
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
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                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.41  23.39  14.84  #1
| 14>   C  18.77  22.1  15.47  #2
| 15>   C  17.29  22.37  15.73  #3
| 16>   C  17.16  23.91  15.92  #4
| 17>   C  18.41  24.53  15.16  #5
| 18>   H  19.79  23.3  13.82  #6
| 19>   H  20.32  23.65  15.38  #7
| 20>   H  19.35  21.81  16.39  #8
| 21>   H  18.83  21.25  14.77  #9
| 22>   H  16.89  21.96  16.64  #10
| 23>   H  16.8  21.93  14.88  #11
| 24>   H  17.18  24.26  17  #12
| 25>   H  16.17  24.3  15.66  #13
| 26>   H  18.91  25.34  15.71  #14
| 27>   H  18.05  25.02  14.23  #15
| 28>   C  18.07  25.97  18.87  #16
| 29>   C  19.07  24.83  19.04  #17
| 30>   C  18.34  23.51  19.35  #18
| 31>   C  16.89  23.94  19.74  #19
| 32>   C  16.87  25.45  19.65  #20
| 33>   H  17.77  26.26  17.86  #21
| 34>   H  18.47  26.92  19.34  #22
| 35>   H  19.76  25.16  19.87  #23
| 36>   H  19.76  24.61  18.2  #24
| 37>   H  18.77  22.89  20.13  #25
| 38>   H  18.27  22.93  18.43  #26
| 39>   H  16.59  23.62  20.73  #27
| 40>   H  16.18  23.56  18.99  #28
| 41>   H  16.93  25.85  20.71  #29
| 42>   H  15.93  25.82  19.26  #30
| 43>   C  19.82  27.36  22.46  #31
| 44>   C  18.76  28.46  22.19  #32
| 45>   C  19.23  29.06  20.85  #33
| 46>   C  20.57  28.44  20.41  #34
| 47>   C  20.95  27.34  21.37  #35
| 48>   H  19.07  26.49  22.37  #36
| 49>   H  20.2  27.53  23.45  #37
| 50>   H  18.59  29.17  23.04  #38
| 51>   H  17.87  27.97  21.99  #39
| 52>   H  19.43  30.14  20.89  #40
| 53>   H  18.37  28.95  20.16  #41
| 54>   H  21.32  29.17  20.35  #42
| 55>   H  20.56  28.06  19.36  #43
| 56>   H  21.93  27.55  21.84  #44
| 57>   H  21.11  26.38  20.95  #45
| 58>   C  12.34  24.16  21.69  #46
| 59>   C  13.53  23.51  20.92  #47
| 60>   C  12.94  22.5  19.98  #48
| 61>   C  11.52  22.29  20.36  #49
| 62>   C  10.96  23.47  21.2  #50
| 63>   H  12.34  25.24  21.59  #51
| 64>   H  12.5  23.94  22.75  #52
| 65>   H  14.12  22.85  21.6  #53
| 66>   H  14.13  24.28  20.4  #54
| 67>   H  13.45  21.52  20.05  #55
| 68>   H  13.05  22.71  18.88  #56
| 69>   H  11.26  21.39  20.92  #57
| 70>   H  10.9  22.28  19.48  #58
| 71>   H  10.27  23.22  21.97  #59
| 72>   H  10.35  24.08  20.55  #60
| 73>   C  13.01  28.37  16.57  #61
| 74>   C  11.59  28.39  17.1  #62
| 75>   C  11.28  27.1  17.94  #63
| 76>   C  12.57  26.23  17.87  #64
| 77>   C  13.59  26.98  16.9  #65
| 78>   H  13.62  29.11  17.1  #66
| 79>   H  13.23  28.7  15.52  #67
| 80>   H  10.9  28.5  16.22  #68
| 81>   H  11.36  29.28  17.7  #69
| 82>   H  10.46  26.62  17.47  #70
| 83>   H  10.92  27.39  18.89  #71
| 84>   H  12.37  25.2  17.6  #72
| 85>   H  12.87  26.24  18.93  #73
| 86>   H  13.7  26.5  15.96  #74
| 87>   H  14.63  27.04  17.37  #75
| 88>   C  14.42  26.43  26.25  #76
| 89>   C  15.77  26.35  25.46  #77
| 90>   C  15.53  27.03  24.09  #78
| 91>   C  13.97  27.06  23.84  #79
| 92>   C  13.28  26.76  25.22  #80
| 93>   H  14.32  27.27  26.96  #81
| 94>   H  14.22  25.56  26.86  #82
| 95>   H  16.18  25.35  25.48  #83
| 96>   H  16.38  27.03  25.99  #84
| 97>   H  16.11  26.49  23.29  #85
| 98>   H  15.91  28.08  24.12  #86
| 99>   H  13.85  26.19  23.15  #87
|100>   H  13.62  27.9  23.26  #88
|101>   H  12.64  25.84  25.21  #89
|102>   H  12.71  27.66  25.45  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.410000   23.390000   14.840000
  C     18.770000   22.100000   15.470000
  C     17.290000   22.370000   15.730000
  C     17.160000   23.910000   15.920000
  C     18.410000   24.530000   15.160000
  H     19.790000   23.300000   13.820000
  H     20.320000   23.650000   15.380000
  H     19.350000   21.810000   16.390000
  H     18.830000   21.250000   14.770000
  H     16.890000   21.960000   16.640000
  H     16.800000   21.930000   14.880000
  H     17.180000   24.260000   17.000000
  H     16.170000   24.300000   15.660000
  H     18.910000   25.340000   15.710000
  H     18.050000   25.020000   14.230000
  C     18.070000   25.970000   18.870000
  C     19.070000   24.830000   19.040000
  C     18.340000   23.510000   19.350000
  C     16.890000   23.940000   19.740000
  C     16.870000   25.450000   19.650000
  H     17.770000   26.260000   17.860000
  H     18.470000   26.920000   19.340000
  H     19.760000   25.160000   19.870000
  H     19.760000   24.610000   18.200000
  H     18.770000   22.890000   20.130000
  H     18.270000   22.930000   18.430000
  H     16.590000   23.620000   20.730000
  H     16.180000   23.560000   18.990000
  H     16.930000   25.850000   20.710000
  H     15.930000   25.820000   19.260000
  C     19.820000   27.360000   22.460000
  C     18.760000   28.460000   22.190000
  C     19.230000   29.060000   20.850000
  C     20.570000   28.440000   20.410000
  C     20.950000   27.340000   21.370000
  H     19.070000   26.490000   22.370000
  H     20.200000   27.530000   23.450000
  H     18.590000   29.170000   23.040000
  H     17.870000   27.970000   21.990000
  H     19.430000   30.140000   20.890000
  H     18.370000   28.950000   20.160000
  H     21.320000   29.170000   20.350000
  H     20.560000   28.060000   19.360000
  H     21.930000   27.550000   21.840000
  H     21.110000   26.380000   20.950000
  C     12.340000   24.160000   21.690000
  C     13.530000   23.510000   20.920000
  C     12.940000   22.500000   19.980000
  C     11.520000   22.290000   20.360000
  C     10.960000   23.470000   21.200000
  H     12.340000   25.240000   21.590000
  H     12.500000   23.940000   22.750000
  H     14.120000   22.850000   21.600000
  H     14.130000   24.280000   20.400000
  H     13.450000   21.520000   20.050000
  H     13.050000   22.710000   18.880000
  H     11.260000   21.390000   20.920000
  H     10.900000   22.280000   19.480000
  H     10.270000   23.220000   21.970000
  H     10.350000   24.080000   20.550000
  C     13.010000   28.370000   16.570000
  C     11.590000   28.390000   17.100000
  C     11.280000   27.100000   17.940000
  C     12.570000   26.230000   17.870000
  C     13.590000   26.980000   16.900000
  H     13.620000   29.110000   17.100000
  H     13.230000   28.700000   15.520000
  H     10.900000   28.500000   16.220000
  H     11.360000   29.280000   17.700000
  H     10.460000   26.620000   17.470000
  H     10.920000   27.390000   18.890000
  H     12.370000   25.200000   17.600000
  H     12.870000   26.240000   18.930000
  H     13.700000   26.500000   15.960000
  H     14.630000   27.040000   17.370000
  C     14.420000   26.430000   26.250000
  C     15.770000   26.350000   25.460000
  C     15.530000   27.030000   24.090000
  C     13.970000   27.060000   23.840000
  C     13.280000   26.760000   25.220000
  H     14.320000   27.270000   26.960000
  H     14.220000   25.560000   26.860000
  H     16.180000   25.350000   25.480000
  H     16.380000   27.030000   25.990000
  H     16.110000   26.490000   23.290000
  H     15.910000   28.080000   24.120000
  H     13.850000   26.190000   23.150000
  H     13.620000   27.900000   23.260000
  H     12.640000   25.840000   25.210000
  H     12.710000   27.660000   25.450000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.679584   44.200694   28.043536
   1 C     6.0000    0    12.011   35.470160   41.762948   29.234063
   2 C     6.0000    0    12.011   32.673365   42.273174   29.725392
   3 C     6.0000    0    12.011   32.427700   45.183352   30.084440
   4 C     6.0000    0    12.011   34.789858   46.354982   28.648248
   5 H     1.0000    0     1.008   37.397680   44.030619   26.116015
   6 H     1.0000    0     1.008   38.399235   44.692023   29.063988
   7 H     1.0000    0     1.008   36.566201   41.214927   30.972611
   8 H     1.0000    0     1.008   35.583543   40.156680   27.911255
   9 H     1.0000    0     1.008   31.917474   41.498386   31.445043
  10 H     1.0000    0     1.008   31.747399   41.441694   28.119125
  11 H     1.0000    0     1.008   32.465495   45.844756   32.125344
  12 H     1.0000    0     1.008   30.556872   45.920345   29.593111
  13 H     1.0000    0     1.008   35.734721   47.885660   29.687598
  14 H     1.0000    0     1.008   34.109557   47.280948   26.890803
  15 C     6.0000    0    12.011   34.147351   49.076188   35.659132
  16 C     6.0000    0    12.011   36.037077   46.921900   35.980386
  17 C     6.0000    0    12.011   34.657577   44.427461   36.566201
  18 C     6.0000    0    12.011   31.917474   45.240044   37.303194
  19 C     6.0000    0    12.011   31.879680   48.093530   37.133119
  20 H     1.0000    0     1.008   33.580433   49.624208   33.750509
  21 H     1.0000    0     1.008   34.903242   50.871428   36.547303
  22 H     1.0000    0     1.008   37.340988   47.545510   37.548858
  23 H     1.0000    0     1.008   37.340988   46.506160   34.393016
  24 H     1.0000    0     1.008   35.470160   43.255831   38.040187
  25 H     1.0000    0     1.008   34.525296   43.331420   34.827653
  26 H     1.0000    0     1.008   31.350557   44.635331   39.174023
  27 H     1.0000    0     1.008   30.575769   44.521948   35.885899
  28 H     1.0000    0     1.008   31.993063   48.849421   39.136228
  29 H     1.0000    0     1.008   30.103337   48.792729   36.396125
  30 C     6.0000    0    12.011   37.454372   51.702907   42.443249
  31 C     6.0000    0    12.011   35.451262   53.781606   41.933023
  32 C     6.0000    0    12.011   36.339434   54.915441   39.400790
  33 C     6.0000    0    12.011   38.871667   53.743811   38.569310
  34 C     6.0000    0    12.011   39.589763   51.665113   40.383447
  35 H     1.0000    0     1.008   36.037077   50.058845   42.273174
  36 H     1.0000    0     1.008   38.172468   52.024160   44.314078
  37 H     1.0000    0     1.008   35.130009   55.123311   43.539290
  38 H     1.0000    0     1.008   33.769406   52.855640   41.555078
  39 H     1.0000    0     1.008   36.717379   56.956346   39.476379
  40 H     1.0000    0     1.008   34.714269   54.707572   38.096879
  41 H     1.0000    0     1.008   40.288961   55.123311   38.455927
  42 H     1.0000    0     1.008   38.852769   53.025715   36.585098
  43 H     1.0000    0     1.008   41.441694   52.061955   41.271619
  44 H     1.0000    0     1.008   39.892119   49.850975   39.589763
  45 C     6.0000    0    12.011   23.319220   45.655783   40.988160
  46 C     6.0000    0    12.011   25.567995   44.427461   39.533071
  47 C     6.0000    0    12.011   24.453056   42.518838   37.756728
  48 C     6.0000    0    12.011   21.769645   42.121996   38.474824
  49 C     6.0000    0    12.011   20.711398   44.351872   40.062194
  50 H     1.0000    0     1.008   23.319220   47.696688   40.799187
  51 H     1.0000    0     1.008   23.621577   45.240044   42.991270
  52 H     1.0000    0     1.008   26.682933   43.180242   40.818084
  53 H     1.0000    0     1.008   26.701830   45.882551   38.550413
  54 H     1.0000    0     1.008   25.416817   40.666906   37.889009
  55 H     1.0000    0     1.008   24.660926   42.915681   35.678029
  56 H     1.0000    0     1.008   21.278316   40.421242   39.533071
  57 H     1.0000    0     1.008   20.598015   42.103098   36.811865
  58 H     1.0000    0     1.008   19.407487   43.879441   41.517283
  59 H     1.0000    0     1.008   19.558665   45.504605   38.833872
  60 C     6.0000    0    12.011   24.585337   53.611530   31.312762
  61 C     6.0000    0    12.011   21.901926   53.649325   32.314317
  62 C     6.0000    0    12.011   21.316111   51.211578   33.901687
  63 C     6.0000    0    12.011   23.753858   49.567516   33.769406
  64 C     6.0000    0    12.011   25.681378   50.984811   31.936372
  65 H     1.0000    0     1.008   25.738070   55.009928   32.314317
  66 H     1.0000    0     1.008   25.001077   54.235140   29.328550
  67 H     1.0000    0     1.008   20.598015   53.857195   30.651358
  68 H     1.0000    0     1.008   21.467289   55.331181   33.448153
  69 H     1.0000    0     1.008   19.766535   50.304510   33.013516
  70 H     1.0000    0     1.008   20.635809   51.759599   35.696927
  71 H     1.0000    0     1.008   23.375912   47.621099   33.259180
  72 H     1.0000    0     1.008   24.320775   49.586414   35.772516
  73 H     1.0000    0     1.008   25.889248   50.077743   30.160029
  74 H     1.0000    0     1.008   27.646693   51.098195   32.824543
  75 C     6.0000    0    12.011   27.249851   49.945462   49.605311
  76 C     6.0000    0    12.011   29.800981   49.794284   48.112427
  77 C     6.0000    0    12.011   29.347447   51.079297   45.523503
  78 C     6.0000    0    12.011   26.399474   51.135989   45.051071
  79 C     6.0000    0    12.011   25.095563   50.569071   47.658893
  80 H     1.0000    0     1.008   27.060878   51.532832   50.947017
  81 H     1.0000    0     1.008   26.871906   48.301400   50.758044
  82 H     1.0000    0     1.008   30.575769   47.904557   48.150222
  83 H     1.0000    0     1.008   30.953714   51.079297   49.113982
  84 H     1.0000    0     1.008   30.443488   50.058845   44.011722
  85 H     1.0000    0     1.008   30.065543   53.063510   45.580194
  86 H     1.0000    0     1.008   26.172707   49.491927   43.747160
  87 H     1.0000    0     1.008   25.738070   52.723359   43.955030
  88 H     1.0000    0     1.008   23.886138   48.830523   47.639996
  89 H     1.0000    0     1.008   24.018419   52.269825   48.093530

