H :    0.124632
  57 H :    0.127544
  58 H :    0.127494
  59 H :    0.120903
  60 C :   -0.253983
  61 C :   -0.249674
  62 C :   -0.238082
  63 C :   -0.240516
  64 C :   -0.252937
  65 H :    0.136102
  66 H :    0.123261
  67 H :    0.120657
  68 H :    0.123761
  69 H :    0.123806
  70 H :    0.114273
  71 H :    0.134911
  72 H :    0.123287
  73 H :    0.114907
  74 H :    0.123368
  75 C :   -0.259473
  76 C :   -0.234284
  77 C :   -0.245028
  78 C :   -0.242438
  79 C :   -0.245887
  80 H :    0.121706
  81 H :    0.129729
  82 H :    0.123708
  83 H :    0.119915
  84 H :    0.123388
  85 H :    0.119075
  86 H :    0.124923
  87 H :    0.115843
  88 H :    0.122929
  89 H :    0.125515

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771053  s :     2.771053
      pz      :     0.988920  p :     3.007748
      px      :     1.015451
      py      :     1.003376
      dz2     :     0.068400  d :     0.423918
      dxz     :     0.101336
      dyz     :     0.107976
      dx2y2   :     0.056877
      dxy     :     0.089330
      f0      :     0.007155  f :     0.045128
      f+1     :     0.005486
      f-1     :     0.008516
      f+2     :     0.005241
      f-2     :     0.007673
      f+3     :     0.004172
      f-3     :     0.006885
  1 C s       :     2.795963  s :     2.795963
      pz      :     0.989622  p :     2.998155
      px      :     1.009221
      py      :     0.999313
      dz2     :     0.098075  d :     0.402298
      dxz     :     0.064211
      dyz     :     0.087935
      dx2y2   :     0.105464
      dxy     :     0.046612
      f0      :     0.006814  f :     0.042201
      f+1     :     0.008551
      f-1     :     0.006127
      f+2     :     0.005222
      f-2     :     0.006110
      f+3     :     0.004737
      f-3     :     0.004639
  2 C s       :     2.794525  s :     2.794525
      pz      :     0.989208  p :     2.996013
      px      :     1.006212
      py      :     1.000593
      dz2     :     0.090270  d :     0.414657
      dxz     :     0.086691
      dyz     :     0.078070
      dx2y2   :     0.052540
      dxy     :     0.107086
      f0      :     0.007281  f :     0.043576
      f+1     :     0.005052
      f-1     :     0.009238
      f+2     :     0.005327
      f-2     :     0.004493
      f+3     :     0.005050
      f-3     :     0.007134
  3 C s       :     2.769382  s :     2.769382
      pz      :     0.985138  p :     3.008998
      px      :     1.021190
      py      :     1.002670
      dz2     :     0.069412  d :     0.432988
      dxz     :     0.093501
      dyz     :     0.115756
      dx2y2   :     0.079110
      dxy     :     0.075209
      f0      :     0.009182  f :     0.046189
      f+1     :     0.003763
      f-1     :     0.007402
      f+2     :     0.006163
      f-2     :     0.008192
      f+3     :     0.005113
      f-3     :     0.006375
  4 C s       :     2.779674  s :     2.779674
      pz      :     0.996125  p :     2.992936
      px      :     1.000081
      py      :     0.996730
      dz2     :     0.114999  d :     0.422018
      dxz     :     0.066203
      dyz     :     0.096421
      dx2y2   :     0.055491
      dxy     :     0.088905
      f0      :     0.007148  f :     0.045882
      f+1     :     0.008274
      f-1     :     0.008428
      f+2     :     0.007606
      f-2     :     0.006768
      f+3     :     0.004574
      f-3     :     0.003083
  5 H s       :     0.811873  s :     0.811873
      pz      :     0.021432  p :     0.066817
      px      :     0.025002
      py      :     0.020383
  6 H s       :     0.812671  s :     0.812671
      pz      :     0.025627  p :     0.066846
      px      :     0.022606
      py      :     0.018612
  7 H s       :     0.816752  s :     0.816752
      pz      :     0.012759  p :     0.061432
      px      :     0.035789
      py      :     0.012883
  8 H s       :     0.811318  s :     0.811318
      pz      :     0.016203  p :     0.062287
      px      :     0.012697
      py      :     0.033387
  9 H s       :     0.817268  s :     0.817268
      pz      :     0.022081  p :     0.057306
      px      :     0.022144
      py      :     0.013081
 10 H s       :     0.814954  s :     0.814954
      pz      :     0.012384  p :     0.059622
      px      :     0.024671
      py      :     0.022567
 11 H s       :     0.811488  s :     0.811488
      pz      :     0.022543  p :     0.065373
      px      :     0.020036
      py      :     0.022795
 12 H s       :     0.814909  s :     0.814909
      pz      :     0.020507  p :     0.066119
      px      :     0.031399
      py      :     0.014212
 13 H s       :     0.810359  s :     0.810359
      pz      :     0.013441  p :     0.064705
      px      :     0.022545
      py      :     0.028719
 14 H s       :     0.814244  s :     0.814244
      pz      :     0.011672  p :     0.055922
      px      :     0.031389
      py      :     0.012862
 15 C s       :     2.770590  s :     2.770590
      pz      :     1.000405  p :     3.000298
      px      :     0.989146
      py      :     1.010746
      dz2     :     0.056085  d :     0.428867
      dxz     :     0.076338
      dyz     :     0.110236
      dx2y2   :     0.099416
      dxy     :     0.086793
      f0      :     0.005049  f :     0.046925
      f+1     :     0.004553
      f-1     :     0.008229
      f+2     :     0.007177
      f-2     :     0.005998
      f+3     :     0.008254
      f-3     :     0.007665
 16 C s       :     2.786798  s :     2.786798
      pz      :     1.007033  p :     2.997081
      px      :     0.993414
      py      :     0.996633
      dz2     :     0.071905  d :     0.406773
      dxz     :     0.069630
      dyz     :     0.082743
      dx2y2   :     0.078441
      dxy     :     0.104054
      f0      :     0.004620  f :     0.042748
      f+1     :     0.005589
      f-1     :     0.005940
      f+2     :     0.004785
      f-2     :     0.006669
      f+3     :     0.006355
      f-3     :     0.008790
 17 C s       :     2.785621  s :     2.785621
      pz      :     1.011064  p :     3.003910
      px      :     0.989120
      py      :     1.003726
      dz2     :     0.066178  d :     0.420365
      dxz     :     0.081722
      dyz     :     0.075703
      dx2y2   :     0.103097
      dxy     :     0.093665
      f0      :     0.004379  f :     0.044271
      f+1     :     0.003700
      f-1     :     0.004955
      f+2     :     0.006973
      f-2     :     0.007251
      f+3     :     0.008419
      f-3     :     0.008594
 18 C s       :     2.780824  s :     2.780824
      pz      :     1.010535  p :     2.998995
      px      :     1.002650
      py      :     0.985810
      dz2     :     0.068835  d :     0.423933
      dxz     :     0.102220
      dyz     :     0.073287
      dx2y2   :     0.090027
      dxy     :     0.089564
      f0      :     0.005240  f :     0.042796
      f+1     :     0.007056
      f-1     :     0.005107
      f+2     :     0.006113
      f-2     :     0.005909
      f+3     :     0.007869
      f-3     :     0.005503
 19 C s       :     2.768346  s :     2.768346
      pz      :     1.001870  p :     3.004090
      px      :     0.990006
      py      :     1.012214
      dz2     :     0.099220  d :     0.435931
      dxz     :     0.060515
      dyz     :     0.089964
      dx2y2   :     0.091620
      dxy     :     0.094613
      f0      :     0.004291  f :     0.048542
      f+1     :     0.006404
      f-1     :     0.007644
      f+2     :     0.008847
      f-2     :     0.007104
      f+3     :     0.007433
      f-3     :     0.006819
 20 H s       :     0.816763  s :     0.816763
      pz      :     0.019910  p :     0.069147
      px      :     0.031595
      py      :     0.017642
 21 H s       :     0.807789  s :     0.807789
      pz      :     0.023190  p :     0.058268
      px      :     0.014344
      py      :     0.020733
 22 H s       :     0.815402  s :     0.815402
      pz      :     0.016933  p :     0.062457
      px      :     0.023589
      py      :     0.021936
 23 H s       :     0.817769  s :     0.817769
      pz      :     0.032143  p :     0.063475
      px      :     0.014372
      py      :     0.016960
 24 H s       :     0.817181  s :     0.817181
      pz      :     0.018950  p :     0.060351
      px      :     0.029147
      py      :     0.012254
 25 H s       :     0.814494  s :     0.814494
      pz      :     0.031575  p :     0.059427
      px      :     0.014298
      py      :     0.013554
 26 H s       :     0.818182  s :     0.818182
      pz      :     0.014931  p :     0.062016
      px      :     0.015323
      py      :     0.031762
 27 H s       :     0.813086  s :     0.813086
      pz      :     0.027768  p :     0.069047
      px      :     0.023854
      py      :     0.017425
 28 H s       :     0.810012  s :     0.810012
      pz      :     0.031012  p :     0.062525
      px      :     0.018282
      py      :     0.013231
 29 H s       :     0.812225  s :     0.812225
      pz      :     0.012787  p :     0.061611
      px      :     0.033348
      py      :     0.015476
 30 C s       :     2.769486  s :     2.769486
      pz      :     0.993370  p :     2.993032
      px      :     0.991282
      py      :     1.008380
      dz2     :     0.107946  d :     0.428596
      dxz     :     0.069766
      dyz     :     0.080588
      dx2y2   :     0.067882
      dxy     :     0.102415
      f0      :     0.006824  f :     0.046888
      f+1     :     0.006212
      f-1     :     0.007721
      f+2     :     0.007764
      f-2     :     0.005146
      f+3     :     0.008520
      f-3     :     0.004700
 31 C s       :     2.762845  s :     2.762845
      pz      :     1.003406  p :     3.002944
      px      :     0.982305
      py      :     1.017233
      dz2     :     0.100207  d :     0.439646
      dxz     :     0.094954
      dyz     :     0.092202
      dx2y2   :     0.114691
      dxy     :     0.037591
      f0      :     0.009688  f :     0.049730
      f+1     :     0.007030
      f-1     :     0.006454
      f+2     :     0.007347
      f-2     :     0.009978
      f+3     :     0.004881
      f-3     :     0.004354
 32 C s       :     2.779366  s :     2.779366
      pz      :     0.999192  p :     2.993130
      px      :     0.997034
      py      :     0.996904
      dz2     :     0.056473  d :     0.432045
      dxz     :     0.106610
      dyz     :     0.107992
      dx2y2   :     0.078489
      dxy     :     0.082479
      f0      :     0.007590  f :     0.046808
      f+1     :     0.009959
      f-1     :     0.002866
      f+2     :     0.006665
      f-2     :     0.007758
      f+3     :     0.007759
      f-3     :     0.004212
 33 C s       :     2.787069  s :     2.787069
      pz      :     1.008387  p :     2.997199
      px      :     0.993380
      py      :     0.995432
      dz2     :     0.086520  d :     0.426290
      dxz     :     0.099864
      dyz     :     0.084543
      dx2y2   :     0.043882
      dxy     :     0.111481
      f0      :     0.008941  f :     0.046214
      f+1     :     0.008643
      f-1     :     0.004262
      f+2     :     0.007785
      f-2     :     0.006087
      f+3     :     0.006276
      f-3     :     0.004220
 34 C s       :     2.758155  s :     2.758155
      pz      :     0.998973  p :     3.014347
      px      :     0.991968
      py      :     1.023406
      dz2     :     0.094011  d :     0.413812
      dxz     :     0.105850
      dyz     :     0.053487
      dx2y2   :     0.098762
      dxy     :     0.061702
      f0      :     0.006286  f :     0.046566
      f+1     :     0.007561
      f-1     :     0.007874
      f+2     :     0.004314
      f-2     :     0.007958
      f+3     :     0.005170
      f-3     :     0.007404
 35 H s       :     0.813737  s :     0.813737
      pz      :     0.015456  p :     0.069439
      px      :     0.024261
      py      :     0.029721
 36 H s       :     0.817090  s :     0.817090
      pz      :     0.030010  p :     0.060653
      px      :     0.013037
      py      :     0.017605
 37 H s       :     0.810120  s :     0.810120
      pz      :     0.019384  p :     0.071944
      px      :     0.016715
      py      :     0.035844
 38 H s       :     0.812646  s :     0.812646
      pz      :     0.013367  p :     0.057589
      px      :     0.032192
      py      :     0.012030
 39 H s       :     0.813264  s :     0.813264
      pz      :     0.017994  p :     0.057186
      px      :     0.012584
      py      :     0.026608
 40 H s       :     0.806479  s :     0.806479
      pz      :     0.019700  p :     0.064014
      px      :     0.019581
      py      :     0.024732
 41 H s       :     0.808627  s :     0.808627
      pz      :     0.013393  p :     0.055757
      px      :     0.018200
      py      :     0.024165
 42 H s       :     0.811523  s :     0.811523
      pz      :     0.016821  p :     0.058524
