
                                 *****************
                                 * 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  20.72  20.3  15.66  #1
| 14>   C  21.16  18.85  16.03  #2
| 15>   C  19.88  18.13  16.48  #3
| 16>   C  18.98  19.18  17.07  #4
| 17>   C  19.45  20.59  16.44  #5
| 18>   H  20.67  20.39  14.55  #6
| 19>   H  21.47  20.98  15.95  #7
| 20>   H  21.91  18.81  16.83  #8
| 21>   H  21.53  18.32  15.14  #9
| 22>   H  20.09  17.33  17.18  #10
| 23>   H  19.4  17.68  15.6  #11
| 24>   H  18.95  19.17  18.18  #12
| 25>   H  17.92  18.98  16.74  #13
| 26>   H  19.59  21.36  17.17  #14
| 27>   H  18.59  20.97  15.86  #15
| 28>   C  15.66  24.2  14.39  #16
| 29>   C  15.27  24.96  15.66  #17
| 30>   C  15.9  24.15  16.86  #18
| 31>   C  16.79  23.11  16.27  #19
| 32>   C  16.82  23.21  14.79  #20
| 33>   H  15.93  24.87  13.6  #21
| 34>   H  14.81  23.54  14.08  #22
| 35>   H  14.17  24.81  15.81  #23
| 36>   H  15.57  25.99  15.65  #24
| 37>   H  15.07  23.68  17.42  #25
| 38>   H  16.36  24.71  17.67  #26
| 39>   H  16.58  22.06  16.57  #27
| 40>   H  17.77  23.21  16.66  #28
| 41>   H  16.68  22.25  14.38  #29
| 42>   H  17.78  23.59  14.48  #30
| 43>   C  16.84  28.74  20.2  #31
| 44>   C  15.74  29.86  20.12  #32
| 45>   C  14.99  29.55  18.79  #33
| 46>   C  15.8  28.57  17.96  #34
| 47>   C  16.94  28.08  18.82  #35
| 48>   H  16.52  27.99  20.95  #36
| 49>   H  17.77  29.12  20.44  #37
| 50>   H  16.17  30.81  20.17  #38
| 51>   H  15  29.78  20.99  #39
| 52>   H  14.82  30.51  18.28  #40
| 53>   H  14.01  29.12  19.09  #41
| 54>   H  16.25  29  17.04  #42
| 55>   H  15.17  27.75  17.61  #43
| 56>   H  17.86  28.33  18.27  #44
| 57>   H  16.9  27.03  18.89  #45
| 58>   C  19.28  27.61  15.74  #46
| 59>   C  19.22  26.12  15.4  #47
| 60>   C  20.59  25.44  15.76  #48
| 61>   C  21.35  26.44  16.71  #49
| 62>   C  20.63  27.85  16.48  #50
| 63>   H  18.46  27.88  16.39  #51
| 64>   H  19.19  28.26  14.91  #52
| 65>   H  18.92  26.06  14.3  #53
| 66>   H  18.37  25.58  15.91  #54
| 67>   H  21.17  25.29  14.87  #55
| 68>   H  20.49  24.43  16.31  #56
| 69>   H  22.42  26.45  16.46  #57
| 70>   H  21.33  26.09  17.81  #58
| 71>   H  21.41  28.37  15.9  #59
| 72>   H  20.58  28.47  17.36  #60
| 73>   C  11.82  25.69  11.07  #61
| 74>   C  10.66  25  10.45  #62
| 75>   C  10.86  23.48  10.5  #63
| 76>   C  12.33  23.25  10.83  #64
| 77>   C  12.86  24.56  11.43  #65
| 78>   H  11.42  26.18  11.99  #66
| 79>   H  12.18  26.53  10.47  #67
| 80>   H  10.8  25.35  9.42  #68
| 81>   H  9.73  25.39  10.86  #69
| 82>   H  10.53  23.07  9.53  #70
| 83>   H  10.27  23.14  11.33  #71
| 84>   H  13.06  22.96  10.1  #72
| 85>   H  12.39  22.42  11.61  #73
| 86>   H  13.9  24.79  11.15  #74
| 87>   H  12.79  24.39  12.5  #75
| 88>   C  12.5  18.14  15.47  #76
| 89>   C  13.94  17.91  15.04  #77
| 90>   C  14.49  19.18  14.39  #78
| 91>   C  13.48  20.33  14.76  #79
| 92>   C  12.25  19.68  15.37  #80
| 93>   H  12.44  17.9  16.48  #81
| 94>   H  11.83  17.48  14.88  #82
| 95>   H  13.96  17.11  14.32  #83
| 96>   H  14.48  17.41  15.78  #84
| 97>   H  14.5  19.06  13.27  #85
| 98>   H  15.49  19.44  14.74  #86
| 99>   H  13.24  21.03  13.94  #87
|100>   H  13.98  20.93  15.56  #88
|101>   H  11.43  19.85  14.69  #89
|102>   H  12.02  20.15  16.27  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.720000   20.300000   15.660000
  C     21.160000   18.850000   16.030000
  C     19.880000   18.130000   16.480000
  C     18.980000   19.180000   17.070000
  C     19.450000   20.590000   16.440000
  H     20.670000   20.390000   14.550000
  H     21.470000   20.980000   15.950000
  H     21.910000   18.810000   16.830000
  H     21.530000   18.320000   15.140000
  H     20.090000   17.330000   17.180000
  H     19.400000   17.680000   15.600000
  H     18.950000   19.170000   18.180000
  H     17.920000   18.980000   16.740000
  H     19.590000   21.360000   17.170000
  H     18.590000   20.970000   15.860000
  C     15.660000   24.200000   14.390000
  C     15.270000   24.960000   15.660000
  C     15.900000   24.150000   16.860000
  C     16.790000   23.110000   16.270000
  C     16.820000   23.210000   14.790000
  H     15.930000   24.870000   13.600000
  H     14.810000   23.540000   14.080000
  H     14.170000   24.810000   15.810000
  H     15.570000   25.990000   15.650000
  H     15.070000   23.680000   17.420000
  H     16.360000   24.710000   17.670000
  H     16.580000   22.060000   16.570000
  H     17.770000   23.210000   16.660000
  H     16.680000   22.250000   14.380000
  H     17.780000   23.590000   14.480000
  C     16.840000   28.740000   20.200000
  C     15.740000   29.860000   20.120000
  C     14.990000   29.550000   18.790000
  C     15.800000   28.570000   17.960000
  C     16.940000   28.080000   18.820000
  H     16.520000   27.990000   20.950000
  H     17.770000   29.120000   20.440000
  H     16.170000   30.810000   20.170000
  H     15.000000   29.780000   20.990000
  H     14.820000   30.510000   18.280000
  H     14.010000   29.120000   19.090000
  H     16.250000   29.000000   17.040000
  H     15.170000   27.750000   17.610000
  H     17.860000   28.330000   18.270000
  H     16.900000   27.030000   18.890000
  C     19.280000   27.610000   15.740000
  C     19.220000   26.120000   15.400000
  C     20.590000   25.440000   15.760000
  C     21.350000   26.440000   16.710000
  C     20.630000   27.850000   16.480000
  H     18.460000   27.880000   16.390000
  H     19.190000   28.260000   14.910000
  H     18.920000   26.060000   14.300000
  H     18.370000   25.580000   15.910000
  H     21.170000   25.290000   14.870000
  H     20.490000   24.430000   16.310000
  H     22.420000   26.450000   16.460000
  H     21.330000   26.090000   17.810000
  H     21.410000   28.370000   15.900000
  H     20.580000   28.470000   17.360000
  C     11.820000   25.690000   11.070000
  C     10.660000   25.000000   10.450000
  C     10.860000   23.480000   10.500000
  C     12.330000   23.250000   10.830000
  C     12.860000   24.560000   11.430000
  H     11.420000   26.180000   11.990000
  H     12.180000   26.530000   10.470000
  H     10.800000   25.350000    9.420000
  H      9.730000   25.390000   10.860000
  H     10.530000   23.070000    9.530000
  H     10.270000   23.140000   11.330000
  H     13.060000   22.960000   10.100000
  H     12.390000   22.420000   11.610000
  H     13.900000   24.790000   11.150000
  H     12.790000   24.390000   12.500000
  C     12.500000   18.140000   15.470000
  C     13.940000   17.910000   15.040000
  C     14.490000   19.180000   14.390000
  C     13.480000   20.330000   14.760000
  C     12.250000   19.680000   15.370000
  H     12.440000   17.900000   16.480000
  H     11.830000   17.480000   14.880000
  H     13.960000   17.110000   14.320000
  H     14.480000   17.410000   15.780000
  H     14.500000   19.060000   13.270000
  H     15.490000   19.440000   14.740000
  H     13.240000   21.030000   13.940000
  H     13.980000   20.930000   15.560000
  H     11.430000   19.850000   14.690000
  H     12.020000   20.150000   16.270000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   39.155125   38.361441   29.593111
   1 C     6.0000    0    12.011   39.986605   35.621338   30.292310
   2 C     6.0000    0    12.011   37.567756   34.260735   31.142687
   3 C     6.0000    0    12.011   35.867002   36.244947   32.257625
   4 C     6.0000    0    12.011   36.755173   38.909461   31.067098
   5 H     1.0000    0     1.008   39.060639   38.531516   27.495515
   6 H     1.0000    0     1.008   40.572420   39.646454   30.141132
   7 H     1.0000    0     1.008   41.403900   35.545749   31.804091
   8 H     1.0000    0     1.008   40.685804   34.619783   28.610454
   9 H     1.0000    0     1.008   37.964598   32.748954   32.465495
  10 H     1.0000    0     1.008   36.660687   33.410358   29.479728
  11 H     1.0000    0     1.008   35.810310   36.226050   34.355221
  12 H     1.0000    0     1.008   33.863892   35.867002   31.634015
  13 H     1.0000    0     1.008   37.019735   40.364550   32.446598
  14 H     1.0000    0     1.008   35.130009   39.627557   29.971056
  15 C     6.0000    0    12.011   29.593111   45.731372   27.193159
  16 C     6.0000    0    12.011   28.856118   47.167564   29.593111
  17 C     6.0000    0    12.011   30.046646   45.636886   31.860783
  18 C     6.0000    0    12.011   31.728502   43.671571   30.745844
  19 C     6.0000    0    12.011   31.785194   43.860544   27.949050
  20 H     1.0000    0     1.008   30.103337   46.997489   25.700275
  21 H     1.0000    0     1.008   27.986844   44.484153   26.607344
  22 H     1.0000    0     1.008   26.777419   46.884105   29.876570
  23 H     1.0000    0     1.008   29.423036   49.113982   29.574214
  24 H     1.0000    0     1.008   28.478173   44.748715   32.919029
  25 H     1.0000    0     1.008   30.915920   46.695133   33.391461
  26 H     1.0000    0     1.008   31.331659   41.687359   31.312762
  27 H     1.0000    0     1.008   33.580433   43.860544   31.482837
  28 H     1.0000    0     1.008   31.520632   42.046406   27.174262
  29 H     1.0000    0     1.008   33.599331   44.578639   27.363234
  30 C     6.0000    0    12.011   31.822988   54.310729   38.172468
  31 C     6.0000    0    12.011   29.744289   56.427222   38.021290
  32 C     6.0000    0    12.011   28.326995   55.841407   35.507954
  33 C     6.0000    0    12.011   29.857673   53.989476   33.939481
  34 C     6.0000    0    12.011   32.011961   53.063510   35.564646
  35 H     1.0000    0     1.008   31.218276   52.893434   39.589763
  36 H     1.0000    0     1.008   33.580433   55.028825   38.626002
  37 H     1.0000    0     1.008   30.556872   58.222462   38.115776
  38 H     1.0000    0     1.008   28.345892   56.276044   39.665352
  39 H     1.0000    0     1.008   28.005741   57.655544   34.544194
  40 H     1.0000    0     1.008   26.475063   55.028825   36.074872
  41 H     1.0000    0     1.008   30.708050   54.802058   32.200933
  42 H     1.0000    0     1.008   28.667145   52.439900   33.278077
  43 H     1.0000    0     1.008   33.750509   53.535941   34.525296
  44 H     1.0000    0     1.008   31.936372   51.079297   35.696927
  45 C     6.0000    0    12.011   36.433920   52.175339   29.744289
  46 C     6.0000    0    12.011   36.320536   49.359647   29.101782
  47 C     6.0000    0    12.011   38.909461   48.074633   29.782084
  48 C     6.0000    0    12.011   40.345653   49.964359   31.577324
  49 C     6.0000    0    12.011   38.985050   52.628873   31.142687
  50 H     1.0000    0     1.008   34.884344   52.685565   30.972611
  51 H     1.0000    0     1.008   36.263845   53.403661   28.175817
  52 H     1.0000    0     1.008   35.753618   49.246263   27.023084
  53 H     1.0000    0     1.008   34.714269   48.339195   30.065543
  54 H     1.0000    0     1.008   40.005502   47.791174   28.100228
  55 H     1.0000    0     1.008   38.720488   46.166009   30.821433
  56 H     1.0000    0     1.008   42.367660   49.983256   31.104892
  57 H     1.0000    0     1.008   40.307858   49.302955   33.656022
  58 H     1.0000    0     1.008   40.459037   53.611530   30.046646
  59 H     1.0000    0     1.008   38.890564   53.800503   32.805646
  60 C     6.0000    0    12.011   22.336563   48.547064   20.919268
  61 C     6.0000    0    12.011   20.144481   47.243153   19.747638
  62 C     6.0000    0    12.011   20.522426   44.370770   19.842124
  63 C     6.0000    0    12.011   23.300323   43.936133   20.465734
  64 C     6.0000    0    12.011   24.301878   46.411674   21.599570
  65 H     1.0000    0     1.008   21.580672   49.473030   22.657816
  66 H     1.0000    0     1.008   23.016864   50.134434   19.785433
  67 H     1.0000    0     1.008   20.409042   47.904557   17.801220
  68 H     1.0000    0     1.008   18.387035   47.980147   20.522426
  69 H     1.0000    0     1.008   19.898816   43.595982   18.009090
  70 H     1.0000    0     1.008   19.407487   43.728263   21.410597
  71 H     1.0000    0     1.008   24.679823   43.388112   19.086234
  72 H     1.0000    0     1.008   23.413707   42.367660   21.939720
  73 H     1.0000    0     1.008   26.267193   46.846311   21.070446
  74 H     1.0000    0     1.008   24.169597   46.090420   23.621577
  75 C     6.0000    0    12.011   23.621577   34.279632   29.234063
  76 C     6.0000    0    12.011   26.342782   33.844995   28.421481
  77 C     6.0000    0    12.011   27.382132   36.244947   27.193159
  78 C     6.0000    0    12.011   25.473508   38.418132   27.892358
  79 C     6.0000    0    12.011   23.149145   37.189810   29.045091
  80 H     1.0000    0     1.008   23.508193   33.826098   31.142687
  81 H     1.0000    0     1.008   22.355460   33.032413   28.119125
  82 H     1.0000    0     1.008   26.380577   32.333214   27.060878
  83 H     1.0000    0     1.008   27.363234   32.900132   29.819878
  84 H     1.0000    0     1.008   27.401029   36.018180   25.076666
  85 H     1.0000    0     1.008   29.271858   36.736276   27.854563
  86 H     1.0000    0     1.008   25.019974   39.740941   26.342782
  87 H     1.0000    0     1.008   26.418371   39.551968   29.404139
  88 H     1.0000    0     1.008   21.599570   37.511064   27.760077
  89 H     1.0000    0     1.008   22.714508   38.077982   30.745844

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.559807680453     0.00000000     0.00000000
 C      2   1   0     1.536001302083   105.67459950     0.00000000
 C      3   2   1     1.503529181626   106.64465712   330.43394874
 C      1   2   3     1.518354372339   106.95609226    24.68586145
 H      1   2   3     1.114764549131   108.89883198   257.01516779
 H      1   2   3     1.053090689352   109.51415541   143.05011158
 H      2   1   3     1.097314904665   113.55480192   239.58163450
 H      2   1   3     1.099954544515   110.54075798   115.36977571
 H      3   2   1     1.083558950865   111.95264179   207.34116022
 H      3   2   1     1.098772041872   108.74647587    88.78573828
 H      4   3   2     1.110450359089   113.71162600   256.52574774
 H      4   3   2     1.128051417268   108.89704346   139.34631634
 H      5   1   2     1.070233619356   112.23469813   113.97439337
 H      5   1   2     1.104717158371   116.55990798   231.42404619
 C     15   5   1     4.602032159818   154.79232601   255.10192970
 C     16  15   5     1.530555454729   104.22296536   314.38480669
 C     17  16  15     1.578923684033   105.91582390   352.51321916
 C     18  17  16     1.490570360634   107.17839120     8.76842499
 C     19  18  17     1.483677862610   111.09326907     1.81370374
 H     16  15   5     1.070467187727   120.96005371    80.69620581
 H     16  15   5     1.119910710727    99.09183362   201.79060083
 H     17  16  15     1.120267825120   107.14647080   243.31475737
 H     17  16  15     1.072846680565   113.43660951   116.80401330
 H     18  17  16     1.106074138564   107.65987173   249.75242502
 H     18  17  16     1.086876257906   118.09617824   138.69074258
 H     19  18  17     1.112025179571   116.05682229   235.64518263
 H     19  18  17     1.059481005021   109.92168876   123.80811385
 H     20  19  18     1.053233117596   108.91657407   227.70028320
 H     20  19  18     1.078007421125   109.18503640   108.61895291
 C     26  18  17     4.782488891780   150.56305263    22.57229892
 C     31  26  18     1.571877857850   120.21546359    17.39616634
 C     32  31  26     1.558043645088   103.80044828   339.80561449
 C     33  32  31     1.518354372339   109.77066875   345.82920852
 C     34  33  32     1.509735076098   107.51279586     8.76457860
 H     31  26  18     1.107880860021    76.03572430   120.71837778
 H     31  26  18     1.032908514826   121.55338314   226.54516673
 H     32  31  26     1.043982758478   110.95936785   215.92611525
 H     32  31  26     1.144945413546   111.33593603    96.78734604
 H     33  32  31     1.100272693472   107.24463927   222.60276351
 H     33  32  31     1.111440506730   105.72435421   106.34004907
 H     34  33  32     1.110765501805   114.77302438   249.92788520
 H     34  33  32     1.091695928361   110.62193135   131.34199625
 H     35  34  33     1.100636179671   105.83083249   237.69032860
 H     35  34  33     1.053090689352   109.43825031   122.77310903
 C     44  35  34     2.989264123493   139.93348325   294.21711640
 C     46  44  35     1.529477034806   113.83817173   320.19163947
 C     47  46  44     1.571273368959   109.66160758   257.35741706
 C     48  47  46     1.574833324514   106.50980062    16.14909465
 C     46  44  35     1.558107826821    88.42519971   212.45704852
 H     46  44  35     1.080647953776    21.60945027    45.35462106
 H     46  44  35     1.058064270260   118.39546509    99.81218762
 H     47  46  44     1.141753038095   106.00200037   132.30821125
 H     47  46  44     1.128804677524   113.27464670    20.97647379
 H     48  47  46     1.072846680565   109.98714323   257.97311599
 H     48  47  46     1.154382952057   114.34763641   135.42253734
 H     49  48  47     1.098863048792   109.78258832   219.43929234
 H     49  48  47     1.154512884294   111.95593370   104.86567517
 H     50  46  44     1.102361102362   115.83884251   220.92344811
 H     50  46  44     1.077636302284   115.86501781   339.00485560
 C     22  16  15     4.756332620833   112.70007804   199.50613597
 C     61  22  16     1.485294583576   123.03353902   176.20715218
 C     62  61  22     1.533916555749   110.17590956   339.80627349
 C     63  62  61     1.524040681872   106.40142844   345.29852703
 C     64  63  62     1.535252422242   106.78790432    18.81548795
 H     61  22  16     1.116467643956    84.38366886   281.11890788
 H     61  22  16     1.093252029497   119.18476611    23.43157760
 H     62  61  22     1.096813566656    98.28331577   225.66622879
 H     62  61  22     1.088622983406   110.09350121   110.31576180
 H     63  62  61     1.103585066952   107.48804041   221.60886281
 H     63  62  61     1.073592101312   105.50764203   100.27871279
 H     64  63  62     1.072333903222   123.36893260   257.07161266
 H     64  63  62     1.140570032922   107.97724684   136.61151856
 H     65  64  63     1.101317392944   113.88096951   216.09852014
 H     65  64  63     1.085679510721   103.25602479    96.69332974
 C     13   4   3     5.629822377305   175.63400619   147.33560393
 C     76  13   4     1.520328911782    34.36202316   187.18830793
 C     77  76  13     1.529019293534   109.58967037   280.57216205
 C     78  77  76     1.574642816641   106.02127105    14.41817815
 C     79  78  77     1.519045753096   107.53078011   349.27875868
 H     76  13   4     1.039855759228    82.58120444   322.95669291
 H     76  13   4     1.110225202380   142.14526803   209.50381888
 H     77  76  13     1.076475731264   108.61448399   161.54118266
 H     77  76  13     1.043647450052   111.22381615    56.84287868
 H     78  77  76     1.126454615153   109.71756029   257.45612876
 H     78  77  76     1.090917045426   113.03536134   134.73656535
 H     79  78  77     1.104536101719   115.32616174   221.98631298
 H     79  78  77     1.118033988750   105.85579821   104.21364224
 H     80  79  78     1.078749275782   107.15360347   246.33645872
 H     80  79  78     1.041057155011   109.44286992   129.69401644

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.947609337643     0.00000000     0.00000000
 C      2   1   0     2.902621802283   105.67459950     0.00000000
 C      3   2   1     2.841258387631   106.64465712   330.43394874
 C      1   2   3     2.869273937962   106.95609226    24.68586145
 H      1   2   3     2.106599701662   108.89883198   257.01516779
 H      1   2   3     1.990052997058   109.51415541   143.05011158
 H      2   1   3     2.073624652487   113.55480192   239.58163450
 H      2   1   3     2.078612848896   110.54075798   115.36977571
 H      3   2   1     2.047629667094   111.95264179   207.34116022
 H      3   2   1     2.076378242748   108.74647587    88.78573828
 H      4   3   2     2.098447063992   113.71162600   256.52574774
 H      4   3   2     2.131708243618   108.89704346   139.34631634
 H      5   1   2     2.022448439898   112.23469813   113.97439337
 H      5   1   2     2.087612884766   116.55990798   231.42404619
 C     15   5   1     8.696580441554   154.79232601   255.10192970
 C     16  15   5     2.892330642217   104.22296536   314.38480669
 C     17  16  15     2.983733349184   105.91582390   352.51321916
 C     18  17  16     2.816769764938   107.17839120     8.76842499
 C     19  18  17     2.803744831295   111.09326907     1.81370374
 H     16  15   5     2.022889820153   120.96005371    80.69620581
 H     16  15   5     2.116324537718    99.09183362   201.79060083
 H     17  16  15     2.116999386121   107.14647080   243.31475737
 H     17  16  15     2.027386409955   113.43660951   116.80401330
 H     18  17  16     2.090177205699   107.65987173   249.75242502
 H     18  17  16     2.053898468904   118.09617824   138.69074258
 H     19  18  17     2.101423043414   116.05682229   235.64518263
 H     19  18  17     2.002128943581   109.92168876   123.80811385
 H     20  19  18     1.990322147432   108.91657407   227.70028320
 H     20  19  18     2.037138796260   109.18503640   108.61895291
 C     26  18  17     9.037594243985   150.56305263    22.57229892
 C     31  26  18     2.970418667312   120.21546359    17.39616634
 C     32  31  26     2.944275793913   103.80044828   339.80561449
 C     33  32  31     2.869273937962   109.77066875   345.82920852
 C     34  33  32     2.852985828600   107.51279586     8.76457860
 H     31  26  18     2.093591414452    76.03572430   120.71837778
 H     31  26  18     1.951914214416   121.55338314   226.54516673
 H     32  31  26     1.972841502060   110.95936785   215.92611525
 H     32  31  26     2.163633269891   111.33593603    96.78734604
 H     33  32  31     2.079214063294   107.24463927   222.60276351
 H     33  32  31     2.100318171866   105.72435421   106.34004907
 H     34  33  32     2.099042597419   114.77302438   249.92788520
 H     34  33  32     2.063006326119   110.62193135   131.34199625
 H     35  34  33     2.079900952663   105.83083249   237.69032860
 H     35  34  33     1.990052997058   109.43825031   122.77310903
 C     44  35  34     5.648890535357   139.93348325   294.21711640
 C     46  44  35     2.890292723906   113.83817173   320.19163947
 C     47  46  44     2.969276348856   109.66160758   257.35741706
 C     48  47  46     2.976003689904   106.50980062    16.14909465
 C     46  44  35     2.944397079810    88.42519971   212.45704852
 H     46  44  35     2.042128679819    21.60945027    45.35462106
 H     46  44  35     1.999451702878   118.39546509    99.81218762
 H     47  46  44     2.157600554573   106.00200037   132.30821125
 H     47  46  44     2.133131699210   113.27464670    20.97647379
 H     48  47  46     2.027386409955   109.98714323   257.97311599
 H     48  47  46     2.181467633055   114.34763641   135.42253734
 H     49  48  47     2.076550220902   109.78258832   219.43929234
 H     49  48  47     2.181713169398   111.95593370   104.86567517
 H     50  46  44     2.083160584151   115.83884251   220.92344811
 H     50  46  44     2.036437483288   115.86501781   339.00485560
 C     22  16  15     8.988166055210   112.70007804   199.50613597
 C     61  22  16     2.806799991155   123.03353902   176.20715218
 C     62  61  22     2.898682202653   110.17590956   339.80627349
 C     63  62  61     2.880019505692   106.40142844   345.29852703
 C     64  63  62     2.901206624477   106.78790432    18.81548795
 H     61  22  16     2.109818084461    84.38366886   281.11890788
 H     61  22  16     2.065946931104   119.18476611    23.43157760
 H     62  61  22     2.072677260949    98.28331577   225.66622879
 H     62  61  22     2.057199301730   110.09350121   110.31576180
 H     63  62  61     2.085473542025   107.48804041   221.60886281
 H     63  62  61     2.028795051021   105.50764203   100.27871279
 H     64  63  62     2.026417401209   123.36893260   257.07161266
 H     64  63  62     2.155364998780   107.97724684   136.61151856
 H     65  64  63     2.081188259187   113.88096951   216.09852014
 H     65  64  63     2.051636944473   103.25602479    96.69332974
 C     13   4   3    10.638822475727   175.63400619   147.33560393
 C     76  13   4     2.873005276750    34.36202316   187.18830793
 C     77  76  13     2.889427718261   109.58967037   280.57216205
 C     78  77  76     2.975643682198   106.02127105    14.41817815
 C     79  78  77     2.870580458248   107.53078011   349.27875868
 H     76  13   4     1.965042603722    82.58120444   322.95669291
 H     76  13   4     2.098021579476   142.14526803   209.50381888
 H     77  76  13     2.034244321901   108.61448399   161.54118266
 H     77  76  13     1.972207860964   111.22381615    56.84287868
 H     78  77  76     2.128690724931   109.71756029   257.45612876
 H     78  77  76     2.061534450681   113.03536134   134.73656535
 H     79  78  77     2.087270737277   115.32616174   221.98631298
 H     79  78  77     2.112778047153   105.85579821   104.21364224
 H     80  79  78     2.038540698394   107.15360347   246.33645872
 H     80  79  78     1.967312912730   109.44286992   129.69401644