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.571814238388     0.00000000     0.00000000
 C      2   1   0     1.526728528587   108.53155823     0.00000000
 C      3   2   1     1.557112712683   106.05844050   333.68127197
 C      1   2   3     1.549838701285   104.96351908    17.66834865
 H      1   2   3     1.092199615455   116.63794196   244.23557300
 H      1   2   3     1.089632965727   109.70912324   130.17179011
 H      2   1   3     1.125566524022   109.22315681   235.23222728
 H      2   1   3     1.102769241501   110.85573393   117.58649675
 H      3   2   1     1.075267408601   115.93213298   218.78970467
 H      3   2   1     1.075267408601   103.57777253    98.10410286
 H      4   3   2     1.135473469527   114.79941020   264.51458440
 H      4   3   2     1.095353824113   113.49259445   153.45646696
 H      5   1   2     1.099363452185   110.59710898   123.45311128
 H      5   1   2     1.111125555462   111.13787698   238.38429098
 C     12   4   3     2.685721504550   149.80886707   135.29330123
 C     16  12   4     1.525942331807    79.57602986   264.94095988
 C     17  16  12     1.539935063566   110.61886435   302.82489602
 C     18  17  16     1.561889880881   104.73593741   345.37209893
 C     19  18  17     1.512811951301   105.79606355   359.40140630
 H     16  12   4     1.092794582710    55.56084198    40.93907095
 H     16  12   4     1.132872455310   160.01708112    27.08819854
 H     17  16  12     1.128671785773   105.31498965   180.29671181
 H     17  16  12     1.109098733206   118.13261631    65.31866301
 H     18  17  16     1.085218871933   116.52410413   223.31665898
 H     18  17  16     1.089816498315   108.46344622    99.72296157
 H     19  18  17     1.082820391385   113.83723729   238.21867812
 H     19  18  17     1.100454451579   109.49492726   114.61718200
 H     20  19  18     1.134548368295   107.19507369   257.38334171
 H     20  19  18     1.082866566111   111.95962083   142.52278849
 C     23  17  16     3.398779192593   139.50234527    20.16482084
 C     31  23  17     1.551289785952   108.31805624   339.48117553
 C     32  31  23     1.541590088188   102.64715715   300.77021419
 C     33  32  31     1.540649213806   110.90334600   355.02172549
 C     34  33  32     1.508641773252   109.31539621     5.08665618
 H     31  23  17     1.152171862180    55.95916861    62.25909687
 H     31  23  17     1.073964617667   144.21020672   148.44639411
 H     32  31  23     1.120490963819   114.89465600   172.25168886
 H     32  31  23     1.035470907365   106.58118098    52.14380372
 H     33  32  31     1.099090533123   113.97212844   237.64472866
 H     33  32  31     1.108061370142   105.42725378   122.84042104
 H     34  33  32     1.048332008478   110.99983530   241.88199162
 H     34  33  32     1.116691542011   113.43392881   129.07243805
 H     35  34  33     1.106977867891   110.78383945   238.95407439
 H     35  34  33     1.060000000000   116.50232927   123.10817980
 C     27  19  18     4.390410003633   115.57933230   189.94828357
 C     46  27  19     1.559326777812    26.10517605    67.48139047
 C     47  46  27     1.500599880048   106.84827422   179.52512920
 C     48  47  46     1.484890568358   108.11197139   347.27776462
 C     49  48  47     1.552932709424   112.07455938    20.44174569
 H     46  27  19     1.084619749036    95.87229580   298.10846885
 H     46  27  19     1.094349121624    92.61011234   190.89103274
 H     47  46  27     1.116288493177   110.42652006    70.48420055
 H     47  46  27     1.106028932714   110.85193074   302.78573468
 H     48  47  46     1.106977867891   112.03085882   229.11720460
 H     48  47  46     1.125255526536   116.63539895   114.11910313
 H     49  48  47     1.091421091971   118.40739378   257.61007859
 H     49  48  47     1.076522178127   110.05244720   135.62362855
 H     50  49  48     1.063719887940   116.54389477   215.97950781
 H     50  49  48     1.080138879959   107.89444474   102.48994022
 C     30  20  19     4.718580294962   157.99604952   227.49185898
 C     61  30  20     1.515816611599   112.79994647   195.71245028
 C     62  61  30     1.570286598045   111.16997997   333.10874967
 C     63  62  61     1.557530096017   105.74317170   357.93653334
 C     61  30  20     1.541881966948    32.65049954   109.95927572
 H     61  30  20     1.095718942065    75.20934505   301.63745350
 H     61  30  20     1.122408125416   124.81320586    31.57036114
 H     62  61  30     1.123654751247   107.62072091   209.84700814
 H     62  61  30     1.097724920005   113.45876464    96.92390797
 H     63  62  61     1.060047168762   106.70956074   239.01345498
 H     63  62  61     1.056503667765   108.83126267   126.15115228
 H     64  63  62     1.083420509313   112.91359717   229.26748811
 H     64  63  62     1.101680534456   100.20814909   115.33874911
 H     65  61  30     1.061178590059   104.90276134   217.62496310
 H     65  61  30     1.142847321386   112.51970548   333.68820787
 C     52  46  27     4.704944207958   132.36259600    74.44304696
 C     76  52  46     1.566205605915    87.10478657   295.54727071
 C     77  76  52     1.548192494492   106.87552512    60.23729653
 C     78  77  76     1.580189862010   107.54032353   340.40440046
 C     76  52  46     1.571432467528    47.74000526    52.88004077
 H     76  52  46     1.104400289750   147.54555706    73.58969554
 H     76  52  46     1.081203033662    85.31719102   181.40967741
 H     77  76  52     1.080971785016   111.39835786   288.99196458
 H     77  76  52     1.056124992603   102.22997502   169.74538246
 H     78  77  76     1.126055060821   109.76721243   215.99148675
 H     78  77  76     1.117049685556   109.65513151    98.55250922
 H     79  78  77     1.116870628139   100.89575403   259.89728529
 H     79  78  77     1.079120011862   114.83495436   148.93296321
 H     80  76  52     1.120758671615   104.34318470    44.94516121
 H     80  76  52     1.089862376633   114.48814906   168.22338003