      px      :     0.017373
      py      :     0.024330
 43 H s       :     0.807258  s :     0.807258
      pz      :     0.029046  p :     0.068757
      px      :     0.022402
      py      :     0.017309
 44 H s       :     0.820306  s :     0.820306
      pz      :     0.019072  p :     0.080187
      px      :     0.019975
      py      :     0.041140
 45 C s       :     2.778334  s :     2.778334
      pz      :     0.991884  p :     2.990809
      px      :     0.989422
      py      :     1.009503
      dz2     :     0.107482  d :     0.424960
      dxz     :     0.094976
      dyz     :     0.082037
      dx2y2   :     0.060176
      dxy     :     0.080290
      f0      :     0.006941  f :     0.045802
      f+1     :     0.010648
      f-1     :     0.006959
      f+2     :     0.007007
      f-2     :     0.005772
      f+3     :     0.003242
      f-3     :     0.005233
 46 C s       :     2.741928  s :     2.741928
      pz      :     0.989135  p :     3.005801
      px      :     1.004478
      py      :     1.012188
      dz2     :     0.069615  d :     0.466180
      dxz     :     0.114025
      dyz     :     0.116109
      dx2y2   :     0.075483
      dxy     :     0.090947
      f0      :     0.007589  f :     0.053774
      f+1     :     0.011821
      f-1     :     0.004840
      f+2     :     0.007259
      f-2     :     0.008311
      f+3     :     0.009544
      f-3     :     0.004410
 47 C s       :     2.770212  s :     2.770212
      pz      :     0.989822  p :     2.993064
      px      :     0.999004
      py      :     1.004238
      dz2     :     0.118040  d :     0.444867
      dxz     :     0.095017
      dyz     :     0.074551
      dx2y2   :     0.088272
      dxy     :     0.068987
      f0      :     0.006694  f :     0.050594
      f+1     :     0.011430
      f-1     :     0.006872
      f+2     :     0.009228
      f-2     :     0.007282
      f+3     :     0.002606
      f-3     :     0.006481
 48 C s       :     2.791408  s :     2.791408
      pz      :     0.984684  p :     2.990742
      px      :     0.996741
      py      :     1.009317
      dz2     :     0.079226  d :     0.412558
      dxz     :     0.118835
      dyz     :     0.056111
      dx2y2   :     0.090487
      dxy     :     0.067899
      f0      :     0.008554  f :     0.043224
      f+1     :     0.005804
      f-1     :     0.006302
      f+2     :     0.005249
      f-2     :     0.005742
      f+3     :     0.006969
      f-3     :     0.004604
 49 C s       :     2.774290  s :     2.774290
      pz      :     0.995126  p :     3.004572
      px      :     1.003097
      py      :     1.006349
      dz2     :     0.087901  d :     0.418319
      dxz     :     0.103902
      dyz     :     0.078227
      dx2y2   :     0.081288
      dxy     :     0.067002
      f0      :     0.009830  f :     0.046131
      f+1     :     0.006772
      f-1     :     0.007082
      f+2     :     0.004203
      f-2     :     0.006776
      f+3     :     0.006037
      f-3     :     0.005431
 50 H s       :     0.814092  s :     0.814092
      pz      :     0.012030  p :     0.058501
      px      :     0.026900
      py      :     0.019571
 51 H s       :     0.813016  s :     0.813016
      pz      :     0.016116  p :     0.061833
      px      :     0.014542
      py      :     0.031175
 52 H s       :     0.808835  s :     0.808835
      pz      :     0.023832  p :     0.068449
      px      :     0.019660
      py      :     0.024956
 53 H s       :     0.811330  s :     0.811330
      pz      :     0.024010  p :     0.070429
      px      :     0.017550
      py      :     0.028869
 54 H s       :     0.818280  s :     0.818280
      pz      :     0.011860  p :     0.059317
      px      :     0.030604
      py      :     0.016853
 55 H s       :     0.805472  s :     0.805472
      pz      :     0.015983  p :     0.062446
      px      :     0.013497
      py      :     0.032965
 56 H s       :     0.815875  s :     0.815875
      pz      :     0.021380  p :     0.059493
      px      :     0.025882
      py      :     0.012231
 57 H s       :     0.810422  s :     0.810422
      pz      :     0.014274  p :     0.062034
      px      :     0.014548
      py      :     0.033213
 58 H s       :     0.812417  s :     0.812417
      pz      :     0.014385  p :     0.060089
      px      :     0.013905
      py      :     0.031799
 59 H s       :     0.811469  s :     0.811469
      pz      :     0.022366  p :     0.067628
      px      :     0.026554
      py      :     0.018707
 60 C s       :     2.755721  s :     2.755721
      pz      :     1.004080  p :     3.000267
      px      :     0.994549
      py      :     1.001637
      dz2     :     0.094404  d :     0.446949
      dxz     :     0.108730
      dyz     :     0.079318
      dx2y2   :     0.114178
      dxy     :     0.050319
      f0      :     0.009578  f :     0.051046
      f+1     :     0.006705
      f-1     :     0.006764
      f+2     :     0.006880
      f-2     :     0.009186
      f+3     :     0.004856
      f-3     :     0.007077
 61 C s       :     2.780032  s :     2.780032
      pz      :     1.004067  p :     2.996063
      px      :     0.985531
      py      :     1.006464
      dz2     :     0.116801  d :     0.428159
      dxz     :     0.059605
      dyz     :     0.089187
      dx2y2   :     0.075164
      dxy     :     0.087402
      f0      :     0.007200  f :     0.045419
      f+1     :     0.007111
      f-1     :     0.007077
      f+2     :     0.004703
      f-2     :     0.007054
      f+3     :     0.004227
      f-3     :     0.008048
 62 C s       :     2.793448  s :     2.793448
      pz      :     0.997223  p :     3.002175
      px      :     0.998474
      py      :     1.006477
      dz2     :     0.081051  d :     0.400414
      dxz     :     0.092159
      dyz     :     0.062619
      dx2y2   :     0.072801
      dxy     :     0.091783
      f0      :     0.005134  f :     0.042046
      f+1     :     0.006746
      f-1     :     0.005672
      f+2     :     0.004873
      f-2     :     0.006931
      f+3     :     0.007753
      f-3     :     0.004937
 63 C s       :     2.792249  s :     2.792249
      pz      :     0.998554  p :     2.992439
      px      :     0.996631
      py      :     0.997254
      dz2     :     0.067647  d :     0.411537
      dxz     :     0.089635
      dyz     :     0.101919
      dx2y2   :     0.060432
      dxy     :     0.091904
      f0      :     0.007235  f :     0.044291
      f+1     :     0.006410
      f-1     :     0.005430
      f+2     :     0.006488
      f-2     :     0.006801
      f+3     :     0.005326
      f-3     :     0.006601
 64 C s       :     2.758945  s :     2.758945
      pz      :     0.996405  p :     3.006831
      px      :     1.005343
      py      :     1.005083
      dz2     :     0.099271  d :     0.438354
      dxz     :     0.089757
      dyz     :     0.064319
      dx2y2   :     0.077292
      dxy     :     0.107714
      f0      :     0.004478  f :     0.048807
      f+1     :     0.009266
      f-1     :     0.005823
      f+2     :     0.008302
      f-2     :     0.006904
      f+3     :     0.008764
      f-3     :     0.005269
 65 H s       :     0.802319  s :     0.802319
      pz      :     0.017440  p :     0.061578
      px      :     0.030116
      py      :     0.014022
 66 H s       :     0.809087  s :     0.809087
      pz      :     0.016921  p :     0.067652
      px      :     0.015151
      py      :     0.035580
 67 H s       :     0.815358  s :     0.815358
      pz      :     0.032553  p :     0.063985
      px      :     0.014938
      py      :     0.016495
 68 H s       :     0.815929  s :     0.815929
      pz      :     0.012907  p :     0.060311
      px      :     0.030700
      py      :     0.016703
 69 H s       :     0.818880  s :     0.818880
      pz      :     0.027445  p :     0.057314
      px      :     0.017381
      py      :     0.012487
 70 H s       :     0.816847  s :     0.816847
      pz      :     0.017446  p :     0.068880
      px      :     0.019545
      py      :     0.031889
 71 H s       :     0.808073  s :     0.808073
      pz      :     0.015296  p :     0.057016
      px      :     0.023352
      py      :     0.018369
 72 H s       :     0.816180  s :     0.816180
      pz      :     0.021913  p :     0.060534
      px      :     0.014672
      py      :     0.023949
 73 H s       :     0.814323  s :     0.814323
      pz      :     0.017276  p :     0.070771
      px      :     0.022554
      py      :     0.030940
 74 H s       :     0.812662  s :     0.812662
      pz      :     0.031647  p :     0.063970
      px      :     0.017239
      py      :     0.015085
 75 C s       :     2.756613  s :     2.756613
      pz      :     0.999824  p :     2.997813
      px      :     1.009367
      py      :     0.988621
      dz2     :     0.072207  d :     0.454398
      dxz     :     0.106423
      dyz     :     0.086862
      dx2y2   :     0.094928
      dxy     :     0.093978
      f0      :     0.005659  f :     0.050649
      f+1     :     0.008593
      f-1     :     0.005957
      f+2     :     0.006560
      f-2     :     0.006838
      f+3     :     0.010272
      f-3     :     0.006770
 76 C s       :     2.766025  s :     2.766025
      pz      :     1.010455  p :     2.997546
      px      :     0.998569
      py      :     0.988522
      dz2     :     0.103127  d :     0.424279
      dxz     :     0.043531
      dyz     :     0.086038
      dx2y2   :     0.116819
      dxy     :     0.074764
      f0      :     0.005142  f :     0.046434
      f+1     :     0.006165
      f-1     :     0.006472
      f+2     :     0.007007
      f-2     :     0.006965
      f+3     :     0.009308
      f-3     :     0.005375
 77 C s       :     2.771756  s :     2.771756
      pz      :     1.014517  p :     3.005460
      px      :     1.001264
      py      :     0.989679
      dz2     :     0.077988  d :     0.420243
      dxz     :     0.072144
      dyz     :     0.091423
      dx2y2   :     0.076770
      dxy     :     0.101918
      f0      :     0.005907  f :     0.047569
      f+1     :     0.006092
      f-1     :     0.006899
      f+2     :     0.006890
      f-2     :     0.006811
      f+3     :     0.005802
      f-3     :     0.009168
 78 C s       :     2.774026  s :     2.774026
      pz      :     1.004135  p :     2.994671
      px      :     1.011043
      py      :     0.979492
      dz2     :     0.092664  d :     0.427815
      dxz     :     0.072580
      dyz     :     0.081836
      dx2y2   :     0.068807
      dxy     :     0.111928
      f0      :     0.005474  f :     0.045926
      f+1     :     0.006328
      f-1     :     0.006809
      f+2     :     0.005658
      f-2     :     0.007441
      f+3     :     0.005567
      f-3     :     0.008649
 79 C s       :     2.770280  s :     2.770280
      pz      :     1.005321  p :     2.991720
      px      :     0.998642
      py      :     0.987756
      dz2     :     0.077742  d :     0.435606
      dxz     :     0.084087
      dyz     :     0.065969
      dx2y2   :     0.117536
      dxy     :     0.090273
      f0      :     0.006090  f :     0.048281
      f+1     :     0.003858
      f-1     :     0.005174
      f+2     :     0.007537
      f-2     :     0.006567
      f+3     :     0.010651
      f-3     :     0.008405
 80 H s       :     0.811800  s :     0.811800
      pz      :     0.017881  p :     0.066494
      px      :     0.017814
      py      :     0.030799
 81 H s       :     0.809145  s :     0.809145
      pz      :     0.026762  p :     0.061127
      px      :     0.019452
      py      :     0.014913
 82 H s       :     0.813184  s :     0.813184
      pz      :     0.013547  p :     0.063108
      px      :     0.036130
      py      :     0.013430
 83 H s       :     0.810080  s :     0.810080
      pz      :     0.035251  p :     0.070005
      px      :     0.017918
      py      :     0.016836
 84 H s       :     0.815427  s :     0.815427
      pz      :     0.014661  p :     0.061184
      px      :     0.028912
      py      :     0.017611
 85 H s       :     0.813596  s :     0.813596
      pz      :     0.027787  p :     0.067329
      px      :     0.019276
      py      :     0.020267
 86 H s       :     0.816114  s :     0.816114
      pz      :     0.028627  p :     0.058963
      px      :     0.014730
      py      :     0.015606
 87 H s       :     0.814110  s :     0.814110
      pz      :     0.017535  p :     0.070048
      px      :     0.028950
      py      :     0.023563
 88 H s       :     0.811844  s :     0.811844
      pz      :     0.035315  p :     0.065227
      px      :     0.014336
      py      :     0.015576
 89 H s       :     0.816009  s :     0.816009
      pz      :     0.017768  p :     0.058476
      px      :     0.028839
      py      :     0.011869