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     75284
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    137105
          la=0 lb=0:  26432 shell pairs
          la=1 lb=0:  23857 shell pairs
          la=1 lb=1:   5432 shell pairs
          la=2 lb=0:   8656 shell pairs
          la=2 lb=1:   3849 shell pairs
          la=2 lb=2:    712 shell pairs
          la=3 lb=0:   3923 shell pairs
          la=3 lb=1:   1702 shell pairs
          la=3 lb=2:    590 shell pairs
          la=3 lb=3:    131 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2835.494288618142 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.1 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            ....   2835.4942886181 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                        ... 7.508e-05
Time for diagonalization                   ...    0.261 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.234 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.975 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 (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46964
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                  ...    95627
Total number of batches                      ...     1537
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1063
UseSFitting                                  ... on

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

Total number of grid points                  ...   206396
Total number of batches                      ...     3271
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2293
UseSFitting                                  ... on

Time for X-Grid setup             =    4.607 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4381996419   0.000000000000 0.03240488  0.00041600  0.2212018 0.7000
  1  -1170.0799290671  -0.641729425172 0.02627926  0.00033333  0.1630901 0.7000
                               ***Turning on DIIS***
  2  -1170.4588615354  -0.378932468349 0.01939375  0.00022211  0.1209944 0.7000
  3  -1174.7955661171  -4.336704581675 0.04883432  0.00048123  0.0891597 0.0000
  4  -1171.0140434078   3.781522709333 0.00496850  0.00008929  0.0081500 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  -1171.26249881  -0.2484554003  0.001202  0.001202  0.002327  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23409606   0.0284027478  0.000546  0.000659  0.002318  0.000034
  7  -1171.23422706  -0.0001310026  0.000165  0.000324  0.000997  0.000014
  8  -1171.23424747  -0.0000204025  0.000055  0.000054  0.000235  0.000003
  9  -1171.23424865  -0.0000011887  0.000015  0.000016  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.532151618 Eh
New exchange energy                            =   -177.532200034 Eh
Exchange energy change after final integration =     -0.000048416 Eh
Total energy after final integration           =  -1171.234297054 Eh
Final COS-X integration done in                =    39.070 sec

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

Total Energy       :        -1171.23429705 Eh          -31870.90551 eV

Components:
Nuclear Repulsion  :         2835.49428862 Eh           77157.72222 eV
Electronic Energy  :        -4006.72858567 Eh         -109028.62772 eV
One Electron Energy:        -7223.95284549 Eh         -196573.75054 eV
Two Electron Energy:         3217.22425982 Eh           87545.12282 eV
Max COSX asymmetry :            0.00000650 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.78328853 Eh          -63723.16290 eV
Kinetic Energy     :         1170.54899147 Eh           31852.25740 eV
Virial Ratio       :            2.00058546


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

  Last Energy change         ...    1.5755e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.6645e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7115e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6940e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.4156e-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     -11.225402      -305.4587 
   1   2.0000     -11.224181      -305.4255 
   2   2.0000     -11.223492      -305.4067 
   3   2.0000     -11.217175      -305.2348 
   4   2.0000     -11.216194      -305.2081 
   5   2.0000     -11.216101      -305.2056 
   6   2.0000     -11.213309      -305.1296 
   7   2.0000     -11.212133      -305.0976 
   8   2.0000     -11.212012      -305.0944 
   9   2.0000     -11.211518      -305.0809 
  10   2.0000     -11.211490      -305.0801 
  11   2.0000     -11.211364      -305.0767 
  12   2.0000     -11.211265      -305.0740 
  13   2.0000     -11.210851      -305.0628 
  14   2.0000     -11.209925      -305.0376 
  15   2.0000     -11.209777      -305.0336 
  16   2.0000     -11.208988      -305.0121 
  17   2.0000     -11.208072      -304.9871 
  18   2.0000     -11.206792      -304.9523 
  19   2.0000     -11.206258      -304.9378 
  20   2.0000     -11.205475      -304.9165 
  21   2.0000     -11.205049      -304.9049 
  22   2.0000     -11.204644      -304.8939 
  23   2.0000     -11.204623      -304.8933 
  24   2.0000     -11.200954      -304.7934 
  25   2.0000     -11.200396      -304.7783 
  26   2.0000     -11.199162      -304.7447 
  27   2.0000     -11.196825      -304.6811 
  28   2.0000     -11.195763      -304.6522 
  29   2.0000     -11.193519      -304.5911 
  30   2.0000      -1.113327       -30.2952 
  31   2.0000      -1.110234       -30.2110 
  32   2.0000      -1.107635       -30.1403 
  33   2.0000      -1.106912       -30.1206 
  34   2.0000      -1.104089       -30.0438 
  35   2.0000      -1.092814       -29.7370 
  36   2.0000      -0.971085       -26.4246 
  37   2.0000      -0.970714       -26.4145 
  38   2.0000      -0.968423       -26.3521 
  39   2.0000      -0.965300       -26.2672 
  40   2.0000      -0.963644       -26.2221 
  41   2.0000      -0.958466       -26.0812 
  42   2.0000      -0.957867       -26.0649 
  43   2.0000      -0.954776       -25.9808 
  44   2.0000      -0.954105       -25.9625 
  45   2.0000      -0.951522       -25.8922 
  46   2.0000      -0.946117       -25.7451 
  47   2.0000      -0.945917       -25.7397 
  48   2.0000      -0.777934       -21.1687 
  49   2.0000      -0.776943       -21.1417 
  50   2.0000      -0.775944       -21.1145 
  51   2.0000      -0.773601       -21.0508 
  52   2.0000      -0.772505       -21.0209 
  53   2.0000      -0.770525       -20.9671 
  54   2.0000      -0.768219       -20.9043 
  55   2.0000      -0.764844       -20.8125 
  56   2.0000      -0.763668       -20.7805 
  57   2.0000      -0.761681       -20.7264 
  58   2.0000      -0.761110       -20.7109 
  59   2.0000      -0.756448       -20.5840 
  60   2.0000      -0.659640       -17.9497 
  61   2.0000      -0.658107       -17.9080 
  62   2.0000      -0.657643       -17.8954 
  63   2.0000      -0.656406       -17.8617 
  64   2.0000      -0.650470       -17.7002 
  65   2.0000      -0.643790       -17.5184 
  66   2.0000      -0.641157       -17.4468 
  67   2.0000      -0.638550       -17.3758 
  68   2.0000      -0.637522       -17.3478 
  69   2.0000      -0.635869       -17.3029 
  70   2.0000      -0.634217       -17.2579 
  71   2.0000      -0.630840       -17.1660 
  72   2.0000      -0.579321       -15.7641 
  73   2.0000      -0.578509       -15.7420 
  74   2.0000      -0.576937       -15.6993 
  75   2.0000      -0.573572       -15.6077 
  76   2.0000      -0.571419       -15.5491 
  77   2.0000      -0.570454       -15.5228 
  78   2.0000      -0.568171       -15.4607 
  79   2.0000      -0.567936       -15.4543 
  80   2.0000      -0.565198       -15.3798 
  81   2.0000      -0.562321       -15.3015 
  82   2.0000      -0.560637       -15.2557 
  83   2.0000      -0.550908       -14.9910 
  84   2.0000      -0.489336       -13.3155 
  85   2.0000      -0.486753       -13.2452 
  86   2.0000      -0.485109       -13.2005 
  87   2.0000      -0.482819       -13.1382 
  88   2.0000      -0.482736       -13.1359 
  89   2.0000      -0.479847       -13.0573 
  90   2.0000      -0.478623       -13.0240 
  91   2.0000      -0.477505       -12.9936 
  92   2.0000      -0.474278       -12.9058 
  93   2.0000      -0.473684       -12.8896 
  94   2.0000      -0.470616       -12.8061 
  95   2.0000      -0.470407       -12.8004 
  96   2.0000      -0.468485       -12.7481 
  97   2.0000      -0.467739       -12.7278 
  98   2.0000      -0.465395       -12.6640 
  99   2.0000      -0.464656       -12.6439 
 100   2.0000      -0.464062       -12.6278 
 101   2.0000      -0.463079       -12.6010 
 102   2.0000      -0.461109       -12.5474 
 103   2.0000      -0.460481       -12.5303 
 104   2.0000      -0.460233       -12.5236 
 105   2.0000      -0.459488       -12.5033 
 106   2.0000      -0.457947       -12.4614 
 107   2.0000      -0.453617       -12.3435 
 108   2.0000      -0.445862       -12.1325 
 109   2.0000      -0.445639       -12.1265 
 110   2.0000      -0.444488       -12.0951 
 111   2.0000      -0.442101       -12.0302 
 112   2.0000      -0.441366       -12.0102 
 113   2.0000      -0.440796       -11.9947 
 114   2.0000      -0.437323       -11.9002 
 115   2.0000      -0.436555       -11.8793 
 116   2.0000      -0.434261       -11.8168 
 117   2.0000      -0.430616       -11.7177 
 118   2.0000      -0.425371       -11.5749 
 119   2.0000      -0.420949       -11.4546 
 120   0.0000       0.106927         2.9096 
 121   0.0000       0.118496         3.2244 
 122   0.0000       0.121665         3.3107 
 123   0.0000       0.132489         3.6052 
 124   0.0000       0.137939         3.7535 
 125   0.0000       0.140855         3.8329 
 126   0.0000       0.146172         3.9775 
 127   0.0000       0.150892         4.1060 
 128   0.0000       0.155133         4.2214 
 129   0.0000       0.156888         4.2691 
 130   0.0000       0.162096         4.4108 
 131   0.0000       0.163837         4.4582 
 132   0.0000       0.167636         4.5616 
 133   0.0000       0.169417         4.6101 
 134   0.0000       0.170471         4.6387 
 135   0.0000       0.174401         4.7457 
 136   0.0000       0.179102         4.8736 
 137   0.0000       0.181911         4.9500 
 138   0.0000       0.184953         5.0328 
 139   0.0000       0.187212         5.0943 
 140   0.0000       0.189406         5.1540 
 141   0.0000       0.190671         5.1884 
 142   0.0000       0.191254         5.2043 
 143   0.0000       0.194873         5.3028 
 144   0.0000       0.198753         5.4083 
 145   0.0000       0.201763         5.4902 
 146   0.0000       0.203454         5.5363 
 147   0.0000       0.204057         5.5527 
 148   0.0000       0.207593         5.6489 
 149   0.0000       0.209598         5.7035 
 150   0.0000       0.210705         5.7336 
 151   0.0000       0.213975         5.8226 
 152   0.0000       0.214836         5.8460 
 153   0.0000       0.219446         5.9714 
 154   0.0000       0.220905         6.0111 
 155   0.0000       0.227381         6.1873 
 156   0.0000       0.230962         6.2848 
 157   0.0000       0.233307         6.3486 
 158   0.0000       0.234677         6.3859 
 159   0.0000       0.240469         6.5435 
 160   0.0000       0.244503         6.6533 
 161   0.0000       0.246215         6.6999 
 162   0.0000       0.251217         6.8359 
 163   0.0000       0.255876         6.9627 
 164   0.0000       0.256654         6.9839 
 165   0.0000       0.258360         7.0303 
 166   0.0000       0.263347         7.1660 
 167   0.0000       0.265562         7.2263 
 168   0.0000       0.268484         7.3058 
 169   0.0000       0.269826         7.3423 
 170   0.0000       0.271702         7.3934 
 171   0.0000       0.275732         7.5031 
 172   0.0000       0.281372         7.6565 
 173   0.0000       0.282032         7.6745 
 174   0.0000       0.282558         7.6888 
 175   0.0000       0.284501         7.7417 
 176   0.0000       0.286054         7.7839 
 177   0.0000       0.288619         7.8537 
 178   0.0000       0.290106         7.8942 
 179   0.0000       0.291784         7.9398 
 180   0.0000       0.292743         7.9659 
 181   0.0000       0.296355         8.0642 
 182   0.0000       0.298367         8.1190 
 183   0.0000       0.303272         8.2524 
 184   0.0000       0.305222         8.3055 
 185   0.0000       0.307015         8.3543 
 186   0.0000       0.309234         8.4147 
 187   0.0000       0.312440         8.5019 
 188   0.0000       0.315074         8.5736 
 189   0.0000       0.318010         8.6535 
 190   0.0000       0.318791         8.6747 
 191   0.0000       0.321700         8.7539 
 192   0.0000       0.322664         8.7801 
 193   0.0000       0.324624         8.8335 
 194   0.0000       0.328831         8.9480 
 195   0.0000       0.332138         9.0379 
 196   0.0000       0.333914         9.0863 
 197   0.0000       0.334877         9.1125 
 198   0.0000       0.339493         9.2381 
 199   0.0000       0.341191         9.2843 
 200   0.0000       0.344992         9.3877 
 201   0.0000       0.346209         9.4208 
 202   0.0000       0.350767         9.5448 
 203   0.0000       0.354005         9.6330 
 204   0.0000       0.356464         9.6999 
 205   0.0000       0.361214         9.8291 
 206   0.0000       0.361678         9.8418 
 207   0.0000       0.363507         9.8915 
 208   0.0000       0.366963         9.9856 
 209   0.0000       0.368300        10.0219 
 210   0.0000       0.369158        10.0453 
 211   0.0000       0.371884        10.1195 
 212   0.0000       0.376332        10.2405 
 213   0.0000       0.381446        10.3797 
 214   0.0000       0.385947        10.5022 
 215   0.0000       0.388043        10.5592 
 216   0.0000       0.390245        10.6191 
 217   0.0000       0.392471        10.6797 
 218   0.0000       0.400472        10.8974 
 219   0.0000       0.404979        11.0200 
 220   0.0000       0.407218        11.0810 
 221   0.0000       0.411939        11.2094 
 222   0.0000       0.413161        11.2427 
 223   0.0000       0.415787        11.3141 
 224   0.0000       0.417823        11.3696 
 225   0.0000       0.422658        11.5011 
 226   0.0000       0.423286        11.5182 
 227   0.0000       0.427567        11.6347 
 228   0.0000       0.429328        11.6826 
 229   0.0000       0.433163        11.7870 
 230   0.0000       0.436575        11.8798 
 231   0.0000       0.442344        12.0368 
 232   0.0000       0.448449        12.2029 
 233   0.0000       0.451373        12.2825 
 234   0.0000       0.456493        12.4218 
 235   0.0000       0.457919        12.4606 
 236   0.0000       0.460619        12.5341 
 237   0.0000       0.466359        12.6903 
 238   0.0000       0.472789        12.8652 
 239   0.0000       0.478517        13.0211 
 240   0.0000       0.479659        13.0522 
 241   0.0000       0.484469        13.1831 
 242   0.0000       0.492249        13.3948 
 243   0.0000       0.495404        13.4806 
 244   0.0000       0.497063        13.5258 
 245   0.0000       0.502905        13.6847 
 246   0.0000       0.505626        13.7588 
 247   0.0000       0.509737        13.8707 
 248   0.0000       0.513199        13.9649 
 249   0.0000       0.517881        14.0923 
 250   0.0000       0.521216        14.1830 
 251   0.0000       0.524180        14.2637 
 252   0.0000       0.528127        14.3711 
 253   0.0000       0.528251        14.3745 
 254   0.0000       0.533067        14.5055 
 255   0.0000       0.534693        14.5497 
 256   0.0000       0.535682        14.5766 
 257   0.0000       0.537235        14.6189 
 258   0.0000       0.539130        14.6705 
 259   0.0000       0.540651        14.7118 
 260   0.0000       0.543365        14.7857 
 261   0.0000       0.544716        14.8225 
 262   0.0000       0.548014        14.9122 
 263   0.0000       0.550241        14.9728 
 264   0.0000       0.552360        15.0305 
 265   0.0000       0.555803        15.1242 
 266   0.0000       0.559144        15.2151 
 267   0.0000       0.559540        15.2258 
 268   0.0000       0.564730        15.3671 
 269   0.0000       0.570262        15.5176 
 270   0.0000       0.572911        15.5897 
 271   0.0000       0.573700        15.6112 
 272   0.0000       0.575393        15.6572 
 273   0.0000       0.577133        15.7046 
 274   0.0000       0.579734        15.7754 
 275   0.0000       0.580987        15.8095 
 276   0.0000       0.581694        15.8287 
 277   0.0000       0.582868        15.8606 
 278   0.0000       0.586107        15.9488 
 279   0.0000       0.587732        15.9930 
 280   0.0000       0.591443        16.0940 
 281   0.0000       0.592935        16.1346 
 282   0.0000       0.592966        16.1354 
 283   0.0000       0.596074        16.2200 
 284   0.0000       0.598255        16.2794 
 285   0.0000       0.598893        16.2967 
 286   0.0000       0.600079        16.3290 
 287   0.0000       0.602419        16.3927 
 288   0.0000       0.602914        16.4061 
 289   0.0000       0.605328        16.4718 
 290   0.0000       0.606003        16.4902 
 291   0.0000       0.607750        16.5377 
 292   0.0000       0.609917        16.5967 
 293   0.0000       0.612545        16.6682 
 294   0.0000       0.613454        16.6929 
 295   0.0000       0.616523        16.7765 
 296   0.0000       0.619514        16.8578 
 297   0.0000       0.621151        16.9024 
 298   0.0000       0.622234        16.9319 
 299   0.0000       0.625702        17.0262 
 300   0.0000       0.627583        17.0774 
 301   0.0000       0.627878        17.0854 
 302   0.0000       0.630599        17.1595 
 303   0.0000       0.634254        17.2589 
 304   0.0000       0.636041        17.3076 
 305   0.0000       0.638240        17.3674 
 306   0.0000       0.639307        17.3964 
 307   0.0000       0.641352        17.4521 
 308   0.0000       0.642835        17.4924 
 309   0.0000       0.644266        17.5314 
 310   0.0000       0.646136        17.5822 
 311   0.0000       0.650114        17.6905 
 312   0.0000       0.651276        17.7221 
 313   0.0000       0.651383        17.7250 
 314   0.0000       0.656934        17.8761 
 315   0.0000       0.660202        17.9650 
 316   0.0000       0.662313        18.0225 
 317   0.0000       0.664766        18.0892 
 318   0.0000       0.666331        18.1318 
 319   0.0000       0.670534        18.2462 
 320   0.0000       0.671955        18.2848 
 321   0.0000       0.675741        18.3878 
 322   0.0000       0.679280        18.4841 
 323   0.0000       0.682905        18.5828 
 324   0.0000       0.686430        18.6787 
 325   0.0000       0.689306        18.7570 
 326   0.0000       0.693587        18.8735 
 327   0.0000       0.694383        18.8951 
 328   0.0000       0.698485        19.0068 
 329   0.0000       0.699668        19.0389 
 330   0.0000       0.701488        19.0885 
 331   0.0000       0.708556        19.2808 
 332   0.0000       0.710225        19.3262 
 333   0.0000       0.711847        19.3703 
 334   0.0000       0.714926        19.4541 
 335   0.0000       0.718498        19.5513 
 336   0.0000       0.723220        19.6798 
 337   0.0000       0.728781        19.8311 
 338   0.0000       0.729616        19.8539 
 339   0.0000       0.731273        19.8990 
 340   0.0000       0.733202        19.9514 
 341   0.0000       0.735115        20.0035 
 342   0.0000       0.737594        20.0709 
 343   0.0000       0.740747        20.1567 
 344   0.0000       0.743038        20.2191 
 345   0.0000       0.746662        20.3177 
 346   0.0000       0.746877        20.3235 
 347   0.0000       0.755540        20.5593 
 348   0.0000       0.756634        20.5891 
 349   0.0000       0.757331        20.6080 
 350   0.0000       0.762392        20.7457 
 351   0.0000       0.767204        20.8767 
 352   0.0000       0.769150        20.9296 
 353   0.0000       0.779236        21.2041 
 354   0.0000       0.785082        21.3632 
 355   0.0000       0.790139        21.5008 
 356   0.0000       0.794852        21.6290 
 357   0.0000       0.798502        21.7283 
 358   0.0000       0.802935        21.8490 
 359   0.0000       0.805092        21.9077 
 360   0.0000       0.811711        22.0878 
 361   0.0000       0.814719        22.1696 
 362   0.0000       0.819528        22.3005 
 363   0.0000       0.824893        22.4465 
 364   0.0000       0.826827        22.4991 
 365   0.0000       0.831970        22.6391 
 366   0.0000       0.835551        22.7365 
 367   0.0000       0.838770        22.8241 
 368   0.0000       0.843425        22.9508 
 369   0.0000       0.844826        22.9889 
 370   0.0000       0.848925        23.1004 
 371   0.0000       0.852964        23.2103 
 372   0.0000       0.860659        23.4197 
 373   0.0000       0.862630        23.4734 
 374   0.0000       0.869915        23.6716 
 375   0.0000       0.871554        23.7162 
 376   0.0000       0.874958        23.8088 
 377   0.0000       0.880603        23.9624 
 378   0.0000       0.885520        24.0962 
 379   0.0000       0.889366        24.2009 
 380   0.0000       0.899720        24.4826 
 381   0.0000       0.902448        24.5569 
 382   0.0000       0.907766        24.7016 
 383   0.0000       0.913644        24.8615 
 384   0.0000       0.915151        24.9025 
 385   0.0000       0.921752        25.0822 
 386   0.0000       0.927668        25.2431 
 387   0.0000       0.933089        25.3907 
 388   0.0000       0.938378        25.5346 
 389   0.0000       0.943392        25.6710 
 390   0.0000       0.954250        25.9665 
 391   0.0000       0.959184        26.1007 
 392   0.0000       0.967122        26.3167 
 393   0.0000       0.983746        26.7691 
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 845   0.0000       3.096679        84.2649 
 846   0.0000       3.098452        84.3132 
 847   0.0000       3.104041        84.4652 
 848   0.0000       3.108464        84.5856 
 849   0.0000       3.110021        84.6280 
 850   0.0000       3.111910        84.6794 
 851   0.0000       3.114712        84.7556 
 852   0.0000       3.120741        84.9197 
 853   0.0000       3.126114        85.0659 
 854   0.0000       3.130313        85.1801 
 855   0.0000       3.131262        85.2060 
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 864   0.0000       3.180509        86.5460 
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 866   0.0000       3.193505        86.8997 
 867   0.0000       3.196985        86.9944 
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 869   0.0000       3.208144        87.2980 
 870   0.0000       3.220162        87.6250 
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 874   0.0000       3.236425        88.0676 
 875   0.0000       3.243557        88.2617 
 876   0.0000       3.246290        88.3360 
 877   0.0000       3.252909        88.5162 
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 940   0.0000       3.493338        95.0585 
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 942   0.0000       3.502625        95.3113 
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 945   0.0000       3.529621        96.0459 
 946   0.0000       3.531647        96.1010 
 947   0.0000       3.532452        96.1229 
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 949   0.0000       3.540492        96.3417 
 950   0.0000       3.544767        96.4580 
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 963   0.0000       3.605503        98.1107 
 964   0.0000       3.606591        98.1403 
 965   0.0000       3.607988        98.1784 
 966   0.0000       3.614212        98.3477 
 967   0.0000       3.615764        98.3899 
 968   0.0000       3.616164        98.4008 
 969   0.0000       3.619260        98.4851 
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 976   0.0000       3.637841        98.9907 
 977   0.0000       3.640989        99.0763 
 978   0.0000       3.643119        99.1343 
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 980   0.0000       3.650793        99.3431 
 981   0.0000       3.653830        99.4258 
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 983   0.0000       3.659675        99.5848 
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 985   0.0000       3.667405        99.7952 
 986   0.0000       3.667794        99.8057 
 987   0.0000       3.673055        99.9489 
 988   0.0000       3.676492       100.0424 
 989   0.0000       3.680609       100.1545 
 990   0.0000       3.681644       100.1826 
 991   0.0000       3.683711       100.2389 
 992   0.0000       3.684121       100.2500 
 993   0.0000       3.690147       100.4140 
 994   0.0000       3.691665       100.4553 
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 996   0.0000       3.704014       100.7913 
 997   0.0000       3.706055       100.8469 
 998   0.0000       3.709080       100.9292 
 999   0.0000       3.714370       101.0731 
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 1003   0.0000       3.736022       101.6623 
 1004   0.0000       3.738905       101.7408 
 1005   0.0000       3.748034       101.9892 
 1006   0.0000       3.752863       102.1206 
 1007   0.0000       3.758264       102.2676 
 1008   0.0000       3.762919       102.3942 
 1009   0.0000       3.767254       102.5122 
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 1020   0.0000       3.816394       103.8494 
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 1022   0.0000       3.824361       104.0662 
 1023   0.0000       3.831613       104.2635 
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 1025   0.0000       3.839652       104.4822 
 1026   0.0000       3.843544       104.5881 
 1027   0.0000       3.844103       104.6034 
 1028   0.0000       3.846499       104.6686 
 1029   0.0000       3.847828       104.7047 
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 1032   0.0000       3.861798       105.0849 
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 1035   0.0000       3.876350       105.4808 
 1036   0.0000       3.881498       105.6209 
 1037   0.0000       3.887931       105.7960 
 1038   0.0000       3.888612       105.8145 
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 1040   0.0000       3.892932       105.9321 
 1041   0.0000       3.895388       105.9989 
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 1043   0.0000       3.903469       106.2188 
 1044   0.0000       3.915400       106.5435 
 1045   0.0000       3.916689       106.5785 
 1046   0.0000       3.917142       106.5909 
 1047   0.0000       3.931633       106.9852 
 1048   0.0000       3.940574       107.2285 
 1049   0.0000       3.950364       107.4949 
 1050   0.0000       3.960379       107.7674 
 1051   0.0000       3.964871       107.8896 
 1052   0.0000       3.993428       108.6667 
 1053   0.0000       3.999586       108.8343 
 1054   0.0000       4.009319       109.0991 
 1055   0.0000       4.011978       109.1715 
 1056   0.0000       4.013605       109.2158 
 1057   0.0000       4.017179       109.3130 
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 1059   0.0000       4.021630       109.4341 
 1060   0.0000       4.031982       109.7158 
 1061   0.0000       4.038653       109.8973 
 1062   0.0000       4.043037       110.0166 
 1063   0.0000       4.045372       110.0802 
 1064   0.0000       4.051717       110.2528 
 1065   0.0000       4.054784       110.3363 
 1066   0.0000       4.069088       110.7255 
 1067   0.0000       4.073080       110.8341 
 1068   0.0000       4.077266       110.9480 
 1069   0.0000       4.087607       111.2294 
 1070   0.0000       4.093838       111.3990 
 1071   0.0000       4.109671       111.8298 
 1072   0.0000       4.111340       111.8752 
 1073   0.0000       4.121454       112.1505 
 1074   0.0000       4.124485       112.2329 
 1075   0.0000       4.151827       112.9770 
 1076   0.0000       4.153224       113.0150 
 1077   0.0000       4.160044       113.2006 
 1078   0.0000       4.162585       113.2697 
 1079   0.0000       4.167732       113.4098 
 1080   0.0000       4.168715       113.4365 
 1081   0.0000       4.174338       113.5895 
 1082   0.0000       4.176253       113.6416 
 1083   0.0000       4.181056       113.7723 
 1084   0.0000       4.187565       113.9494 
 1085   0.0000       4.189655       114.0063 
 1086   0.0000       4.191658       114.0608 
 1087   0.0000       4.196369       114.1890 
 1088   0.0000       4.199762       114.2813 
 1089   0.0000       4.202777       114.3634 
 1090   0.0000       4.205432       114.4356 
 1091   0.0000       4.206483       114.4642 
 1092   0.0000       4.211332       114.5962 
 1093   0.0000       4.215344       114.7053 
 1094   0.0000       4.226300       115.0035 
 1095   0.0000       4.229449       115.0891 
 1096   0.0000       4.232450       115.1708 
 1097   0.0000       4.238731       115.3417 
 1098   0.0000       4.243440       115.4699 
 1099   0.0000       4.252279       115.7104 
 1100   0.0000       4.252446       115.7149 
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 1102   0.0000       4.261623       115.9647 
 1103   0.0000       4.263281       116.0098 
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 1105   0.0000       4.270286       116.2004 
 1106   0.0000       4.271357       116.2295 
 1107   0.0000       4.278243       116.4169 
 1108   0.0000       4.280270       116.4721 
 1109   0.0000       4.282491       116.5325 
 1110   0.0000       4.286718       116.6475 
 1111   0.0000       4.291693       116.7829 
 1112   0.0000       4.293866       116.8420 
 1113   0.0000       4.305311       117.1535 
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 1115   0.0000       4.314026       117.3906 
 1116   0.0000       4.316133       117.4479 
 1117   0.0000       4.319785       117.5473 
 1118   0.0000       4.322816       117.6298 
 1119   0.0000       4.338990       118.0699 
 1120   0.0000       4.343932       118.2044 
 1121   0.0000       4.347852       118.3111 
 1122   0.0000       4.349210       118.3480 
 1123   0.0000       4.358477       118.6002 
 1124   0.0000       4.361069       118.6707 
 1125   0.0000       4.362890       118.7203 
 1126   0.0000       4.373100       118.9981 
 1127   0.0000       4.378109       119.1344 
 1128   0.0000       4.383435       119.2793 
 1129   0.0000       4.389759       119.4514 
 1130   0.0000       4.394314       119.5754 
 1131   0.0000       4.401925       119.7825 
 1132   0.0000       4.405017       119.8666 
 1133   0.0000       4.411335       120.0385 
 1134   0.0000       4.417381       120.2031 
 1135   0.0000       4.433281       120.6357 
 1136   0.0000       4.435521       120.6967 
 1137   0.0000       4.436913       120.7346 
 1138   0.0000       4.446971       121.0082 
 1139   0.0000       4.450166       121.0952 
 1140   0.0000       4.467091       121.5557 
 1141   0.0000       4.470983       121.6616 
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 1143   0.0000       4.485019       122.0436 
 1144   0.0000       4.493029       122.2615 
 1145   0.0000       4.498594       122.4130 
 1146   0.0000       4.510714       122.7428 
 1147   0.0000       4.517625       122.9308 
 1148   0.0000       4.519738       122.9883 
 1149   0.0000       4.523486       123.0903 
 1150   0.0000       4.527480       123.1990 
 1151   0.0000       4.535449       123.4158 
 1152   0.0000       4.539926       123.5377 
 1153   0.0000       4.550362       123.8216 
 1154   0.0000       4.562009       124.1386 
 1155   0.0000       4.571475       124.3962 
 1156   0.0000       4.574882       124.4889 
 1157   0.0000       4.577108       124.5494 
 1158   0.0000       4.584192       124.7422 
 1159   0.0000       4.586918       124.8164 
 1160   0.0000       4.591426       124.9390 
 1161   0.0000       4.593731       125.0018 
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 1163   0.0000       4.605296       125.3165 
 1164   0.0000       4.606028       125.3364 
 1165   0.0000       4.614582       125.5692 
 1166   0.0000       4.616846       125.6308 
 1167   0.0000       4.620709       125.7359 
 1168   0.0000       4.641494       126.3015 
 1169   0.0000       4.645850       126.4200 
 1170   0.0000       4.654966       126.6681 
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 1174   0.0000       4.681491       127.3898 
 1175   0.0000       4.688627       127.5840 
 1176   0.0000       4.702936       127.9734 
 1177   0.0000       4.705124       128.0329 
 1178   0.0000       4.706519       128.0709 
 1179   0.0000       4.712736       128.2401 
 1180   0.0000       4.729226       128.6888 
 1181   0.0000       4.735074       128.8479 
 1182   0.0000       4.739000       128.9547 
 1183   0.0000       4.745087       129.1204 
 1184   0.0000       4.749803       129.2487 
 1185   0.0000       4.766440       129.7014 
 1186   0.0000       4.767249       129.7234 
 1187   0.0000       4.771564       129.8409 
 1188   0.0000       4.784982       130.2060 
 1189   0.0000       4.790528       130.3569 
 1190   0.0000       4.802623       130.6860 
 1191   0.0000       4.809843       130.8825 
 1192   0.0000       4.815951       131.0487 
 1193   0.0000       4.819006       131.1318 
 1194   0.0000       4.825519       131.3091 
 1195   0.0000       4.832929       131.5107 
 1196   0.0000       4.838695       131.6676 
 1197   0.0000       4.839573       131.6915 
 1198   0.0000       4.851270       132.0098 
 1199   0.0000       4.858474       132.2058 
 1200   0.0000       4.872384       132.5843 
 1201   0.0000       4.881869       132.8424 
 1202   0.0000       4.894699       133.1915 
 1203   0.0000       4.904778       133.4658 
 1204   0.0000       4.906122       133.5024 
 1205   0.0000       4.908570       133.5690 
 1206   0.0000       4.927044       134.0717 
 1207   0.0000       4.994346       135.9031 
 1208   0.0000       5.014631       136.4550 
 1209   0.0000       5.024586       136.7259 
 1210   0.0000       5.026466       136.7771 
 1211   0.0000       5.038161       137.0953 
 1212   0.0000       5.043061       137.2287 
 1213   0.0000       5.066775       137.8739 
 1214   0.0000       5.071764       138.0097 
 1215   0.0000       5.077700       138.1712 
 1216   0.0000       5.103284       138.8674 
 1217   0.0000       5.106782       138.9626 
 1218   0.0000       5.108139       138.9995 
 1219   0.0000       5.116330       139.2224 
 1220   0.0000       5.124476       139.4441 
 1221   0.0000       5.141976       139.9203 
 1222   0.0000       5.174005       140.7918 
 1223   0.0000       5.183413       141.0478 
 1224   0.0000       5.207883       141.7137 
 1225   0.0000       5.224156       142.1565 
 1226   0.0000       5.229869       142.3120 
 1227   0.0000       5.231073       142.3447 
 1228   0.0000       5.234299       142.4325 
 1229   0.0000       5.237115       142.5092 
 1230   0.0000       5.241091       142.6173 
 1231   0.0000       5.248917       142.8303 
 1232   0.0000       5.252394       142.9249 
 1233   0.0000       5.257777       143.0714 
 1234   0.0000       5.260807       143.1538 
 1235   0.0000       5.262312       143.1948 
 1236   0.0000       5.269972       143.4032 
 1237   0.0000       5.279715       143.6684 
 1238   0.0000       5.286408       143.8505 
 1239   0.0000       5.288919       143.9188 
 1240   0.0000       5.295454       144.0966 
 1241   0.0000       5.303656       144.3198 
 1242   0.0000       5.322218       144.8249 
 1243   0.0000       5.340445       145.3209 
 1244   0.0000       5.349288       145.5615 
 1245   0.0000       5.354345       145.6991 
 1246   0.0000       5.356843       145.7671 
 1247   0.0000       5.358866       145.8222 
 1248   0.0000       5.366478       146.0293 
 1249   0.0000       5.380597       146.4135 
 1250   0.0000       5.398349       146.8965 
 1251   0.0000       5.415501       147.3633 
 1252   0.0000       5.415719       147.3692 
 1253   0.0000       5.428655       147.7212 
 1254   0.0000       5.435202       147.8994 
 1255   0.0000       5.436413       147.9323 
 1256   0.0000       5.441098       148.0598 
 1257   0.0000       5.443014       148.1119 
 1258   0.0000       5.453929       148.4090 
 1259   0.0000       5.461715       148.6208 
 1260   0.0000      23.262599       633.0075 
 1261   0.0000      23.288951       633.7246 
 1262   0.0000      23.292996       633.8347 
 1263   0.0000      23.304297       634.1422 
 1264   0.0000      23.319960       634.5684 
 1265   0.0000      23.421592       637.3339 
 1266   0.0000      23.494576       639.3199 
 1267   0.0000      23.539006       640.5289 
 1268   0.0000      23.571197       641.4049 
 1269   0.0000      23.580630       641.6616 
 1270   0.0000      23.583471       641.7389 
 1271   0.0000      23.584839       641.7761 
 1272   0.0000      23.591412       641.9550 
 1273   0.0000      23.600436       642.2005 
 1274   0.0000      23.620053       642.7343 
 1275   0.0000      23.631518       643.0463 
 1276   0.0000      23.637437       643.2074 
 1277   0.0000      23.644014       643.3863 
 1278   0.0000      23.649734       643.5420 
 1279   0.0000      23.656974       643.7390 
 1280   0.0000      23.670312       644.1019 
 1281   0.0000      23.686734       644.5488 
 1282   0.0000      23.692451       644.7044 
 1283   0.0000      23.705535       645.0604 
 1284   0.0000      23.717870       645.3961 
 1285   0.0000      23.721896       645.5056 
 1286   0.0000      23.745452       646.1466 
 1287   0.0000      23.753797       646.3737 
 1288   0.0000      23.765967       646.7049 
 1289   0.0000      23.857427       649.1936 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.169574
   1 C :   -0.142635
   2 C :   -0.142133
   3 C :   -0.192782
   4 C :   -0.156143
   5 H :    0.090311
   6 H :    0.079827
   7 H :    0.082011
   8 H :    0.076493
   9 H :    0.083174
  10 H :    0.074106
  11 H :    0.089852
  12 H :    0.076951
  13 H :    0.083357
  14 H :    0.066087
  15 C :   -0.138175
  16 C :   -0.169577
  17 C :   -0.156922
  18 C :   -0.199412
  19 C :   -0.181775
  20 H :    0.087119
  21 H :    0.077293
  22 H :    0.079646
  23 H :    0.099489
  24 H :    0.082618
  25 H :    0.083763
  26 H :    0.084253
  27 H :    0.080748
  28 H :    0.085839
  29 H :    0.093009
  30 C :   -0.155977
  31 C :   -0.178401
  32 C :   -0.143824
  33 C :   -0.192992
  34 C :   -0.112676
  35 H :    0.083272
  36 H :    0.081825
  37 H :    0.086750
  38 H :    0.077741
  39 H :    0.081127
  40 H :    0.085159
  41 H :    0.079994
  42 H :    0.083797
  43 H :    0.056517
  44 H :    0.068694
  45 C :   -0.112899
  46 C :   -0.156722
  47 C :   -0.154465
  48 C :   -0.193826
  49 C :   -0.192780
  50 H :    0.047208
  51 H :    0.094637
  52 H :    0.083023
  53 H :    0.045471
  54 H :    0.089707
  55 H :    0.089228
  56 H :    0.088864
  57 H :    0.083780
  58 H :    0.084302
  59 H :    0.096639
  60 C :   -0.188024
  61 C :   -0.147189
  62 C :   -0.130782
  63 C :   -0.169559
  64 C :   -0.162924
  65 H :    0.067362
  66 H :    0.089750
  67 H :    0.064883
  68 H :    0.087732
  69 H :    0.089801
  70 H :    0.076629
  71 H :    0.090796
  72 H :    0.061050
  73 H :    0.093107
  74 H :    0.077423
  75 C :   -0.148650
  76 C :   -0.165482
  77 C :   -0.162425
  78 C :   -0.171380
  79 C :   -0.142710
  80 H :    0.070856
  81 H :    0.089628
  82 H :    0.069265
  83 H :    0.088204
  84 H :    0.083597
  85 H :    0.081095
  86 H :    0.081872
  87 H :    0.065297
  88 H :    0.072750
  89 H :    0.088033
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242134
   1 C :   -0.232313
   2 C :   -0.260038
   3 C :   -0.235823
   4 C :   -0.230546
   5 H :    0.125053
   6 H :    0.115361
   7 H :    0.119571
   8 H :    0.121889
   9 H :    0.119935
  10 H :    0.125123
  11 H :    0.118027
  12 H :    0.122758
  13 H :    0.113274
  14 H :    0.125200
  15 C :   -0.227895
  16 C :   -0.232608
  17 C :   -0.243254
  18 C :   -0.281213
  19 C :   -0.239839
  20 H :    0.114777
  21 H :    0.127220
  22 H :    0.130943
  23 H :    0.113181
  24 H :    0.123561
  25 H :    0.115951
  26 H :    0.124793
  27 H :    0.119770
  28 H :    0.114196
  29 H :    0.120675
  30 C :   -0.226158
  31 C :   -0.226083
  32 C :   -0.241637
  33 C :   -0.256260
  34 C :   -0.250055
  35 H :    0.125409
  36 H :    0.108914
  37 H :    0.105073
  38 H :    0.125032
  39 H :    0.122692
  40 H :    0.126947
  41 H :    0.123941
  42 H :    0.123110
  43 H :    0.124127
  44 H :    0.114491
  45 C :   -0.240552
  46 C :   -0.245795
  47 C :   -0.235996
  48 C :   -0.235166
  49 C :   -0.232862
  50 H :    0.119533
  51 H :    0.115155
  52 H :    0.127345
  53 H :    0.130641
  54 H :    0.115692
  55 H :    0.127469
  56 H :    0.114474
  57 H :    0.118988
  58 H :    0.123344
  59 H :    0.111048
  60 C :   -0.252773
  61 C :   -0.260728
  62 C :   -0.236460
  63 C :   -0.251075
  64 C :   -0.230676
  65 H :    0.122651
  66 H :    0.116396
  67 H :    0.132093
  68 H :    0.120789
  69 H :    0.127737
  70 H :    0.125573
  71 H :    0.116955
  72 H :    0.126636
  73 H :    0.118539
  74 H :    0.124838
  75 C :   -0.225795
  76 C :   -0.254251
  77 C :   -0.230723
  78 C :   -0.242545
  79 C :   -0.235656
  80 H :    0.114497
  81 H :    0.124079
  82 H :    0.122144
  83 H :    0.111425
  84 H :    0.126556
  85 H :    0.117291
  86 H :    0.116983
  87 H :    0.124301
  88 H :    0.121480
  89 H :    0.111267