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.970298443952     0.00000000     0.00000000
 C      2   1   0     2.885098799873   108.53155823     0.00000000
 C      3   2   1     2.942516586619   106.05844050   333.68127197
 C      1   2   3     2.928770697180   104.96351908    17.66834865
 H      1   2   3     2.063958156784   116.63794196   244.23557300
 H      1   2   3     2.059107891717   109.70912324   130.17179011
 H      2   1   3     2.127012475912   109.22315681   235.23222728
 H      2   1   3     2.083931855348   110.85573393   117.58649675
 H      3   2   1     2.031960922988   115.93213298   218.78970467
 H      3   2   1     2.031960922988   103.57777253    98.10410286
 H      4   3   2     2.145733889740   114.79941020   264.51458440
 H      4   3   2     2.069918747318   113.49259445   153.45646696
 H      5   1   2     2.077495846272   110.59710898   123.45311128
 H      5   1   2     2.099723000224   111.13787698   238.38429098
 C     12   4   3     5.075278115582   149.80886707   135.29330123
 C     16  12   4     2.883613103272    79.57602986   264.94095988
 C     17  16  12     2.910055534162   110.61886435   302.82489602
 C     18  17  16     2.951544126209   104.73593741   345.37209893
 C     19  18  17     2.858800280082   105.79606355   359.40140630
 H     16  12   4     2.065082481954    55.56084198    40.93907095
 H     16  12   4     2.140818685199   160.01708112    27.08819854
 H     17  16  12     2.132880570195   105.31498965   180.29671181
 H     17  16  12     2.095892861239   118.13261631    65.31866301
 H     18  17  16     2.050766463317   116.52410413   223.31665898
 H     18  17  16     2.059454718045   108.46344622    99.72296157
 H     19  18  17     2.046233991944   113.83723729   238.21867812
 H     19  18  17     2.079557536339   109.49492726   114.61718200
 H     20  19  18     2.143985701764   107.19507369   257.38334171
 H     20  19  18     2.046321249529   111.95962083   142.52278849
 C     23  17  16     6.422761863670   139.50234527    20.16482084
 C     31  23  17     2.931512849799   108.31805624   339.48117553
 C     32  31  23     2.913183077443   102.64715715   300.77021419
 C     33  32  31     2.911405082534   110.90334600   355.02172549
 C     34  33  32     2.850919785639   109.31539621     5.08665618
 H     31  23  17     2.177289278731    55.95916861    62.25909687
 H     31  23  17     2.029499004912   144.21020672   148.44639411
 H     32  31  23     2.117421057151   114.89465600   172.25168886
 H     32  31  23     1.956756434563   106.58118098    52.14380372
 H     33  32  31     2.076980103987   113.97212844   237.64472866
 H     33  32  31     2.093932529145   105.42725378   122.84042104
 H     34  33  32     1.981060393447   110.99983530   241.88199162
 H     34  33  32     2.110241190468   113.43392881   129.07243805
 H     35  34  33     2.091885006626   110.78383945   238.95407439
 H     35  34  33     2.003109701957   116.50232927   123.10817980
 C     27  19  18     8.296672522494   115.57933230   189.94828357
 C     46  27  19     2.946700563354    26.10517605    67.48139047
 C     47  46  27     2.835722809886   106.84827422   179.52512920
 C     48  47  46     2.806036513040   108.11197139   347.27776462
 C     49  48  47     2.934617525220   112.07455938    20.44174569
 H     46  27  19     2.049634285121    95.87229580   298.10846885
 H     46  27  19     2.068020134767    92.61011234   190.89103274
 H     47  46  27     2.109479538553   110.42652006    70.48420055
 H     47  46  27     2.090091779022   110.85193074   302.78573468
 H     48  47  46     2.091885006626   112.03085882   229.11720460
 H     48  47  46     2.126424775835   116.63539895   114.11910313
 H     49  48  47     2.062486960611   118.40739378   257.61007859
 H     49  48  47     2.034332093753   110.05244720   135.62362855
 H     50  49  48     2.010139271413   116.54389477   215.97950781
 H     50  49  48     2.041166669724   107.89444474   102.48994022
 C     30  20  19     8.916824498395   157.99604952   227.49185898
 C     61  30  20     2.864478265171   112.79994647   195.71245028
 C     62  61  30     2.967411622072   111.16997997   333.10874967
 C     63  62  61     2.943305326813   105.74317170   357.93653334
 C     61  30  20     2.913734648364    32.65049954   109.95927572
 H     61  30  20     2.070608720253    75.20934505   301.63745350
 H     61  30  20     2.121043967524   124.81320586    31.57036114
 H     62  61  30     2.123399748936   107.62072091   209.84700814
 H     62  61  30     2.074399469190   113.45876464    96.92390797
 H     63  62  61     2.003198837998   106.70956074   239.01345498
 H     63  62  61     1.996502591558   108.83126267   126.15115228
 H     64  63  62     2.047368050475   112.91359717   229.26748811
 H     64  63  62     2.081874497194   100.20814909   115.33874911
 H     65  61  30     2.005336914393   104.90276134   217.62496310
 H     65  61  30     2.159668450306   112.51970548   333.68820787
 C     52  46  27     8.891056028420   132.36259600    74.44304696
 C     76  52  46     2.959699664592    87.10478657   295.54727071
 C     77  76  52     2.925659817181   106.87552512    60.23729653
 C     78  77  76     2.986126078798   107.54032353   340.40440046
 C     76  52  46     2.969577001579    47.74000526    52.88004077
 H     76  52  46     2.087014089851   147.54555706    73.58969554
 H     76  52  46     2.043177628786    85.31719102   181.40967741
 H     77  76  52     2.042740632176   111.39835786   288.99196458
 H     77  76  52     1.995786999209   102.22997502   169.74538246
 H     78  77  76     2.127935676667   109.76721243   215.99148675
 H     78  77  76     2.110917983683   109.65513151    98.55250922
 H     79  78  77     2.110579614204   100.89575403   259.89728529
 H     79  78  77     2.039241288052   114.83495436   148.93296321
 H     80  76  52     2.117926951570   104.34318470    44.94516121
 H     80  76  52     2.059541415501   114.48814906   168.22338003

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86685
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    157261
          la=0 lb=0:  30404 shell pairs
          la=1 lb=0:  27444 shell pairs
          la=1 lb=1:   6243 shell pairs
          la=2 lb=0:  10016 shell pairs
          la=2 lb=1:   4422 shell pairs
          la=2 lb=2:    794 shell pairs
          la=3 lb=0:   4544 shell pairs
          la=3 lb=1:   2006 shell pairs
          la=3 lb=2:    660 shell pairs
          la=3 lb=3:    152 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=   3011.036718488634 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.6 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3011.0367184886 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.649e-05
Time for diagonalization                   ...    0.247 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.488 sec

Time for model grid setup =    0.990 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46693
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95013
Total number of batches                      ...     1524
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204647
Total number of batches                      ...     3243
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2274
UseSFitting                                  ... on

Time for X-Grid setup             =    4.598 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4606980228   0.000000000000 0.03706803  0.00042080  0.2195627 0.7000
  1  -1170.0813395742  -0.620641551392 0.03018574  0.00033787  0.1628816 0.7000
                               ***Turning on DIIS***
  2  -1170.4483224522  -0.366982878020 0.02236973  0.00022668  0.1208279 0.7000
  3  -1174.7440564990  -4.295734046827 0.05670605  0.00049702  0.0890960 0.0000
  4  -1171.0019818405   3.742074658498 0.00532736  0.00008794  0.0082089 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  -1171.22658447  -0.2246026307  0.000917  0.000917  0.002749  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20159834   0.0249861347  0.000322  0.000416  0.004336  0.000038
  7  -1171.20172701  -0.0001286728  0.000125  0.000274  0.000987  0.000015
  8  -1171.20174698  -0.0000199685  0.000042  0.000042  0.000499  0.000004
  9  -1171.20174826  -0.0000012867  0.000009  0.000010  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.353849631 Eh
New exchange energy                            =   -177.354101919 Eh
Exchange energy change after final integration =     -0.000252288 Eh
Total energy after final integration           =  -1171.202000538 Eh
Final COS-X integration done in                =    44.241 sec

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

Total Energy       :        -1171.20200054 Eh          -31870.02668 eV

Components:
Nuclear Repulsion  :         3011.03671849 Eh           81934.47458 eV
Electronic Energy  :        -4182.23871903 Eh         -113804.50125 eV
One Electron Energy:        -7575.07732118 Eh         -206128.33327 eV
Two Electron Energy:         3392.83860215 Eh           92323.83202 eV
Max COSX asymmetry :            0.00000569 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.05018447 Eh          -63703.21413 eV
Kinetic Energy     :         1169.84818393 Eh           31833.18745 eV
Virial Ratio       :            2.00115726