                      *****************************
                      * 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      6.1789     6.0000    -0.1789     4.0235     3.7055     0.3180
  1 C      6.1680     6.0000    -0.1680     3.9843     3.6528     0.3315
  2 C      6.1837     6.0000    -0.1837     3.9848     3.6534     0.3315
  3 C      6.1922     6.0000    -0.1922     4.0079     3.6880     0.3199
  4 C      6.1573     6.0000    -0.1573     4.0103     3.6906     0.3197
  5 H      0.9074     1.0000     0.0926     0.9816     0.9304     0.0512
  6 H      0.9129     1.0000     0.0871     0.9882     0.9369     0.0513
  7 H      0.9044     1.0000     0.0956     0.9820     0.9294     0.0526
  8 H      0.9315     1.0000     0.0685     0.9954     0.9405     0.0549
  9 H      0.8938     1.0000     0.1062     0.9824     0.9287     0.0537
 10 H      0.9339     1.0000     0.0661     0.9882     0.9320     0.0562
 11 H      0.9151     1.0000     0.0849     0.9835     0.9308     0.0528
 12 H      0.9068     1.0000     0.0932     0.9799     0.9286     0.0513
 13 H      0.9095     1.0000     0.0905     0.9843     0.9332     0.0510
 14 H      0.9095     1.0000     0.0905     0.9844     0.9299     0.0545
 15 C      6.2051     6.0000    -0.2051     4.0280     3.7036     0.3244
 16 C      6.1761     6.0000    -0.1761     3.9872     3.6593     0.3279
 17 C      6.2160     6.0000    -0.2160     4.0129     3.6814     0.3316
 18 C      6.1870     6.0000    -0.1870     3.9763     3.6464     0.3299
 19 C      6.1408     6.0000    -0.1408     4.0038     3.6845     0.3192
 20 H      0.9036     1.0000     0.0964     0.9788     0.9286     0.0502
 21 H      0.9074     1.0000     0.0926     0.9800     0.9258     0.0542
 22 H      0.9050     1.0000     0.0950     0.9821     0.9296     0.0524
 23 H      0.9061     1.0000     0.0939     0.9851     0.9320     0.0531
 24 H      0.9096     1.0000     0.0904     0.9796     0.9255     0.0541
 25 H      0.8993     1.0000     0.1007     0.9826     0.9282     0.0544
 26 H      0.9013     1.0000     0.0987     0.9803     0.9275     0.0528
 27 H      0.9208     1.0000     0.0792     0.9753     0.9209     0.0544
 28 H      0.9120     1.0000     0.0880     0.9811     0.9295     0.0516
 29 H      0.8935     1.0000     0.1065     0.9783     0.9268     0.0515
 30 C      6.2391     6.0000    -0.2391     4.0501     3.7225     0.3276
 31 C      6.0776     6.0000    -0.0776     3.9711     3.6568     0.3143
 32 C      6.1455     6.0000    -0.1455     4.0061     3.6842     0.3219
 33 C      6.2660     6.0000    -0.2660     4.0480     3.7121     0.3358
 34 C      6.0618     6.0000    -0.0618     3.9552     3.6380     0.3172
 35 H      0.9165     1.0000     0.0835     0.9883     0.9371     0.0512
 36 H      0.9032     1.0000     0.0968     0.9774     0.9249     0.0525
 37 H      0.9694     1.0000     0.0306     1.0281     0.9753     0.0527
 38 H      0.9003     1.0000     0.0997     0.9832     0.9304     0.0527
 39 H      0.9055     1.0000     0.0945     0.9851     0.9312     0.0539
 40 H      0.9159     1.0000     0.0841     0.9890     0.9365     0.0525
 41 H      0.9089     1.0000     0.0911     0.9793     0.9232     0.0561
 42 H      0.8974     1.0000     0.1026     0.9844     0.9306     0.0537
 43 H      0.9853     1.0000     0.0147     1.0271     0.9714     0.0557
 44 H      0.9174     1.0000     0.0826     0.9947     0.9478     0.0469
 45 C      6.2168     6.0000    -0.2168     4.0154     3.6903     0.3250
 46 C      6.1409     6.0000    -0.1409     3.9768     3.6701     0.3067
 47 C      6.1838     6.0000    -0.1838     3.9808     3.6586     0.3221
 48 C      6.1972     6.0000    -0.1972     4.0124     3.6854     0.3270
 49 C      6.1258     6.0000    -0.1258     3.9882     3.6736     0.3146
 50 H      0.9147     1.0000     0.0853     0.9813     0.9266     0.0547
 51 H      0.9098     1.0000     0.0902     0.9866     0.9330     0.0536
 52 H      0.9180     1.0000     0.0820     0.9856     0.9349     0.0507
 53 H      0.9196     1.0000     0.0804     0.9837     0.9341     0.0495
 54 H      0.9076     1.0000     0.0924     0.9807     0.9281     0.0527
 55 H      0.9269     1.0000     0.0731     0.9841     0.9295     0.0546
 56 H      0.9027     1.0000     0.0973     0.9860     0.9324     0.0536
 57 H      0.9143     1.0000     0.0857     0.9837     0.9299     0.0537
 58 H      0.9099     1.0000     0.0901     0.9853     0.9328     0.0525
 59 H      0.9120     1.0000     0.0880     0.9906     0.9406     0.0499
 60 C      6.0714     6.0000    -0.0714     3.9736     3.6644     0.3092
 61 C      6.2236     6.0000    -0.2236     4.0091     3.6811     0.3280
 62 C      6.1852     6.0000    -0.1852     4.0095     3.6830     0.3265
 63 C      6.1518     6.0000    -0.1518     3.9892     3.6632     0.3260
 64 C      6.1903     6.0000    -0.1903     4.0193     3.7018     0.3176
 65 H      0.9469     1.0000     0.0531     1.0028     0.9468     0.0559
 66 H      0.9186     1.0000     0.0814     0.9892     0.9389     0.0503
 67 H      0.9095     1.0000     0.0905     0.9804     0.9272     0.0532
 68 H      0.9120     1.0000     0.0880     0.9791     0.9249     0.0542
 69 H      0.9032     1.0000     0.0968     0.9827     0.9289     0.0538
 70 H      0.9198     1.0000     0.0802     0.9875     0.9358     0.0518
 71 H      0.9249     1.0000     0.0751     0.9866     0.9304     0.0563
 72 H      0.9009     1.0000     0.0991     0.9835     0.9310     0.0525
 73 H      0.9141     1.0000     0.0859     0.9841     0.9350     0.0492
 74 H      0.9325     1.0000     0.0675     0.9936     0.9386     0.0550
 75 C      6.1499     6.0000    -0.1499     4.0067     3.6953     0.3114
 76 C      6.1596     6.0000    -0.1596     4.0237     3.7077     0.3160
 77 C      6.1741     6.0000    -0.1741     3.9678     3.6479     0.3199
 78 C      6.1896     6.0000    -0.1896     4.0016     3.6787     0.3229
 79 C      6.1693     6.0000    -0.1693     4.0103     3.6922     0.3181
 80 H      0.9124     1.0000     0.0876     0.9877     0.9374     0.0503
 81 H      0.9204     1.0000     0.0796     0.9841     0.9313     0.0528
 82 H      0.9113     1.0000     0.0887     0.9856     0.9339     0.0517
 83 H      0.9169     1.0000     0.0831     0.9885     0.9382     0.0503
 84 H      0.9226     1.0000     0.0774     0.9903     0.9378     0.0525
 85 H      0.9117     1.0000     0.0883     0.9835     0.9326     0.0509
 86 H      0.9090     1.0000     0.0910     0.9811     0.9272     0.0539
 87 H      0.9207     1.0000     0.0793     0.9880     0.9369     0.0511
 88 H      0.9160     1.0000     0.0840     0.9892     0.9379     0.0514
 89 H      0.9134     1.0000     0.0866     0.9821     0.9288     0.0532