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770434  s :     2.770434
      pz      :     1.013227  p :     3.032725
      px      :     1.019026
      py      :     1.000472
      dz2     :     0.107323  d :     0.398351
      dxz     :     0.054197
      dyz     :     0.049662
      dx2y2   :     0.076183
      dxy     :     0.110986
      f0      :     0.005120  f :     0.040624
      f+1     :     0.004343
      f-1     :     0.002816
      f+2     :     0.007318
      f-2     :     0.007284
      f+3     :     0.006259
      f-3     :     0.007484
  1 C s       :     2.782073  s :     2.782073
      pz      :     1.013287  p :     3.017504
      px      :     1.008487
      py      :     0.995730
      dz2     :     0.041809  d :     0.393247
      dxz     :     0.099363
      dyz     :     0.074725
      dx2y2   :     0.089714
      dxy     :     0.087636
      f0      :     0.002972  f :     0.039490
      f+1     :     0.004526
      f-1     :     0.006288
      f+2     :     0.004687
      f-2     :     0.004475
      f+3     :     0.009518
      f-3     :     0.007024
  2 C s       :     2.767851  s :     2.767851
      pz      :     1.011774  p :     3.028219
      px      :     1.014128
      py      :     1.002317
      dz2     :     0.048041  d :     0.420759
      dxz     :     0.082773
      dyz     :     0.103359
      dx2y2   :     0.092891
      dxy     :     0.093695
      f0      :     0.003091  f :     0.043210
      f+1     :     0.007658
      f-1     :     0.004900
      f+2     :     0.004698
      f-2     :     0.005339
      f+3     :     0.009503
      f-3     :     0.008021
  3 C s       :     2.791472  s :     2.791472
      pz      :     1.015453  p :     3.017864
      px      :     1.005470
      py      :     0.996942
      dz2     :     0.103969  d :     0.388136
      dxz     :     0.032551
      dyz     :     0.066929
      dx2y2   :     0.110047
      dxy     :     0.074640
      f0      :     0.004696  f :     0.038350
      f+1     :     0.001888
      f-1     :     0.004460
      f+2     :     0.007399
      f-2     :     0.007125
      f+3     :     0.006761
      f-3     :     0.006022
  4 C s       :     2.781533  s :     2.781533
      pz      :     1.030475  p :     3.033698
      px      :     1.015704
      py      :     0.987519
      dz2     :     0.043950  d :     0.377685
      dxz     :     0.074572
      dyz     :     0.092001
      dx2y2   :     0.086022
      dxy     :     0.081140
      f0      :     0.004252  f :     0.037630
      f+1     :     0.005410
      f-1     :     0.004527
      f+2     :     0.004813
      f-2     :     0.004272
      f+3     :     0.005754
      f-3     :     0.008603
  5 H s       :     0.819968  s :     0.819968
      pz      :     0.032520  p :     0.054979
      px      :     0.010902
      py      :     0.011558
  6 H s       :     0.819553  s :     0.819553
      pz      :     0.016638  p :     0.065086
      px      :     0.025210
      py      :     0.023238
  7 H s       :     0.822616  s :     0.822616
      pz      :     0.024057  p :     0.057813
      px      :     0.022100
      py      :     0.011656
  8 H s       :     0.821070  s :     0.821070
      pz      :     0.026146  p :     0.057042
      px      :     0.013894
      py      :     0.017001
  9 H s       :     0.820784  s :     0.820784
      pz      :     0.021994  p :     0.059281
      px      :     0.013626
      py      :     0.023661
 10 H s       :     0.818406  s :     0.818406
      pz      :     0.025594  p :     0.056471
      px      :     0.015944
      py      :     0.014934
 11 H s       :     0.825593  s :     0.825593
      pz      :     0.033698  p :     0.056380
      px      :     0.011677
      py      :     0.011006
 12 H s       :     0.824241  s :     0.824241
      pz      :     0.012693  p :     0.053001
      px      :     0.028925
      py      :     0.011384
 13 H s       :     0.823594  s :     0.823594
      pz      :     0.024293  p :     0.063132
      px      :     0.014027
      py      :     0.024811
 14 H s       :     0.816868  s :     0.816868
      pz      :     0.018109  p :     0.057932
      px      :     0.025297
      py      :     0.014525
 15 C s       :     2.778916  s :     2.778916
      pz      :     1.010148  p :     3.024753
      px      :     1.007937
      py      :     1.006668
      dz2     :     0.074308  d :     0.384897
      dxz     :     0.066570
      dyz     :     0.102197
      dx2y2   :     0.053140
      dxy     :     0.088682
      f0      :     0.007451  f :     0.039329
      f+1     :     0.005607
      f-1     :     0.005697
      f+2     :     0.005123
      f-2     :     0.005567
      f+3     :     0.004737
      f-3     :     0.005148
 16 C s       :     2.781882  s :     2.781882
      pz      :     1.003208  p :     3.028650
      px      :     1.009323
      py      :     1.016119
      dz2     :     0.108000  d :     0.382702
      dxz     :     0.067424
      dyz     :     0.081407
      dx2y2   :     0.092926
      dxy     :     0.032944
      f0      :     0.006175  f :     0.039373
      f+1     :     0.006604
      f-1     :     0.007780
      f+2     :     0.004929
      f-2     :     0.007822
      f+3     :     0.003952
      f-3     :     0.002112
 17 C s       :     2.769520  s :     2.769520
      pz      :     0.986190  p :     3.027798
      px      :     1.020710
      py      :     1.020898
      dz2     :     0.063267  d :     0.404485
      dxz     :     0.099168
      dyz     :     0.101517
      dx2y2   :     0.064350
      dxy     :     0.076183
      f0      :     0.006353  f :     0.041452
      f+1     :     0.006109
      f-1     :     0.006972
      f+2     :     0.004663
      f-2     :     0.006130
      f+3     :     0.003817
      f-3     :     0.007408
 18 C s       :     2.745589  s :     2.745589
      pz      :     1.018011  p :     3.037556
      px      :     1.016156
      py      :     1.003388
      dz2     :     0.104202  d :     0.449920
      dxz     :     0.099410
      dyz     :     0.096750
      dx2y2   :     0.106174
      dxy     :     0.043384
      f0      :     0.006900  f :     0.048149
      f+1     :     0.009098
      f-1     :     0.011366
      f+2     :     0.006989
      f-2     :     0.004622
      f+3     :     0.005045
      f-3     :     0.004128
 19 C s       :     2.758451  s :     2.758451
      pz      :     1.020676  p :     3.032221
      px      :     1.003234
      py      :     1.008311
      dz2     :     0.091210  d :     0.406030
      dxz     :     0.087126
      dyz     :     0.094330
      dx2y2   :     0.080199
      dxy     :     0.053166
      f0      :     0.007585  f :     0.043137
      f+1     :     0.010042
      f-1     :     0.008108
      f+2     :     0.004811
      f-2     :     0.004049
      f+3     :     0.003669
      f-3     :     0.004873
 20 H s       :     0.822910  s :     0.822910
      pz      :     0.025185  p :     0.062314
      px      :     0.014941
      py      :     0.022188
 21 H s       :     0.818543  s :     0.818543
      pz      :     0.012086  p :     0.054236
      px      :     0.023420
      py      :     0.018731
 22 H s       :     0.814753  s :     0.814753
      pz      :     0.011889  p :     0.054304
      px      :     0.031209
      py      :     0.011206
 23 H s       :     0.824547  s :     0.824547
      pz      :     0.012923  p :     0.062272
      px      :     0.015047
      py      :     0.034303
 24 H s       :     0.820303  s :     0.820303
      pz      :     0.016664  p :     0.056137
      px      :     0.023495
      py      :     0.015978
 25 H s       :     0.823878  s :     0.823878
      pz      :     0.024673  p :     0.060172
      px      :     0.017420
      py      :     0.018078
 26 H s       :     0.820676  s :     0.820676
      pz      :     0.012533  p :     0.054531
      px      :     0.012955
      py      :     0.029043
 27 H s       :     0.816808  s :     0.816808
      pz      :     0.016759  p :     0.063422
      px      :     0.031556
      py      :     0.015107
 28 H s       :     0.821597  s :     0.821597
      pz      :     0.017324  p :     0.064207
      px      :     0.014765
      py      :     0.032118
 29 H s       :     0.818794  s :     0.818794
      pz      :     0.014540  p :     0.060532
      px      :     0.030058
      py      :     0.015933
 30 C s       :     2.772268  s :     2.772268
      pz      :     1.005927  p :     3.028336
      px      :     1.014053
      py      :     1.008356
      dz2     :     0.076088  d :     0.385911
      dxz     :     0.067858
      dyz     :     0.101497
      dx2y2   :     0.069250
      dxy     :     0.071219
      f0      :     0.007522  f :     0.039643
      f+1     :     0.006704
      f-1     :     0.004761
      f+2     :     0.004793
      f-2     :     0.005944
      f+3     :     0.003576
      f-3     :     0.006341
 31 C s       :     2.787066  s :     2.787066
      pz      :     0.998928  p :     3.025067
      px      :     1.004837
      py      :     1.021302
      dz2     :     0.081866  d :     0.376105
      dxz     :     0.099822
      dyz     :     0.045417
      dx2y2   :     0.071228
      dxy     :     0.077772
      f0      :     0.005420  f :     0.037846
      f+1     :     0.005113
      f-1     :     0.006606
      f+2     :     0.004684
      f-2     :     0.005839
      f+3     :     0.006566
      f-3     :     0.003618
 32 C s       :     2.778976  s :     2.778976
      pz      :     1.005904  p :     3.021262
      px      :     1.003970
      py      :     1.011388
      dz2     :     0.086915  d :     0.400767
      dxz     :     0.079919
      dyz     :     0.093047
      dx2y2   :     0.076170
      dxy     :     0.064716
      f0      :     0.008102  f :     0.040632
      f+1     :     0.006895
      f-1     :     0.004299
      f+2     :     0.007103
      f-2     :     0.005412
      f+3     :     0.002907
      f-3     :     0.005912
 33 C s       :     2.766256  s :     2.766256
      pz      :     0.999046  p :     3.027529
      px      :     1.014933
      py      :     1.013550
      dz2     :     0.079301  d :     0.418412
      dxz     :     0.096162
      dyz     :     0.081306
      dx2y2   :     0.065142
      dxy     :     0.096501
      f0      :     0.004308  f :     0.044063
      f+1     :     0.009087
      f-1     :     0.005998
      f+2     :     0.006666
      f-2     :     0.005937
      f+3     :     0.007990
      f-3     :     0.004077
 34 C s       :     2.760660  s :     2.760660
      pz      :     1.009746  p :     3.031065
      px      :     1.005912
      py      :     1.015408
      dz2     :     0.098607  d :     0.414459
      dxz     :     0.109783
      dyz     :     0.067650
      dx2y2   :     0.099707
      dxy     :     0.038712
      f0      :     0.007391  f :     0.043871
      f+1     :     0.007136
      f-1     :     0.007363
      f+2     :     0.005334
      f-2     :     0.008251
      f+3     :     0.002864
      f-3     :     0.005532
 35 H s       :     0.818947  s :     0.818947
      pz      :     0.020885  p :     0.055645
      px      :     0.013456
      py      :     0.021304
 36 H s       :     0.822217  s :     0.822217
      pz      :     0.016876  p :     0.068869
      px      :     0.033327
      py      :     0.018665
 37 H s       :     0.827375  s :     0.827375
      pz      :     0.014972  p :     0.067552
      px      :     0.019219
      py      :     0.033361
 38 H s       :     0.824540  s :     0.824540
      pz      :     0.021830  p :     0.050428
      px      :     0.018769
      py      :     0.009829
 39 H s       :     0.820076  s :     0.820076
      pz      :     0.016495  p :     0.057232
      px      :     0.012246
      py      :     0.028491
 40 H s       :     0.817859  s :     0.817859
      pz      :     0.013204  p :     0.055194
      px      :     0.027702
      py      :     0.014287
 41 H s       :     0.821124  s :     0.821124
      pz      :     0.025112  p :     0.054935
      px      :     0.015186
      py      :     0.014638
 42 H s       :     0.818708  s :     0.818708
      pz      :     0.014218  p :     0.058182
      px      :     0.019400
      py      :     0.024563
 43 H s       :     0.818573  s :     0.818573
      pz      :     0.017708  p :     0.057300
      px      :     0.026242
      py      :     0.013351
 44 H s       :     0.820760  s :     0.820760
      pz      :     0.014492  p :     0.064750
      px      :     0.015062
      py      :     0.035196
 45 C s       :     2.767512  s :     2.767512
      pz      :     1.027207  p :     3.039380
      px      :     1.001990
      py      :     1.010183
      dz2     :     0.042842  d :     0.393611
      dxz     :     0.078070
      dyz     :     0.098566
      dx2y2   :     0.097618
      dxy     :     0.076515
      f0      :     0.003102  f :     0.040049
      f+1     :     0.004750
      f-1     :     0.006557
      f+2     :     0.006497
      f-2     :     0.003795
      f+3     :     0.008225
      f-3     :     0.007122
 46 C s       :     2.791544  s :     2.791544
      pz      :     1.011619  p :     3.023681
      px      :     0.998557
      py      :     1.013506
      dz2     :     0.073700  d :     0.392412
      dxz     :     0.063494
      dyz     :     0.058480
      dx2y2   :     0.089541
      dxy     :     0.107197
      f0      :     0.005425  f :     0.038157
      f+1     :     0.002367
      f-1     :     0.002830
      f+2     :     0.006366
      f-2     :     0.006230
      f+3     :     0.008359
      f-3     :     0.006581
 47 C s       :     2.798182  s :     2.798182
      pz      :     1.023757  p :     3.028688
      px      :     1.007209
      py      :     0.997722
      dz2     :     0.059045  d :     0.373098
      dxz     :     0.089414
      dyz     :     0.065677
      dx2y2   :     0.092531
      dxy     :     0.066431
      f0      :     0.003783  f :     0.036027
      f+1     :     0.007002
      f-1     :     0.003351
      f+2     :     0.005343
      f-2     :     0.004106
      f+3     :     0.006029
      f-3     :     0.006412
 48 C s       :     2.809383  s :     2.809383
      pz      :     1.014414  p :     3.022447
      px      :     1.010144
      py      :     0.997889
      dz2     :     0.094731  d :     0.368730
      dxz     :     0.029705
      dyz     :     0.077601
      dx2y2   :     0.100014
      dxy     :     0.066678
      f0      :     0.003907  f :     0.034605
      f+1     :     0.002716
      f-1     :     0.005299
      f+2     :     0.005473
      f-2     :     0.005804
      f+3     :     0.006222
      f-3     :     0.005183
 49 C s       :     2.789646  s :     2.789646
      pz      :     1.035755  p :     3.034376
      px      :     1.003963
      py      :     0.994657
      dz2     :     0.046368  d :     0.373292
      dxz     :     0.068405
      dyz     :     0.084626
      dx2y2   :     0.078462
      dxy     :     0.095431
      f0      :     0.002896  f :     0.035549
      f+1     :     0.005057
      f-1     :     0.004488
      f+2     :     0.003704
      f-2     :     0.005515
      f+3     :     0.005727
      f-3     :     0.008164
 50 H s       :     0.819035  s :     0.819035
      pz      :     0.022420  p :     0.061432
      px      :     0.025046
      py      :     0.013966
 51 H s       :     0.820557  s :     0.820557
      pz      :     0.027840  p :     0.064289
      px      :     0.014613
      py      :     0.021836
 52 H s       :     0.820919  s :     0.820919
      pz      :     0.030115  p :     0.051736
      px      :     0.011401
      py      :     0.010221
 53 H s       :     0.815191  s :     0.815191
      pz      :     0.015951  p :     0.054168
      px      :     0.023046
      py      :     0.015172
 54 H s       :     0.821614  s :     0.821614
      pz      :     0.029050  p :     0.062695
      px      :     0.019925
      py      :     0.013719
 55 H s       :     0.822685  s :     0.822685
      pz      :     0.014804  p :     0.049846
      px      :     0.009155
      py      :     0.025886
 56 H s       :     0.826596  s :     0.826596
      pz      :     0.013586  p :     0.058930
      px      :     0.033465
      py      :     0.011879
 57 H s       :     0.830663  s :     0.830663
      pz      :     0.029260  p :     0.050349
      px      :     0.009650
      py      :     0.011439
 58 H s       :     0.817988  s :     0.817988
      pz      :     0.018377  p :     0.058668
      px      :     0.023022
      py      :     0.017269
 59 H s       :     0.826347  s :     0.826347
      pz      :     0.029038  p :     0.062604
      px      :     0.012794
      py      :     0.020772
 60 C s       :     2.775161  s :     2.775161
      pz      :     1.016083  p :     3.019985
      px      :     1.013422
      py      :     0.990480
      dz2     :     0.060834  d :     0.414684
      dxz     :     0.070857
      dyz     :     0.096464
      dx2y2   :     0.082763
      dxy     :     0.103766
      f0      :     0.003082  f :     0.042943
      f+1     :     0.008954
      f-1     :     0.004138
      f+2     :     0.004391
      f-2     :     0.005843
      f+3     :     0.010269
      f-3     :     0.006266
 61 C s       :     2.763755  s :     2.763755
      pz      :     1.013242  p :     3.022999
      px      :     1.009651
      py      :     1.000106
      dz2     :     0.088149  d :     0.428413
      dxz     :     0.046655
      dyz     :     0.081617
      dx2y2   :     0.109290
      dxy     :     0.102702
      f0      :     0.005113  f :     0.045561
      f+1     :     0.004277
      f-1     :     0.005943
      f+2     :     0.007414
      f-2     :     0.005453
      f+3     :     0.009999
      f-3     :     0.007361
 62 C s       :     2.770000  s :     2.770000
      pz      :     1.010484  p :     3.023468
      px      :     1.005680
      py      :     1.007305
      dz2     :     0.050673  d :     0.401154
      dxz     :     0.085234
      dyz     :     0.076827
      dx2y2   :     0.095850
      dxy     :     0.092570
      f0      :     0.004534  f :     0.041837
      f+1     :     0.005022
      f-1     :     0.003945
      f+2     :     0.006162
      f-2     :     0.004252
      f+3     :     0.008894
      f-3     :     0.009028
 63 C s       :     2.774420  s :     2.774420
      pz      :     1.020679  p :     3.024792
      px      :     1.009524
      py      :     0.994589
      dz2     :     0.039438  d :     0.410002
      dxz     :     0.087969
      dyz     :     0.090751
      dx2y2   :     0.104559
      dxy     :     0.087284
      f0      :     0.003002  f :     0.041861
      f+1     :     0.005301
      f-1     :     0.005942
      f+2     :     0.006196
      f-2     :     0.003501
      f+3     :     0.007154
      f-3     :     0.010766
 64 C s       :     2.782548  s :     2.782548
      pz      :     1.025042  p :     3.024413
      px      :     0.999716
      py      :     0.999655
      dz2     :     0.096618  d :     0.384615
      dxz     :     0.029704
      dyz     :     0.066039
      dx2y2   :     0.104570
      dxy     :     0.087684
      f0      :     0.005432  f :     0.039100
      f+1     :     0.002200
      f-1     :     0.004808
      f+2     :     0.005351
      f-2     :     0.007016
      f+3     :     0.006648
      f-3     :     0.007644
 65 H s       :     0.822918  s :     0.822918
      pz      :     0.025537  p :     0.054430
      px      :     0.014451
      py      :     0.014443
 66 H s       :     0.825293  s :     0.825293
      pz      :     0.019546  p :     0.058311
      px      :     0.013917
      py      :     0.024848
 67 H s       :     0.809974  s :     0.809974
      pz      :     0.029818  p :     0.057933
      px      :     0.013669
      py      :     0.014446
 68 H s       :     0.820889  s :     0.820889
      pz      :     0.015795  p :     0.058322
      px      :     0.027725
      py      :     0.014802
 69 H s       :     0.815932  s :     0.815932
      pz      :     0.029032  p :     0.056331
      px      :     0.012822
      py      :     0.014478
 70 H s       :     0.813415  s :     0.813415
      pz      :     0.026207  p :     0.061012
      px      :     0.019006
      py      :     0.015799
 71 H s       :     0.820191  s :     0.820191
      pz      :     0.023746  p :     0.062854
      px      :     0.023537
      py      :     0.015571
 72 H s       :     0.822950  s :     0.822950
      pz      :     0.020423  p :     0.050415
      px      :     0.009782
      py      :     0.020209
 73 H s       :     0.824083  s :     0.824083
      pz      :     0.013377  p :     0.057378
      px      :     0.031813
      py      :     0.012188
 74 H s       :     0.814914  s :     0.814914
      pz      :     0.033534  p :     0.060248
      px      :     0.012663
      py      :     0.014050
 75 C s       :     2.768772  s :     2.768772
      pz      :     1.025988  p :     3.025663
      px      :     1.009313
      py      :     0.990362
      dz2     :     0.071641  d :     0.390089
      dxz     :     0.062396
      dyz     :     0.064314
      dx2y2   :     0.090627
      dxy     :     0.101112
      f0      :     0.006736  f :     0.041272
      f+1     :     0.003271
      f-1     :     0.002925
      f+2     :     0.005795
      f-2     :     0.005932
      f+3     :     0.008088
      f-3     :     0.008524
 76 C s       :     2.755546  s :     2.755546
      pz      :     1.033739  p :     3.039439
      px      :     1.014503
      py      :     0.991197
      dz2     :     0.043379  d :     0.416184
      dxz     :     0.081081
      dyz     :     0.103853
      dx2y2   :     0.098910
      dxy     :     0.088962
      f0      :     0.003047  f :     0.043082
      f+1     :     0.006362
      f-1     :     0.006084
      f+2     :     0.006804
      f-2     :     0.004515
      f+3     :     0.006048
      f-3     :     0.010222
 77 C s       :     2.785502  s :     2.785502
      pz      :     1.012567  p :     3.019979
      px      :     1.004676
      py      :     1.002736
      dz2     :     0.100197  d :     0.386381
      dxz     :     0.032776
      dyz     :     0.066079
      dx2y2   :     0.099309
      dxy     :     0.088020
      f0      :     0.005217  f :     0.038860
      f+1     :     0.001740
      f-1     :     0.004582
      f+2     :     0.005925
      f-2     :     0.007273
      f+3     :     0.006209
      f-3     :     0.007914
 78 C s       :     2.784829  s :     2.784829
      pz      :     1.015920  p :     3.022782
      px      :     1.010848
      py      :     0.996013
      dz2     :     0.041386  d :     0.394932
      dxz     :     0.074132
      dyz     :     0.102141
      dx2y2   :     0.080264
      dxy     :     0.097008
      f0      :     0.002518  f :     0.040001
      f+1     :     0.007773
      f-1     :     0.004449
      f+2     :     0.003499
      f-2     :     0.005699
      f+3     :     0.009363
      f-3     :     0.006701
 79 C s       :     2.764391  s :     2.764391
      pz      :     1.026423  p :     3.032887
      px      :     1.011709
      py      :     0.994755
      dz2     :     0.051654  d :     0.397021
      dxz     :     0.081583
      dyz     :     0.079951
      dx2y2   :     0.099221
      dxy     :     0.084613
      f0      :     0.003297  f :     0.041357
      f+1     :     0.004496
      f-1     :     0.005865
      f+2     :     0.007257
      f-2     :     0.004542
      f+3     :     0.009265
      f-3     :     0.006635
 80 H s       :     0.817938  s :     0.817938
      pz      :     0.035170  p :     0.067565
      px      :     0.015836
      py      :     0.016558
 81 H s       :     0.820464  s :     0.820464
      pz      :     0.017873  p :     0.055457
      px      :     0.018852
      py      :     0.018732
 82 H s       :     0.816809  s :     0.816809
      pz      :     0.023618  p :     0.061047
      px      :     0.013942
      py      :     0.023488
 83 H s       :     0.820321  s :     0.820321
      pz      :     0.027431  p :     0.068254
      px      :     0.020035
      py      :     0.020788
 84 H s       :     0.820250  s :     0.820250
      pz      :     0.031869  p :     0.053194
      px      :     0.010599
      py      :     0.010727
 85 H s       :     0.823799  s :     0.823799
      pz      :     0.014664  p :     0.058910
      px      :     0.030776
      py      :     0.013470
 86 H s       :     0.826029  s :     0.826029
      pz      :     0.024133  p :     0.056988
      px      :     0.012461
      py      :     0.020394
 87 H s       :     0.821260  s :     0.821260
      pz      :     0.022278  p :     0.054439
      px      :     0.015559
      py      :     0.016602
 88 H s       :     0.818304  s :     0.818304
      pz      :     0.021984  p :     0.060217
      px      :     0.024582
      py      :     0.013650
 89 H s       :     0.821699  s :     0.821699
      pz      :     0.031198  p :     0.067034
      px      :     0.016582
      py      :     0.019254