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

  Last Energy change         ...    1.4005e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7963e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7803e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.3941e-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     -11.220436      -305.3236 
   1   2.0000     -11.219970      -305.3109 
   2   2.0000     -11.219469      -305.2973 
   3   2.0000     -11.218995      -305.2844 
   4   2.0000     -11.217132      -305.2337 
   5   2.0000     -11.216731      -305.2228 
   6   2.0000     -11.216573      -305.2185 
   7   2.0000     -11.215019      -305.1762 
   8   2.0000     -11.214081      -305.1507 
   9   2.0000     -11.213837      -305.1440 
  10   2.0000     -11.213528      -305.1356 
  11   2.0000     -11.213468      -305.1340 
  12   2.0000     -11.213427      -305.1329 
  13   2.0000     -11.213352      -305.1308 
  14   2.0000     -11.212342      -305.1033 
  15   2.0000     -11.212225      -305.1002 
  16   2.0000     -11.212017      -305.0945 
  17   2.0000     -11.210159      -305.0439 
  18   2.0000     -11.209846      -305.0354 
  19   2.0000     -11.209798      -305.0341 
  20   2.0000     -11.209266      -305.0196 
  21   2.0000     -11.208681      -305.0037 
  22   2.0000     -11.208179      -304.9900 
  23   2.0000     -11.208026      -304.9859 
  24   2.0000     -11.207543      -304.9727 
  25   2.0000     -11.206226      -304.9369 
  26   2.0000     -11.205760      -304.9242 
  27   2.0000     -11.205449      -304.9158 
  28   2.0000     -11.204271      -304.8837 
  29   2.0000     -11.200643      -304.7850 
  30   2.0000      -1.112269       -30.2664 
  31   2.0000      -1.106467       -30.1085 
  32   2.0000      -1.105750       -30.0890 
  33   2.0000      -1.098432       -29.8899 
  34   2.0000      -1.097149       -29.8550 
  35   2.0000      -1.091954       -29.7136 
  36   2.0000      -0.972928       -26.4747 
  37   2.0000      -0.966153       -26.2904 
  38   2.0000      -0.963577       -26.2203 
  39   2.0000      -0.962139       -26.1811 
  40   2.0000      -0.958580       -26.0843 
  41   2.0000      -0.956830       -26.0367 
  42   2.0000      -0.954765       -25.9805 
  43   2.0000      -0.952464       -25.9179 
  44   2.0000      -0.949731       -25.8435 
  45   2.0000      -0.949469       -25.8364 
  46   2.0000      -0.949142       -25.8275 
  47   2.0000      -0.946202       -25.7475 
  48   2.0000      -0.781314       -21.2606 
  49   2.0000      -0.780915       -21.2498 
  50   2.0000      -0.776697       -21.1350 
  51   2.0000      -0.774680       -21.0801 
  52   2.0000      -0.769467       -20.9383 
  53   2.0000      -0.768368       -20.9084 
  54   2.0000      -0.767352       -20.8807 
  55   2.0000      -0.765533       -20.8312 
  56   2.0000      -0.764988       -20.8164 
  57   2.0000      -0.762881       -20.7591 
  58   2.0000      -0.760074       -20.6827 
  59   2.0000      -0.755357       -20.5543 
  60   2.0000      -0.665250       -18.1024 
  61   2.0000      -0.655757       -17.8441 
  62   2.0000      -0.651754       -17.7351 
  63   2.0000      -0.648500       -17.6466 
  64   2.0000      -0.645522       -17.5656 
  65   2.0000      -0.642129       -17.4732 
  66   2.0000      -0.640121       -17.4186 
  67   2.0000      -0.637246       -17.3403 
  68   2.0000      -0.635909       -17.3040 
  69   2.0000      -0.633204       -17.2304 
  70   2.0000      -0.632457       -17.2100 
  71   2.0000      -0.626171       -17.0390 
  72   2.0000      -0.580365       -15.7925 
  73   2.0000      -0.575636       -15.6638 
  74   2.0000      -0.573944       -15.6178 
  75   2.0000      -0.572684       -15.5835 
  76   2.0000      -0.571104       -15.5405 
  77   2.0000      -0.568875       -15.4799 
  78   2.0000      -0.562494       -15.3062 
  79   2.0000      -0.561125       -15.2690 
  80   2.0000      -0.559963       -15.2374 
  81   2.0000      -0.558366       -15.1939 
  82   2.0000      -0.556250       -15.1363 
  83   2.0000      -0.549630       -14.9562 
  84   2.0000      -0.496019       -13.4974 
  85   2.0000      -0.491512       -13.3747 
  86   2.0000      -0.487517       -13.2660 
  87   2.0000      -0.484313       -13.1788 
  88   2.0000      -0.483729       -13.1629 
  89   2.0000      -0.483098       -13.1458 
  90   2.0000      -0.481281       -13.0963 
  91   2.0000      -0.478423       -13.0186 
  92   2.0000      -0.478314       -13.0156 
  93   2.0000      -0.476694       -12.9715 
  94   2.0000      -0.475964       -12.9516 
  95   2.0000      -0.474819       -12.9205 
  96   2.0000      -0.473415       -12.8823 
  97   2.0000      -0.470422       -12.8008 
  98   2.0000      -0.468432       -12.7467 
  99   2.0000      -0.466070       -12.6824 
 100   2.0000      -0.465537       -12.6679 
 101   2.0000      -0.463798       -12.6206 
 102   2.0000      -0.459440       -12.5020 
 103   2.0000      -0.457043       -12.4368 
 104   2.0000      -0.455756       -12.4017 
 105   2.0000      -0.454037       -12.3550 
 106   2.0000      -0.451004       -12.2724 
 107   2.0000      -0.447794       -12.1851 
 108   2.0000      -0.441926       -12.0254 
 109   2.0000      -0.441680       -12.0187 
 110   2.0000      -0.440362       -11.9829 
 111   2.0000      -0.439245       -11.9525 
 112   2.0000      -0.435848       -11.8600 
 113   2.0000      -0.434739       -11.8298 
 114   2.0000      -0.430982       -11.7276 
 115   2.0000      -0.428549       -11.6614 
 116   2.0000      -0.428190       -11.6516 
 117   2.0000      -0.427401       -11.6302 
 118   2.0000      -0.421910       -11.4807 
 119   2.0000      -0.421874       -11.4798 
 120   0.0000       0.108965         2.9651 
 121   0.0000       0.120645         3.2829 
 122   0.0000       0.126501         3.4423 
 123   0.0000       0.131474         3.5776 
 124   0.0000       0.141209         3.8425 
 125   0.0000       0.142959         3.8901 
 126   0.0000       0.146902         3.9974 
 127   0.0000       0.152170         4.1407 
 128   0.0000       0.154576         4.2062 
 129   0.0000       0.159374         4.3368 
 130   0.0000       0.162103         4.4111 
 131   0.0000       0.163958         4.4615 
 132   0.0000       0.167461         4.5568 
 133   0.0000       0.170433         4.6377 
 134   0.0000       0.172899         4.7048 
 135   0.0000       0.175779         4.7832 
 136   0.0000       0.178803         4.8655 
 137   0.0000       0.180979         4.9247 
 138   0.0000       0.184612         5.0236 
 139   0.0000       0.189087         5.1453 
 140   0.0000       0.191032         5.1983 
 141   0.0000       0.192813         5.2467 
 142   0.0000       0.194060         5.2806 
 143   0.0000       0.196642         5.3509 
 144   0.0000       0.198743         5.4081 
 145   0.0000       0.201182         5.4744 
 146   0.0000       0.203850         5.5470 
 147   0.0000       0.207388         5.6433 
 148   0.0000       0.209442         5.6992 
 149   0.0000       0.213832         5.8187 
 150   0.0000       0.217548         5.9198 
 151   0.0000       0.220435         5.9983 
 152   0.0000       0.222344         6.0503 
 153   0.0000       0.225735         6.1426 
 154   0.0000       0.229462         6.2440 
 155   0.0000       0.232923         6.3382 
 156   0.0000       0.235307         6.4030 
 157   0.0000       0.240147         6.5347 
 158   0.0000       0.244066         6.6414 
 159   0.0000       0.247367         6.7312 
 160   0.0000       0.249238         6.7821 
 161   0.0000       0.253291         6.8924 
 162   0.0000       0.259957         7.0738 
 163   0.0000       0.260392         7.0856 
 164   0.0000       0.262518         7.1435 
 165   0.0000       0.264784         7.2051 
 166   0.0000       0.269099         7.3226 
 167   0.0000       0.270087         7.3494 
 168   0.0000       0.271087         7.3766 
 169   0.0000       0.275364         7.4930 
 170   0.0000       0.278295         7.5728 
 171   0.0000       0.280716         7.6387 
 172   0.0000       0.284243         7.7346 
 173   0.0000       0.285036         7.7562 
 174   0.0000       0.287540         7.8244 
 175   0.0000       0.289273         7.8715 
 176   0.0000       0.291405         7.9295 
 177   0.0000       0.294966         8.0264 
 178   0.0000       0.296044         8.0558 
 179   0.0000       0.296969         8.0809 
 180   0.0000       0.298064         8.1107 
 181   0.0000       0.300626         8.1804 
 182   0.0000       0.303250         8.2519 
 183   0.0000       0.305528         8.3138 
 184   0.0000       0.308785         8.4025 
 185   0.0000       0.312740         8.5101 
 186   0.0000       0.314159         8.5487 
 187   0.0000       0.316788         8.6202 
 188   0.0000       0.318508         8.6671 
 189   0.0000       0.321301         8.7430 
 190   0.0000       0.324020         8.8170 
 191   0.0000       0.326285         8.8787 
 192   0.0000       0.326378         8.8812 
 193   0.0000       0.329634         8.9698 
 194   0.0000       0.330928         9.0050 
 195   0.0000       0.339380         9.2350 
 196   0.0000       0.341477         9.2921 
 197   0.0000       0.344969         9.3871 
 198   0.0000       0.348022         9.4702 
 199   0.0000       0.351692         9.5700 
 200   0.0000       0.353575         9.6213 
 201   0.0000       0.354602         9.6492 
 202   0.0000       0.356686         9.7059 
 203   0.0000       0.358089         9.7441 
 204   0.0000       0.361863         9.8468 
 205   0.0000       0.366582         9.9752 
 206   0.0000       0.368962        10.0400 
 207   0.0000       0.370974        10.0947 
 208   0.0000       0.376799        10.2532 
 209   0.0000       0.378937        10.3114 
 210   0.0000       0.383009        10.4222 
 211   0.0000       0.384724        10.4689 
 212   0.0000       0.391025        10.6403 
 213   0.0000       0.393329        10.7030 
 214   0.0000       0.397557        10.8181 
 215   0.0000       0.400049        10.8859 
 216   0.0000       0.403422        10.9777 
 217   0.0000       0.407177        11.0799 
 218   0.0000       0.409667        11.1476 
 219   0.0000       0.413524        11.2526 
 220   0.0000       0.416596        11.3362 
 221   0.0000       0.417300        11.3553 
 222   0.0000       0.424801        11.5594 
 223   0.0000       0.425380        11.5752 
 224   0.0000       0.429177        11.6785 
 225   0.0000       0.431413        11.7393 
 226   0.0000       0.433491        11.7959 
 227   0.0000       0.436712        11.8835 
 228   0.0000       0.440687        11.9917 
 229   0.0000       0.443598        12.0709 
 230   0.0000       0.446298        12.1444 
 231   0.0000       0.452649        12.3172 
 232   0.0000       0.455655        12.3990 
 233   0.0000       0.459154        12.4942 
 234   0.0000       0.462861        12.5951 
 235   0.0000       0.467677        12.7261 
 236   0.0000       0.477505        12.9936 
 237   0.0000       0.478162        13.0115 
 238   0.0000       0.486079        13.2269 
 239   0.0000       0.488677        13.2976 
 240   0.0000       0.490205        13.3392 
 241   0.0000       0.492913        13.4128 
 242   0.0000       0.495669        13.4878 
 243   0.0000       0.499295        13.5865 
 244   0.0000       0.504182        13.7195 
 245   0.0000       0.506200        13.7744 
 246   0.0000       0.513232        13.9658 
 247   0.0000       0.516033        14.0420 
 248   0.0000       0.523663        14.2496 
 249   0.0000       0.526214        14.3190 
 250   0.0000       0.527674        14.3587 
 251   0.0000       0.529861        14.4182 
 252   0.0000       0.531643        14.4667 
 253   0.0000       0.534256        14.5379 
 254   0.0000       0.537603        14.6289 
 255   0.0000       0.540214        14.7000 
 256   0.0000       0.542418        14.7599 
 257   0.0000       0.546275        14.8649 
 258   0.0000       0.550528        14.9806 
 259   0.0000       0.551494        15.0069 
 260   0.0000       0.552875        15.0445 
 261   0.0000       0.555946        15.1281 
 262   0.0000       0.556919        15.1545 
 263   0.0000       0.560169        15.2430 
 264   0.0000       0.563856        15.3433 
 265   0.0000       0.565948        15.4002 
 266   0.0000       0.569002        15.4833 
 267   0.0000       0.571641        15.5551 
 268   0.0000       0.572718        15.5845 
 269   0.0000       0.574675        15.6377 
 270   0.0000       0.574769        15.6403 
 271   0.0000       0.578061        15.7298 
 272   0.0000       0.580560        15.7979 
 273   0.0000       0.581798        15.8315 
 274   0.0000       0.583596        15.8805 
 275   0.0000       0.584840        15.9143 
 276   0.0000       0.587035        15.9740 
 277   0.0000       0.589386        16.0380 
 278   0.0000       0.590821        16.0771 
 279   0.0000       0.592764        16.1299 
 280   0.0000       0.593701        16.1554 
 281   0.0000       0.595830        16.2134 
 282   0.0000       0.597493        16.2586 
 283   0.0000       0.600623        16.3438 
 284   0.0000       0.601200        16.3595 
 285   0.0000       0.602791        16.4028 
 286   0.0000       0.605942        16.4885 
 287   0.0000       0.609909        16.5965 
 288   0.0000       0.610696        16.6179 
 289   0.0000       0.612287        16.6612 
 290   0.0000       0.614611        16.7244 
 291   0.0000       0.615904        16.7596 
 292   0.0000       0.618766        16.8375 
 293   0.0000       0.621076        16.9003 
 294   0.0000       0.622997        16.9526 
 295   0.0000       0.623646        16.9703 
 296   0.0000       0.627506        17.0753 
 297   0.0000       0.628339        17.0980 
 298   0.0000       0.630975        17.1697 
 299   0.0000       0.633064        17.2266 
 300   0.0000       0.636814        17.3286 
 301   0.0000       0.639406        17.3991 
 302   0.0000       0.641534        17.4570 
 303   0.0000       0.642237        17.4762 
 304   0.0000       0.643551        17.5119 
 305   0.0000       0.648238        17.6394 
 306   0.0000       0.650857        17.7107 
 307   0.0000       0.653200        17.7745 
 308   0.0000       0.656622        17.8676 
 309   0.0000       0.659613        17.9490 
 310   0.0000       0.664359        18.0781 
 311   0.0000       0.667381        18.1604 
 312   0.0000       0.669847        18.2275 
 313   0.0000       0.670074        18.2337 
 314   0.0000       0.672749        18.3064 
 315   0.0000       0.676783        18.4162 
 316   0.0000       0.677981        18.4488 
 317   0.0000       0.678135        18.4530 
 318   0.0000       0.682910        18.5829 
 319   0.0000       0.685312        18.6483 
 320   0.0000       0.688289        18.7293 
 321   0.0000       0.690010        18.7761 
 322   0.0000       0.693884        18.8815 
 323   0.0000       0.695950        18.9378 