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9056 B(  0-C ,  4-C ) :   0.9209 B(  0-C ,  5-H ) :   0.9504 
B(  0-C ,  6-H ) :   0.9552 B(  1-C ,  2-C ) :   0.9039 B(  1-C ,  7-H ) :   0.9376 
B(  1-C ,  8-H ) :   0.9486 B(  2-C ,  3-C ) :   0.9013 B(  2-C ,  9-H ) :   0.9376 
B(  2-C , 10-H ) :   0.9519 B(  3-C ,  4-C ) :   0.9104 B(  3-C , 11-H ) :   0.9567 
B(  3-C , 12-H ) :   0.9519 B(  4-C , 13-H ) :   0.9526 B(  4-C , 14-H ) :   0.9412 
B( 15-C , 16-C ) :   0.9011 B( 15-C , 19-C ) :   0.9270 B( 15-C , 20-H ) :   0.9479 
B( 15-C , 21-H ) :   0.9501 B( 16-C , 17-C ) :   0.9089 B( 16-C , 22-H ) :   0.9541 
B( 16-C , 23-H ) :   0.9480 B( 17-C , 18-C ) :   0.9010 B( 17-C , 24-H ) :   0.9492 
B( 17-C , 25-H ) :   0.9433 B( 18-C , 19-C ) :   0.9030 B( 18-C , 26-H ) :   0.9471 
B( 18-C , 27-H ) :   0.9507 B( 19-C , 28-H ) :   0.9419 B( 19-C , 29-H ) :   0.9447 
B( 30-C , 31-C ) :   0.9034 B( 30-C , 34-C ) :   0.8911 B( 30-C , 35-H ) :   0.9655 
B( 30-C , 36-H ) :   0.9513 B( 31-C , 32-C ) :   0.9092 B( 31-C , 37-H ) :   0.9593 
B( 31-C , 38-H ) :   0.9404 B( 32-C , 33-C ) :   0.9135 B( 32-C , 39-H ) :   0.9432 
B( 32-C , 40-H ) :   0.9503 B( 33-C , 34-C ) :   0.9085 B( 33-C , 41-H ) :   0.9459 
B( 33-C , 42-H ) :   0.9371 B( 34-C , 43-H ) :   0.9558 B( 34-C , 44-H ) :   0.9589 
B( 45-C , 46-C ) :   0.9031 B( 45-C , 49-C ) :   0.9104 B( 45-C , 50-H ) :   0.9503 
B( 45-C , 51-H ) :   0.9485 B( 46-C , 47-C ) :   0.8972 B( 46-C , 52-H ) :   0.9569 
B( 46-C , 53-H ) :   0.9616 B( 47-C , 48-C ) :   0.9043 B( 47-C , 54-H ) :   0.9434 
B( 47-C , 55-H ) :   0.9576 B( 48-C , 49-C ) :   0.9090 B( 48-C , 56-H ) :   0.9426 
B( 48-C , 57-H ) :   0.9566 B( 49-C , 58-H ) :   0.9400 B( 49-C , 59-H ) :   0.9528 
B( 60-C , 61-C ) :   0.8969 B( 60-C , 64-C ) :   0.9141 B( 60-C , 65-H ) :   0.9546 
B( 60-C , 66-H ) :   0.9508 B( 61-C , 62-C ) :   0.9030 B( 61-C , 67-H ) :   0.9500 
B( 61-C , 68-H ) :   0.9524 B( 62-C , 63-C ) :   0.9127 B( 62-C , 69-H ) :   0.9427 
B( 62-C , 70-H ) :   0.9547 B( 63-C , 64-C ) :   0.9001 B( 63-C , 71-H ) :   0.9473 
B( 63-C , 72-H ) :   0.9391 B( 64-C , 73-H ) :   0.9566 B( 64-C , 74-H ) :   0.9500 
B( 75-C , 76-C ) :   0.9215 B( 75-C , 79-C ) :   0.9155 B( 75-C , 80-H ) :   0.9514 
B( 75-C , 81-H ) :   0.9490 B( 76-C , 77-C ) :   0.8994 B( 76-C , 82-H ) :   0.9491 
B( 76-C , 83-H ) :   0.9580 B( 77-C , 78-C ) :   0.8961 B( 77-C , 84-H ) :   0.9482 
B( 77-C , 85-H ) :   0.9516 B( 78-C , 79-C ) :   0.9154 B( 78-C , 86-H ) :   0.9447 
B( 78-C , 87-H ) :   0.9591 B( 79-C , 88-H ) :   0.9503 B( 79-C , 89-H ) :   0.9451 