                      *****************************
                      * 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      6.1696     6.0000    -0.1696     3.9194     3.9194     0.0000
  1 C      6.1426     6.0000    -0.1426     3.8966     3.8966    -0.0000
  2 C      6.1421     6.0000    -0.1421     3.8932     3.8932    -0.0000
  3 C      6.1928     6.0000    -0.1928     3.9152     3.9152    -0.0000
  4 C      6.1561     6.0000    -0.1561     3.8604     3.8604    -0.0000
  5 H      0.9097     1.0000     0.0903     0.9720     0.9720     0.0000
  6 H      0.9202     1.0000     0.0798     0.9817     0.9817    -0.0000
  7 H      0.9180     1.0000     0.0820     0.9756     0.9756    -0.0000
  8 H      0.9235     1.0000     0.0765     0.9803     0.9803    -0.0000
  9 H      0.9168     1.0000     0.0832     0.9793     0.9793     0.0000
 10 H      0.9259     1.0000     0.0741     0.9752     0.9752     0.0000
 11 H      0.9101     1.0000     0.0899     0.9740     0.9740    -0.0000
 12 H      0.9230     1.0000     0.0770     0.9725     0.9725    -0.0000
 13 H      0.9166     1.0000     0.0834     0.9755     0.9755    -0.0000
 14 H      0.9339     1.0000     0.0661     0.9887     0.9887    -0.0000
 15 C      6.1382     6.0000    -0.1382     3.9002     3.9002    -0.0000
 16 C      6.1696     6.0000    -0.1696     3.9271     3.9271    -0.0000
 17 C      6.1569     6.0000    -0.1569     3.8530     3.8530     0.0000
 18 C      6.1994     6.0000    -0.1994     3.8622     3.8622    -0.0000
 19 C      6.1818     6.0000    -0.1818     3.9085     3.9085    -0.0000
 20 H      0.9129     1.0000     0.0871     0.9818     0.9818    -0.0000
 21 H      0.9227     1.0000     0.0773     0.9770     0.9770    -0.0000
 22 H      0.9204     1.0000     0.0796     0.9729     0.9729    -0.0000
 23 H      0.9005     1.0000     0.0995     0.9716     0.9716    -0.0000
 24 H      0.9174     1.0000     0.0826     0.9679     0.9679    -0.0000
 25 H      0.9162     1.0000     0.0838     0.9821     0.9821     0.0000
 26 H      0.9157     1.0000     0.0843     0.9635     0.9635    -0.0000
 27 H      0.9193     1.0000     0.0807     0.9690     0.9690    -0.0000
 28 H      0.9142     1.0000     0.0858     0.9742     0.9742    -0.0000
 29 H      0.9070     1.0000     0.0930     0.9686     0.9686    -0.0000
 30 C      6.1560     6.0000    -0.1560     3.9140     3.9140     0.0000
 31 C      6.1784     6.0000    -0.1784     3.8999     3.8999    -0.0000
 32 C      6.1438     6.0000    -0.1438     3.8981     3.8981     0.0000
 33 C      6.1930     6.0000    -0.1930     3.8851     3.8851    -0.0000
 34 C      6.1127     6.0000    -0.1127     3.8460     3.8460     0.0000
 35 H      0.9167     1.0000     0.0833     0.9743     0.9743     0.0000
 36 H      0.9182     1.0000     0.0818     0.9810     0.9810     0.0000
 37 H      0.9133     1.0000     0.0867     0.9762     0.9762    -0.0000
 38 H      0.9223     1.0000     0.0777     0.9772     0.9772     0.0000
 39 H      0.9189     1.0000     0.0811     0.9784     0.9784     0.0000
 40 H      0.9148     1.0000     0.0852     0.9746     0.9746     0.0000
 41 H      0.9200     1.0000     0.0800     0.9730     0.9730    -0.0000
 42 H      0.9162     1.0000     0.0838     0.9746     0.9746    -0.0000
 43 H      0.9435     1.0000     0.0565     0.9907     0.9907     0.0000
 44 H      0.9313     1.0000     0.0687     0.9824     0.9824    -0.0000
 45 C      6.1129     6.0000    -0.1129     3.9353     3.9353    -0.0000
 46 C      6.1567     6.0000    -0.1567     3.8782     3.8782    -0.0000
 47 C      6.1545     6.0000    -0.1545     3.8927     3.8927    -0.0000
 48 C      6.1938     6.0000    -0.1938     3.8869     3.8869     0.0000
 49 C      6.1928     6.0000    -0.1928     3.8867     3.8867     0.0000
 50 H      0.9528     1.0000     0.0472     0.9827     0.9827    -0.0000
 51 H      0.9054     1.0000     0.0946     0.9756     0.9756    -0.0000
 52 H      0.9170     1.0000     0.0830     0.9744     0.9744    -0.0000
 53 H      0.9545     1.0000     0.0455     1.0019     1.0019    -0.0000
 54 H      0.9103     1.0000     0.0897     0.9769     0.9769     0.0000
 55 H      0.9108     1.0000     0.0892     0.9754     0.9754    -0.0000
 56 H      0.9111     1.0000     0.0889     0.9749     0.9749    -0.0000
 57 H      0.9162     1.0000     0.0838     0.9713     0.9713    -0.0000
 58 H      0.9157     1.0000     0.0843     0.9735     0.9735     0.0000
 59 H      0.9034     1.0000     0.0966     0.9714     0.9714    -0.0000
 60 C      6.1880     6.0000    -0.1880     3.8813     3.8813    -0.0000
 61 C      6.1472     6.0000    -0.1472     3.8530     3.8530     0.0000
 62 C      6.1308     6.0000    -0.1308     3.9271     3.9271     0.0000
 63 C      6.1696     6.0000    -0.1696     3.8937     3.8937    -0.0000
 64 C      6.1629     6.0000    -0.1629     3.8795     3.8795    -0.0000
 65 H      0.9326     1.0000     0.0674     0.9735     0.9735     0.0000
 66 H      0.9103     1.0000     0.0897     0.9729     0.9729    -0.0000
 67 H      0.9351     1.0000     0.0649     0.9766     0.9766    -0.0000
 68 H      0.9123     1.0000     0.0877     0.9746     0.9746     0.0000
 69 H      0.9102     1.0000     0.0898     0.9779     0.9779     0.0000
 70 H      0.9234     1.0000     0.0766     0.9798     0.9798     0.0000
 71 H      0.9092     1.0000     0.0908     0.9744     0.9744    -0.0000
 72 H      0.9389     1.0000     0.0611     0.9767     0.9767     0.0000
 73 H      0.9069     1.0000     0.0931     0.9791     0.9791    -0.0000
 74 H      0.9226     1.0000     0.0774     0.9786     0.9786    -0.0000
 75 C      6.1486     6.0000    -0.1486     3.9064     3.9064     0.0000
 76 C      6.1655     6.0000    -0.1655     3.8841     3.8841    -0.0000
 77 C      6.1624     6.0000    -0.1624     3.9078     3.9078     0.0000
 78 C      6.1714     6.0000    -0.1714     3.8759     3.8759     0.0000
 79 C      6.1427     6.0000    -0.1427     3.9058     3.9058     0.0000
 80 H      0.9291     1.0000     0.0709     0.9843     0.9843     0.0000
 81 H      0.9104     1.0000     0.0896     0.9726     0.9726    -0.0000
 82 H      0.9307     1.0000     0.0693     0.9761     0.9761    -0.0000
 83 H      0.9118     1.0000     0.0882     0.9740     0.9740    -0.0000
 84 H      0.9164     1.0000     0.0836     0.9742     0.9742     0.0000
 85 H      0.9189     1.0000     0.0811     0.9800     0.9800     0.0000
 86 H      0.9181     1.0000     0.0819     0.9747     0.9747     0.0000
 87 H      0.9347     1.0000     0.0653     0.9806     0.9806     0.0000
 88 H      0.9273     1.0000     0.0727     0.9788     0.9788     0.0000
 89 H      0.9120     1.0000     0.0880     0.9746     0.9746     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9876 B(  0-C ,  4-C ) :   0.9614 B(  0-C ,  5-H ) :   0.9865 
B(  0-C ,  6-H ) :   0.9968 B(  1-C ,  2-C ) :   0.9719 B(  1-C ,  7-H ) :   0.9862 
B(  1-C ,  8-H ) :   0.9921 B(  2-C ,  3-C ) :   0.9823 B(  2-C ,  9-H ) :   0.9874 
B(  2-C , 10-H ) :   0.9919 B(  3-C ,  4-C ) :   0.9617 B(  3-C , 11-H ) :   0.9872 
B(  3-C , 12-H ) :   0.9971 B(  4-C , 13-H ) :   0.9918 B(  4-C , 14-H ) :   0.9937 
B( 15-C , 16-C ) :   0.9955 B( 15-C , 19-C ) :   0.9671 B( 15-C , 20-H ) :   0.9911 
B( 15-C , 21-H ) :   0.9932 B( 16-C , 17-C ) :   0.9802 B( 16-C , 22-H ) :   0.9909 
B( 16-C , 23-H ) :   0.9816 B( 17-C , 18-C ) :   0.9326 B( 17-C , 24-H ) :   0.9961 
B( 17-C , 25-H ) :   1.0003 B( 18-C , 19-C ) :   0.9754 B( 18-C , 26-H ) :   0.9939 
B( 18-C , 27-H ) :   1.0013 B( 19-C , 28-H ) :   0.9951 B( 19-C , 29-H ) :   0.9934 
B( 30-C , 31-C ) :   0.9749 B( 30-C , 34-C ) :   0.9660 B( 30-C , 35-H ) :   0.9952 
B( 30-C , 36-H ) :   0.9950 B( 31-C , 32-C ) :   0.9704 B( 31-C , 37-H ) :   0.9902 
B( 31-C , 38-H ) :   0.9918 B( 32-C , 33-C ) :   0.9758 B( 32-C , 39-H ) :   0.9908 
B( 32-C , 40-H ) :   0.9963 B( 33-C , 34-C ) :   0.9498 B( 33-C , 41-H ) :   0.9931 
B( 33-C , 42-H ) :   0.9900 B( 34-C , 43-H ) :   0.9972 B( 34-C , 44-H ) :   0.9925 
B( 45-C , 46-C ) :   0.9809 B( 45-C , 49-C ) :   0.9768 B( 45-C , 50-H ) :   0.9958 
B( 45-C , 51-H ) :   0.9951 B( 46-C , 47-C ) :   0.9565 B( 46-C , 52-H ) :   0.9901 
B( 46-C , 53-H ) :   0.9957 B( 47-C , 48-C ) :   0.9784 B( 47-C , 54-H ) :   0.9917 
B( 47-C , 55-H ) :   0.9871 B( 48-C , 49-C ) :   0.9612 B( 48-C , 56-H ) :   0.9945 
B( 48-C , 57-H ) :   0.9855 B( 49-C , 58-H ) :   0.9976 B( 49-C , 59-H ) :   0.9865 
B( 60-C , 61-C ) :   0.9448 B( 60-C , 64-C ) :   0.9701 B( 60-C , 65-H ) :   0.9965 
B( 60-C , 66-H ) :   0.9937 B( 61-C , 62-C ) :   0.9762 B( 61-C , 67-H ) :   1.0001 
B( 61-C , 68-H ) :   0.9892 B( 62-C , 63-C ) :   0.9820 B( 62-C , 69-H ) :   0.9829 
B( 62-C , 70-H ) :   0.9919 B( 63-C , 64-C ) :   0.9578 B( 63-C , 71-H ) :   0.9875 
B( 63-C , 72-H ) :   1.0003 B( 64-C , 73-H ) :   0.9832 B( 64-C , 74-H ) :   1.0012 
B( 75-C , 76-C ) :   0.9615 B( 75-C , 79-C ) :   0.9832 B( 75-C , 80-H ) :   0.9988 
B( 75-C , 81-H ) :   0.9873 B( 76-C , 77-C ) :   0.9724 B( 76-C , 82-H ) :   1.0007 
B( 76-C , 83-H ) :   0.9931 B( 77-C , 78-C ) :   0.9703 B( 77-C , 84-H ) :   0.9900 
B( 77-C , 85-H ) :   0.9896 B( 78-C , 79-C ) :   0.9599 B( 78-C , 86-H ) :   0.9863 
B( 78-C , 87-H ) :   0.9996 B( 79-C , 88-H ) :   0.9950 B( 79-C , 89-H ) :   0.9920 