 324   0.0000       0.698813        19.0157 
 325   0.0000       0.700507        19.0618 
 326   0.0000       0.703531        19.1440 
 327   0.0000       0.706704        19.2304 
 328   0.0000       0.709272        19.3003 
 329   0.0000       0.711418        19.3587 
 330   0.0000       0.714166        19.4334 
 331   0.0000       0.715159        19.4605 
 332   0.0000       0.717785        19.5319 
 333   0.0000       0.720248        19.5989 
 334   0.0000       0.721279        19.6270 
 335   0.0000       0.726033        19.7564 
 336   0.0000       0.727879        19.8066 
 337   0.0000       0.729720        19.8567 
 338   0.0000       0.732431        19.9304 
 339   0.0000       0.734204        19.9787 
 340   0.0000       0.735636        20.0177 
 341   0.0000       0.739807        20.1312 
 342   0.0000       0.742483        20.2040 
 343   0.0000       0.746279        20.3073 
 344   0.0000       0.749950        20.4072 
 345   0.0000       0.751045        20.4370 
 346   0.0000       0.752682        20.4815 
 347   0.0000       0.758221        20.6322 
 348   0.0000       0.763894        20.7866 
 349   0.0000       0.766269        20.8512 
 350   0.0000       0.769136        20.9293 
 351   0.0000       0.774331        21.0706 
 352   0.0000       0.780879        21.2488 
 353   0.0000       0.783727        21.3263 
 354   0.0000       0.793523        21.5929 
 355   0.0000       0.800093        21.7716 
 356   0.0000       0.804383        21.8884 
 357   0.0000       0.808690        22.0056 
 358   0.0000       0.812881        22.1196 
 359   0.0000       0.816438        22.2164 
 360   0.0000       0.826959        22.5027 
 361   0.0000       0.827772        22.5248 
 362   0.0000       0.830709        22.6048 
 363   0.0000       0.834133        22.6979 
 364   0.0000       0.840385        22.8680 
 365   0.0000       0.847653        23.0658 
 366   0.0000       0.850936        23.1551 
 367   0.0000       0.854741        23.2587 
 368   0.0000       0.858663        23.3654 
 369   0.0000       0.863863        23.5069 
 370   0.0000       0.865917        23.5628 
 371   0.0000       0.872932        23.7537 
 372   0.0000       0.876166        23.8417 
 373   0.0000       0.883940        24.0532 
 374   0.0000       0.890308        24.2265 
 375   0.0000       0.894319        24.3356 
 376   0.0000       0.896458        24.3939 
 377   0.0000       0.897616        24.4254 
 378   0.0000       0.900315        24.4988 
 379   0.0000       0.910351        24.7719 
 380   0.0000       0.913510        24.8579 
 381   0.0000       0.922356        25.0986 
 382   0.0000       0.925699        25.1895 
 383   0.0000       0.928914        25.2770 
 384   0.0000       0.935932        25.4680 
 385   0.0000       0.939938        25.5770 
 386   0.0000       0.949540        25.8383 
 387   0.0000       0.958583        26.0844 
 388   0.0000       0.964194        26.2370 
 389   0.0000       0.974279        26.5115 
 390   0.0000       0.978499        26.6263 
 391   0.0000       0.980952        26.6931 
 392   0.0000       0.985239        26.8097 
 393   0.0000       0.994783        27.0694 
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 847   0.0000       3.097142        84.2775 
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 850   0.0000       3.109264        84.6074 
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 864   0.0000       3.174656        86.3868 
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 867   0.0000       3.194434        86.9250 
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 1058   0.0000       4.013271       109.2067 
 1059   0.0000       4.018943       109.3610 
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 1063   0.0000       4.053405       110.2988 
 1064   0.0000       4.059757       110.4716 
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 1066   0.0000       4.080103       111.0252 
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 1077   0.0000       4.139108       112.6308 
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 1079   0.0000       4.152715       113.0011 
 1080   0.0000       4.158873       113.1687 
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 1082   0.0000       4.164292       113.3161 
 1083   0.0000       4.167108       113.3928 
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 1088   0.0000       4.198512       114.2473 
 1089   0.0000       4.199744       114.2808 
 1090   0.0000       4.203262       114.3766 
 1091   0.0000       4.206702       114.4702 
 1092   0.0000       4.209120       114.5360 
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 1096   0.0000       4.229847       115.1000 
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 1106   0.0000       4.281432       116.5037 
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 1111   0.0000       4.303068       117.0924 
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 1120   0.0000       4.339357       118.0799 
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 1123   0.0000       4.356137       118.5365 
 1124   0.0000       4.359245       118.6211 
 1125   0.0000       4.359971       118.6409 
 1126   0.0000       4.364751       118.7709 
 1127   0.0000       4.373967       119.0217 
 1128   0.0000       4.378214       119.1373 
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 1132   0.0000       4.418795       120.2415 
 1133   0.0000       4.421984       120.3283 
 1134   0.0000       4.425562       120.4257 
 1135   0.0000       4.428770       120.5130 
 1136   0.0000       4.430226       120.5526 
 1137   0.0000       4.446707       121.0011 
 1138   0.0000       4.456808       121.2759 
 1139   0.0000       4.461430       121.4017 
 1140   0.0000       4.467345       121.5626 
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 1147   0.0000       4.517970       122.9402 
 1148   0.0000       4.522911       123.0747 
 1149   0.0000       4.526492       123.1721 
 1150   0.0000       4.531860       123.3182 
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 1157   0.0000       4.572663       124.4285 
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 1159   0.0000       4.578036       124.5747 
 1160   0.0000       4.586928       124.8166 
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 1178   0.0000       4.702059       127.9495 
 1179   0.0000       4.703270       127.9825 
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 1186   0.0000       4.769788       129.7925 
 1187   0.0000       4.770853       129.8215 
 1188   0.0000       4.777639       130.0062 
 1189   0.0000       4.785085       130.2088 
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 1194   0.0000       4.809228       130.8658 
 1195   0.0000       4.821835       131.2088 
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 1197   0.0000       4.837608       131.6380 
 1198   0.0000       4.841909       131.7550 
 1199   0.0000       4.850882       131.9992 
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 1204   0.0000       4.905374       133.4820 
 1205   0.0000       4.912176       133.6671 
 1206   0.0000       4.920023       133.8806 
 1207   0.0000       4.956583       134.8755 
 1208   0.0000       4.967326       135.1678 
 1209   0.0000       4.995706       135.9401 
 1210   0.0000       4.998576       136.0182 
 1211   0.0000       5.011787       136.3776 
 1212   0.0000       5.025458       136.7497 
 1213   0.0000       5.034731       137.0020 
 1214   0.0000       5.046644       137.3262 
 1215   0.0000       5.074261       138.0777 
 1216   0.0000       5.082204       138.2938 
 1217   0.0000       5.093576       138.6033 
 1218   0.0000       5.096406       138.6803 
 1219   0.0000       5.100830       138.8006 
 1220   0.0000       5.128724       139.5597 
 1221   0.0000       5.141998       139.9209 
 1222   0.0000       5.161418       140.4493 
 1223   0.0000       5.167901       140.6257 
 1224   0.0000       5.180344       140.9643 
 1225   0.0000       5.207211       141.6954 
 1226   0.0000       5.216643       141.9521 
 1227   0.0000       5.218799       142.0107 
 1228   0.0000       5.224101       142.1550 
 1229   0.0000       5.228251       142.2679 
 1230   0.0000       5.229358       142.2981 
 1231   0.0000       5.232646       142.3875 
 1232   0.0000       5.237471       142.5188 
 1233   0.0000       5.242388       142.6526 
 1234   0.0000       5.243542       142.6840 
 1235   0.0000       5.251252       142.8938 
 1236   0.0000       5.266675       143.3135 
 1237   0.0000       5.268413       143.3608 
 1238   0.0000       5.274093       143.5154 
 1239   0.0000       5.294307       144.0654 
 1240   0.0000       5.295181       144.0892 
 1241   0.0000       5.327256       144.9620 
 1242   0.0000       5.330679       145.0552 
 1243   0.0000       5.336274       145.2074 
 1244   0.0000       5.343590       145.4065 
 1245   0.0000       5.354593       145.7059 
 1246   0.0000       5.361200       145.8857 
 1247   0.0000       5.370945       146.1508 
 1248   0.0000       5.380741       146.4174 
 1249   0.0000       5.385115       146.5364 
 1250   0.0000       5.398612       146.9037 
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 1252   0.0000       5.413348       147.3047 
 1253   0.0000       5.417105       147.4069 
 1254   0.0000       5.422216       147.5460 
 1255   0.0000       5.424693       147.6134 
 1256   0.0000       5.430855       147.7811 
 1257   0.0000       5.434899       147.8911 
 1258   0.0000       5.443164       148.1160 
 1259   0.0000       5.488130       149.3396 
 1260   0.0000      23.261210       632.9697 
 1261   0.0000      23.284010       633.5901 
 1262   0.0000      23.320116       634.5726 
 1263   0.0000      23.343159       635.1997 
 1264   0.0000      23.370257       635.9370 
 1265   0.0000      23.490903       639.2200 
 1266   0.0000      23.535797       640.4416 
 1267   0.0000      23.549348       640.8103 
 1268   0.0000      23.563832       641.2045 
 1269   0.0000      23.582115       641.7020 
 1270   0.0000      23.583497       641.7396 
 1271   0.0000      23.591239       641.9502 
 1272   0.0000      23.592713       641.9904 
 1273   0.0000      23.604854       642.3207 
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 1275   0.0000      23.621988       642.7870 
 1276   0.0000      23.625785       642.8903 
 1277   0.0000      23.636797       643.1899 
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 1279   0.0000      23.654336       643.6672 
 1280   0.0000      23.667837       644.0346 
 1281   0.0000      23.670527       644.1078 
 1282   0.0000      23.674692       644.2211 
 1283   0.0000      23.685230       644.5079 
 1284   0.0000      23.690905       644.6623 
 1285   0.0000      23.725025       645.5907 
 1286   0.0000      23.729490       645.7123 
 1287   0.0000      23.745050       646.1357 
 1288   0.0000      23.746629       646.1786 
 1289   0.0000      23.806102       647.7970 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.191030
   1 C :   -0.185374
   2 C :   -0.152514
   3 C :   -0.107039
   4 C :   -0.175801
   5 H :    0.102442
   6 H :    0.076274
   7 H :    0.092373
   8 H :    0.083394
   9 H :    0.087046
  10 H :    0.092865
  11 H :   -0.011835
  12 H :    0.094761
  13 H :    0.093623
  14 H :    0.086084
  15 C :   -0.083438
  16 C :   -0.178918
  17 C :   -0.093128
  18 C :   -0.212781
  19 C :   -0.190110
  20 H :    0.097615
  21 H :    0.038972
  22 H :    0.066320
  23 H :    0.086052
  24 H :    0.094931
  25 H :    0.062846
  26 H :    0.100021
  27 H :    0.081018
  28 H :    0.048268
  29 H :    0.084602
  30 C :   -0.167812
  31 C :   -0.165664
  32 C :   -0.169276
  33 C :   -0.159536
  34 C :   -0.185167
  35 H :    0.072148
  36 H :    0.088184
  37 H :    0.092892
  38 H :    0.070240
  39 H :    0.087170
  40 H :    0.094884
  41 H :    0.089946
  42 H :    0.086759
  43 H :    0.083575
  44 H :    0.093867
  45 C :   -0.191270
  46 C :   -0.137189
  47 C :   -0.198407
  48 C :   -0.132594
  49 C :   -0.167528
  50 H :    0.098039
  51 H :    0.083213
  52 H :    0.076131
  53 H :    0.079209
  54 H :    0.082644
  55 H :    0.085503
  56 H :    0.083900
  57 H :    0.070227
  58 H :    0.094433
  59 H :    0.076550
  60 C :   -0.184438
  61 C :   -0.166123
  62 C :   -0.164530
  63 C :   -0.169056
  64 C :   -0.144939
  65 H :    0.074242
  66 H :    0.095377
  67 H :    0.078404
  68 H :    0.084206
  69 H :    0.078468
  70 H :    0.089387
  71 H :    0.092968
  72 H :    0.074164
  73 H :    0.081020
  74 H :    0.080376
  75 C :   -0.205355
  76 C :   -0.118321
  77 C :   -0.203593
  78 C :   -0.114933
  79 C :   -0.164297
  80 H :    0.082002
  81 H :    0.089486
  82 H :    0.099991
  83 H :    0.070915
  84 H :    0.071073
  85 H :    0.085065
  86 H :    0.038880
  87 H :    0.097915
  88 H :    0.084321
  89 H :    0.084711
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236955
   1 C :   -0.242080
   2 C :   -0.246821
   3 C :   -0.233743
   4 C :   -0.236951
   5 H :    0.115635
   6 H :    0.120537
   7 H :    0.122465
   8 H :    0.120794
   9 H :    0.120626
  10 H :    0.122673
  11 H :    0.130805
  12 H :    0.116133
  13 H :    0.117279
  14 H :    0.120122
  15 C :   -0.250546
  16 C :   -0.249187
  17 C :   -0.230849
  18 C :   -0.247666
  19 C :   -0.260230
  20 H :    0.118132
  21 H :    0.135445
  22 H :    0.131472
  23 H :    0.124261
  24 H :    0.117814
  25 H :    0.123787
  26 H :    0.119560
  27 H :    0.122952
  28 H :    0.127301
  29 H :    0.118208
  30 C :   -0.230480
  31 C :   -0.245543
  32 C :   -0.244988
  33 C :   -0.251299
  34 C :   -0.239685
  35 H :    0.135507
  36 H :    0.116063
  37 H :    0.119881
  38 H :    0.107307
  39 H :    0.122482
  40 H :    0.121242
  41 H :    0.114627
  42 H :    0.125412
  43 H :    0.123825
  44 H :    0.109631
  45 C :   -0.226086
  46 C :   -0.247178
  47 C :   -0.270931
  48 C :   -0.254214
  49 C :   -0.216449
  50 H :    0.111349
  51 H :    0.119295
  52 H :    0.133831
  53 H :    0.127679
  54 H :    0.128280
  55 H :    0.124566
  56 H :    0.122381
  57 H :    0.123673
  58 H :    0.107810
  59 H :    0.112507
  60 C :   -0.259080
  61 C :   -0.243236
  62 C :   -0.229547
  63 C :   -0.227529
  64 C :   -0.230969
  65 H :    0.121804
  66 H :    0.123314
  67 H :    0.124244
  68 H :    0.119292
  69 H :    0.114244
  70 H :    0.111003
  71 H :    0.115573
  72 H :    0.125923
  73 H :    0.114044
  74 H :    0.124362
  75 C :   -0.237197
  76 C :   -0.236138
  77 C :   -0.241989
  78 C :   -0.238473
  79 C :   -0.237071
  80 H :    0.122065
  81 H :    0.112065
  82 H :    0.116928
  83 H :    0.123549
  84 H :    0.119488
  85 H :    0.121096
  86 H :    0.128596
  87 H :    0.111114
  88 H :    0.123684
  89 H :    0.117374