                *******************************************
                * 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 :   -0.229382
   1 C :   -0.220994
   2 C :   -0.225440
   3 C :   -0.240523
   4 C :   -0.204478
   5 H :    0.116302
   6 H :    0.113689
   7 H :    0.116618
   8 H :    0.099422
   9 H :    0.125770
  10 H :    0.092991
  11 H :    0.109924
  12 H :    0.117491
  13 H :    0.113072
  14 H :    0.112124
  15 C :   -0.251901
  16 C :   -0.225831
  17 C :   -0.255827
  18 C :   -0.230747
  19 C :   -0.193838
  20 H :    0.120965
  21 H :    0.114302
  22 H :    0.118003
  23 H :    0.117382
  24 H :    0.113160
  25 H :    0.125230
  26 H :    0.121386
  27 H :    0.107952
  28 H :    0.107169
  29 H :    0.129842
  30 C :   -0.269717
  31 C :   -0.148417
  32 C :   -0.193963
  33 C :   -0.290767
  34 C :   -0.147855
  35 H :    0.109368
  36 H :    0.120323
  37 H :    0.065718
  38 H :    0.121065
  39 H :    0.118265
  40 H :    0.106658
  41 H :    0.112578
  42 H :    0.125577
  43 H :    0.049962
  44 H :    0.107871
  45 C :   -0.259065
  46 C :   -0.198719
  47 C :   -0.230113
  48 C :   -0.237759
  49 C :   -0.185205
  50 H :    0.109767
  51 H :    0.114166
  52 H :    0.109396
  53 H :    0.108058
  54 H :    0.115300
  55 H :    0.100255
  56 H :    0.119423
  57 H :    0.109295
  58 H :    0.112283
  59 H :    0.112879
  60 C :   -0.136943
  61 C :   -0.264918
  62 C :   -0.232283
  63 C :   -0.194521
  64 C :   -0.248222
  65 H :    0.087291
  66 H :    0.105378
  67 H :    0.114464
  68 H :    0.113841
  69 H :    0.118981
  70 H :    0.105507
  71 H :    0.098796
  72 H :    0.119172
  73 H :    0.113050
  74 H :    0.097141
  75 C :   -0.202216
  76 C :   -0.209537
  77 C :   -0.227863
  78 C :   -0.235227
  79 C :   -0.218224
  80 H :    0.112914
  81 H :    0.104364
  82 H :    0.111882
  83 H :    0.108194
  84 H :    0.104398
  85 H :    0.113055
  86 H :    0.113820
  87 H :    0.107393
  88 H :    0.109990
  89 H :    0.109859
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.267585
   1 C :   -0.258569
   2 C :   -0.268930
   3 C :   -0.277706
   4 C :   -0.260708
   5 H :    0.130444
   6 H :    0.130520
   7 H :    0.131433
   8 H :    0.136318
   9 H :    0.136369
  10 H :    0.135948
  11 H :    0.133306
  12 H :    0.128414
  13 H :    0.133873
  14 H :    0.141419
  15 C :   -0.267046
  16 C :   -0.253756
  17 C :   -0.274284
  18 C :   -0.266157
  19 C :   -0.277030
  20 H :    0.122280
  21 H :    0.145255
  22 H :    0.132131
  23 H :    0.128310
  24 H :    0.133108
  25 H :    0.137134
  26 H :    0.130059
  27 H :    0.127034
  28 H :    0.137104
  29 H :    0.136023
  30 C :   -0.257194
  31 C :   -0.274930
  32 C :   -0.271488
  33 C :   -0.276884
  34 C :   -0.252258
  35 H :    0.126308
  36 H :    0.133374
  37 H :    0.126110
  38 H :    0.140817
  39 H :    0.140684
  40 H :    0.139167
  41 H :    0.146700
  42 H :    0.141011
  43 H :    0.133295
  44 H :    0.106569
  45 C :   -0.260187
  46 C :   -0.287442
  47 C :   -0.278679
  48 C :   -0.257870
  49 C :   -0.263391
  50 H :    0.138389
  51 H :    0.135255
  52 H :    0.132414
  53 H :    0.127000
  54 H :    0.132615
  55 H :    0.142887
  56 H :    0.135241
  57 H :    0.137573
  58 H :    0.137727
  59 H :    0.129860
  60 C :   -0.274122
  61 C :   -0.269980
  62 C :   -0.257984
  63 C :   -0.260403
  64 C :   -0.273006
  65 H :    0.145745
  66 H :    0.132750
  67 H :    0.130635
  68 H :    0.134813
  69 H :    0.134777
  70 H :    0.123306
  71 H :    0.146431
  72 H :    0.133156
  73 H :    0.123571
  74 H :    0.133215
  75 C :   -0.279183
  76 C :   -0.253797
  77 C :   -0.264727
  78 C :   -0.262346
  79 C :   -0.265705
  80 H :    0.131412
  81 H :    0.140004
  82 H :    0.133734
  83 H :    0.129030
  84 H :    0.133768
  85 H :    0.127717
  86 H :    0.135859
  87 H :    0.125248
  88 H :    0.132695
  89 H :    0.136000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776644  s :     2.776644
      pz      :     0.995400  p :     3.032305
      px      :     1.026686
      py      :     1.010219
      dz2     :     0.068585  d :     0.413805
      dxz     :     0.097680
      dyz     :     0.104064
      dx2y2   :     0.058237
      dxy     :     0.085238
      f0      :     0.007091  f :     0.044831
      f+1     :     0.005490
      f-1     :     0.008555
      f+2     :     0.005303
      f-2     :     0.007400
      f+3     :     0.004153
      f-3     :     0.006838
  1 C s       :     2.802467  s :     2.802467
      pz      :     0.995241  p :     3.022174
      px      :     1.019453
      py      :     1.007481
      dz2     :     0.095208  d :     0.392009
      dxz     :     0.063790
      dyz     :     0.086228
      dx2y2   :     0.101966
      dxy     :     0.044817
      f0      :     0.006741  f :     0.041919
      f+1     :     0.008523
      f-1     :     0.006189
      f+2     :     0.005183
      f-2     :     0.006074
      f+3     :     0.004614
      f-3     :     0.004597
  2 C s       :     2.800914  s :     2.800914
      pz      :     0.993454  p :     3.020318
      px      :     1.018151
      py      :     1.008714
      dz2     :     0.087877  d :     0.404363
      dxz     :     0.083186
      dyz     :     0.078520
      dx2y2   :     0.052382
      dxy     :     0.102398
      f0      :     0.007311  f :     0.043335
      f+1     :     0.004950
      f-1     :     0.009257
      f+2     :     0.005247
      f-2     :     0.004474
      f+3     :     0.004935
      f-3     :     0.007162
  3 C s       :     2.775001  s :     2.775001
      pz      :     0.992429  p :     3.033939
      px      :     1.034503
      py      :     1.007007
      dz2     :     0.068537  d :     0.422873
      dxz     :     0.090928
      dyz     :     0.112714
      dx2y2   :     0.077696
      dxy     :     0.072997
      f0      :     0.009197  f :     0.045893
      f+1     :     0.003812
      f-1     :     0.007273
      f+2     :     0.006105
      f-2     :     0.008093
      f+3     :     0.004982
      f-3     :     0.006431
  4 C s       :     2.785480  s :     2.785480
      pz      :     0.998268  p :     3.017708
      px      :     1.014593
      py      :     1.004846
      dz2     :     0.112744  d :     0.411854
      dxz     :     0.067281
      dyz     :     0.093050
      dx2y2   :     0.053587
      dxy     :     0.085192
      f0      :     0.007244  f :     0.045666
      f+1     :     0.008217
      f-1     :     0.008250
      f+2     :     0.007681
      f-2     :     0.006831
      f+3     :     0.004397
      f-3     :     0.003046
  5 H s       :     0.801552  s :     0.801552
      pz      :     0.021720  p :     0.068004
      px      :     0.025423
      py      :     0.020861
  6 H s       :     0.801290  s :     0.801290
      pz      :     0.025969  p :     0.068190
      px      :     0.023005
      py      :     0.019216
  7 H s       :     0.806113  s :     0.806113
      pz      :     0.013316  p :     0.062455
      px      :     0.035658
      py      :     0.013480
  8 H s       :     0.800266  s :     0.800266
      pz      :     0.016791  p :     0.063416
      px      :     0.013270
      py      :     0.033355
  9 H s       :     0.805303  s :     0.805303
      pz      :     0.022356  p :     0.058327
      px      :     0.022378
      py      :     0.013593
 10 H s       :     0.803293  s :     0.803293
      pz      :     0.012972  p :     0.060759
      px      :     0.024897
      py      :     0.022890
 11 H s       :     0.799974  s :     0.799974
      pz      :     0.022938  p :     0.066720
      px      :     0.020579
      py      :     0.023203
 12 H s       :     0.804206  s :     0.804206
      pz      :     0.020896  p :     0.067380
      px      :     0.031603
      py      :     0.014881
 13 H s       :     0.800342  s :     0.800342
      pz      :     0.014086  p :     0.065785
      px      :     0.022870
      py      :     0.028830
 14 H s       :     0.801539  s :     0.801539
      pz      :     0.012236  p :     0.057042
      px      :     0.031398
      py      :     0.013408
 15 C s       :     2.776475  s :     2.776475
      pz      :     1.012079  p :     3.025260
      px      :     0.997279
      py      :     1.015901
      dz2     :     0.056560  d :     0.418686
      dxz     :     0.072094
      dyz     :     0.106708
      dx2y2   :     0.096027
      dxy     :     0.087297
      f0      :     0.005025  f :     0.046625
      f+1     :     0.004569
      f-1     :     0.008158
      f+2     :     0.006974
      f-2     :     0.005990
      f+3     :     0.008346
      f-3     :     0.007564
 16 C s       :     2.793070  s :     2.793070
      pz      :     1.017998  p :     3.021615
      px      :     1.000059
      py      :     1.003559
      dz2     :     0.069944  d :     0.396612
      dxz     :     0.066455
      dyz     :     0.081759
      dx2y2   :     0.077544
      dxy     :     0.100911
      f0      :     0.004607  f :     0.042459
      f+1     :     0.005572
      f-1     :     0.005811
      f+2     :     0.004802
      f-2     :     0.006619
      f+3     :     0.006234
      f-3     :     0.008814
 17 C s       :     2.791589  s :     2.791589
      pz      :     1.025930  p :     3.029092
      px      :     0.997460
      py      :     1.005702
      dz2     :     0.062978  d :     0.409584
      dxz     :     0.077806
      dyz     :     0.075803
      dx2y2   :     0.101650
      dxy     :     0.091347
      f0      :     0.004252  f :     0.044020
      f+1     :     0.003659
      f-1     :     0.004932
      f+2     :     0.006931
      f-2     :     0.007208
      f+3     :     0.008410
      f-3     :     0.008627
 18 C s       :     2.787441  s :     2.787441
      pz      :     1.019480  p :     3.021697
      px      :     1.008891
      py      :     0.993326
      dz2     :     0.069081  d :     0.414558
      dxz     :     0.097859
      dyz     :     0.071355
      dx2y2   :     0.089614
      dxy     :     0.086649
      f0      :     0.005203  f :     0.042461
      f+1     :     0.006978
      f-1     :     0.005150
      f+2     :     0.006109
      f-2     :     0.005728
      f+3     :     0.007840
      f-3     :     0.005454
 19 C s       :     2.774384  s :     2.774384
      pz      :     1.011965  p :     3.028553
      px      :     1.000944
      py      :     1.015645
      dz2     :     0.097055  d :     0.425775
      dxz     :     0.057438
      dyz     :     0.089023
      dx2y2   :     0.088513
      dxy     :     0.093746
      f0      :     0.004240  f :     0.048318
      f+1     :     0.006285
      f-1     :     0.007730
      f+2     :     0.008871
      f-2     :     0.007026
      f+3     :     0.007485
      f-3     :     0.006680
 20 H s       :     0.807336  s :     0.807336
      pz      :     0.020479  p :     0.070384
      px      :     0.031687
      py      :     0.018218
 21 H s       :     0.795267  s :     0.795267
      pz      :     0.023543  p :     0.059478
      px      :     0.014794
      py      :     0.021141
 22 H s       :     0.804205  s :     0.804205
      pz      :     0.017438  p :     0.063664
      px      :     0.023901
      py      :     0.022326
 23 H s       :     0.807060  s :     0.807060
      pz      :     0.032227  p :     0.064631
      px      :     0.014956
      py      :     0.017448
 24 H s       :     0.805412  s :     0.805412
      pz      :     0.019404  p :     0.061480
      px      :     0.029225
      py      :     0.012851
 25 H s       :     0.802389  s :     0.802389
      pz      :     0.031672  p :     0.060476
      px      :     0.014694
      py      :     0.014111
 26 H s       :     0.806630  s :     0.806630
      pz      :     0.015525  p :     0.063311
      px      :     0.015896
      py      :     0.031890
 27 H s       :     0.802539  s :     0.802539
      pz      :     0.028137  p :     0.070427
      px      :     0.024310
      py      :     0.017981
 28 H s       :     0.799158  s :     0.799158
      pz      :     0.031152  p :     0.063738
      px      :     0.018716
      py      :     0.013869
 29 H s       :     0.801119  s :     0.801119
      pz      :     0.013461  p :     0.062858
      px      :     0.033370
      py      :     0.016027
 30 C s       :     2.775323  s :     2.775323
      pz      :     1.002031  p :     3.015825
      px      :     0.995592
      py      :     1.018202
      dz2     :     0.105275  d :     0.419440
      dxz     :     0.070712
      dyz     :     0.076793
      dx2y2   :     0.067805
      dxy     :     0.098855
      f0      :     0.006837  f :     0.046605
      f+1     :     0.006213
      f-1     :     0.007467
      f+2     :     0.007769
      f-2     :     0.005218
      f+3     :     0.008446
      f-3     :     0.004655
 31 C s       :     2.768970  s :     2.768970
      pz      :     1.007415  p :     3.026838
      px      :     0.992080
      py      :     1.027343
      dz2     :     0.099861  d :     0.429626
      dxz     :     0.092476
      dyz     :     0.089883
      dx2y2   :     0.110069
      dxy     :     0.037336
      f0      :     0.009741  f :     0.049496
      f+1     :     0.007029
      f-1     :     0.006363
      f+2     :     0.007222
      f-2     :     0.010062
      f+3     :     0.004815
      f-3     :     0.004264
 32 C s       :     2.785792  s :     2.785792
      pz      :     1.007446  p :     3.016930
      px      :     0.999944
      py      :     1.009539
      dz2     :     0.057470  d :     0.422215
      dxz     :     0.103348
      dyz     :     0.103654
      dx2y2   :     0.076958
      dxy     :     0.080785
      f0      :     0.007575  f :     0.046551
      f+1     :     0.010094
      f-1     :     0.002863
      f+2     :     0.006550
      f-2     :     0.007584
      f+3     :     0.007733
      f-3     :     0.004153
 33 C s       :     2.793744  s :     2.793744
      pz      :     1.012796  p :     3.021085
      px      :     1.000833
      py      :     1.007456
      dz2     :     0.086403  d :     0.416102
      dxz     :     0.097508
      dyz     :     0.081321
      dx2y2   :     0.043564
      dxy     :     0.107305
      f0      :     0.008915  f :     0.045953
      f+1     :     0.008727
      f-1     :     0.004230
      f+2     :     0.007743
      f-2     :     0.005921
      f+3     :     0.006220
      f-3     :     0.004197
 34 C s       :     2.764320  s :     2.764320