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

Total SCF time: 0 days 0 hours 3 min 39 sec 

Total time                  ....     219.180 sec
Sum of individual times     ....     215.416 sec  ( 98.3%)

Fock matrix formation       ....     201.269 sec  ( 91.8%)
  Split-RI-J                ....      18.582 sec  (  9.2% of F)
  Chain of spheres X        ....     181.757 sec  ( 90.3% of F)
Diagonalization             ....       2.174 sec  (  1.0%)
Density matrix formation    ....       0.324 sec  (  0.1%)
Population analysis         ....       0.516 sec  (  0.2%)
Initial guess               ....       1.854 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.776 sec  (  0.8%)
SOSCF solution              ....       1.923 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 278.8 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 (    0.137 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.822 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 (    1.588 sec)
  Aux angular momentum 1               ... done (    2.506 sec)
  Aux angular momentum 2               ... done (    2.632 sec)
  Aux angular momentum 3               ... done (    1.731 sec)
  Aux angular momentum 4               ... done (    0.722 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.555 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.752 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.228 sec

  Phase 2 completed in     7.600 sec
RI-Integral transformation completed in    17.163 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1233.549 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.055226227 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                  ...    24186
Total number of batches                      ...      425
Average number of points per batch           ...       56
Average number of grid points per atom       ...      269

Memory available               ... 4114.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6349e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.4745e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.6197e-03 (   8.6 sec)
     CP-SCF ITERATION   3:   1.3830e-03 (   8.6 sec)
     CP-SCF ITERATION   4:   3.4988e-04 (   8.6 sec)
     CP-SCF ITERATION   5:   8.3083e-05 (   8.6 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                  ...   406576
Total number of batches                      ...     6399
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4518
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 :   -0.177266
   1 C :   -0.150612
   2 C :   -0.149538
   3 C :   -0.201121
   4 C :   -0.162745
   5 H :    0.094062
   6 H :    0.083657
   7 H :    0.085822
   8 H :    0.080406
   9 H :    0.087074
  10 H :    0.077993
  11 H :    0.093621
  12 H :    0.080882
  13 H :    0.087226
  14 H :    0.069768
  15 C :   -0.145723
  16 C :   -0.177443
  17 C :   -0.165426
  18 C :   -0.208368
  19 C :   -0.190066
  20 H :    0.091106
  21 H :    0.080974
  22 H :    0.083767
  23 H :    0.103291
  24 H :    0.086715
  25 H :    0.087622
  26 H :    0.088468
  27 H :    0.084900
  28 H :    0.090024
  29 H :    0.097127
  30 C :   -0.163699
  31 C :   -0.185984
  32 C :   -0.151603
  33 C :   -0.200701
  34 C :   -0.120045
  35 H :    0.087102
  36 H :    0.085734
  37 H :    0.090488
  38 H :    0.081505
  39 H :    0.084973
  40 H :    0.088981
  41 H :    0.083928
  42 H :    0.087675
  43 H :    0.060492
  44 H :    0.072510
  45 C :   -0.120647
  46 C :   -0.163648
  47 C :   -0.161867
  48 C :   -0.201347
  49 C :   -0.200453
  50 H :    0.050246
  51 H :    0.098680
  52 H :    0.086919
  53 H :    0.049297
  54 H :    0.093531
  55 H :    0.092981
  56 H :    0.092619
  57 H :    0.087442
  58 H :    0.088097
  59 H :    0.100420
  60 C :   -0.196452
  61 C :   -0.154618
  62 C :   -0.138239
  63 C :   -0.177307
  64 C :   -0.170323
  65 H :    0.071274
  66 H :    0.093509
  67 H :    0.068646
  68 H :    0.091648
  69 H :    0.093685
  70 H :    0.080471
  71 H :    0.094463
  72 H :    0.065136
  73 H :    0.097009
  74 H :    0.081238
  75 C :   -0.156012
  76 C :   -0.173117
  77 C :   -0.169883
  78 C :   -0.178796
  79 C :   -0.150566
  80 H :    0.074616
  81 H :    0.093379
  82 H :    0.073099
  83 H :    0.091902
  84 H :    0.087392
  85 H :    0.084778
  86 H :    0.085466
  87 H :    0.069304
  88 H :    0.076506
  89 H :    0.091968
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245288
   1 C :   -0.236102
   2 C :   -0.262874
   3 C :   -0.239817
   4 C :   -0.234161
   5 H :    0.126792
   6 H :    0.117072
   7 H :    0.121347
   8 H :    0.123631
   9 H :    0.121707
  10 H :    0.126754
  11 H :    0.119874
  12 H :    0.124469
  13 H :    0.115067
  14 H :    0.126952
  15 C :   -0.231581
  16 C :   -0.236330
  17 C :   -0.246976
  18 C :   -0.283987
  19 C :   -0.243199
  20 H :    0.116633
  21 H :    0.128845
  22 H :    0.132619
  23 H :    0.115010
  24 H :    0.125157
  25 H :    0.117666
  26 H :    0.126341
  27 H :    0.121231
  28 H :    0.115845
  29 H :    0.122313
  30 C :   -0.229530
  31 C :   -0.229987
  32 C :   -0.245071
  33 C :   -0.259475
  34 C :   -0.253081
  35 H :    0.127102
  36 H :    0.110685
  37 H :    0.106902
  38 H :    0.126812
  39 H :    0.124452
  40 H :    0.128636
  41 H :    0.125563
  42 H :    0.124787
  43 H :    0.125695
  44 H :    0.116115
  45 C :   -0.243302
  46 C :   -0.249358
  47 C :   -0.239543
  48 C :   -0.239312
  49 C :   -0.236583
  50 H :    0.121094
  51 H :    0.116934
  52 H :    0.129176
  53 H :    0.132504
  54 H :    0.117544
  55 H :    0.129338
  56 H :    0.116387
  57 H :    0.120888
  58 H :    0.125024
  59 H :    0.112929
  60 C :   -0.256241
  61 C :   -0.263741
  62 C :   -0.239689
  63 C :   -0.254445
  64 C :   -0.234391
  65 H :    0.124246
  66 H :    0.118168
  67 H :    0.133516
  68 H :    0.122543
  69 H :    0.129512
  70 H :    0.127207
  71 H :    0.118695
  72 H :    0.128283
  73 H :    0.120420
  74 H :    0.126448
  75 C :   -0.229284
  76 C :   -0.257086
  77 C :   -0.234468
  78 C :   -0.246224
  79 C :   -0.238685
  80 H :    0.116140
  81 H :    0.125815
  82 H :    0.123662
  83 H :    0.113102
  84 H :    0.128298
  85 H :    0.119045
  86 H :    0.118750
  87 H :    0.125967
  88 H :    0.123085
  89 H :    0.113018