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782770  s :     2.782770
      pz      :     1.030390  p :     3.036807
      px      :     1.003685
      py      :     1.002731
      dz2     :     0.070204  d :     0.379375
      dxz     :     0.069551
      dyz     :     0.061727
      dx2y2   :     0.091033
      dxy     :     0.086860
      f0      :     0.003695  f :     0.038003
      f+1     :     0.002532
      f-1     :     0.003987
      f+2     :     0.006421
      f-2     :     0.007501
      f+3     :     0.005795
      f-3     :     0.008072
  1 C s       :     2.785619  s :     2.785619
      pz      :     1.016425  p :     3.020723
      px      :     1.009700
      py      :     0.994597
      dz2     :     0.043718  d :     0.396608
      dxz     :     0.086766
      dyz     :     0.081705
      dx2y2   :     0.100892
      dxy     :     0.083527
      f0      :     0.003106  f :     0.039131
      f+1     :     0.006109
      f-1     :     0.004194
      f+2     :     0.006272
      f-2     :     0.003054
      f+3     :     0.006680
      f-3     :     0.009716
  2 C s       :     2.769659  s :     2.769659
      pz      :     1.021159  p :     3.038201
      px      :     1.016059
      py      :     1.000984
      dz2     :     0.048639  d :     0.398567
      dxz     :     0.085917
      dyz     :     0.077970
      dx2y2   :     0.095482
      dxy     :     0.090560
      f0      :     0.004116  f :     0.040394
      f+1     :     0.004444
      f-1     :     0.004470
      f+2     :     0.005202
      f-2     :     0.004692
      f+3     :     0.008996
      f-3     :     0.008474
  3 C s       :     2.791223  s :     2.791223
      pz      :     1.019004  p :     3.029521
      px      :     1.007066
      py      :     1.003451
      dz2     :     0.089228  d :     0.377250
      dxz     :     0.036017
      dyz     :     0.069110
      dx2y2   :     0.093009
      dxy     :     0.089887
      f0      :     0.003966  f :     0.035749
      f+1     :     0.002877
      f-1     :     0.004500
      f+2     :     0.006678
      f-2     :     0.003792
      f+3     :     0.007643
      f-3     :     0.006293
  4 C s       :     2.789642  s :     2.789642
      pz      :     1.024245  p :     3.028729
      px      :     1.003519
      py      :     1.000966
      dz2     :     0.051718  d :     0.381735
      dxz     :     0.069256
      dyz     :     0.082244
      dx2y2   :     0.078399
      dxy     :     0.100118
      f0      :     0.003399  f :     0.036845
      f+1     :     0.006204
      f-1     :     0.003981
      f+2     :     0.002914
      f-2     :     0.005674
      f+3     :     0.008049
      f-3     :     0.006623
  5 H s       :     0.824342  s :     0.824342
      pz      :     0.032714  p :     0.060024
      px      :     0.015680
      py      :     0.011630
  6 H s       :     0.819977  s :     0.819977
      pz      :     0.018911  p :     0.059486
      px      :     0.026442
      py      :     0.014133
  7 H s       :     0.823779  s :     0.823779
      pz      :     0.025434  p :     0.053756
      px      :     0.016268
      py      :     0.012054
  8 H s       :     0.822526  s :     0.822526
      pz      :     0.020771  p :     0.056681
      px      :     0.011711
      py      :     0.024199
  9 H s       :     0.817791  s :     0.817791
      pz      :     0.029379  p :     0.061584
      px      :     0.015531
      py      :     0.016673
 10 H s       :     0.815903  s :     0.815903
      pz      :     0.027273  p :     0.061424
      px      :     0.017737
      py      :     0.016413
 11 H s       :     0.813954  s :     0.813954
      pz      :     0.031442  p :     0.055241
      px      :     0.011231
      py      :     0.012568
 12 H s       :     0.823644  s :     0.823644
      pz      :     0.015067  p :     0.060223
      px      :     0.030419
      py      :     0.014736
 13 H s       :     0.824342  s :     0.824342
      pz      :     0.018031  p :     0.058379
      px      :     0.016381
      py      :     0.023967
 14 H s       :     0.823568  s :     0.823568
      pz      :     0.026904  p :     0.056310
      px      :     0.013973
      py      :     0.015433
 15 C s       :     2.770123  s :     2.770123
      pz      :     1.021109  p :     3.031092
      px      :     1.012298
      py      :     0.997686
      dz2     :     0.085346  d :     0.407327
      dxz     :     0.073511
      dyz     :     0.061294
      dx2y2   :     0.088633
      dxy     :     0.098544
      f0      :     0.004133  f :     0.042004
      f+1     :     0.006342
      f-1     :     0.002633
      f+2     :     0.004775
      f-2     :     0.008201
      f+3     :     0.009045
      f-3     :     0.006876
 16 C s       :     2.773968  s :     2.773968
      pz      :     1.017191  p :     3.020847
      px      :     0.996164
      py      :     1.007492
      dz2     :     0.037864  d :     0.413615
      dxz     :     0.105535
      dyz     :     0.064063
      dx2y2   :     0.103919
      dxy     :     0.102235
      f0      :     0.003288  f :     0.040757
      f+1     :     0.004191
      f-1     :     0.005107
      f+2     :     0.004170
      f-2     :     0.005792
      f+3     :     0.007256
      f-3     :     0.010952
 17 C s       :     2.774618  s :     2.774618
      pz      :     1.022256  p :     3.030769
      px      :     1.004006
      py      :     1.004507
      dz2     :     0.042954  d :     0.385809
      dxz     :     0.062988
      dyz     :     0.103042
      dx2y2   :     0.085937
      dxy     :     0.090887
      f0      :     0.003506  f :     0.039653
      f+1     :     0.004786
      f-1     :     0.005160
      f+2     :     0.004440
      f-2     :     0.004801
      f+3     :     0.007732
      f-3     :     0.009230
 18 C s       :     2.771649  s :     2.771649
      pz      :     1.018209  p :     3.034044
      px      :     1.001445
      py      :     1.014389
      dz2     :     0.056202  d :     0.400289
      dxz     :     0.078329
      dyz     :     0.076248
      dx2y2   :     0.095597
      dxy     :     0.093912
      f0      :     0.004765  f :     0.041684
      f+1     :     0.004135
      f-1     :     0.003590
      f+2     :     0.006744
      f-2     :     0.004911
      f+3     :     0.009894
      f-3     :     0.007645
 19 C s       :     2.766867  s :     2.766867
      pz      :     1.003272  p :     3.019428
      px      :     1.002298
      py      :     1.013858
      dz2     :     0.087437  d :     0.430483
      dxz     :     0.049396
      dyz     :     0.087158
      dx2y2   :     0.104240
      dxy     :     0.102252
      f0      :     0.005095  f :     0.043452
      f+1     :     0.004035
      f-1     :     0.005824
      f+2     :     0.007456
      f-2     :     0.004302
      f+3     :     0.009896
      f-3     :     0.006845
 20 H s       :     0.822796  s :     0.822796
      pz      :     0.031497  p :     0.059072
      px      :     0.014073
      py      :     0.013503
 21 H s       :     0.811181  s :     0.811181
      pz      :     0.014797  p :     0.053374
      px      :     0.013125
      py      :     0.025452
 22 H s       :     0.814687  s :     0.814687
      pz      :     0.022854  p :     0.053840
      px      :     0.018608
      py      :     0.012378
 23 H s       :     0.819624  s :     0.819624
      pz      :     0.024283  p :     0.056115
      px      :     0.019583
      py      :     0.012249
 24 H s       :     0.822288  s :     0.822288
      pz      :     0.024741  p :     0.059898
      px      :     0.015925
      py      :     0.019233
 25 H s       :     0.816492  s :     0.816492
      pz      :     0.028840  p :     0.059721
      px      :     0.012961
      py      :     0.017920
 26 H s       :     0.820440  s :     0.820440
      pz      :     0.031626  p :     0.060000
      px      :     0.014124
      py      :     0.014250
 27 H s       :     0.819894  s :     0.819894
      pz      :     0.022206  p :     0.057154
      px      :     0.020464
      py      :     0.014484
 28 H s       :     0.821623  s :     0.821623
      pz      :     0.027729  p :     0.051076
      px      :     0.010608
      py      :     0.012739
 29 H s       :     0.822097  s :     0.822097
      pz      :     0.015850  p :     0.059694
      px      :     0.028851
      py      :     0.014993
 30 C s       :     2.788879  s :     2.788879
      pz      :     1.012092  p :     3.018956
      px      :     0.993400
      py      :     1.013464
      dz2     :     0.092677  d :     0.383795
      dxz     :     0.081968
      dyz     :     0.038979
      dx2y2   :     0.065367
      dxy     :     0.104804
      f0      :     0.004111  f :     0.038850
      f+1     :     0.006392
      f-1     :     0.004447
      f+2     :     0.004347
      f-2     :     0.006958
      f+3     :     0.007082
      f-3     :     0.005514
 31 C s       :     2.773242  s :     2.773242
      pz      :     1.008036  p :     3.035066
      px      :     1.014094
      py      :     1.012936
      dz2     :     0.086662  d :     0.395424
      dxz     :     0.057571
      dyz     :     0.094923
      dx2y2   :     0.075588
      dxy     :     0.080680
      f0      :     0.006804  f :     0.041811
      f+1     :     0.007839
      f-1     :     0.005426
      f+2     :     0.004581
      f-2     :     0.005086
      f+3     :     0.004008
      f-3     :     0.008067
 32 C s       :     2.776772  s :     2.776772
      pz      :     1.012455  p :     3.025814
      px      :     0.999250
      py      :     1.014110
      dz2     :     0.079428  d :     0.401939
      dxz     :     0.116026
      dyz     :     0.050944
      dx2y2   :     0.103860
      dxy     :     0.051682
      f0      :     0.005828  f :     0.040462
      f+1     :     0.005456
      f-1     :     0.006703
      f+2     :     0.005631
      f-2     :     0.005752
      f+3     :     0.005600
      f-3     :     0.005493
 33 C s       :     2.762455  s :     2.762455
      pz      :     1.000175  p :     3.032870
      px      :     1.011138
      py      :     1.021558
      dz2     :     0.106536  d :     0.413386
      dxz     :     0.054818
      dyz     :     0.069416
      dx2y2   :     0.071031
      dxy     :     0.111585
      f0      :     0.004319  f :     0.042588
      f+1     :     0.004881
      f-1     :     0.007681
      f+2     :     0.007469
      f-2     :     0.005513
      f+3     :     0.007188
      f-3     :     0.005537
 34 C s       :     2.769514  s :     2.769514
      pz      :     1.013991  p :     3.035582
      px      :     0.996270
      py      :     1.025321
      dz2     :     0.071819  d :     0.393884
      dxz     :     0.093122
      dyz     :     0.079614
      dx2y2   :     0.100726
      dxy     :     0.048604
      f0      :     0.008599  f :     0.040705
      f+1     :     0.004428
      f-1     :     0.004223
      f+2     :     0.006106
      f-2     :     0.007209
      f+3     :     0.004994
      f-3     :     0.005147
 35 H s       :     0.812821  s :     0.812821
      pz      :     0.009193  p :     0.051672
      px      :     0.020123
      py      :     0.022356
 36 H s       :     0.821429  s :     0.821429
      pz      :     0.032537  p :     0.062509
      px      :     0.015181
      py      :     0.014791
 37 H s       :     0.825747  s :     0.825747
      pz      :     0.023200  p :     0.054373
      px      :     0.011187
      py      :     0.019985
 38 H s       :     0.824280  s :     0.824280
      pz      :     0.016848  p :     0.068413
      px      :     0.030532
      py      :     0.021033
 39 H s       :     0.819987  s :     0.819987
      pz      :     0.012291  p :     0.057531
      px      :     0.012981
      py      :     0.032259
 40 H s       :     0.822020  s :     0.822020
      pz      :     0.019835  p :     0.056738
      px      :     0.024495
      py      :     0.012408
 41 H s       :     0.819589  s :     0.819589
      pz      :     0.015858  p :     0.065784
      px      :     0.025163
      py      :     0.024764
 42 H s       :     0.819937  s :     0.819937
      pz      :     0.029232  p :     0.054650
      px      :     0.011175
      py      :     0.014243
 43 H s       :     0.820303  s :     0.820303
      pz      :     0.015606  p :     0.055872
      px      :     0.027350
      py      :     0.012916
 44 H s       :     0.825426  s :     0.825426
      pz      :     0.017449  p :     0.064943
      px      :     0.014959