      pz      :     1.005584  p :     3.037766
      px      :     0.999032
      py      :     1.033150
      dz2     :     0.091911  d :     0.403910
      dxz     :     0.103296
      dyz     :     0.052380
      dx2y2   :     0.095746
      dxy     :     0.060578
      f0      :     0.006397  f :     0.046262
      f+1     :     0.007404
      f-1     :     0.007740
      f+2     :     0.004385
      f-2     :     0.007885
      f+3     :     0.005228
      f-3     :     0.007223
 35 H s       :     0.802842  s :     0.802842
      pz      :     0.016181  p :     0.070850
      px      :     0.024666
      py      :     0.030003
 36 H s       :     0.804640  s :     0.804640
      pz      :     0.030243  p :     0.061986
      px      :     0.013629
      py      :     0.018114
 37 H s       :     0.800516  s :     0.800516
      pz      :     0.019965  p :     0.073375
      px      :     0.017398
      py      :     0.036011
 38 H s       :     0.800328  s :     0.800328
      pz      :     0.013960  p :     0.058855
      px      :     0.032285
      py      :     0.012610
 39 H s       :     0.800944  s :     0.800944
      pz      :     0.018574  p :     0.058371
      px      :     0.013113
      py      :     0.026684
 40 H s       :     0.795613  s :     0.795613
      pz      :     0.020250  p :     0.065220
      px      :     0.019913
      py      :     0.025057
 41 H s       :     0.796445  s :     0.796445
      pz      :     0.013860  p :     0.056855
      px      :     0.018643
      py      :     0.024351
 42 H s       :     0.799376  s :     0.799376
      pz      :     0.017300  p :     0.059614
      px      :     0.017913
      py      :     0.024400
 43 H s       :     0.796587  s :     0.796587
      pz      :     0.029315  p :     0.070119
      px      :     0.022940
      py      :     0.017864
 44 H s       :     0.811643  s :     0.811643
      pz      :     0.019885  p :     0.081787
      px      :     0.020777
      py      :     0.041125
 45 C s       :     2.784304  s :     2.784304
      pz      :     0.993412  p :     3.014756
      px      :     0.997704
      py      :     1.023640
      dz2     :     0.104358  d :     0.415553
      dxz     :     0.094073
      dyz     :     0.081915
      dx2y2   :     0.058302
      dxy     :     0.076905
      f0      :     0.006812  f :     0.045575
      f+1     :     0.010674
      f-1     :     0.007030
      f+2     :     0.007001
      f-2     :     0.005733
      f+3     :     0.003264
      f-3     :     0.005061
 46 C s       :     2.746974  s :     2.746974
      pz      :     0.996359  p :     3.030438
      px      :     1.008796
      py      :     1.025282
      dz2     :     0.070520  d :     0.456546
      dxz     :     0.109711
      dyz     :     0.112224
      dx2y2   :     0.074856
      dxy     :     0.089234
      f0      :     0.007478  f :     0.053485
      f+1     :     0.011924
      f-1     :     0.004806
      f+2     :     0.007194
      f-2     :     0.008156
      f+3     :     0.009503
      f-3     :     0.004423
 47 C s       :     2.775761  s :     2.775761
      pz      :     0.991022  p :     3.017257
      px      :     1.006830
      py      :     1.019405
      dz2     :     0.115624  d :     0.435317
      dxz     :     0.092890
      dyz     :     0.074999
      dx2y2   :     0.084718
      dxy     :     0.067085
      f0      :     0.006686  f :     0.050344
      f+1     :     0.011359
      f-1     :     0.006856
      f+2     :     0.009268
      f-2     :     0.007297
      f+3     :     0.002654
      f-3     :     0.006224
 48 C s       :     2.797521  s :     2.797521
      pz      :     0.992162  p :     3.014513
      px      :     1.002065
      py      :     1.020286
      dz2     :     0.076816  d :     0.402865
      dxz     :     0.114887
      dyz     :     0.056979
      dx2y2   :     0.089443
      dxy     :     0.064740
      f0      :     0.008597  f :     0.042971
      f+1     :     0.005658
      f-1     :     0.006347
      f+2     :     0.005156
      f-2     :     0.005753
      f+3     :     0.006942
      f-3     :     0.004519
 49 C s       :     2.780047  s :     2.780047
      pz      :     0.999812  p :     3.029864
      px      :     1.011638
      py      :     1.018415
      dz2     :     0.084353  d :     0.407563
      dxz     :     0.101728
      dyz     :     0.078276
      dx2y2   :     0.080068
      dxy     :     0.063139
      f0      :     0.009794  f :     0.045916
      f+1     :     0.006724
      f-1     :     0.007183
      f+2     :     0.004127
      f-2     :     0.006726
      f+3     :     0.006098
      f-3     :     0.005265
 50 H s       :     0.801926  s :     0.801926
      pz      :     0.012597  p :     0.059685
      px      :     0.027102
      py      :     0.019987
 51 H s       :     0.801764  s :     0.801764
      pz      :     0.016591  p :     0.062981
      px      :     0.015111
      py      :     0.031279
 52 H s       :     0.797602  s :     0.797602
      pz      :     0.024284  p :     0.069984
      px      :     0.020208
      py      :     0.025493
 53 H s       :     0.801047  s :     0.801047
      pz      :     0.024445  p :     0.071954
      px      :     0.018309
      py      :     0.029200
 54 H s       :     0.806963  s :     0.806963
      pz      :     0.012451  p :     0.060423
      px      :     0.030629
      py      :     0.017343
 55 H s       :     0.793318  s :     0.793318
      pz      :     0.016561  p :     0.063795
      px      :     0.014151
      py      :     0.033082
 56 H s       :     0.804259  s :     0.804259
      pz      :     0.021765  p :     0.060500
      px      :     0.025936
      py      :     0.012799
 57 H s       :     0.799289  s :     0.799289
      pz      :     0.014873  p :     0.063138
      px      :     0.015097
      py      :     0.033169
 58 H s       :     0.801066  s :     0.801066
      pz      :     0.014890  p :     0.061208
      px      :     0.014449
      py      :     0.031868
 59 H s       :     0.801295  s :     0.801295
      pz      :     0.022799  p :     0.068846
      px      :     0.026866
      py      :     0.019181
 60 C s       :     2.761320  s :     2.761320
      pz      :     1.010860  p :     3.024895
      px      :     1.001534
      py      :     1.012501
      dz2     :     0.093892  d :     0.437112
      dxz     :     0.105806
      dyz     :     0.076899
      dx2y2   :     0.109825
      dxy     :     0.050690
      f0      :     0.009540  f :     0.050794
      f+1     :     0.006821
      f-1     :     0.006641
      f+2     :     0.006695
      f-2     :     0.009272
      f+3     :     0.004870
      f-3     :     0.006955
 61 C s       :     2.785711  s :     2.785711
      pz      :     1.009986  p :     3.020950
      px      :     0.996601
      py      :     1.014363
      dz2     :     0.113350  d :     0.418190
      dxz     :     0.060359
      dyz     :     0.086305
      dx2y2   :     0.074716
      dxy     :     0.083460
      f0      :     0.007281  f :     0.045129
      f+1     :     0.007003
      f-1     :     0.006872
      f+2     :     0.004666
      f-2     :     0.007158
      f+3     :     0.004245
      f-3     :     0.007904
 62 C s       :     2.799646  s :     2.799646
      pz      :     1.007099  p :     3.026502
      px      :     1.004686
      py      :     1.014717
      dz2     :     0.079392  d :     0.390032
      dxz     :     0.087838
      dyz     :     0.061608
      dx2y2   :     0.073197
      dxy     :     0.087997
      f0      :     0.005202  f :     0.041803
      f+1     :     0.006547
      f-1     :     0.005639
      f+2     :     0.004833
      f-2     :     0.006889
      f+3     :     0.007736
      f-3     :     0.004957
 63 C s       :     2.798374  s :     2.798374
      pz      :     1.004385  p :     3.016713
      px      :     1.007421
      py      :     1.004907
      dz2     :     0.068903  d :     0.401251
      dxz     :     0.086150
      dyz     :     0.097013
      dx2y2   :     0.060818
      dxy     :     0.088366
      f0      :     0.007229  f :     0.044065
      f+1     :     0.006417
      f-1     :     0.005447
      f+2     :     0.006477
      f-2     :     0.006575
      f+3     :     0.005343
      f-3     :     0.006576
 64 C s       :     2.764733  s :     2.764733
      pz      :     1.006152  p :     3.031230
      px      :     1.011300
      py      :     1.013778
      dz2     :     0.097328  d :     0.428509
      dxz     :     0.086786
      dyz     :     0.062882
      dx2y2   :     0.077376
      dxy     :     0.104137
      f0      :     0.004378  f :     0.048534
      f+1     :     0.009270
      f-1     :     0.005809
      f+2     :     0.008293
      f-2     :     0.006851
      f+3     :     0.008561
      f-3     :     0.005371
 65 H s       :     0.791456  s :     0.791456
      pz      :     0.018019  p :     0.062799
      px      :     0.030167
      py      :     0.014613
 66 H s       :     0.798152  s :     0.798152
      pz      :     0.017578  p :     0.069098
      px      :     0.015826
      py      :     0.035694
 67 H s       :     0.804262  s :     0.804262
      pz      :     0.032527  p :     0.065103
      px      :     0.015480
      py      :     0.017097
 68 H s       :     0.803652  s :     0.803652
      pz      :     0.013447  p :     0.061535
      px      :     0.030840
      py      :     0.017249
 69 H s       :     0.806865  s :     0.806865
      pz      :     0.027568  p :     0.058358
      px      :     0.017776
      py      :     0.013014
 70 H s       :     0.806612  s :     0.806612
      pz      :     0.018011  p :     0.070082
      px      :     0.020024
      py      :     0.032048
 71 H s       :     0.795463  s :     0.795463
      pz      :     0.015715  p :     0.058106
      px      :     0.023738
      py      :     0.018652
 72 H s       :     0.805301  s :     0.805301
      pz      :     0.022119  p :     0.061543
      px      :     0.015267
      py      :     0.024157
 73 H s       :     0.804209  s :     0.804209
      pz      :     0.017965  p :     0.072220
      px      :     0.023089
      py      :     0.031165
 74 H s       :     0.801446  s :     0.801446
      pz      :     0.031830  p :     0.065339
      px      :     0.017771
      py      :     0.015737
 75 C s       :     2.761941  s :     2.761941
      pz      :     1.010235  p :     3.022220
      px      :     1.015977
      py      :     0.996009
      dz2     :     0.072213  d :     0.444605
      dxz     :     0.102654
      dyz     :     0.084456
      dx2y2   :     0.094239
      dxy     :     0.091044
      f0      :     0.005601  f :     0.050416
      f+1     :     0.008518
      f-1     :     0.006018
      f+2     :     0.006578
      f-2     :     0.006681
      f+3     :     0.010290
      f-3     :     0.006728
 76 C s       :     2.771682  s :     2.771682
      pz      :     1.020650  p :     3.021181
      px      :     1.009892
      py      :     0.990638
      dz2     :     0.099826  d :     0.414759
      dxz     :     0.041986
      dyz     :     0.085508
      dx2y2   :     0.112498
      dxy     :     0.074942
      f0      :     0.005078  f :     0.046176
      f+1     :     0.006089
      f-1     :     0.006414
      f+2     :     0.007084
      f-2     :     0.006930
      f+3     :     0.009182
      f-3     :     0.005398
 77 C s       :     2.777606  s :     2.777606
      pz      :     1.024380  p :     3.029875
      px      :     1.010985
      py      :     0.994511
      dz2     :     0.076884  d :     0.409900
      dxz     :     0.067785
      dyz     :     0.090615
      dx2y2   :     0.074569
      dxy     :     0.100047
      f0      :     0.005925  f :     0.047347
      f+1     :     0.005999
      f-1     :     0.006868
      f+2     :     0.006856
      f-2     :     0.006758
      f+3     :     0.005861
      f-3     :     0.009080
 78 C s       :     2.779732  s :     2.779732
      pz      :     1.014421  p :     3.018488
      px      :     1.019133
      py      :     0.984933
      dz2     :     0.090767  d :     0.418505
      dxz     :     0.068945
      dyz     :     0.081848
      dx2y2   :     0.068320
      dxy     :     0.108625
      f0      :     0.005518  f :     0.045621
      f+1     :     0.006225
      f-1     :     0.006699
      f+2     :     0.005698
      f-2     :     0.007371
      f+3     :     0.005521
      f-3     :     0.008589
 79 C s       :     2.775965  s :     2.775965
      pz      :     1.018315  p :     3.015846
      px      :     1.006828
      py      :     0.990703
      dz2     :     0.073813  d :     0.425825
      dxz     :     0.081106
      dyz     :     0.066730
      dx2y2   :     0.115829
      dxy     :     0.088348
      f0      :     0.005906  f :     0.048069
      f+1     :     0.003872
      f-1     :     0.005153
      f+2     :     0.007476
      f-2     :     0.006566
      f+3     :     0.010680
      f-3     :     0.008416
 80 H s       :     0.800696  s :     0.800696
      pz      :     0.018506  p :     0.067892
      px      :     0.018361
      py      :     0.031025
 81 H s       :     0.797573  s :     0.797573
      pz      :     0.027018  p :     0.062423
      px      :     0.019976
      py      :     0.015429
 82 H s       :     0.801900  s :     0.801900
      pz      :     0.014195  p :     0.064366
      px      :     0.036122
      py      :     0.014049
 83 H s       :     0.799627  s :     0.799627
      pz      :     0.035364  p :     0.071343
      px      :     0.018539
      py      :     0.017440
 84 H s       :     0.803798  s :     0.803798
      pz      :     0.015246  p :     0.062434
      px      :     0.029066
      py      :     0.018123
 85 H s       :     0.803705  s :     0.803705
      pz      :     0.028100  p :     0.068578
      px      :     0.019720
      py      :     0.020758
 86 H s       :     0.803985  s :     0.803985
      pz      :     0.028855  p :     0.060156
      px      :     0.015256
      py      :     0.016044
 87 H s       :     0.803291  s :     0.803291
      pz      :     0.018159  p :     0.071461
      px      :     0.029236
      py      :     0.024066
 88 H s       :     0.800753  s :     0.800753
      pz      :     0.035296  p :     0.066551
      px      :     0.015031
      py      :     0.016225
 89 H s       :     0.804398  s :     0.804398
      pz      :     0.018228  p :     0.059602
      px      :     0.028919
      py      :     0.012455