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768684  s :     2.768684
      pz      :     1.005430  p :     3.006395
      px      :     1.009743
      py      :     0.991223
      dz2     :     0.112011  d :     0.423765
      dxz     :     0.059934
      dyz     :     0.055040
      dx2y2   :     0.081493
      dxy     :     0.115287
      f0      :     0.006125  f :     0.046444
      f+1     :     0.005121
      f-1     :     0.003588
      f+2     :     0.008097
      f-2     :     0.007988
      f+3     :     0.007171
      f-3     :     0.008355
  1 C s       :     2.780323  s :     2.780323
      pz      :     1.005936  p :     2.991955
      px      :     0.999752
      py      :     0.986267
      dz2     :     0.047584  d :     0.418561
      dxz     :     0.104143
      dyz     :     0.079638
      dx2y2   :     0.094596
      dxy     :     0.092600
      f0      :     0.003721  f :     0.045264
      f+1     :     0.005374
      f-1     :     0.007054
      f+2     :     0.005559
      f-2     :     0.005324
      f+3     :     0.010297
      f-3     :     0.007935
  2 C s       :     2.766060  s :     2.766060
      pz      :     1.004100  p :     3.002031
      px      :     1.004356
      py      :     0.993575
      dz2     :     0.053509  d :     0.445646
      dxz     :     0.087631
      dyz     :     0.108242
      dx2y2   :     0.097222
      dxy     :     0.099042
      f0      :     0.003883  f :     0.049137
      f+1     :     0.008378
      f-1     :     0.005722
      f+2     :     0.005527
      f-2     :     0.006420
      f+3     :     0.010283
      f-3     :     0.008925
  3 C s       :     2.789725  s :     2.789725
      pz      :     1.007850  p :     2.992343
      px      :     0.997480
      py      :     0.987013
      dz2     :     0.108645  d :     0.413674
      dxz     :     0.038542
      dyz     :     0.072239
      dx2y2   :     0.114239
      dxy     :     0.080009
      f0      :     0.005726  f :     0.044074
      f+1     :     0.002612
      f-1     :     0.005211
      f+2     :     0.008094
      f-2     :     0.007892
      f+3     :     0.007686
      f-3     :     0.006854
  4 C s       :     2.779807  s :     2.779807
      pz      :     1.022002  p :     3.007302
      px      :     1.006570
      py      :     0.978730
      dz2     :     0.049285  d :     0.403692
      dxz     :     0.079998
      dyz     :     0.097000
      dx2y2   :     0.091450
      dxy     :     0.085958
      f0      :     0.004992  f :     0.043360
      f+1     :     0.006099
      f-1     :     0.005245
      f+2     :     0.005941
      f-2     :     0.005164
      f+3     :     0.006568
      f-3     :     0.009353
  5 H s       :     0.812707  s :     0.812707
      pz      :     0.035330  p :     0.060501
      px      :     0.012246
      py      :     0.012925
  6 H s       :     0.812218  s :     0.812218
      pz      :     0.018057  p :     0.070710
      px      :     0.027377
      py      :     0.025277
  7 H s       :     0.815289  s :     0.815289
      pz      :     0.026159  p :     0.063364
      px      :     0.024190
      py      :     0.013015
  8 H s       :     0.813724  s :     0.813724
      pz      :     0.028452  p :     0.062645
      px      :     0.015458
      py      :     0.018735
  9 H s       :     0.813462  s :     0.813462
      pz      :     0.023908  p :     0.064831
      px      :     0.015028
      py      :     0.025895
 10 H s       :     0.811099  s :     0.811099
      pz      :     0.027924  p :     0.062147
      px      :     0.017618
      py      :     0.016604
 11 H s       :     0.818210  s :     0.818210
      pz      :     0.036545  p :     0.061916
      px      :     0.013011
      py      :     0.012360
 12 H s       :     0.816826  s :     0.816826
      pz      :     0.014154  p :     0.058704
      px      :     0.031727
      py      :     0.012823
 13 H s       :     0.816179  s :     0.816179
      pz      :     0.026322  p :     0.068754
      px      :     0.015403
      py      :     0.027029
 14 H s       :     0.809402  s :     0.809402
      pz      :     0.019876  p :     0.063646
      px      :     0.027625
      py      :     0.016144
 15 C s       :     2.777232  s :     2.777232
      pz      :     1.001191  p :     2.998598
      px      :     0.999350
      py      :     0.998057
      dz2     :     0.079505  d :     0.410673
      dxz     :     0.071680
      dyz     :     0.107231
      dx2y2   :     0.058277
      dxy     :     0.093980
      f0      :     0.008173  f :     0.045078
      f+1     :     0.006347
      f-1     :     0.006721
      f+2     :     0.005844
      f-2     :     0.006522
      f+3     :     0.005486
      f-3     :     0.005984
 16 C s       :     2.780210  s :     2.780210
      pz      :     0.993115  p :     3.002479
      px      :     1.001616
      py      :     1.007748
      dz2     :     0.112315  d :     0.408532
      dxz     :     0.072542
      dyz     :     0.086851
      dx2y2   :     0.097897
      dxy     :     0.038927
      f0      :     0.006934  f :     0.045108
      f+1     :     0.007417
      f-1     :     0.008830
      f+2     :     0.005724
      f-2     :     0.008564
      f+3     :     0.004771
      f-3     :     0.002868
 17 C s       :     2.767801  s :     2.767801
      pz      :     0.977598  p :     3.001612
      px      :     1.012295
      py      :     1.011719
      dz2     :     0.068577  d :     0.430253
      dxz     :     0.104232
      dyz     :     0.106563
      dx2y2   :     0.069216
      dxy     :     0.081666
      f0      :     0.007091  f :     0.047310
      f+1     :     0.006886
      f-1     :     0.007845
      f+2     :     0.005457
      f-2     :     0.007324
      f+3     :     0.004600
      f-3     :     0.008105
 18 C s       :     2.743802  s :     2.743802
      pz      :     1.007915  p :     3.010854
      px      :     1.007791
      py      :     0.995148
      dz2     :     0.109527  d :     0.475095
      dxz     :     0.103813
      dyz     :     0.101220
      dx2y2   :     0.110931
      dxy     :     0.049605
      f0      :     0.008165  f :     0.054235
      f+1     :     0.009859
      f-1     :     0.012130
      f+2     :     0.007746
      f-2     :     0.005427
      f+3     :     0.005927
      f-3     :     0.004982
 19 C s       :     2.756742  s :     2.756742
      pz      :     1.010819  p :     3.005796
      px      :     0.994828
      py      :     1.000148
      dz2     :     0.096872  d :     0.431647
      dxz     :     0.091537
      dyz     :     0.098722
      dx2y2   :     0.085273
      dxy     :     0.059245
      f0      :     0.008769  f :     0.049013
      f+1     :     0.010782
      f-1     :     0.008888
      f+2     :     0.005515
      f-2     :     0.004790
      f+3     :     0.004461
      f-3     :     0.005809
 20 H s       :     0.815508  s :     0.815508
      pz      :     0.027400  p :     0.067859
      px      :     0.016363
      py      :     0.024095
 21 H s       :     0.811192  s :     0.811192
      pz      :     0.013624  p :     0.059963
      px      :     0.025704
      py      :     0.020635
 22 H s       :     0.807410  s :     0.807410
      pz      :     0.013316  p :     0.059971
      px      :     0.034066
      py      :     0.012589
 23 H s       :     0.817178  s :     0.817178
      pz      :     0.014290  p :     0.067812
      px      :     0.016481
      py      :     0.037040
 24 H s       :     0.812901  s :     0.812901
      pz      :     0.018530  p :     0.061941
      px      :     0.025775
      py      :     0.017636
 25 H s       :     0.816523  s :     0.816523
      pz      :     0.026946  p :     0.065810
      px      :     0.019009
      py      :     0.019855
 26 H s       :     0.813318  s :     0.813318
      pz      :     0.014083  p :     0.060341
      px      :     0.014395
      py      :     0.031862
 27 H s       :     0.809455  s :     0.809455
      pz      :     0.018420  p :     0.069314
      px      :     0.034355
      py      :     0.016539
 28 H s       :     0.814253  s :     0.814253
      pz      :     0.018966  p :     0.069902
      px      :     0.016156
      py      :     0.034781
 29 H s       :     0.811430  s :     0.811430
      pz      :     0.016085  p :     0.066257
      px      :     0.032674
      py      :     0.017498
 30 C s       :     2.770526  s :     2.770526
      pz      :     0.996945  p :     3.002216
      px      :     1.005636
      py      :     0.999635
      dz2     :     0.081534  d :     0.411397
      dxz     :     0.072677
      dyz     :     0.106198
      dx2y2   :     0.074155
      dxy     :     0.076833
      f0      :     0.008319  f :     0.045391
      f+1     :     0.007438
      f-1     :     0.005824
      f+2     :     0.005502
      f-2     :     0.006717
      f+3     :     0.004412
      f-3     :     0.007179
 31 C s       :     2.785336  s :     2.785336
      pz      :     0.990277  p :     2.999419
      px      :     0.996200
      py      :     1.012942
      dz2     :     0.087104  d :     0.401710
      dxz     :     0.104585
      dyz     :     0.050687
      dx2y2   :     0.076066
      dxy     :     0.083268
      f0      :     0.006163  f :     0.043521
      f+1     :     0.006190
      f-1     :     0.007344
      f+2     :     0.005390
      f-2     :     0.006565
      f+3     :     0.007439
      f-3     :     0.004431
 32 C s       :     2.777222  s :     2.777222
      pz      :     0.996431  p :     2.995419
      px      :     0.995769
      py      :     1.003219
      dz2     :     0.091519  d :     0.425988
      dxz     :     0.085268
      dyz     :     0.097851
      dx2y2   :     0.081171
      dxy     :     0.070179
      f0      :     0.008893  f :     0.046441
      f+1     :     0.007779
      f-1     :     0.005090
      f+2     :     0.007946
      f-2     :     0.006380
      f+3     :     0.003666
      f-3     :     0.006687
 33 C s       :     2.764488  s :     2.764488
      pz      :     0.990581  p :     3.001371
      px      :     1.005703
      py      :     1.005087
      dz2     :     0.084007  d :     0.443646
      dxz     :     0.101525
      dyz     :     0.086602
      dx2y2   :     0.070084
      dxy     :     0.101428
      f0      :     0.005115  f :     0.049970
      f+1     :     0.009885
      f-1     :     0.006748
      f+2     :     0.007480
      f-2     :     0.007109
      f+3     :     0.008759
      f-3     :     0.004875
 34 C s       :     2.758881  s :     2.758881
      pz      :     0.999914  p :     3.004589
      px      :     0.997329
      py      :     1.007346
      dz2     :     0.103269  d :     0.439838
      dxz     :     0.114475
      dyz     :     0.073045
      dx2y2   :     0.104625
      dxy     :     0.044423
      f0      :     0.008272  f :     0.049774
      f+1     :     0.007947
      f-1     :     0.008302
      f+2     :     0.006305
      f-2     :     0.008998
      f+3     :     0.003594
      f-3     :     0.006356
 35 H s       :     0.811661  s :     0.811661
      pz      :     0.022977  p :     0.061238
      px      :     0.014908
      py      :     0.023353
 36 H s       :     0.814888  s :     0.814888
      pz      :     0.018319  p :     0.074428
      px      :     0.035917
      py      :     0.020192
 37 H s       :     0.819995  s :     0.819995
      pz      :     0.016313  p :     0.073103
      px      :     0.020794
      py      :     0.035996
 38 H s       :     0.817204  s :     0.817204
      pz      :     0.024079  p :     0.055985
      px      :     0.020731
      py      :     0.011175
 39 H s       :     0.812747  s :     0.812747
      pz      :     0.018174  p :     0.062800
      px      :     0.013639
      py      :     0.030988
 40 H s       :     0.810553  s :     0.810553
      pz      :     0.014675  p :     0.060811
      px      :     0.030294
      py      :     0.015843
 41 H s       :     0.813790  s :     0.813790
      pz      :     0.027611  p :     0.060647
      px      :     0.016812
      py      :     0.016224
 42 H s       :     0.811368  s :     0.811368
      pz      :     0.015784  p :     0.063845
      px      :     0.021273
      py      :     0.026788
 43 H s       :     0.811176  s :     0.811176
      pz      :     0.019561  p :     0.063129
      px      :     0.028772
      py      :     0.014796
 44 H s       :     0.813425  s :     0.813425
      pz      :     0.015892  p :     0.070459
      px      :     0.016420
      py      :     0.038147
 45 C s       :     2.765788  s :     2.765788
      pz      :     1.019042  p :     3.012406
      px      :     0.992903
      py      :     1.000461
      dz2     :     0.048430  d :     0.419227
      dxz     :     0.083522
      dyz     :     0.103157
      dx2y2   :     0.103054
      dxy     :     0.081065
      f0      :     0.003866  f :     0.045881
      f+1     :     0.005464
      f-1     :     0.007371
      f+2     :     0.007601
      f-2     :     0.004546
      f+3     :     0.008997
      f-3     :     0.008035
 46 C s       :     2.789807  s :     2.789807
      pz      :     1.004266  p :     2.997382
      px      :     0.989490
      py      :     1.003626
      dz2     :     0.079195  d :     0.418236
      dxz     :     0.068886
      dyz     :     0.063698
      dx2y2   :     0.094867
      dxy     :     0.111590
      f0      :     0.006292  f :     0.043933
      f+1     :     0.003176
      f-1     :     0.003597
      f+2     :     0.007089
      f-2     :     0.006927
      f+3     :     0.009135
      f-3     :     0.007719
 47 C s       :     2.796476  s :     2.796476
      pz      :     1.015466  p :     3.002510
      px      :     0.997685
      py      :     0.989359
      dz2     :     0.064272  d :     0.398854
      dxz     :     0.094256
      dyz     :     0.071266
      dx2y2   :     0.097102
      dxy     :     0.071958
      f0      :     0.004534  f :     0.041704
      f+1     :     0.007819
      f-1     :     0.004081
      f+2     :     0.006207
      f-2     :     0.005036
      f+3     :     0.006755
      f-3     :     0.007272
 48 C s       :     2.807664  s :     2.807664
      pz      :     1.006759  p :     2.996920
      px      :     1.002100
      py      :     0.988060
      dz2     :     0.099496  d :     0.394510
      dxz     :     0.035707
      dyz     :     0.082668
      dx2y2   :     0.104479
      dxy     :     0.072161
      f0      :     0.004769  f :     0.040218
      f+1     :     0.003442
      f-1     :     0.006162
      f+2     :     0.006152
      f-2     :     0.006577
      f+3     :     0.007209
      f-3     :     0.005907
 49 C s       :     2.787907  s :     2.787907
      pz      :     1.027754  p :     3.008163
      px      :     0.994666
      py      :     0.985742
      dz2     :     0.051957  d :     0.399277
      dxz     :     0.073885
      dyz     :     0.089536
      dx2y2   :     0.083712
      dxy     :     0.100186
      f0      :     0.003647  f :     0.041237
      f+1     :     0.005751
      f-1     :     0.005302
      f+2     :     0.004640
      f-2     :     0.006323
      f+3     :     0.006652
      f-3     :     0.008922
 50 H s       :     0.811699  s :     0.811699
      pz      :     0.024348  p :     0.067207
      px      :     0.027368
      py      :     0.015491
 51 H s       :     0.813226  s :     0.813226
      pz      :     0.030072  p :     0.069839
      px      :     0.015972
      py      :     0.023795
 52 H s       :     0.813430  s :     0.813430
      pz      :     0.032863  p :     0.057394
      px      :     0.012907
      py      :     0.011624
 53 H s       :     0.807584  s :     0.807584
      pz      :     0.017597  p :     0.059913
      px      :     0.025361
      py      :     0.016955
 54 H s       :     0.814177  s :     0.814177
      pz      :     0.031432  p :     0.068279
      px      :     0.021742
      py      :     0.015106
 55 H s       :     0.815323  s :     0.815323
      pz      :     0.016419  p :     0.055340
      px      :     0.010521
      py      :     0.028400
 56 H s       :     0.819119  s :     0.819119
      pz      :     0.014967  p :     0.064495
      px      :     0.036293
      py      :     0.013234
 57 H s       :     0.823213  s :     0.823213
      pz      :     0.031975  p :     0.055899
      px      :     0.010986
      py      :     0.012938
 58 H s       :     0.810615  s :     0.810615
      pz      :     0.020130  p :     0.064361
      px      :     0.025192
      py      :     0.019038
 59 H s       :     0.818946  s :     0.818946
      pz      :     0.031328  p :     0.068125
      px      :     0.014146
      py      :     0.022651
 60 C s       :     2.773389  s :     2.773389
      pz      :     1.008617  p :     2.994371
      px      :     1.003731
      py      :     0.982023
      dz2     :     0.066103  d :     0.439709
      dxz     :     0.075993
      dyz     :     0.101311
      dx2y2   :     0.087335
      dxy     :     0.108968
      f0      :     0.003876  f :     0.048773
      f+1     :     0.009617
      f-1     :     0.004947
      f+2     :     0.005151
      f-2     :     0.006898
      f+3     :     0.011080
      f-3     :     0.007205
 61 C s       :     2.761940  s :     2.761940
      pz      :     1.005618  p :     2.996964
      px      :     1.001077
      py      :     0.990269
      dz2     :     0.093269  d :     0.453318
      dxz     :     0.052461
      dyz     :     0.086305
      dx2y2   :     0.114003
      dxy     :     0.107281
      f0      :     0.005968  f :     0.051519
      f+1     :     0.005012
      f-1     :     0.006811
      f+2     :     0.008174
      f-2     :     0.006265
      f+3     :     0.010791
      f-3     :     0.008498
 62 C s       :     2.768280  s :     2.768280
      pz      :     1.003204  p :     2.997457
      px      :     0.996373
      py      :     0.997881
      dz2     :     0.056571  d :     0.426267
      dxz     :     0.090150
      dyz     :     0.081554
      dx2y2   :     0.101289
      dxy     :     0.096703
      f0      :     0.005291  f :     0.047684
      f+1     :     0.005928
      f-1     :     0.004825
      f+2     :     0.006977
      f-2     :     0.004942
      f+3     :     0.009786
      f-3     :     0.009935
 63 C s       :     2.772663  s :     2.772663
      pz      :     1.013031  p :     2.998815
      px      :     0.999934
      py      :     0.985850
      dz2     :     0.045121  d :     0.435256
      dxz     :     0.092788
      dyz     :     0.095735
      dx2y2   :     0.109667
      dxy     :     0.091944
      f0      :     0.003763  f :     0.047711
      f+1     :     0.006064
      f-1     :     0.006655
      f+2     :     0.007235
      f-2     :     0.004336
      f+3     :     0.008122
      f-3     :     0.011536
 64 C s       :     2.780825  s :     2.780825
      pz      :     1.017063  p :     2.998429
      px      :     0.991621
      py      :     0.989746
      dz2     :     0.101674  d :     0.410290
      dxz     :     0.035591
      dyz     :     0.071195
      dx2y2   :     0.108909
      dxy     :     0.092921
      f0      :     0.006368  f :     0.044846
      f+1     :     0.002935
      f-1     :     0.005593
      f+2     :     0.006046
      f-2     :     0.007747
      f+3     :     0.007660
      f-3     :     0.008497
 65 H s       :     0.815553  s :     0.815553
      pz      :     0.027972  p :     0.060201
      px      :     0.016033
      py      :     0.016196
 66 H s       :     0.817961  s :     0.817961
      pz      :     0.021282  p :     0.063871
      px      :     0.015440
      py      :     0.027149
 67 H s       :     0.802756  s :     0.802756
      pz      :     0.032642  p :     0.063728
      px      :     0.015059
      py      :     0.016027
 68 H s       :     0.813620  s :     0.813620
      pz      :     0.017289  p :     0.063837
      px      :     0.030184
      py      :     0.016365
 69 H s       :     0.808725  s :     0.808725
      pz      :     0.031407  p :     0.061763
      px      :     0.014318
      py      :     0.016038
 70 H s       :     0.806170  s :     0.806170
      pz      :     0.028426  p :     0.066623
      px      :     0.020870
      py      :     0.017327
 71 H s       :     0.812910  s :     0.812910
      pz      :     0.025765  p :     0.068395
      px      :     0.025594
      py      :     0.017035
 72 H s       :     0.815572  s :     0.815572
      pz      :     0.022478  p :     0.056144
      px      :     0.011198
      py      :     0.022468
 73 H s       :     0.816730  s :     0.816730
      pz      :     0.014763  p :     0.062851
      px      :     0.034488
      py      :     0.013599
 74 H s       :     0.807543  s :     0.807543
      pz      :     0.036468  p :     0.066008
      px      :     0.014055
      py      :     0.015485
 75 C s       :     2.767042  s :     2.767042
      pz      :     1.018441  p :     2.999734
      px      :     1.000099
      py      :     0.981194
      dz2     :     0.077232  d :     0.415484
      dxz     :     0.067518
      dyz     :     0.069348
      dx2y2   :     0.096153
      dxy     :     0.105233
      f0      :     0.007604  f :     0.047025
      f+1     :     0.004027
      f-1     :     0.003757
      f+2     :     0.006576
      f-2     :     0.006612
      f+3     :     0.009009
      f-3     :     0.009440
 76 C s       :     2.753725  s :     2.753725
      pz      :     1.025699  p :     3.012858
      px      :     1.004783
      py      :     0.982376
      dz2     :     0.048912  d :     0.441506
      dxz     :     0.085951
      dyz     :     0.109094
      dx2y2   :     0.103944
      dxy     :     0.093605
      f0      :     0.003820  f :     0.048997
      f+1     :     0.007064
      f-1     :     0.006862
      f+2     :     0.007800
      f-2     :     0.005444
      f+3     :     0.007028
      f-3     :     0.010979
 77 C s       :     2.783795  s :     2.783795
      pz      :     1.005039  p :     2.994241
      px      :     0.996354
      py      :     0.992848
      dz2     :     0.104987  d :     0.411839
      dxz     :     0.038623
      dyz     :     0.071270
      dx2y2   :     0.103660
      dxy     :     0.093300
      f0      :     0.006194  f :     0.044592
      f+1     :     0.002464
      f-1     :     0.005363
      f+2     :     0.006624
      f-2     :     0.008029
      f+3     :     0.007187
      f-3     :     0.008732
 78 C s       :     2.783072  s :     2.783072
      pz      :     1.008310  p :     2.996891
      px      :     1.001224
      py      :     0.987357
      dz2     :     0.047083  d :     0.420491
      dxz     :     0.079251
      dyz     :     0.106947
      dx2y2   :     0.084897
      dxy     :     0.102313
      f0      :     0.003271  f :     0.045770
      f+1     :     0.008445
      f-1     :     0.005292
      f+2     :     0.004300
      f-2     :     0.006740
      f+3     :     0.010139
      f-3     :     0.007582
 79 C s       :     2.762616  s :     2.762616
      pz      :     1.018695  p :     3.006555
      px      :     1.002796
      py      :     0.985064
      dz2     :     0.057211  d :     0.422350
      dxz     :     0.086881
      dyz     :     0.084712
      dx2y2   :     0.104168
      dxy     :     0.089379
      f0      :     0.004081  f :     0.047164
      f+1     :     0.005269
      f-1     :     0.006719
      f+2     :     0.008104
      f-2     :     0.005350
      f+3     :     0.010022
      f-3     :     0.007619
 80 H s       :     0.810653  s :     0.810653
      pz      :     0.037990  p :     0.073207
      px      :     0.017195
      py      :     0.018023
 81 H s       :     0.813265  s :     0.813265
      pz      :     0.019550  p :     0.060920
      px      :     0.020757
      py      :     0.020612
 82 H s       :     0.809516  s :     0.809516
      pz      :     0.025642  p :     0.066822
      px      :     0.015330
      py      :     0.025850
 83 H s       :     0.813100  s :     0.813100
      pz      :     0.029460  p :     0.073798
      px      :     0.021826
      py      :     0.022512
 84 H s       :     0.812923  s :     0.812923
      pz      :     0.034712  p :     0.058779
      px      :     0.011952
      py      :     0.012116
 85 H s       :     0.816467  s :     0.816467
      pz      :     0.016121  p :     0.064488
      px      :     0.033442
      py      :     0.014925
 86 H s       :     0.818697  s :     0.818697
      pz      :     0.026260  p :     0.062554
      px      :     0.013883
      py      :     0.022410
 87 H s       :     0.813780  s :     0.813780
      pz      :     0.024438  p :     0.060253
      px      :     0.017290
      py      :     0.018525
 88 H s       :     0.811015  s :     0.811015
      pz      :     0.023910  p :     0.065900
      px      :     0.026912
      py      :     0.015078
 89 H s       :     0.814410  s :     0.814410
      pz      :     0.033631  p :     0.072572
      px      :     0.018009
      py      :     0.020932


                      *****************************
                      * 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      6.1773     6.0000    -0.1773     4.0282     3.7102     0.3180
  1 C      6.1506     6.0000    -0.1506     4.0045     3.6843     0.3202
  2 C      6.1495     6.0000    -0.1495     3.9996     3.6855     0.3141
  3 C      6.2011     6.0000    -0.2011     4.0271     3.6977     0.3295
  4 C      6.1627     6.0000    -0.1627     3.9695     3.6463     0.3232
  5 H      0.9059     1.0000     0.0941     0.9811     0.9286     0.0525
  6 H      0.9163     1.0000     0.0837     0.9910     0.9410     0.0500
  7 H      0.9142     1.0000     0.0858     0.9851     0.9334     0.0517
  8 H      0.9196     1.0000     0.0804     0.9897     0.9373     0.0525
  9 H      0.9129     1.0000     0.0871     0.9886     0.9375     0.0510
 10 H      0.9220     1.0000     0.0780     0.9849     0.9325     0.0524
 11 H      0.9064     1.0000     0.0936     0.9832     0.9307     0.0525
 12 H      0.9191     1.0000     0.0809     0.9821     0.9272     0.0549
 13 H      0.9128     1.0000     0.0872     0.9851     0.9341     0.0510
 14 H      0.9302     1.0000     0.0698     0.9992     0.9446     0.0547
 15 C      6.1457     6.0000    -0.1457     4.0083     3.6870     0.3213
 16 C      6.1774     6.0000    -0.1774     4.0359     3.7113     0.3247
 17 C      6.1654     6.0000    -0.1654     3.9664     3.6419     0.3245
 18 C      6.2084     6.0000    -0.2084     3.9774     3.6572     0.3202
 19 C      6.1901     6.0000    -0.1901     4.0196     3.7004     0.3192
 20 H      0.9089     1.0000     0.0911     0.9909     0.9408     0.0501
 21 H      0.9190     1.0000     0.0810     0.9872     0.9324     0.0548
 22 H      0.9162     1.0000     0.0838     0.9822     0.9283     0.0538
 23 H      0.8967     1.0000     0.1033     0.9806     0.9308     0.0498
 24 H      0.9133     1.0000     0.0867     0.9773     0.9239     0.0534
 25 H      0.9124     1.0000     0.0876     0.9914     0.9393     0.0521
 26 H      0.9115     1.0000     0.0885     0.9728     0.9193     0.0535
 27 H      0.9151     1.0000     0.0849     0.9784     0.9272     0.0512
 28 H      0.9100     1.0000     0.0900     0.9833     0.9341     0.0493
 29 H      0.9029     1.0000     0.0971     0.9774     0.9271     0.0503
 30 C      6.1637     6.0000    -0.1637     4.0214     3.7050     0.3164
 31 C      6.1860     6.0000    -0.1860     4.0090     3.6856     0.3234
 32 C      6.1516     6.0000    -0.1516     4.0057     3.6868     0.3189
 33 C      6.2007     6.0000    -0.2007     3.9957     3.6760     0.3198
 34 C      6.1200     6.0000    -0.1200     3.9522     3.6377     0.3145
 35 H      0.9129     1.0000     0.0871     0.9837     0.9314     0.0524
 36 H      0.9143     1.0000     0.0857     0.9902     0.9419     0.0483
 37 H      0.9095     1.0000     0.0905     0.9855     0.9368     0.0487
 38 H      0.9185     1.0000     0.0815     0.9868     0.9317     0.0550
 39 H      0.9150     1.0000     0.0850     0.9879     0.9355     0.0524
 40 H      0.9110     1.0000     0.0890     0.9839     0.9312     0.0527
 41 H      0.9161     1.0000     0.0839     0.9824     0.9293     0.0532
 42 H      0.9123     1.0000     0.0877     0.9840     0.9320     0.0520
 43 H      0.9395     1.0000     0.0605     1.0009     0.9470     0.0539
 44 H      0.9275     1.0000     0.0725     0.9924     0.9414     0.0510
 45 C      6.1206     6.0000    -0.1206     4.0388     3.7242     0.3147
 46 C      6.1636     6.0000    -0.1636     3.9882     3.6584     0.3298
 47 C      6.1619     6.0000    -0.1619     4.0020     3.6748     0.3271
 48 C      6.2013     6.0000    -0.2013     3.9992     3.6654     0.3338
 49 C      6.2005     6.0000    -0.2005     4.0000     3.6708     0.3291
 50 H      0.9498     1.0000     0.0502     0.9945     0.9390     0.0555
 51 H      0.9013     1.0000     0.0987     0.9842     0.9355     0.0487
 52 H      0.9131     1.0000     0.0869     0.9839     0.9281     0.0558
 53 H      0.9507     1.0000     0.0493     1.0130     0.9557     0.0574
 54 H      0.9065     1.0000     0.0935     0.9860     0.9355     0.0506
 55 H      0.9070     1.0000     0.0930     0.9847     0.9291     0.0556
 56 H      0.9074     1.0000     0.0926     0.9842     0.9318     0.0524
 57 H      0.9126     1.0000     0.0874     0.9809     0.9250     0.0559
 58 H      0.9119     1.0000     0.0881     0.9833     0.9298     0.0534
 59 H      0.8996     1.0000     0.1004     0.9804     0.9296     0.0508
 60 C      6.1965     6.0000    -0.1965     3.9928     3.6697     0.3231
 61 C      6.1546     6.0000    -0.1546     3.9603     3.6452     0.3151
 62 C      6.1382     6.0000    -0.1382     4.0312     3.7186     0.3127
 63 C      6.1773     6.0000    -0.1773     4.0029     3.6811     0.3217
 64 C      6.1703     6.0000    -0.1703     3.9890     3.6661     0.3229
 65 H      0.9287     1.0000     0.0713     0.9835     0.9289     0.0547
 66 H      0.9065     1.0000     0.0935     0.9821     0.9308     0.0513
 67 H      0.9314     1.0000     0.0686     0.9871     0.9329     0.0542
 68 H      0.9084     1.0000     0.0916     0.9837     0.9330     0.0507
 69 H      0.9063     1.0000     0.0937     0.9869     0.9356     0.0513
 70 H      0.9195     1.0000     0.0805     0.9894     0.9386     0.0507
 71 H      0.9055     1.0000     0.0945     0.9837     0.9330     0.0506
 72 H      0.9349     1.0000     0.0651     0.9867     0.9305     0.0563
 73 H      0.9030     1.0000     0.0970     0.9881     0.9370     0.0511
 74 H      0.9188     1.0000     0.0812     0.9883     0.9356     0.0527
 75 C      6.1560     6.0000    -0.1560     4.0120     3.6978     0.3142
 76 C      6.1731     6.0000    -0.1731     3.9935     3.6787     0.3148
 77 C      6.1699     6.0000    -0.1699     4.0156     3.6936     0.3220
 78 C      6.1788     6.0000    -0.1788     3.9858     3.6605     0.3252
 79 C      6.1506     6.0000    -0.1506     4.0125     3.6989     0.3136
 80 H      0.9254     1.0000     0.0746     0.9941     0.9445     0.0496
 81 H      0.9066     1.0000     0.0934     0.9817     0.9300     0.0517
 82 H      0.9269     1.0000     0.0731     0.9860     0.9334     0.0526
 83 H      0.9081     1.0000     0.0919     0.9832     0.9339     0.0493
 84 H      0.9126     1.0000     0.0874     0.9836     0.9300     0.0536
 85 H      0.9152     1.0000     0.0848     0.9896     0.9374     0.0522
 86 H      0.9145     1.0000     0.0855     0.9846     0.9314     0.0532
 87 H      0.9307     1.0000     0.0693     0.9906     0.9357     0.0549
 88 H      0.9235     1.0000     0.0765     0.9887     0.9369     0.0518
 89 H      0.9080     1.0000     0.0920     0.9836     0.9354     0.0482

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9237 B(  0-C ,  4-C ) :   0.9012 B(  0-C ,  5-H ) :   0.9445 
B(  0-C ,  6-H ) :   0.9575 B(  1-C ,  2-C ) :   0.9094 B(  1-C ,  7-H ) :   0.9455 
B(  1-C ,  8-H ) :   0.9504 B(  2-C ,  3-C ) :   0.9218 B(  2-C ,  9-H ) :   0.9473 
B(  2-C , 10-H ) :   0.9504 B(  3-C ,  4-C ) :   0.8944 B(  3-C , 11-H ) :   0.9455 
B(  3-C , 12-H ) :   0.9529 B(  4-C , 13-H ) :   0.9514 B(  4-C , 14-H ) :   0.9505 
B( 15-C , 16-C ) :   0.9324 B( 15-C , 19-C ) :   0.9025 B( 15-C , 20-H ) :   0.9515 
B( 15-C , 21-H ) :   0.9498 B( 16-C , 17-C ) :   0.9141 B( 16-C , 22-H ) :   0.9473 
B( 16-C , 23-H ) :   0.9422 B( 17-C , 18-C ) :   0.8744 B( 17-C , 24-H ) :   0.9531 
B( 17-C , 25-H ) :   0.9588 B( 18-C , 19-C ) :   0.9153 B( 18-C , 26-H ) :   0.9509 
B( 18-C , 27-H ) :   0.9602 B( 19-C , 28-H ) :   0.9560 B( 19-C , 29-H ) :   0.9529 
B( 30-C , 31-C ) :   0.9104 B( 30-C , 34-C ) :   0.9042 B( 30-C , 35-H ) :   0.9535 
B( 30-C , 36-H ) :   0.9571 B( 31-C , 32-C ) :   0.9065 B( 31-C , 37-H ) :   0.9521 
B( 31-C , 38-H ) :   0.9476 B( 32-C , 33-C ) :   0.9153 B( 32-C , 39-H ) :   0.9493 
B( 32-C , 40-H ) :   0.9541 B( 33-C , 34-C ) :   0.8889 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9487 B( 34-C , 43-H ) :   0.9545 B( 34-C , 44-H ) :   0.9526 
B( 45-C , 46-C ) :   0.9186 B( 45-C , 49-C ) :   0.9134 B( 45-C , 50-H ) :   0.9531 
B( 45-C , 51-H ) :   0.9562 B( 46-C , 47-C ) :   0.8926 B( 46-C , 52-H ) :   0.9448 
B( 46-C , 53-H ) :   0.9506 B( 47-C , 48-C ) :   0.9132 B( 47-C , 54-H ) :   0.9517 
B( 47-C , 55-H ) :   0.9422 B( 48-C , 49-C ) :   0.8948 B( 48-C , 56-H ) :   0.9527 
B( 48-C , 57-H ) :   0.9407 B( 49-C , 58-H ) :   0.9550 B( 49-C , 59-H ) :   0.9462 
B( 60-C , 61-C ) :   0.8849 B( 60-C , 64-C ) :   0.9058 B( 60-C , 65-H ) :   0.9531 
B( 60-C , 66-H ) :   0.9530 B( 61-C , 62-C ) :   0.9139 B( 61-C , 67-H ) :   0.9575 
B( 61-C , 68-H ) :   0.9491 B( 62-C , 63-C ) :   0.9209 B( 62-C , 69-H ) :   0.9423 
B( 62-C , 70-H ) :   0.9520 B( 63-C , 64-C ) :   0.8949 B( 63-C , 71-H ) :   0.9477 
B( 63-C , 72-H ) :   0.9552 B( 64-C , 73-H ) :   0.9426 B( 64-C , 74-H ) :   0.9590 
B( 75-C , 76-C ) :   0.9004 B( 75-C , 79-C ) :   0.9194 B( 75-C , 80-H ) :   0.9600 
B( 75-C , 81-H ) :   0.9461 B( 76-C , 77-C ) :   0.9113 B( 76-C , 82-H ) :   0.9590 
B( 76-C , 83-H ) :   0.9544 B( 77-C , 78-C ) :   0.9051 B( 77-C , 84-H ) :   0.9471 
B( 77-C , 85-H ) :   0.9484 B( 78-C , 79-C ) :   0.8986 B( 78-C , 86-H ) :   0.9445 
B( 78-C , 87-H ) :   0.9557 B( 79-C , 88-H ) :   0.9544 B( 79-C , 89-H ) :   0.9540 