      py      :     0.032535
 45 C s       :     2.793181  s :     2.793181
      pz      :     1.021029  p :     3.032827
      px      :     0.993147
      py      :     1.018650
      dz2     :     0.096196  d :     0.364893
      dxz     :     0.067969
      dyz     :     0.026253
      dx2y2   :     0.105787
      dxy     :     0.068689
      f0      :     0.003828  f :     0.035185
      f+1     :     0.004570
      f-1     :     0.003993
      f+2     :     0.004820
      f-2     :     0.006701
      f+3     :     0.004739
      f-3     :     0.006533
 46 C s       :     2.776084  s :     2.776084
      pz      :     1.017741  p :     3.028954
      px      :     1.003528
      py      :     1.007686
      dz2     :     0.058091  d :     0.399781
      dxz     :     0.091955
      dyz     :     0.090677
      dx2y2   :     0.053064
      dxy     :     0.105994
      f0      :     0.006564  f :     0.042359
      f+1     :     0.005313
      f-1     :     0.005033
      f+2     :     0.006330
      f-2     :     0.006529
      f+3     :     0.006466
      f-3     :     0.006123
 47 C s       :     2.761045  s :     2.761045
      pz      :     0.999241  p :     3.021388
      px      :     1.017529
      py      :     1.004617
      dz2     :     0.122871  d :     0.442147
      dxz     :     0.076620
      dyz     :     0.048375
      dx2y2   :     0.088838
      dxy     :     0.105443
      f0      :     0.005316  f :     0.046351
      f+1     :     0.005635
      f-1     :     0.005468
      f+2     :     0.009927
      f-2     :     0.005419
      f+3     :     0.008427
      f-3     :     0.006160
 48 C s       :     2.761300  s :     2.761300
      pz      :     1.007801  p :     3.022485
      px      :     1.012634
      py      :     1.002049
      dz2     :     0.054045  d :     0.426713
      dxz     :     0.109281
      dyz     :     0.074880
      dx2y2   :     0.097941
      dxy     :     0.090565
      f0      :     0.003604  f :     0.043716
      f+1     :     0.008956
      f-1     :     0.004051
      f+2     :     0.006952
      f-2     :     0.004981
      f+3     :     0.006071
      f-3     :     0.009102
 49 C s       :     2.785449  s :     2.785449
      pz      :     1.028658  p :     3.033512
      px      :     0.985978
      py      :     1.018876
      dz2     :     0.042781  d :     0.361500
      dxz     :     0.103011
      dyz     :     0.067385
      dx2y2   :     0.062135
      dxy     :     0.086188
      f0      :     0.003435  f :     0.035987
      f+1     :     0.004660
      f-1     :     0.006056
      f+2     :     0.003991
      f-2     :     0.005400
      f+3     :     0.006081
      f-3     :     0.006362
 50 H s       :     0.827558  s :     0.827558
      pz      :     0.013327  p :     0.061093
      px      :     0.012284
      py      :     0.035482
 51 H s       :     0.821602  s :     0.821602
      pz      :     0.032628  p :     0.059103
      px      :     0.012872
      py      :     0.013603
 52 H s       :     0.811352  s :     0.811352
      pz      :     0.018939  p :     0.054816
      px      :     0.016302
      py      :     0.019575
 53 H s       :     0.815504  s :     0.815504
      pz      :     0.016948  p :     0.056818
      px      :     0.017619
      py      :     0.022250
 54 H s       :     0.816550  s :     0.816550
      pz      :     0.011897  p :     0.055171
      px      :     0.015574
      py      :     0.027699
 55 H s       :     0.822636  s :     0.822636
      pz      :     0.030571  p :     0.052797
      px      :     0.010451
      py      :     0.011776
 56 H s       :     0.818964  s :     0.818964
      pz      :     0.018944  p :     0.058655
      px      :     0.012969
      py      :     0.026742
 57 H s       :     0.815807  s :     0.815807
      pz      :     0.026783  p :     0.060520
      px      :     0.019706
      py      :     0.014031
 58 H s       :     0.827366  s :     0.827366
      pz      :     0.026254  p :     0.064823
      px      :     0.023005
      py      :     0.015565
 59 H s       :     0.825849  s :     0.825849
      pz      :     0.022099  p :     0.061644
      px      :     0.019282
      py      :     0.020263
 60 C s       :     2.776206  s :     2.776206
      pz      :     1.015158  p :     3.031793
      px      :     1.016014
      py      :     1.000622
      dz2     :     0.072841  d :     0.409645
      dxz     :     0.071239
      dyz     :     0.071740
      dx2y2   :     0.087340
      dxy     :     0.106485
      f0      :     0.004161  f :     0.041436
      f+1     :     0.003920
      f-1     :     0.002606
      f+2     :     0.007020
      f-2     :     0.008532
      f+3     :     0.006596
      f-3     :     0.008600
 61 C s       :     2.781485  s :     2.781485
      pz      :     1.011874  p :     3.020380
      px      :     1.009590
      py      :     0.998916
      dz2     :     0.049518  d :     0.401672
      dxz     :     0.101452
      dyz     :     0.078400
      dx2y2   :     0.093624
      dxy     :     0.078678
      f0      :     0.003562  f :     0.039699
      f+1     :     0.007862
      f-1     :     0.004412
      f+2     :     0.005681
      f-2     :     0.003931
      f+3     :     0.006032
      f-3     :     0.008219
 62 C s       :     2.774077  s :     2.774077
      pz      :     1.025640  p :     3.036466
      px      :     1.006724
      py      :     1.004102
      dz2     :     0.068399  d :     0.380486
      dxz     :     0.073087
      dyz     :     0.066980
      dx2y2   :     0.078783
      dxy     :     0.093237
      f0      :     0.003687  f :     0.038518
      f+1     :     0.003050
      f-1     :     0.005641
      f+2     :     0.004954
      f-2     :     0.007833
      f+3     :     0.006349
      f-3     :     0.007004
 63 C s       :     2.789610  s :     2.789610
      pz      :     1.014804  p :     3.035745
      px      :     1.010067
      py      :     1.010873
      dz2     :     0.088680  d :     0.366034
      dxz     :     0.071243
      dyz     :     0.036717
      dx2y2   :     0.095089
      dxy     :     0.074306
      f0      :     0.005236  f :     0.036140
      f+1     :     0.005113
      f-1     :     0.003006
      f+2     :     0.003827
      f-2     :     0.006024
      f+3     :     0.007465
      f-3     :     0.005468
 64 C s       :     2.789872  s :     2.789872
      pz      :     1.017358  p :     3.026452
      px      :     0.993288
      py      :     1.015806
      dz2     :     0.064896  d :     0.377721
      dxz     :     0.057940
      dyz     :     0.090244
      dx2y2   :     0.096550
      dxy     :     0.068090
      f0      :     0.004290  f :     0.036924
      f+1     :     0.003022
      f-1     :     0.007295
      f+2     :     0.005294
      f-2     :     0.004007
      f+3     :     0.006641
      f-3     :     0.006375
 65 H s       :     0.819928  s :     0.819928
      pz      :     0.018519  p :     0.058268
      px      :     0.018478
      py      :     0.021271
 66 H s       :     0.821868  s :     0.821868
      pz      :     0.030613  p :     0.054818
      px      :     0.011206
      py      :     0.012999
 67 H s       :     0.821940  s :     0.821940
      pz      :     0.024191  p :     0.053817
      px      :     0.018330
      py      :     0.011296
 68 H s       :     0.822764  s :     0.822764
      pz      :     0.018867  p :     0.057944
      px      :     0.012731
      py      :     0.026347
 69 H s       :     0.821424  s :     0.821424
      pz      :     0.019484  p :     0.064332
      px      :     0.026349
      py      :     0.018499
 70 H s       :     0.823882  s :     0.823882
      pz      :     0.031967  p :     0.065115
      px      :     0.016861
      py      :     0.016287
 71 H s       :     0.823252  s :     0.823252
      pz      :     0.014180  p :     0.061176
      px      :     0.013570
      py      :     0.033425
 72 H s       :     0.815577  s :     0.815577
      pz      :     0.032197  p :     0.058499
      px      :     0.014105
      py      :     0.012198
 73 H s       :     0.821232  s :     0.821232
      pz      :     0.031746  p :     0.064723
      px      :     0.014253
      py      :     0.018724
 74 H s       :     0.824331  s :     0.824331
      pz      :     0.013663  p :     0.051307
      px      :     0.027751
      py      :     0.009893
 75 C s       :     2.788575  s :     2.788575
      pz      :     1.000567  p :     3.029967
      px      :     0.999687
      py      :     1.029714
      dz2     :     0.049721  d :     0.381255
      dxz     :     0.092246
      dyz     :     0.104887
      dx2y2   :     0.079878
      dxy     :     0.054523
      f0      :     0.005328  f :     0.037400
      f+1     :     0.009584
      f-1     :     0.002006
      f+2     :     0.005807
      f-2     :     0.005020
      f+3     :     0.003243
      f-3     :     0.006412
 76 C s       :     2.776434  s :     2.776434
      pz      :     1.007449  p :     3.040011
      px      :     1.007105
      py      :     1.025457
      dz2     :     0.086384  d :     0.380709
      dxz     :     0.097770
      dyz     :     0.065337
      dx2y2   :     0.058993
      dxy     :     0.072225
      f0      :     0.006108  f :     0.038984
      f+1     :     0.007106
      f-1     :     0.004642
      f+2     :     0.005817
      f-2     :     0.007720
      f+3     :     0.004638
      f-3     :     0.002952
 77 C s       :     2.796467  s :     2.796467
      pz      :     1.004671  p :     3.020324
      px      :     0.997717
      py      :     1.017935
      dz2     :     0.080905  d :     0.387688
      dxz     :     0.098751
      dyz     :     0.057599
      dx2y2   :     0.075983
      dxy     :     0.074450
      f0      :     0.005741  f :     0.037511
      f+1     :     0.007587
      f-1     :     0.004935
      f+2     :     0.004753
      f-2     :     0.005058
      f+3     :     0.004547
      f-3     :     0.004890
 78 C s       :     2.793370  s :     2.793370
      pz      :     1.003228  p :     3.037279
      px      :     1.000072
      py      :     1.033979
      dz2     :     0.062722  d :     0.371790
      dxz     :     0.084811
      dyz     :     0.097584
      dx2y2   :     0.071138
      dxy     :     0.055536
      f0      :     0.007531  f :     0.036034
      f+1     :     0.005750
      f-1     :     0.003158
      f+2     :     0.006448
      f-2     :     0.004020
      f+3     :     0.003587
      f-3     :     0.005539
 79 C s       :     2.794884  s :     2.794884
      pz      :     1.003000  p :     3.029349
      px      :     1.007289
      py      :     1.019060
      dz2     :     0.099697  d :     0.375783
      dxz     :     0.087104
      dyz     :     0.057448
      dx2y2   :     0.029296
      dxy     :     0.102238
      f0      :     0.005590  f :     0.037055
      f+1     :     0.007140
      f-1     :     0.006543
      f+2     :     0.006607
      f-2     :     0.004398
      f+3     :     0.005292
      f-3     :     0.001485
 80 H s       :     0.819936  s :     0.819936
      pz      :     0.020498  p :     0.057999
      px      :     0.012489
      py      :     0.025012
 81 H s       :     0.826683  s :     0.826683
      pz      :     0.020085  p :     0.061253
      px      :     0.013302
      py      :     0.027867
 82 H s       :     0.822388  s :     0.822388
      pz      :     0.012041  p :     0.060684
      px      :     0.016261
      py      :     0.032381
 83 H s       :     0.810792  s :     0.810792
      pz      :     0.020639  p :     0.065659
      px      :     0.021284
      py      :     0.023736
 84 H s       :     0.826633  s :     0.826633
      pz      :     0.021633  p :     0.053879
      px      :     0.016196
      py      :     0.016050
 85 H s       :     0.823734  s :     0.823734
      pz      :     0.010995  p :     0.055170
      px      :     0.013707
      py      :     0.030468
 86 H s       :     0.814931  s :     0.814931
      pz      :     0.018863  p :     0.056472
      px      :     0.012513
      py      :     0.025096
 87 H s       :     0.826576  s :     0.826576
      pz      :     0.019930  p :     0.062310
      px      :     0.014768
      py      :     0.027612
 88 H s       :     0.821191  s :     0.821191
      pz      :     0.011059  p :     0.055125
      px      :     0.017920
      py      :     0.026146
 89 H s       :     0.822897  s :     0.822897
      pz      :     0.013559  p :     0.059729
      px      :     0.018165
      py      :     0.028005