                      *****************************
                      * 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      6.2294     6.0000    -0.2294     4.0099     3.6959     0.3140
  1 C      6.2210     6.0000    -0.2210     3.9762     3.6491     0.3271
  2 C      6.2254     6.0000    -0.2254     3.9754     3.6486     0.3268
  3 C      6.2405     6.0000    -0.2405     3.9987     3.6829     0.3158
  4 C      6.2045     6.0000    -0.2045     4.0017     3.6863     0.3154
  5 H      0.8837     1.0000     0.1163     0.9741     0.9240     0.0502
  6 H      0.8863     1.0000     0.1137     0.9775     0.9273     0.0502
  7 H      0.8834     1.0000     0.1166     0.9749     0.9232     0.0516
  8 H      0.9006     1.0000     0.0994     0.9851     0.9317     0.0535
  9 H      0.8742     1.0000     0.1258     0.9743     0.9216     0.0527
 10 H      0.9070     1.0000     0.0930     0.9807     0.9257     0.0550
 11 H      0.8901     1.0000     0.1099     0.9733     0.9215     0.0517
 12 H      0.8825     1.0000     0.1175     0.9712     0.9209     0.0503
 13 H      0.8869     1.0000     0.1131     0.9758     0.9257     0.0501
 14 H      0.8879     1.0000     0.1121     0.9762     0.9226     0.0536
 15 C      6.2519     6.0000    -0.2519     4.0182     3.6985     0.3197
 16 C      6.2258     6.0000    -0.2258     3.9796     3.6558     0.3238
 17 C      6.2558     6.0000    -0.2558     4.0030     3.6762     0.3268
 18 C      6.2307     6.0000    -0.2307     3.9637     3.6384     0.3254
 19 C      6.1938     6.0000    -0.1938     4.0023     3.6874     0.3148
 20 H      0.8790     1.0000     0.1210     0.9741     0.9251     0.0491
 21 H      0.8857     1.0000     0.1143     0.9719     0.9187     0.0532
 22 H      0.8820     1.0000     0.1180     0.9726     0.9212     0.0514
 23 H      0.8826     1.0000     0.1174     0.9787     0.9268     0.0519
 24 H      0.8868     1.0000     0.1132     0.9700     0.9169     0.0531
 25 H      0.8748     1.0000     0.1252     0.9741     0.9209     0.0532
 26 H      0.8786     1.0000     0.1214     0.9714     0.9197     0.0516
 27 H      0.8920     1.0000     0.1080     0.9676     0.9148     0.0529
 28 H      0.8928     1.0000     0.1072     0.9737     0.9230     0.0507
 29 H      0.8702     1.0000     0.1298     0.9721     0.9217     0.0504
 30 C      6.2697     6.0000    -0.2697     4.0059     3.6826     0.3233
 31 C      6.1484     6.0000    -0.1484     3.9717     3.6616     0.3101
 32 C      6.1940     6.0000    -0.1940     3.9948     3.6773     0.3175
 33 C      6.2908     6.0000    -0.2908     4.0253     3.6948     0.3305
 34 C      6.1479     6.0000    -0.1479     3.9622     3.6491     0.3131
 35 H      0.8906     1.0000     0.1094     0.9801     0.9301     0.0500
 36 H      0.8797     1.0000     0.1203     0.9712     0.9198     0.0513
 37 H      0.9343     1.0000     0.0657     1.0176     0.9661     0.0514
 38 H      0.8789     1.0000     0.1211     0.9769     0.9252     0.0517
 39 H      0.8817     1.0000     0.1183     0.9784     0.9256     0.0527
 40 H      0.8933     1.0000     0.1067     0.9813     0.9299     0.0514
 41 H      0.8874     1.0000     0.1126     0.9732     0.9183     0.0549
 42 H      0.8744     1.0000     0.1256     0.9757     0.9232     0.0525
 43 H      0.9500     1.0000     0.0500     1.0155     0.9612     0.0543
 44 H      0.8921     1.0000     0.1079     0.9882     0.9424     0.0458
 45 C      6.2591     6.0000    -0.2591     4.0024     3.6818     0.3206
 46 C      6.1987     6.0000    -0.1987     3.9585     3.6556     0.3029
 47 C      6.2301     6.0000    -0.2301     3.9636     3.6458     0.3178
 48 C      6.2378     6.0000    -0.2378     3.9944     3.6717     0.3227
 49 C      6.1852     6.0000    -0.1852     3.9911     3.6804     0.3106
 50 H      0.8902     1.0000     0.1098     0.9733     0.9196     0.0537
 51 H      0.8858     1.0000     0.1142     0.9786     0.9262     0.0524
 52 H      0.8906     1.0000     0.1094     0.9763     0.9267     0.0496
 53 H      0.8919     1.0000     0.1081     0.9750     0.9266     0.0484
 54 H      0.8847     1.0000     0.1153     0.9744     0.9227     0.0517
 55 H      0.8997     1.0000     0.1003     0.9748     0.9213     0.0534
 56 H      0.8806     1.0000     0.1194     0.9778     0.9252     0.0526
 57 H      0.8907     1.0000     0.1093     0.9750     0.9223     0.0528
 58 H      0.8877     1.0000     0.1123     0.9774     0.9258     0.0516
 59 H      0.8871     1.0000     0.1129     0.9811     0.9322     0.0489
 60 C      6.1369     6.0000    -0.1369     3.9685     3.6632     0.3053
 61 C      6.2649     6.0000    -0.2649     3.9929     3.6695     0.3235
 62 C      6.2323     6.0000    -0.2323     3.9961     3.6737     0.3224
 63 C      6.1945     6.0000    -0.1945     3.9763     3.6548     0.3215
 64 C      6.2482     6.0000    -0.2482     4.0039     3.6904     0.3135
 65 H      0.9127     1.0000     0.0873     0.9950     0.9405     0.0544
 66 H      0.8946     1.0000     0.1054     0.9805     0.9313     0.0492
 67 H      0.8855     1.0000     0.1145     0.9717     0.9195     0.0522
 68 H      0.8862     1.0000     0.1138     0.9711     0.9181     0.0530
 69 H      0.8810     1.0000     0.1190     0.9747     0.9219     0.0529
 70 H      0.8945     1.0000     0.1055     0.9789     0.9282     0.0507
 71 H      0.9012     1.0000     0.0988     0.9781     0.9228     0.0553
 72 H      0.8808     1.0000     0.1192     0.9784     0.9268     0.0516
 73 H      0.8869     1.0000     0.1131     0.9749     0.9269     0.0480
 74 H      0.9029     1.0000     0.0971     0.9860     0.9323     0.0537
 75 C      6.2022     6.0000    -0.2022     3.9953     3.6880     0.3073
 76 C      6.2095     6.0000    -0.2095     4.0050     3.6928     0.3123
 77 C      6.2279     6.0000    -0.2279     3.9677     3.6520     0.3157
 78 C      6.2352     6.0000    -0.2352     3.9795     3.6607     0.3188
 79 C      6.2182     6.0000    -0.2182     3.9955     3.6815     0.3140
 80 H      0.8871     1.0000     0.1129     0.9786     0.9294     0.0492
 81 H      0.8956     1.0000     0.1044     0.9759     0.9241     0.0518
 82 H      0.8881     1.0000     0.1119     0.9778     0.9271     0.0507
 83 H      0.8918     1.0000     0.1082     0.9797     0.9304     0.0493
 84 H      0.8956     1.0000     0.1044     0.9807     0.9294     0.0514
 85 H      0.8869     1.0000     0.1131     0.9758     0.9260     0.0498
 86 H      0.8862     1.0000     0.1138     0.9741     0.9212     0.0529
 87 H      0.8926     1.0000     0.1074     0.9784     0.9285     0.0499
 88 H      0.8900     1.0000     0.1100     0.9793     0.9291     0.0503
 89 H      0.8901     1.0000     0.1099     0.9751     0.9228     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9151 B(  0-C ,  4-C ) :   0.9320 B(  0-C ,  5-H ) :   0.9379 
B(  0-C ,  6-H ) :   0.9411 B(  1-C ,  2-C ) :   0.9131 B(  1-C ,  7-H ) :   0.9274 
B(  1-C ,  8-H ) :   0.9333 B(  2-C ,  3-C ) :   0.9161 B(  2-C ,  9-H ) :   0.9230 
B(  2-C , 10-H ) :   0.9370 B(  3-C ,  4-C ) :   0.9224 B(  3-C , 11-H ) :   0.9395 
B(  3-C , 12-H ) :   0.9389 B(  4-C , 13-H ) :   0.9399 B(  4-C , 14-H ) :   0.9256 
B( 15-C , 16-C ) :   0.9083 B( 15-C , 19-C ) :   0.9416 B( 15-C , 20-H ) :   0.9386 
B( 15-C , 21-H ) :   0.9323 B( 16-C , 17-C ) :   0.9246 B( 16-C , 22-H ) :   0.9395 
B( 16-C , 23-H ) :   0.9340 B( 17-C , 18-C ) :   0.9128 B( 17-C , 24-H ) :   0.9324 
B( 17-C , 25-H ) :   0.9253 B( 18-C , 19-C ) :   0.9132 B( 18-C , 26-H ) :   0.9301 
B( 18-C , 27-H ) :   0.9370 B( 19-C , 28-H ) :   0.9281 B( 19-C , 29-H ) :   0.9285 
B( 30-C , 31-C ) :   0.9148 B( 30-C , 34-C ) :   0.8934 B( 30-C , 35-H ) :   0.9490 
B( 30-C , 36-H ) :   0.9359 B( 31-C , 32-C ) :   0.9225 B( 31-C , 37-H ) :   0.9488 
B( 31-C , 38-H ) :   0.9246 B( 32-C , 33-C ) :   0.9270 B( 32-C , 39-H ) :   0.9275 
B( 32-C , 40-H ) :   0.9347 B( 33-C , 34-C ) :   0.9215 B( 33-C , 41-H ) :   0.9266 
B( 33-C , 42-H ) :   0.9233 B( 34-C , 43-H ) :   0.9410 B( 34-C , 44-H ) :   0.9512 
B( 45-C , 46-C ) :   0.9098 B( 45-C , 49-C ) :   0.9250 B( 45-C , 50-H ) :   0.9369 
B( 45-C , 51-H ) :   0.9344 B( 46-C , 47-C ) :   0.9046 B( 46-C , 52-H ) :   0.9432 
B( 46-C , 53-H ) :   0.9511 B( 47-C , 48-C ) :   0.9129 B( 47-C , 54-H ) :   0.9308 
B( 47-C , 55-H ) :   0.9435 B( 48-C , 49-C ) :   0.9216 B( 48-C , 56-H ) :   0.9286 
B( 48-C , 57-H ) :   0.9420 B( 49-C , 58-H ) :   0.9269 B( 49-C , 59-H ) :   0.9411 
B( 60-C , 61-C ) :   0.9139 B( 60-C , 64-C ) :   0.9194 B( 60-C , 65-H ) :   0.9424 
B( 60-C , 66-H ) :   0.9373 B( 61-C , 62-C ) :   0.9099 B( 61-C , 67-H ) :   0.9342 
B( 61-C , 68-H ) :   0.9384 B( 62-C , 63-C ) :   0.9245 B( 62-C , 69-H ) :   0.9283 
B( 62-C , 70-H ) :   0.9431 B( 63-C , 64-C ) :   0.9115 B( 63-C , 71-H ) :   0.9310 
B( 63-C , 72-H ) :   0.9280 B( 64-C , 73-H ) :   0.9462 B( 64-C , 74-H ) :   0.9358 
B( 75-C , 76-C ) :   0.9321 B( 75-C , 79-C ) :   0.9265 B( 75-C , 80-H ) :   0.9379 
B( 75-C , 81-H ) :   0.9344 B( 76-C , 77-C ) :   0.9086 B( 76-C , 82-H ) :   0.9359 
B( 76-C , 83-H ) :   0.9452 B( 77-C , 78-C ) :   0.9062 B( 77-C , 84-H ) :   0.9379 
B( 77-C , 85-H ) :   0.9386 B( 78-C , 79-C ) :   0.9221 B( 78-C , 86-H ) :   0.9295 
B( 78-C , 87-H ) :   0.9479 B( 79-C , 88-H ) :   0.9369 B( 79-C , 89-H ) :   0.9319 