                *******************************************
                * 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 :   -0.226635
   1 C :   -0.202229
   2 C :   -0.200176
   3 C :   -0.245478
   4 C :   -0.214387
   5 H :    0.116517
   6 H :    0.110466
   7 H :    0.108760
   8 H :    0.105830
   9 H :    0.112631
  10 H :    0.102891
  11 H :    0.115599
  12 H :    0.106780
  13 H :    0.110071
  14 H :    0.099631
  15 C :   -0.196332
  16 C :   -0.228254
  17 C :   -0.219792
  18 C :   -0.266812
  19 C :   -0.238293
  20 H :    0.114955
  21 H :    0.106164
  22 H :    0.108357
  23 H :    0.126422
  24 H :    0.112157
  25 H :    0.115291
  26 H :    0.115163
  27 H :    0.115295
  28 H :    0.115026
  29 H :    0.123910
  30 C :   -0.213026
  31 C :   -0.233930
  32 C :   -0.201790
  33 C :   -0.246831
  34 C :   -0.187042
  35 H :    0.110433
  36 H :    0.111071
  37 H :    0.113887
  38 H :    0.106914
  39 H :    0.109920
  40 H :    0.111912
  41 H :    0.110087
  42 H :    0.115476
  43 H :    0.091386
  44 H :    0.103219
  45 C :   -0.182300
  46 C :   -0.216129
  47 C :   -0.212138
  48 C :   -0.244905
  49 C :   -0.243826
  50 H :    0.079137
  51 H :    0.121292
  52 H :    0.111115
  53 H :    0.085433
  54 H :    0.116236
  55 H :    0.117178
  56 H :    0.117618
  57 H :    0.110618
  58 H :    0.112187
  59 H :    0.122964
  60 C :   -0.243655
  61 C :   -0.201051
  62 C :   -0.188928
  63 C :   -0.232847
  64 C :   -0.217657
  65 H :    0.098553
  66 H :    0.117492
  67 H :    0.094439
  68 H :    0.114423
  69 H :    0.116007
  70 H :    0.104314
  71 H :    0.118099
  72 H :    0.096316
  73 H :    0.118013
  74 H :    0.106666
  75 C :   -0.206364
  76 C :   -0.231228
  77 C :   -0.215040
  78 C :   -0.234499
  79 C :   -0.204564
  80 H :    0.101983
  81 H :    0.116154
  82 H :    0.103538
  83 H :    0.118700
  84 H :    0.111068
  85 H :    0.109349
  86 H :    0.112959
  87 H :    0.098055
  88 H :    0.102989
  89 H :    0.117019
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.264957
   1 C :   -0.255455
   2 C :   -0.282481
   3 C :   -0.259907
   4 C :   -0.254137
   5 H :    0.137172
   6 H :    0.126261
   7 H :    0.130927
   8 H :    0.133873
   9 H :    0.131853
  10 H :    0.136607
  11 H :    0.129828
  12 H :    0.135506
  13 H :    0.123698
  14 H :    0.136652
  15 C :   -0.250891
  16 C :   -0.256015
  17 C :   -0.267568
  18 C :   -0.304476
  19 C :   -0.262857
  20 H :    0.125850
  21 H :    0.139043
  22 H :    0.143318
  23 H :    0.123746
  24 H :    0.135877
  25 H :    0.127341
  26 H :    0.137000
  27 H :    0.130551
  28 H :    0.124460
  29 H :    0.131721
  30 C :   -0.248510
  31 C :   -0.249356
  32 C :   -0.265045
  33 C :   -0.279952
  34 C :   -0.272862
  35 H :    0.137572
  36 H :    0.119152
  37 H :    0.115001
  38 H :    0.138595
  39 H :    0.134937
  40 H :    0.138756
  41 H :    0.136008
  42 H :    0.134797
  43 H :    0.135737
  44 H :    0.124963
  45 C :   -0.263220
  46 C :   -0.269392
  47 C :   -0.259765
  48 C :   -0.259118
  49 C :   -0.256025
  50 H :    0.130070
  51 H :    0.125618
  52 H :    0.140788
  53 H :    0.143307
  54 H :    0.126232
  55 H :    0.140855
  56 H :    0.126099
  57 H :    0.132489
  58 H :    0.135380
  59 H :    0.122067
  60 C :   -0.276235
  61 C :   -0.283447
  62 C :   -0.259383
  63 C :   -0.274832
  64 C :   -0.254111
  65 H :    0.135444
  66 H :    0.127804
  67 H :    0.144011
  68 H :    0.132042
  69 H :    0.139705
  70 H :    0.136123
  71 H :    0.127645
  72 H :    0.140173
  73 H :    0.130134
  74 H :    0.135552
  75 C :   -0.248171
  76 C :   -0.276465
  77 C :   -0.254376
  78 C :   -0.266168
  79 C :   -0.257601
  80 H :    0.125017
  81 H :    0.135907
  82 H :    0.134268
  83 H :    0.121731
  84 H :    0.139048
  85 H :    0.128422
  86 H :    0.128265
  87 H :    0.137017
  88 H :    0.133281
  89 H :    0.121482

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774266  s :     2.774266
      pz      :     1.017708  p :     3.030879
      px      :     1.016219
      py      :     0.996951
      dz2     :     0.107913  d :     0.413634
      dxz     :     0.058111
      dyz     :     0.054982
      dx2y2   :     0.080499
      dxy     :     0.112130
      f0      :     0.005871  f :     0.046178
      f+1     :     0.005195
      f-1     :     0.003597
      f+2     :     0.008164
      f-2     :     0.007890
      f+3     :     0.007119
      f-3     :     0.008341
  1 C s       :     2.786297  s :     2.786297
      pz      :     1.018899  p :     3.015163
      px      :     1.007204
      py      :     0.989060
      dz2     :     0.045773  d :     0.408964
      dxz     :     0.100411
      dyz     :     0.078212
      dx2y2   :     0.093427
      dxy     :     0.091141
      f0      :     0.003718  f :     0.045030
      f+1     :     0.005283
      f-1     :     0.006961
      f+2     :     0.005462
      f-2     :     0.005274
      f+3     :     0.010413
      f-3     :     0.007920
  2 C s       :     2.771608  s :     2.771608
      pz      :     1.016575  p :     3.026501
      px      :     1.008875
      py      :     1.001051
      dz2     :     0.052628  d :     0.435503
      dxz     :     0.085859
      dyz     :     0.103822
      dx2y2   :     0.096654
      dxy     :     0.096540
      f0      :     0.003853  f :     0.048869
      f+1     :     0.008346
      f-1     :     0.005631
      f+2     :     0.005477
      f-2     :     0.006286
      f+3     :     0.010359
      f-3     :     0.008917
  3 C s       :     2.795862  s :     2.795862
      pz      :     1.020190  p :     3.016505
      px      :     1.008321
      py      :     0.987994
      dz2     :     0.104290  d :     0.403711
      dxz     :     0.037418
      dyz     :     0.071915
      dx2y2   :     0.111532
      dxy     :     0.078555
      f0      :     0.005438  f :     0.043829
      f+1     :     0.002652
      f-1     :     0.005298
      f+2     :     0.008038
      f-2     :     0.007940
      f+3     :     0.007566
      f-3     :     0.006896
  4 C s       :     2.786059  s :     2.786059
      pz      :     1.033068  p :     3.031636
      px      :     1.013042
      py      :     0.985525
      dz2     :     0.050203  d :     0.393350
      dxz     :     0.075766
      dyz     :     0.092868
      dx2y2   :     0.089182
      dxy     :     0.085331
      f0      :     0.004945  f :     0.043092
      f+1     :     0.006140
      f-1     :     0.005208
      f+2     :     0.005743
      f-2     :     0.005114
      f+3     :     0.006583
      f-3     :     0.009359
  5 H s       :     0.801163  s :     0.801163
      pz      :     0.035301  p :     0.061665
      px      :     0.012864
      py      :     0.013500
  6 H s       :     0.801663  s :     0.801663
      pz      :     0.018658  p :     0.072076
      px      :     0.027705
      py      :     0.025713
  7 H s       :     0.804560  s :     0.804560
      pz      :     0.026389  p :     0.064513
      px      :     0.024519
      py      :     0.013605
  8 H s       :     0.802212  s :     0.802212
      pz      :     0.028574  p :     0.063915
      px      :     0.016139
      py      :     0.019202
  9 H s       :     0.801929  s :     0.801929
      pz      :     0.024244  p :     0.066218
      px      :     0.015673
      py      :     0.026301
 10 H s       :     0.799974  s :     0.799974
      pz      :     0.028146  p :     0.063419
      px      :     0.018153
      py      :     0.017120
 11 H s       :     0.807159  s :     0.807159
      pz      :     0.036470  p :     0.063013
      px      :     0.013599
      py      :     0.012944
 12 H s       :     0.804589  s :     0.804589
      pz      :     0.014643  p :     0.059906
      px      :     0.031864
      py      :     0.013399
 13 H s       :     0.806309  s :     0.806309
      pz      :     0.026659  p :     0.069993
      px      :     0.016048
      py      :     0.027286
 14 H s       :     0.798545  s :     0.798545
      pz      :     0.020371  p :     0.064804
      px      :     0.027755
      py      :     0.016678
 15 C s       :     2.783431  s :     2.783431
      pz      :     1.008159  p :     3.022066
      px      :     1.008467
      py      :     1.005440
      dz2     :     0.077886  d :     0.400569
      dxz     :     0.071398
      dyz     :     0.102877
      dx2y2   :     0.059265
      dxy     :     0.089144
      f0      :     0.008202  f :     0.044825
      f+1     :     0.006368
      f-1     :     0.006568
      f+2     :     0.005851
      f-2     :     0.006464
      f+3     :     0.005492
      f-3     :     0.005880
 16 C s       :     2.786366  s :     2.786366
      pz      :     0.995181  p :     3.026650
      px      :     1.014689
      py      :     1.016780
      dz2     :     0.109250  d :     0.398155
      dxz     :     0.072585
      dyz     :     0.085095
      dx2y2   :     0.093549
      dxy     :     0.037677
      f0      :     0.007037  f :     0.044843
      f+1     :     0.007332
      f-1     :     0.008662
      f+2     :     0.005852
      f-2     :     0.008574
      f+3     :     0.004552
      f-3     :     0.002835
 17 C s       :     2.773827  s :     2.773827
      pz      :     0.984005  p :     3.025823
      px      :     1.022719
      py      :     1.019100
      dz2     :     0.068805  d :     0.420861
      dxz     :     0.101031
      dyz     :     0.102522
      dx2y2   :     0.070478
      dxy     :     0.078024
      f0      :     0.007055  f :     0.047057
      f+1     :     0.006898
      f-1     :     0.007828
      f+2     :     0.005525
      f-2     :     0.007070
      f+3     :     0.004610
      f-3     :     0.008070
 18 C s       :     2.749291  s :     2.749291
      pz      :     1.010469  p :     3.035295
      px      :     1.019074
      py      :     1.005752
      dz2     :     0.106314  d :     0.465963
      dxz     :     0.103331
      dyz     :     0.101054
      dx2y2   :     0.107633
      dxy     :     0.047631
      f0      :     0.007951  f :     0.053928
      f+1     :     0.009993
      f-1     :     0.012234
      f+2     :     0.007627
      f-2     :     0.005377
      f+3     :     0.005764
      f-3     :     0.004981
 19 C s       :     2.762685  s :     2.762685
      pz      :     1.014553  p :     3.029366
      px      :     1.004784
      py      :     1.010029
      dz2     :     0.093050  d :     0.422042
      dxz     :     0.092026
      dyz     :     0.097995
      dx2y2   :     0.083019
      dxy     :     0.055951
      f0      :     0.008589  f :     0.048764
      f+1     :     0.010914
      f-1     :     0.009018
      f+2     :     0.005383
      f-2     :     0.004751
      f+3     :     0.004431
      f-3     :     0.005677
 20 H s       :     0.805028  s :     0.805028
      pz      :     0.027756  p :     0.069121
      px      :     0.016950
      py      :     0.024415
 21 H s       :     0.799835  s :     0.799835
      pz      :     0.014258  p :     0.061122
      px      :     0.025937
      py      :     0.020927
 22 H s       :     0.795547  s :     0.795547
      pz      :     0.013912  p :     0.061136
      px      :     0.034081
      py      :     0.013143
 23 H s       :     0.807270  s :     0.807270
      pz      :     0.014898  p :     0.068984
      px      :     0.017089
      py      :     0.036997
 24 H s       :     0.800776  s :     0.800776
      pz      :     0.019011  p :     0.063347
      px      :     0.026147
      py      :     0.018189
 25 H s       :     0.805554  s :     0.805554
      pz      :     0.027136  p :     0.067105
      px      :     0.019554
      py      :     0.020414
 26 H s       :     0.801188  s :     0.801188
      pz      :     0.014744  p :     0.061812
      px      :     0.015042
      py      :     0.032026
 27 H s       :     0.798532  s :     0.798532
      pz      :     0.019114  p :     0.070917
      px      :     0.034562
      py      :     0.017241
 28 H s       :     0.804133  s :     0.804133
      pz      :     0.019655  p :     0.071407
      px      :     0.016897
      py      :     0.034856
 29 H s       :     0.800614  s :     0.800614
      pz      :     0.016728  p :     0.067665
      px      :     0.032852
      py      :     0.018085
 30 C s       :     2.776122  s :     2.776122
      pz      :     1.004121  p :     3.025698
      px      :     1.013810
      py      :     1.007768
      dz2     :     0.079161  d :     0.401551
      dxz     :     0.072756
      dyz     :     0.103024
      dx2y2   :     0.073738
      dxy     :     0.072872
      f0      :     0.008396  f :     0.045138
      f+1     :     0.007419
      f-1     :     0.005683
      f+2     :     0.005419
      f-2     :     0.006751
      f+3     :     0.004401
      f-3     :     0.007069
 31 C s       :     2.791168  s :     2.791168
      pz      :     0.998123  p :     3.023371
      px      :     1.003808
      py      :     1.021441
      dz2     :     0.084641  d :     0.391518
      dxz     :     0.100241
      dyz     :     0.051384
      dx2y2   :     0.075754
      dxy     :     0.079499
      f0      :     0.006262  f :     0.043299
      f+1     :     0.005987
      f-1     :     0.007320
      f+2     :     0.005329
      f-2     :     0.006622
      f+3     :     0.007340
      f-3     :     0.004439
 32 C s       :     2.782990  s :     2.782990
      pz      :     1.000957  p :     3.019817
      px      :     1.006059
      py      :     1.012801
      dz2     :     0.091319  d :     0.416063
      dxz     :     0.083009
      dyz     :     0.094401
      dx2y2   :     0.079611
      dxy     :     0.067723
      f0      :     0.008885  f :     0.046176
      f+1     :     0.007707
      f-1     :     0.005154
      f+2     :     0.007892
      f-2     :     0.006281
      f+3     :     0.003688
      f-3     :     0.006569
 33 C s       :     2.770205  s :     2.770205
      pz      :     0.999284  p :     3.026176
      px      :     1.011432
      py      :     1.015460
      dz2     :     0.083506  d :     0.433839
      dxz     :     0.098036
      dyz     :     0.083672
      dx2y2   :     0.071283
      dxy     :     0.097341
      f0      :     0.005055  f :     0.049732
      f+1     :     0.009907
      f-1     :     0.006725
      f+2     :     0.007563
      f-2     :     0.006904
      f+3     :     0.008635
      f-3     :     0.004942
 34 C s       :     2.764677  s :     2.764677
      pz      :     1.003148  p :     3.028350
      px      :     1.007048
      py      :     1.018153
      dz2     :     0.101774  d :     0.430315
      dxz     :     0.111531
      dyz     :     0.072535
      dx2y2   :     0.100541
      dxy     :     0.043933
      f0      :     0.008246  f :     0.049521
      f+1     :     0.008057
      f-1     :     0.008164
      f+2     :     0.006233
      f-2     :     0.009016
      f+3     :     0.003625
      f-3     :     0.006180
 35 H s       :     0.799958  s :     0.799958
      pz      :     0.023342  p :     0.062469
      px      :     0.015435
      py      :     0.023692
 36 H s       :     0.805057  s :     0.805057
      pz      :     0.019029  p :     0.075791
      px      :     0.035982
      py      :     0.020780
 37 H s       :     0.810690  s :     0.810690
      pz      :     0.017013  p :     0.074308
      px      :     0.021296
      py      :     0.036000
 38 H s       :     0.804271  s :     0.804271
      pz      :     0.024380  p :     0.057134
      px      :     0.021020
      py      :     0.011734
 39 H s       :     0.801029  s :     0.801029
      pz      :     0.018661  p :     0.064034
      px      :     0.014292
      py      :     0.031081
 40 H s       :     0.799279  s :     0.799279
      pz      :     0.015188  p :     0.061964
      px      :     0.030412
      py      :     0.016364
 41 H s       :     0.802027  s :     0.802027
      pz      :     0.027864  p :     0.061965
      px      :     0.017288
      py      :     0.016813
 42 H s       :     0.800043  s :     0.800043
      pz      :     0.016397  p :     0.065161
      px      :     0.021722
      py      :     0.027042
 43 H s       :     0.799760  s :     0.799760
      pz      :     0.020024  p :     0.064503
      px      :     0.029076
      py      :     0.015403
 44 H s       :     0.803106  s :     0.803106
      pz      :     0.016614  p :     0.071931
      px      :     0.017145
      py      :     0.038172
 45 C s       :     2.771703  s :     2.771703
      pz      :     1.030946  p :     3.037132
      px      :     1.001201
      py      :     1.004986
      dz2     :     0.047811  d :     0.408775
      dxz     :     0.079569
      dyz     :     0.100977
      dx2y2   :     0.098647
      dxy     :     0.081770
      f0      :     0.003855  f :     0.045610
      f+1     :     0.005526
      f-1     :     0.007207
      f+2     :     0.007439
      f-2     :     0.004528
      f+3     :     0.009066
      f-3     :     0.007990
 46 C s       :     2.796256  s :     2.796256
      pz      :     1.019887  p :     3.021678
      px      :     0.996033
      py      :     1.005759
      dz2     :     0.074122  d :     0.407817
      dxz     :     0.066797
      dyz     :     0.064144
      dx2y2   :     0.092787
      dxy     :     0.109968
      f0      :     0.006064  f :     0.043640
      f+1     :     0.003132
      f-1     :     0.003642
      f+2     :     0.007108
      f-2     :     0.006857
      f+3     :     0.009322
      f-3     :     0.007515
 47 C s       :     2.802885  s :     2.802885
      pz      :     1.025481  p :     3.027408
      px      :     1.002875
      py      :     0.999053
      dz2     :     0.063396  d :     0.388048
      dxz     :     0.091453
      dyz     :     0.067828
      dx2y2   :     0.094645
      dxy     :     0.070726
      f0      :     0.004494  f :     0.041424
      f+1     :     0.007682
      f-1     :     0.004131
      f+2     :     0.006106
      f-2     :     0.005011
      f+3     :     0.006800
      f-3     :     0.007200
 48 C s       :     2.813922  s :     2.813922
      pz      :     1.019900  p :     3.021358
      px      :     1.011442
      py      :     0.990017
      dz2     :     0.095629  d :     0.383901
      dxz     :     0.034577
      dyz     :     0.081270
      dx2y2   :     0.101618
      dxy     :     0.070807
      f0      :     0.004647  f :     0.039937
      f+1     :     0.003465
      f-1     :     0.006072
      f+2     :     0.006111
      f-2     :     0.006617
      f+3     :     0.007044
      f-3     :     0.005981
 49 C s       :     2.793819  s :     2.793819
      pz      :     1.040157  p :     3.032079
      px      :     0.998214
      py      :     0.993709
      dz2     :     0.050934  d :     0.389191
      dxz     :     0.071267
      dyz     :     0.086451
      dx2y2   :     0.082308
      dxy     :     0.098232
      f0      :     0.003617  f :     0.040936
      f+1     :     0.005784
      f-1     :     0.005163
      f+2     :     0.004548
      f-2     :     0.006257
      f+3     :     0.006571
      f-3     :     0.008996
 50 H s       :     0.801383  s :     0.801383
      pz      :     0.024780  p :     0.068546
      px      :     0.027624
      py      :     0.016142
 51 H s       :     0.803200  s :     0.803200
      pz      :     0.030334  p :     0.071183
      px      :     0.016644
      py      :     0.024204
 52 H s       :     0.800648  s :     0.800648
      pz      :     0.032909  p :     0.058563
      px      :     0.013453
      py      :     0.012201
 53 H s       :     0.795835  s :     0.795835
      pz      :     0.018042  p :     0.060858
      px      :     0.025493
      py      :     0.017324
 54 H s       :     0.804372  s :     0.804372
      pz      :     0.031500  p :     0.069396
      px      :     0.022133
      py      :     0.015764
 55 H s       :     0.802799  s :     0.802799
      pz      :     0.016704  p :     0.056346
      px      :     0.011113
      py      :     0.028529
 56 H s       :     0.808330  s :     0.808330
      pz      :     0.015515  p :     0.065571
      px      :     0.036182
      py      :     0.013874
 57 H s       :     0.810605  s :     0.810605
      pz      :     0.032003  p :     0.056906
      px      :     0.011495
      py      :     0.013408
 58 H s       :     0.799105  s :     0.799105
      pz      :     0.020652  p :     0.065516
      px      :     0.025381
      py      :     0.019483
 59 H s       :     0.808620  s :     0.808620
      pz      :     0.031493  p :     0.069312
      px      :     0.014765
      py      :     0.023054
 60 C s       :     2.779036  s :     2.779036
      pz      :     1.023155  p :     3.019011
      px      :     1.007060
      py      :     0.988796
      dz2     :     0.064528  d :     0.429675
      dxz     :     0.074401
      dyz     :     0.097634
      dx2y2   :     0.087729
      dxy     :     0.105383
      f0      :     0.003855  f :     0.048513
      f+1     :     0.009546
      f-1     :     0.004829
      f+2     :     0.005175
      f-2     :     0.006790
      f+3     :     0.011120
      f-3     :     0.007197
 61 C s       :     2.767322  s :     2.767322
      pz      :     1.020131  p :     3.021025
      px      :     1.009090
      py      :     0.991805
      dz2     :     0.089226  d :     0.443825
      dxz     :     0.050659
      dyz     :     0.086251
      dx2y2   :     0.111313
      dxy     :     0.106375
      f0      :     0.005811  f :     0.051275
      f+1     :     0.005110
      f-1     :     0.006679
      f+2     :     0.008166
      f-2     :     0.006252
      f+3     :     0.010921
      f-3     :     0.008337
 62 C s       :     2.774058  s :     2.774058
      pz      :     1.015803  p :     3.021578
      px      :     1.002011
      py      :     1.003764
      dz2     :     0.052608  d :     0.416273
      dxz     :     0.088485
      dyz     :     0.080676
      dx2y2   :     0.097443
      dxy     :     0.097061
      f0      :     0.005301  f :     0.047474
      f+1     :     0.005809
      f-1     :     0.004664
      f+2     :     0.007059
      f-2     :     0.004851
      f+3     :     0.009846
      f-3     :     0.009944
 63 C s       :     2.778275  s :     2.778275
      pz      :     1.027740  p :     3.023853
      px      :     1.002756
      py      :     0.993356
      dz2     :     0.044434  d :     0.425241
      dxz     :     0.091030
      dyz     :     0.091473
      dx2y2   :     0.106109
      dxy     :     0.092195
      f0      :     0.003748  f :     0.047463
      f+1     :     0.006007
      f-1     :     0.006559
      f+2     :     0.007094
      f-2     :     0.004314
      f+3     :     0.008069
      f-3     :     0.011672
 64 C s       :     2.787003  s :     2.787003
      pz      :     1.029461  p :     3.022065
      px      :     1.000743
      py      :     0.991861
      dz2     :     0.097209  d :     0.400440
      dxz     :     0.035007
      dyz     :     0.070844
      dx2y2   :     0.106692
      dxy     :     0.090688
      f0      :     0.006105  f :     0.044602
      f+1     :     0.002973
      f-1     :     0.005648
      f+2     :     0.005980
      f-2     :     0.007803
      f+3     :     0.007546
      f-3     :     0.008547
 65 H s       :     0.803016  s :     0.803016
      pz      :     0.028302  p :     0.061540
      px      :     0.016498
      py      :     0.016740
 66 H s       :     0.807119  s :     0.807119
      pz      :     0.021695  p :     0.065077
      px      :     0.016054
      py      :     0.027327
 67 H s       :     0.790918  s :     0.790918
      pz      :     0.032867  p :     0.065070
      px      :     0.015620
      py      :     0.016583
 68 H s       :     0.802813  s :     0.802813
      pz      :     0.017804  p :     0.065144
      px      :     0.030433
      py      :     0.016907
 69 H s       :     0.797362  s :     0.797362
      pz      :     0.031364  p :     0.062933
      px      :     0.014933
      py      :     0.016637
 70 H s       :     0.796049  s :     0.796049
      pz      :     0.028569  p :     0.067828
      px      :     0.021340
      py      :     0.017919
 71 H s       :     0.802830  s :     0.802830
      pz      :     0.026219  p :     0.069524
      px      :     0.025738
      py      :     0.017567
 72 H s       :     0.802401  s :     0.802401
      pz      :     0.022764  p :     0.057426
      px      :     0.011800
      py      :     0.022862
 73 H s       :     0.805852  s :     0.805852
      pz      :     0.015325  p :     0.064014
      px      :     0.034510
      py      :     0.014179
 74 H s       :     0.797234  s :     0.797234
      pz      :     0.036411  p :     0.067214
      px      :     0.014729
      py      :     0.016073
 75 C s       :     2.772557  s :     2.772557
      pz      :     1.031344  p :     3.023019
      px      :     1.005935
      py      :     0.985739
      dz2     :     0.072691  d :     0.405788
      dxz     :     0.066540
      dyz     :     0.068849
      dx2y2   :     0.093115
      dxy     :     0.104592
      f0      :     0.007419  f :     0.046808
      f+1     :     0.004082
      f-1     :     0.003670
      f+2     :     0.006667
      f-2     :     0.006490
      f+3     :     0.009015
      f-3     :     0.009465
 76 C s       :     2.758855  s :     2.758855
      pz      :     1.038578  p :     3.037012
      px      :     1.009156
      py      :     0.989278
      dz2     :     0.048572  d :     0.431887
      dxz     :     0.084494
      dyz     :     0.104016
      dx2y2   :     0.101518
      dxy     :     0.093287
      f0      :     0.003820  f :     0.048711
      f+1     :     0.007003
      f-1     :     0.006777
      f+2     :     0.007712
      f-2     :     0.005376
      f+3     :     0.006963
      f-3     :     0.011061
 77 C s       :     2.789846  s :     2.789846
      pz      :     1.018543  p :     3.018547
      px      :     1.005087
      py      :     0.994917
      dz2     :     0.100460  d :     0.401627
      dxz     :     0.037707
      dyz     :     0.070594
      dx2y2   :     0.101714
      dxy     :     0.091152
      f0      :     0.005927  f :     0.044357
      f+1     :     0.002501
      f-1     :     0.005417
      f+2     :     0.006538
      f-2     :     0.008101
      f+3     :     0.007106
      f-3     :     0.008768
 78 C s       :     2.789218  s :     2.789218
      pz      :     1.021632  p :     3.021127
      px      :     1.004711
      py      :     0.994784
      dz2     :     0.046298  d :     0.410302
      dxz     :     0.077198
      dyz     :     0.102317
      dx2y2   :     0.085270
      dxy     :     0.099219
      f0      :     0.003278  f :     0.045521
      f+1     :     0.008433
      f-1     :     0.005152
      f+2     :     0.004270
      f-2     :     0.006604
      f+3     :     0.010188
      f-3     :     0.007596
 79 C s       :     2.768002  s :     2.768002
      pz      :     1.031043  p :     3.030428
      px      :     1.011463
      py      :     0.987922
      dz2     :     0.055070  d :     0.412277
      dxz     :     0.083057
      dyz     :     0.083918
      dx2y2   :     0.101266
      dxy     :     0.088966
      f0      :     0.004028  f :     0.046894
      f+1     :     0.005295
      f-1     :     0.006575
      f+2     :     0.008004
      f-2     :     0.005296
      f+3     :     0.010169
      f-3     :     0.007527
 80 H s       :     0.800445  s :     0.800445
      pz      :     0.037995  p :     0.074538
      px      :     0.017891
      py      :     0.018652
 81 H s       :     0.802012  s :     0.802012
      pz      :     0.019934  p :     0.062081
      px      :     0.021204
      py      :     0.020944
 82 H s       :     0.797361  s :     0.797361
      pz      :     0.026105  p :     0.068371
      px      :     0.016027
      py      :     0.026238
 83 H s       :     0.803162  s :     0.803162
      pz      :     0.029834  p :     0.075107
      px      :     0.022432
      py      :     0.022841
 84 H s       :     0.801072  s :     0.801072
      pz      :     0.034670  p :     0.059881
      px      :     0.012531
      py      :     0.012679
 85 H s       :     0.805941  s :     0.805941
      pz      :     0.016639  p :     0.065637
      px      :     0.033507
      py      :     0.015490
 86 H s       :     0.808026  s :     0.808026
      pz      :     0.026461  p :     0.063709
      px      :     0.014476
      py      :     0.022772
 87 H s       :     0.801489  s :     0.801489
      pz      :     0.024714  p :     0.061494
      px      :     0.017753
      py      :     0.019027
 88 H s       :     0.799434  s :     0.799434
      pz      :     0.024283  p :     0.067285
      px      :     0.027328
      py      :     0.015675
 89 H s       :     0.804579  s :     0.804579
      pz      :     0.033793  p :     0.073940
      px      :     0.018707
      py      :     0.021440


                      *****************************
                      * 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      6.2266     6.0000    -0.2266     4.0180     3.7041     0.3139
  1 C      6.2022     6.0000    -0.2022     3.9837     3.6674     0.3163
  2 C      6.2002     6.0000    -0.2002     3.9817     3.6718     0.3099
  3 C      6.2455     6.0000    -0.2455     4.0056     3.6804     0.3252
  4 C      6.2144     6.0000    -0.2144     3.9726     3.6536     0.3189
  5 H      0.8835     1.0000     0.1165     0.9740     0.9224     0.0516
  6 H      0.8895     1.0000     0.1105     0.9810     0.9321     0.0489
  7 H      0.8912     1.0000     0.1088     0.9787     0.9279     0.0508
  8 H      0.8942     1.0000     0.1058     0.9805     0.9291     0.0514
  9 H      0.8874     1.0000     0.1126     0.9797     0.9298     0.0499
 10 H      0.8971     1.0000     0.1029     0.9772     0.9258     0.0514
 11 H      0.8844     1.0000     0.1156     0.9756     0.9241     0.0515
 12 H      0.8932     1.0000     0.1068     0.9738     0.9201     0.0537
 13 H      0.8899     1.0000     0.1101     0.9779     0.9279     0.0499
 14 H      0.9004     1.0000     0.0996     0.9869     0.9336     0.0533
 15 C      6.1963     6.0000    -0.1963     3.9858     3.6685     0.3173
 16 C      6.2283     6.0000    -0.2283     4.0185     3.6981     0.3203
 17 C      6.2198     6.0000    -0.2198     3.9568     3.6366     0.3203
 18 C      6.2668     6.0000    -0.2668     3.9670     3.6513     0.3157
 19 C      6.2383     6.0000    -0.2383     3.9841     3.6690     0.3152
 20 H      0.8850     1.0000     0.1150     0.9848     0.9358     0.0490
 21 H      0.8938     1.0000     0.1062     0.9820     0.9285     0.0535
 22 H      0.8916     1.0000     0.1084     0.9745     0.9218     0.0528
 23 H      0.8736     1.0000     0.1264     0.9768     0.9281     0.0487
 24 H      0.8878     1.0000     0.1122     0.9690     0.9167     0.0522
 25 H      0.8847     1.0000     0.1153     0.9857     0.9349     0.0508
 26 H      0.8848     1.0000     0.1152     0.9672     0.9149     0.0522
 27 H      0.8847     1.0000     0.1153     0.9718     0.9220     0.0498
 28 H      0.8850     1.0000     0.1150     0.9773     0.9293     0.0480
 29 H      0.8761     1.0000     0.1239     0.9714     0.9223     0.0490
 30 C      6.2130     6.0000    -0.2130     3.9961     3.6836     0.3125
 31 C      6.2339     6.0000    -0.2339     3.9922     3.6727     0.3194
 32 C      6.2018     6.0000    -0.2018     3.9886     3.6738     0.3148
 33 C      6.2468     6.0000    -0.2468     3.9761     3.6607     0.3154
 34 C      6.1870     6.0000    -0.1870     3.9415     3.6309     0.3106
 35 H      0.8896     1.0000     0.1104     0.9765     0.9251     0.0514
 36 H      0.8889     1.0000     0.1111     0.9834     0.9362     0.0472
 37 H      0.8861     1.0000     0.1139     0.9789     0.9312     0.0478
 38 H      0.8931     1.0000     0.1069     0.9774     0.9234     0.0540
 39 H      0.8901     1.0000     0.1099     0.9799     0.9286     0.0513
 40 H      0.8881     1.0000     0.1119     0.9765     0.9247     0.0518
 41 H      0.8899     1.0000     0.1101     0.9751     0.9230     0.0520
 42 H      0.8845     1.0000     0.1155     0.9757     0.9250     0.0507
 43 H      0.9086     1.0000     0.0914     0.9929     0.9403     0.0526
 44 H      0.8968     1.0000     0.1032     0.9848     0.9351     0.0497
 45 C      6.1823     6.0000    -0.1823     4.0270     3.7163     0.3107
 46 C      6.2161     6.0000    -0.2161     3.9825     3.6574     0.3251
 47 C      6.2121     6.0000    -0.2121     3.9909     3.6681     0.3228
 48 C      6.2449     6.0000    -0.2449     3.9841     3.6546     0.3295
 49 C      6.2438     6.0000    -0.2438     3.9850     3.6601     0.3249
 50 H      0.9209     1.0000     0.0791     0.9915     0.9374     0.0541
 51 H      0.8787     1.0000     0.1213     0.9750     0.9273     0.0477
 52 H      0.8889     1.0000     0.1111     0.9744     0.9197     0.0547
 53 H      0.9146     1.0000     0.0854     1.0017     0.9459     0.0558
 54 H      0.8838     1.0000     0.1162     0.9777     0.9281     0.0496
 55 H      0.8828     1.0000     0.1172     0.9768     0.9224     0.0544
 56 H      0.8824     1.0000     0.1176     0.9747     0.9234     0.0513
 57 H      0.8894     1.0000     0.1106     0.9734     0.9185     0.0549
 58 H      0.8878     1.0000     0.1122     0.9735     0.9210     0.0524
 59 H      0.8770     1.0000     0.1230     0.9731     0.9234     0.0497
 60 C      6.2437     6.0000    -0.2437     3.9699     3.6509     0.3190
 61 C      6.2011     6.0000    -0.2011     3.9436     3.6329     0.3108
 62 C      6.1889     6.0000    -0.1889     4.0138     3.7051     0.3088
 63 C      6.2328     6.0000    -0.2328     3.9935     3.6760     0.3175
 64 C      6.2177     6.0000    -0.2177     3.9731     3.6543     0.3188
 65 H      0.9014     1.0000     0.0986     0.9752     0.9216     0.0536
 66 H      0.8825     1.0000     0.1175     0.9753     0.9251     0.0502
 67 H      0.9056     1.0000     0.0944     0.9782     0.9250     0.0532
 68 H      0.8856     1.0000     0.1144     0.9773     0.9275     0.0497
 69 H      0.8840     1.0000     0.1160     0.9800     0.9297     0.0503
 70 H      0.8957     1.0000     0.1043     0.9821     0.9323     0.0498
 71 H      0.8819     1.0000     0.1181     0.9764     0.9268     0.0496
 72 H      0.9037     1.0000     0.0963     0.9782     0.9233     0.0549
 73 H      0.8820     1.0000     0.1180     0.9822     0.9321     0.0501
 74 H      0.8933     1.0000     0.1067     0.9790     0.9275     0.0515
 75 C      6.2064     6.0000    -0.2064     3.9881     3.6776     0.3105
 76 C      6.2312     6.0000    -0.2312     3.9792     3.6683     0.3109
 77 C      6.2150     6.0000    -0.2150     3.9939     3.6760     0.3179
 78 C      6.2345     6.0000    -0.2345     3.9745     3.6534     0.3210
 79 C      6.2046     6.0000    -0.2046     3.9896     3.6798     0.3098
 80 H      0.8980     1.0000     0.1020     0.9849     0.9364     0.0485
 81 H      0.8838     1.0000     0.1162     0.9753     0.9245     0.0508
 82 H      0.8965     1.0000     0.1035     0.9742     0.9228     0.0514
 83 H      0.8813     1.0000     0.1187     0.9760     0.9278     0.0482
 84 H      0.8889     1.0000     0.1111     0.9761     0.9234     0.0527
 85 H      0.8907     1.0000     0.1093     0.9831     0.9319     0.0511
 86 H      0.8870     1.0000     0.1130     0.9782     0.9262     0.0520
 87 H      0.9019     1.0000     0.0981     0.9806     0.9269     0.0537
 88 H      0.8970     1.0000     0.1030     0.9795     0.9287     0.0508
 89 H      0.8830     1.0000     0.1170     0.9776     0.9305     0.0471

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9299 B(  0-C ,  4-C ) :   0.9190 B(  0-C ,  5-H ) :   0.9312 
B(  0-C ,  6-H ) :   0.9454 B(  1-C ,  2-C ) :   0.9160 B(  1-C ,  7-H ) :   0.9332 
B(  1-C ,  8-H ) :   0.9366 B(  2-C ,  3-C ) :   0.9316 B(  2-C ,  9-H ) :   0.9344 
B(  2-C , 10-H ) :   0.9373 B(  3-C ,  4-C ) :   0.9024 B(  3-C , 11-H ) :   0.9318 
B(  3-C , 12-H ) :   0.9376 B(  4-C , 13-H ) :   0.9412 B(  4-C , 14-H ) :   0.9350 
B( 15-C , 16-C ) :   0.9393 B( 15-C , 19-C ) :   0.9052 B( 15-C , 20-H ) :   0.9398 
B( 15-C , 21-H ) :   0.9367 B( 16-C , 17-C ) :   0.9174 B( 16-C , 22-H ) :   0.9345 
B( 16-C , 23-H ) :   0.9321 B( 17-C , 18-C ) :   0.8917 B( 17-C , 24-H ) :   0.9382 
B( 17-C , 25-H ) :   0.9428 B( 18-C , 19-C ) :   0.9151 B( 18-C , 26-H ) :   0.9358 
B( 18-C , 27-H ) :   0.9476 B( 19-C , 28-H ) :   0.9442 B( 19-C , 29-H ) :   0.9395 
B( 30-C , 31-C ) :   0.9144 B( 30-C , 34-C ) :   0.9123 B( 30-C , 35-H ) :   0.9384 
B( 30-C , 36-H ) :   0.9483 B( 31-C , 32-C ) :   0.9148 B( 31-C , 37-H ) :   0.9425 
B( 31-C , 38-H ) :   0.9333 B( 32-C , 33-C ) :   0.9259 B( 32-C , 39-H ) :   0.9365 
B( 32-C , 40-H ) :   0.9397 B( 33-C , 34-C ) :   0.8947 B( 33-C , 41-H ) :   0.9370 
B( 33-C , 42-H ) :   0.9357 B( 34-C , 43-H ) :   0.9401 B( 34-C , 44-H ) :   0.9426 
B( 45-C , 46-C ) :   0.9277 B( 45-C , 49-C ) :   0.9228 B( 45-C , 50-H ) :   0.9405 
B( 45-C , 51-H ) :   0.9423 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9300 
B( 46-C , 53-H ) :   0.9361 B( 47-C , 48-C ) :   0.9208 B( 47-C , 54-H ) :   0.9403 
B( 47-C , 55-H ) :   0.9274 B( 48-C , 49-C ) :   0.9046 B( 48-C , 56-H ) :   0.9400 
B( 48-C , 57-H ) :   0.9267 B( 49-C , 58-H ) :   0.9395 B( 49-C , 59-H ) :   0.9333 
B( 60-C , 61-C ) :   0.8928 B( 60-C , 64-C ) :   0.9104 B( 60-C , 65-H ) :   0.9404 
B( 60-C , 66-H ) :   0.9402 B( 61-C , 62-C ) :   0.9226 B( 61-C , 67-H ) :   0.9404 
B( 61-C , 68-H ) :   0.9384 B( 62-C , 63-C ) :   0.9298 B( 62-C , 69-H ) :   0.9295 
B( 62-C , 70-H ) :   0.9413 B( 63-C , 64-C ) :   0.9064 B( 63-C , 71-H ) :   0.9343 
B( 63-C , 72-H ) :   0.9410 B( 64-C , 73-H ) :   0.9327 B( 64-C , 74-H ) :   0.9460 
B( 75-C , 76-C ) :   0.9077 B( 75-C , 79-C ) :   0.9212 B( 75-C , 80-H ) :   0.9495 
B( 75-C , 81-H ) :   0.9341 B( 76-C , 77-C ) :   0.9201 B( 76-C , 82-H ) :   0.9446 
B( 76-C , 83-H ) :   0.9436 B( 77-C , 78-C ) :   0.9118 B( 77-C , 84-H ) :   0.9340 
B( 77-C , 85-H ) :   0.9372 B( 78-C , 79-C ) :   0.9083 B( 78-C , 86-H ) :   0.9329 
B( 78-C , 87-H ) :   0.9415 B( 79-C , 88-H ) :   0.9406 B( 79-C , 89-H ) :   0.9455 



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

Total time                : 1721.324 sec
Integral trafo            :   17.171 sec (  1.0%)
FC preparation            :   38.475 sec (  2.2%)
I/O of integrals          :    0.553 sec (  0.0%)
K(i,j) Operators          :   99.345 sec (  5.8%)
T(i,j) pair energies      :    8.170 sec (  0.5%)
V-calculation             :    0.137 sec (  0.0%)
V**(-1/2)                 :    0.822 sec (  0.0%)
Gamma(ia|P)               :   91.807 sec (  5.3%)
Gamma-Trafo               :    6.778 sec (  0.4%)
D(virtual)                :    2.781 sec (  0.2%)
D(internal)               :  226.424 sec ( 13.2%)
W(virtual)                :    5.552 sec (  0.3%)
W(internal)               :  576.073 sec ( 33.5%)
L(virtual)                :   82.383 sec (  4.8%)
L(internal)               :    3.542 sec (  0.2%)
G(D)                      :   20.778 sec (  1.2%)
G(Z)                      :   21.625 sec (  1.3%)
Z-Vector Solution         :   52.972 sec (  3.1%)
3-Index Derivative        :  107.473 sec (  6.2%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   22.149 sec (  1.3%)
Separable Gradient (COSX) :  160.864 sec (  9.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.289523282 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00048492   0.02315898   0.01693750
  1:   0.00633463   0.00433467   0.00853661
  2:  -0.00623887   0.00231764   0.01021284
  3:   0.02943712  -0.02471706   0.00075358
  4:   0.03277296   0.02710216   0.00172100
  5:   0.00927187   0.00124365  -0.01449058
  6:  -0.02149361  -0.01823815  -0.00660395
  7:   0.00111296  -0.00421247   0.00444154
  8:  -0.00755389  -0.00474594  -0.00699864
  9:  -0.00109143   0.00505466  -0.00220932
 10:  -0.00155897  -0.00130762  -0.00321634
 11:  -0.00565316  -0.00357794   0.01164071
 12:  -0.01744671  -0.00551515  -0.00913252
 13:  -0.00614582  -0.00493831  -0.01568851
 14:  -0.01171057   0.00413686   0.00479995
 15:   0.00283800   0.03525113  -0.01158022
 16:   0.01653330   0.03163970  -0.02197968
 17:   0.03620750  -0.00434290  -0.01056657
 18:  -0.00979823   0.03559344  -0.02270839
 19:   0.00994864  -0.03536690   0.01369966
 20:  -0.00205839  -0.00434864   0.01320580
 21:  -0.01056567  -0.01546308   0.00074279
 22:  -0.01521329  -0.01932188   0.00550208
 23:   0.00060284  -0.01120308  -0.00010958
 24:  -0.00250067   0.00068020   0.00790666
 25:  -0.00840322  -0.01187065   0.00691723
 26:   0.01082347  -0.01206011  -0.00011866
 27:  -0.02458974  -0.00713397  -0.00755357
 28:   0.00315859   0.02132722   0.01876702
 29:  -0.00689194  -0.00353516   0.00773170
 30:   0.04759895   0.01479648   0.00306213
 31:   0.02087346   0.05316938  -0.01220513
 32:   0.01554918  -0.02017322  -0.01512314
 33:   0.00324769  -0.00303999   0.02168431
 34:  -0.01128656  -0.01576020   0.00569015
 35:  -0.00760686  -0.00699014   0.00581221
 36:  -0.03735375  -0.01675896  -0.01928049
 37:  -0.01348214  -0.03202963   0.00355165
 38:  -0.02226159  -0.00270214   0.02095384
 39:   0.00529427   0.00786133   0.00159844
 40:  -0.00910710  -0.00508513   0.01053890
 41:   0.01164857  -0.00270029  -0.00884276
 42:   0.00060816   0.00049194  -0.00079718
 43:  -0.00053334   0.00146686  -0.01355618
 44:  -0.00299182   0.02819963  -0.00426746
 45:  -0.01965881   0.00694082  -0.03508289
 46:   0.02043774   0.02198634   0.02121353
 47:   0.01101910   0.00489919  -0.03121190
 48:   0.02143257   0.00596585  -0.02379708
 49:  -0.03409562   0.01944081   0.01212077
 50:   0.00439728  -0.00032528  -0.00574363
 51:  -0.00104668  -0.00900828   0.02268315
 52:  -0.01493286   0.00749672  -0.02343328
 53:  -0.01655101  -0.01414126   0.00334892
 54:  -0.00665121   0.00380279   0.00994881
 55:   0.00203228  -0.02836341   0.02180393
 56:   0.00562134  -0.00565735   0.00085782
 57:   0.00671409  -0.01059221   0.03170808
 58:   0.01466279  -0.00372460   0.00979727
 59:   0.00792491   0.00192552  -0.01283302
 60:  -0.01610498  -0.00949470  -0.04932628
 61:  -0.00215929  -0.00772535   0.04013108
 62:   0.00093509  -0.01550336   0.01539424
 63:  -0.01121286   0.01754078  -0.03046122
 64:   0.01236347  -0.01378389  -0.00915240
 65:  -0.01613308   0.00575564   0.00435871
 66:  -0.00651992   0.00712694   0.00187015
 67:   0.02041513   0.00874956   0.00568704
 68:   0.00458816   0.00708802   0.00517735
 69:  -0.00039551   0.00599497  -0.01324448
 70:   0.00877823   0.01417334  -0.00328490
 71:   0.00704363   0.00747580   0.02437878
 72:  -0.00092882  -0.01904779   0.01750441
 73:   0.00796283   0.00168815  -0.00305154
 74:  -0.00883689  -0.00984679  -0.00658061
 75:  -0.00103303  -0.01848248   0.02100156
 76:   0.01211957   0.00557471   0.03477993
 77:   0.01205033  -0.01226678   0.01710940
 78:  -0.03100165  -0.00586239  -0.01643943
 79:   0.00254125   0.02606407   0.04750380
 80:   0.01006545   0.01625386  -0.03602467
 81:  -0.00085455  -0.01581283  -0.00814673
 82:   0.00353377   0.00528547   0.01681804
 83:  -0.02704897  -0.00357168  -0.03584049
 84:  -0.00402313  -0.00126725  -0.02081713
 85:  -0.00129623   0.00130346   0.00425778
 86:  -0.00443372   0.00875674  -0.00385852
 87:   0.00627288   0.00302446   0.01216989
 88:   0.01144608  -0.00169029   0.00206107
 89:   0.01050011  -0.00878666  -0.03440011

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.259874
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.289523281672
-------------------------   --------------------


                            ***************************************
                            *     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  = (30.687749, 44.856320 29.289148)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.35213       0.60158      -0.38678
Nuclear contribution   :     -0.24904      -0.57840       0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.10310       0.02318      -0.00118
                        -----------------------------------------
Magnitude (a.u.)       :      0.10568
Magnitude (Debye)      :      0.26861



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002663     0.002097     0.001447 
Rotational constants in MHz :    79.821044    62.864096    43.391717 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.067141     0.058326    -0.057074 
x,y,z [Debye]:     0.170660     0.148252    -0.145071 

 

                         *** 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  = (30.687749, 44.856320 29.289148)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.35150       0.60001      -0.38606
Nuclear contribution   :     -0.24904      -0.57840       0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.10247       0.02160      -0.00045
                        -----------------------------------------
Magnitude (a.u.)       :      0.10472
Magnitude (Debye)      :      0.26618



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002663     0.002097     0.001447 
Rotational constants in MHz :    79.821044    62.864096    43.391717 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.066000     0.059090    -0.055844 
x,y,z [Debye]:     0.167758     0.150195    -0.141944 

 

                           *** 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  = (30.687749, 44.856320 29.289148)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32038       0.56167      -0.38329
Nuclear contribution   :     -0.24904      -0.57840       0.38560
                        -----------------------------------------
Total Dipole Moment    :      0.07135      -0.01673       0.00231
                        -----------------------------------------
Magnitude (a.u.)       :      0.07332
Magnitude (Debye)      :      0.18636



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002663     0.002097     0.001447 
Rotational constants in MHz :    79.821044    62.864096    43.391717 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.023625     0.062319    -0.030555 
x,y,z [Debye]:     0.060049     0.158403    -0.077664 

 

Timings for individual modules:

Sum of individual times         ...     1952.408 sec (=  32.540 min)
GTO integral calculation        ...        5.540 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      221.931 sec (=   3.699 min)  11.4 %
MP2 module                      ...     1724.937 sec (=  28.749 min)  88.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 38 seconds 597 msec