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

Total time                : 1754.452 sec
Integral trafo            :   17.391 sec (  1.0%)
FC preparation            :   40.052 sec (  2.3%)
I/O of integrals          :    0.576 sec (  0.0%)
K(i,j) Operators          :   99.799 sec (  5.7%)
T(i,j) pair energies      :    8.342 sec (  0.5%)
V-calculation             :    0.187 sec (  0.0%)
V**(-1/2)                 :    0.840 sec (  0.0%)
Gamma(ia|P)               :   91.982 sec (  5.2%)
Gamma-Trafo               :    6.739 sec (  0.4%)
D(virtual)                :    2.745 sec (  0.2%)
D(internal)               :  260.106 sec ( 14.8%)
W(virtual)                :    5.484 sec (  0.3%)
W(internal)               :  590.574 sec ( 33.7%)
L(virtual)                :   81.820 sec (  4.7%)
L(internal)               :    3.391 sec (  0.2%)
G(D)                      :   21.427 sec (  1.2%)
G(Z)                      :   21.981 sec (  1.3%)
Z-Vector Solution         :   53.834 sec (  3.1%)
3-Index Derivative        :  111.445 sec (  6.4%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   22.535 sec (  1.3%)
Separable Gradient (COSX) :  172.837 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.284586161 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02574741   0.01948888   0.00059826
  1:  -0.00758185   0.01971750   0.02472986
  2:  -0.00310821   0.01841527   0.00159796
  3:   0.00948965  -0.02209765   0.01585344
  4:  -0.03410079   0.00310472  -0.01504108
  5:  -0.01648261   0.00219559   0.00619057
  6:   0.00552968  -0.01348002  -0.00367096
  7:  -0.01692454  -0.00381597  -0.00648718
  8:   0.00847973  -0.01717332  -0.00292390
  9:  -0.01755771  -0.01540061  -0.02023431
 10:   0.01531305  -0.00875522  -0.00400235
 11:   0.01432346   0.00444591   0.00376170
 12:  -0.01187867   0.00660458  -0.00841554
 13:  -0.00007087  -0.00152770   0.00363048
 14:   0.02803597   0.00847207   0.00459945
 15:   0.04716790   0.04921634  -0.00646751
 16:   0.00060884   0.00990115   0.00557203
 17:   0.01509740  -0.02521222  -0.00752438
 18:   0.00116496  -0.01892874   0.00680633
 19:   0.02226118  -0.04159430  -0.00414155
 20:  -0.01508715   0.00529720   0.01105187
 21:  -0.01779236  -0.01633606   0.00847859
 22:  -0.00596572  -0.00642642   0.00136777
 23:  -0.00322850  -0.00696633  -0.00567625
 24:  -0.01895721   0.01018835  -0.00462416
 25:  -0.02187405   0.01362209  -0.01305090
 26:   0.00067290   0.01535397  -0.00849986
 27:  -0.01006613   0.00351056   0.01565543
 28:  -0.00587362   0.00386342   0.00054924
 29:   0.01254078   0.00569351  -0.00004267
 30:   0.00936934  -0.01082922  -0.01885349
 31:  -0.00740879  -0.01515768   0.00281244
 32:   0.00266386   0.00850380   0.01501645
 33:   0.02177262   0.00325186  -0.01166165
 34:  -0.02109143   0.08908881  -0.00248068
 35:  -0.01860670  -0.01386025  -0.00243880
 36:   0.00312566  -0.00432069   0.01287286
 37:  -0.00485267   0.03401487  -0.00442695
 38:   0.02294748   0.00888760  -0.00552568
 39:  -0.01163964  -0.02524724  -0.00661073
 40:   0.01367982  -0.00010638   0.01179193
 41:  -0.01274809  -0.02391326   0.01736154
 42:  -0.00913958   0.02627244  -0.00205537
 43:   0.01225134  -0.00604754  -0.00500256
 44:  -0.00127405  -0.07219958   0.00072925
 45:   0.03339711   0.00242076  -0.02014175
 46:   0.01825779   0.03299083  -0.00551907
 47:  -0.02874620  -0.03390388   0.02504284
 48:  -0.03306177  -0.02491997  -0.00566142
 49:  -0.03281581   0.01564099  -0.00493361
 50:  -0.01836395   0.00774289   0.00329938
 51:  -0.00226107  -0.00479255   0.01365222
 52:   0.00056220   0.02561958  -0.01225657
 53:   0.01505246  -0.02587667  -0.01416083
 54:   0.02017130  -0.00143392   0.00628731
 55:  -0.01442351   0.00269420   0.01845437
 56:   0.02403587   0.00540568  -0.00722308
 57:   0.00114618   0.01184295   0.00226616
 58:   0.00360009  -0.01303798  -0.00578560
 59:   0.01409989  -0.00008907   0.00654995
 60:  -0.02224311  -0.00249367   0.00767959
 61:   0.00232858  -0.03784826   0.04144359
 62:   0.00415475   0.00742037  -0.00190637
 63:   0.02120960   0.02322494   0.01645203
 64:  -0.02439138  -0.03213553  -0.01814645
 65:   0.01416887   0.01051848  -0.00337451
 66:  -0.00770327   0.01831101   0.00370384
 67:   0.00514507   0.01611089  -0.01198595
 68:   0.01513867   0.00004998  -0.00916797
 69:  -0.01462509   0.01249586  -0.02338255
 70:  -0.00755689  -0.01489079  -0.00380739
 71:  -0.01004548  -0.02670113  -0.01182099
 72:  -0.00229461   0.01207525   0.01571721
 73:   0.01986299   0.02257492  -0.00069341
 74:   0.00662807  -0.00890400  -0.00142376
 75:   0.02390257   0.01216091  -0.01177676
 76:   0.01275419  -0.00953300   0.00319520
 77:   0.01088877   0.01253411  -0.02052899
 78:  -0.00404649  -0.00631628  -0.03146821
 79:  -0.01944079  -0.03064220  -0.00320099
 80:   0.00012597   0.01026413   0.01319945
 81:   0.00180317  -0.00638855   0.00634689
 82:  -0.00437440   0.00843892  -0.00250012
 83:  -0.00507962   0.00844301   0.02459880
 84:  -0.01233838   0.00212904   0.00002483
 85:   0.00251764   0.00347471   0.01381521
 86:  -0.00369023   0.01707907   0.01423168
 87:  -0.02014261  -0.01609926   0.00303656
 88:  -0.00346508  -0.00087605  -0.00616798
 89:   0.02090515  -0.00445075  -0.00298278

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.272971
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.284586161178
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.951452, 33.729737 26.862204)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06141      -0.39469      -0.35051
Nuclear contribution   :      0.19280       0.44987       0.51414
                        -----------------------------------------
Total Dipole Moment    :      0.13140       0.05518       0.16363
                        -----------------------------------------
Magnitude (a.u.)       :      0.21699
Magnitude (Debye)      :      0.55154



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002498     0.002319     0.001627 
Rotational constants in MHz :    74.887894    69.535703    48.785421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.123369    -0.070462     0.164007 
x,y,z [Debye]:    -0.313579    -0.179101     0.416873 

 

                         *** 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  = (40.951452, 33.729737 26.862204)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06079      -0.39451      -0.34859
Nuclear contribution   :      0.19280       0.44987       0.51414
                        -----------------------------------------
Total Dipole Moment    :      0.13201       0.05536       0.16554
                        -----------------------------------------
Magnitude (a.u.)       :      0.21885
Magnitude (Debye)      :      0.55628



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002498     0.002319     0.001627 
Rotational constants in MHz :    74.887894    69.535703    48.785421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.124167    -0.070483     0.165864 
x,y,z [Debye]:    -0.315608    -0.179154     0.421593 

 

                           *** 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  = (40.951452, 33.729737 26.862204)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.06718      -0.39461      -0.35377
Nuclear contribution   :      0.19280       0.44987       0.51414
                        -----------------------------------------
Total Dipole Moment    :      0.12562       0.05526       0.16037
                        -----------------------------------------
Magnitude (a.u.)       :      0.21107
Magnitude (Debye)      :      0.53651



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002498     0.002319     0.001627 
Rotational constants in MHz :    74.887894    69.535703    48.785421 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.117592    -0.068725     0.161248 
x,y,z [Debye]:    -0.298894    -0.174685     0.409860 

 

Timings for individual modules:

Sum of individual times         ...     1993.529 sec (=  33.225 min)
GTO integral calculation        ...        8.487 sec (=   0.141 min)   0.4 %
SCF iterations                  ...      227.044 sec (=   3.784 min)  11.4 %
MP2 module                      ...     1757.998 sec (=  29.300 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 19 seconds 824 msec