                      *****************************
                      * 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      6.1910     6.0000    -0.1910     3.8989     3.8989    -0.0000
  1 C      6.1854     6.0000    -0.1854     3.8802     3.8802    -0.0000
  2 C      6.1525     6.0000    -0.1525     3.9049     3.9049    -0.0000
  3 C      6.1070     6.0000    -0.1070     3.8596     3.8596     0.0000
  4 C      6.1758     6.0000    -0.1758     3.8879     3.8879    -0.0000
  5 H      0.8976     1.0000     0.1024     0.9718     0.9718    -0.0000
  6 H      0.9237     1.0000     0.0763     0.9762     0.9762    -0.0000
  7 H      0.9076     1.0000     0.0924     0.9693     0.9693     0.0000
  8 H      0.9166     1.0000     0.0834     0.9778     0.9778     0.0000
  9 H      0.9130     1.0000     0.0870     0.9754     0.9754    -0.0000
 10 H      0.9071     1.0000     0.0929     0.9737     0.9737     0.0000
 11 H      1.0118     1.0000    -0.0118     1.0112     1.0112     0.0000
 12 H      0.9052     1.0000     0.0948     0.9780     0.9780     0.0000
 13 H      0.9064     1.0000     0.0936     0.9695     0.9695    -0.0000
 14 H      0.9139     1.0000     0.0861     0.9726     0.9726    -0.0000
 15 C      6.0834     6.0000    -0.0834     3.8556     3.8556    -0.0000
 16 C      6.1789     6.0000    -0.1789     3.9478     3.9478    -0.0000
 17 C      6.0931     6.0000    -0.0931     3.9095     3.9095    -0.0000
 18 C      6.2128     6.0000    -0.2128     3.8957     3.8957    -0.0000
 19 C      6.1901     6.0000    -0.1901     3.9217     3.9217    -0.0000
 20 H      0.9024     1.0000     0.0976     0.9707     0.9707     0.0000
 21 H      0.9610     1.0000     0.0390     1.0081     1.0081     0.0000
 22 H      0.9337     1.0000     0.0663     0.9804     0.9804    -0.0000
 23 H      0.9139     1.0000     0.0861     0.9769     0.9769    -0.0000
 24 H      0.9051     1.0000     0.0949     0.9743     0.9743    -0.0000
 25 H      0.9372     1.0000     0.0628     0.9895     0.9895    -0.0000
 26 H      0.9000     1.0000     0.1000     0.9685     0.9685    -0.0000
 27 H      0.9190     1.0000     0.0810     0.9723     0.9723    -0.0000
 28 H      0.9517     1.0000     0.0483     0.9770     0.9770    -0.0000
 29 H      0.9154     1.0000     0.0846     0.9787     0.9787    -0.0000
 30 C      6.1678     6.0000    -0.1678     3.8591     3.8591    -0.0000
 31 C      6.1657     6.0000    -0.1657     3.8610     3.8610    -0.0000
 32 C      6.1693     6.0000    -0.1693     3.8606     3.8606     0.0000
 33 C      6.1595     6.0000    -0.1595     3.8645     3.8645     0.0000
 34 C      6.1852     6.0000    -0.1852     3.9026     3.9026     0.0000
 35 H      0.9279     1.0000     0.0721     0.9785     0.9785     0.0000
 36 H      0.9118     1.0000     0.0882     0.9793     0.9793    -0.0000
 37 H      0.9071     1.0000     0.0929     0.9731     0.9731     0.0000
 38 H      0.9298     1.0000     0.0702     0.9828     0.9828    -0.0000
 39 H      0.9128     1.0000     0.0872     0.9722     0.9722     0.0000
 40 H      0.9051     1.0000     0.0949     0.9683     0.9683     0.0000
 41 H      0.9101     1.0000     0.0899     0.9733     0.9733     0.0000
 42 H      0.9132     1.0000     0.0868     0.9737     0.9737     0.0000
 43 H      0.9164     1.0000     0.0836     0.9763     0.9763     0.0000
 44 H      0.9061     1.0000     0.0939     0.9764     0.9764    -0.0000
 45 C      6.1913     6.0000    -0.1913     3.8836     3.8836     0.0000
 46 C      6.1372     6.0000    -0.1372     3.8702     3.8702    -0.0000
 47 C      6.1984     6.0000    -0.1984     3.9165     3.9165    -0.0000
 48 C      6.1326     6.0000    -0.1326     3.8940     3.8940     0.0000
 49 C      6.1675     6.0000    -0.1675     3.8826     3.8826     0.0000
 50 H      0.9020     1.0000     0.0980     0.9680     0.9680    -0.0000
 51 H      0.9168     1.0000     0.0832     0.9758     0.9758     0.0000
 52 H      0.9239     1.0000     0.0761     0.9746     0.9746     0.0000
 53 H      0.9208     1.0000     0.0792     0.9821     0.9821     0.0000
 54 H      0.9174     1.0000     0.0826     0.9721     0.9721     0.0000
 55 H      0.9145     1.0000     0.0855     0.9698     0.9698     0.0000
 56 H      0.9161     1.0000     0.0839     0.9724     0.9724    -0.0000
 57 H      0.9298     1.0000     0.0702     0.9780     0.9780    -0.0000
 58 H      0.9056     1.0000     0.0944     0.9787     0.9787     0.0000
 59 H      0.9235     1.0000     0.0765     0.9782     0.9782    -0.0000
 60 C      6.1844     6.0000    -0.1844     3.8964     3.8964     0.0000
 61 C      6.1661     6.0000    -0.1661     3.8868     3.8868    -0.0000
 62 C      6.1645     6.0000    -0.1645     3.9017     3.9017    -0.0000
 63 C      6.1691     6.0000    -0.1691     3.8831     3.8831     0.0000
 64 C      6.1449     6.0000    -0.1449     3.8925     3.8925     0.0000
 65 H      0.9258     1.0000     0.0742     0.9723     0.9723     0.0000
 66 H      0.9046     1.0000     0.0954     0.9725     0.9725     0.0000
 67 H      0.9216     1.0000     0.0784     0.9735     0.9735    -0.0000
 68 H      0.9158     1.0000     0.0842     0.9735     0.9735    -0.0000
 69 H      0.9215     1.0000     0.0785     0.9786     0.9786    -0.0000
 70 H      0.9106     1.0000     0.0894     0.9770     0.9770    -0.0000
 71 H      0.9070     1.0000     0.0930     0.9767     0.9767    -0.0000
 72 H      0.9258     1.0000     0.0742     0.9825     0.9825     0.0000
 73 H      0.9190     1.0000     0.0810     0.9805     0.9805    -0.0000
 74 H      0.9196     1.0000     0.0804     0.9764     0.9764     0.0000
 75 C      6.2054     6.0000    -0.2054     3.8862     3.8862     0.0000
 76 C      6.1183     6.0000    -0.1183     3.9116     3.9116    -0.0000
 77 C      6.2036     6.0000    -0.2036     3.9074     3.9074    -0.0000
 78 C      6.1149     6.0000    -0.1149     3.8583     3.8583     0.0000
 79 C      6.1643     6.0000    -0.1643     3.8860     3.8860    -0.0000
 80 H      0.9180     1.0000     0.0820     0.9713     0.9713     0.0000
 81 H      0.9105     1.0000     0.0895     0.9775     0.9775     0.0000
 82 H      0.9000     1.0000     0.1000     0.9711     0.9711     0.0000
 83 H      0.9291     1.0000     0.0709     0.9837     0.9837    -0.0000
 84 H      0.9289     1.0000     0.0711     0.9736     0.9736     0.0000
 85 H      0.9149     1.0000     0.0851     0.9687     0.9687     0.0000
 86 H      0.9611     1.0000     0.0389     1.0047     1.0047    -0.0000
 87 H      0.9021     1.0000     0.0979     0.9778     0.9778     0.0000
 88 H      0.9157     1.0000     0.0843     0.9724     0.9724    -0.0000
 89 H      0.9153     1.0000     0.0847     0.9777     0.9777    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9627 B(  0-C ,  4-C ) :   0.9746 B(  0-C ,  5-H ) :   0.9859 
B(  0-C ,  6-H ) :   0.9994 B(  1-C ,  2-C ) :   0.9751 B(  1-C ,  7-H ) :   0.9905 
B(  1-C ,  8-H ) :   0.9953 B(  2-C ,  3-C ) :   0.9666 B(  2-C ,  9-H ) :   0.9925 
B(  2-C , 10-H ) :   0.9895 B(  3-C ,  4-C ) :   0.9544 B(  3-C , 11-H ) :   1.0025 
B(  3-C , 12-H ) :   0.9871 B(  4-C , 13-H ) :   0.9929 B(  4-C , 14-H ) :   0.9895 
B( 15-C , 16-C ) :   0.9667 B( 15-C , 19-C ) :   0.9739 B( 15-C , 20-H ) :   0.9803 
B( 15-C , 21-H ) :   1.0024 B( 16-C , 17-C ) :   0.9931 B( 16-C , 22-H ) :   0.9942 
B( 16-C , 23-H ) :   0.9898 B( 17-C , 18-C ) :   0.9569 B( 17-C , 24-H ) :   0.9819 
B( 17-C , 25-H ) :   1.0083 B( 18-C , 19-C ) :   0.9771 B( 18-C , 26-H ) :   0.9833 
B( 18-C , 27-H ) :   0.9998 B( 19-C , 28-H ) :   1.0013 B( 19-C , 29-H ) :   0.9922 
B( 30-C , 31-C ) :   0.9494 B( 30-C , 34-C ) :   0.9697 B( 30-C , 35-H ) :   1.0003 
B( 30-C , 36-H ) :   0.9890 B( 31-C , 32-C ) :   0.9547 B( 31-C , 37-H ) :   0.9775 
B( 31-C , 38-H ) :   1.0086 B( 32-C , 33-C ) :   0.9550 B( 32-C , 39-H ) :   0.9894 
B( 32-C , 40-H ) :   0.9968 B( 33-C , 34-C ) :   0.9616 B( 33-C , 41-H ) :   0.9953 
B( 33-C , 42-H ) :   0.9939 B( 34-C , 43-H ) :   0.9904 B( 34-C , 44-H ) :   0.9943 
B( 45-C , 46-C ) :   0.9680 B( 45-C , 49-C ) :   0.9583 B( 45-C , 50-H ) :   0.9892 
B( 45-C , 51-H ) :   0.9968 B( 46-C , 47-C ) :   0.9675 B( 46-C , 52-H ) :   0.9942 
B( 46-C , 53-H ) :   0.9815 B( 47-C , 48-C ) :   0.9838 B( 47-C , 54-H ) :   0.9940 
B( 47-C , 55-H ) :   0.9916 B( 48-C , 49-C ) :   0.9691 B( 48-C , 56-H ) :   0.9938 
B( 48-C , 57-H ) :   0.9980 B( 49-C , 58-H ) :   0.9934 B( 49-C , 59-H ) :   0.9953 
B( 60-C , 61-C ) :   0.9653 B( 60-C , 64-C ) :   0.9726 B( 60-C , 65-H ) :   0.9989 
B( 60-C , 66-H ) :   0.9908 B( 61-C , 62-C ) :   0.9722 B( 61-C , 67-H ) :   0.9919 
B( 61-C , 68-H ) :   0.9944 B( 62-C , 63-C ) :   0.9652 B( 62-C , 69-H ) :   0.9982 
B( 62-C , 70-H ) :   0.9931 B( 63-C , 64-C ) :   0.9677 B( 63-C , 71-H ) :   0.9852 
B( 63-C , 72-H ) :   0.9950 B( 64-C , 73-H ) :   0.9927 B( 64-C , 74-H ) :   0.9879 
B( 75-C , 76-C ) :   0.9721 B( 75-C , 79-C ) :   0.9622 B( 75-C , 80-H ) :   0.9972 
B( 75-C , 81-H ) :   0.9917 B( 76-C , 77-C ) :   0.9939 B( 76-C , 82-H ) :   0.9779 
B( 76-C , 83-H ) :   0.9953 B( 77-C , 78-C ) :   0.9464 B( 77-C , 84-H ) :   0.9877 
B( 77-C , 85-H ) :   0.9911 B( 78-C , 79-C ) :   0.9701 B( 78-C , 86-H ) :   1.0068 
B( 78-C , 87-H ) :   0.9847 B( 79-C , 88-H ) :   0.9862 B( 79-C , 89-H ) :   0.9895 


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

Total SCF time: 0 days 0 hours 4 min 6 sec 

Total time                  ....     246.115 sec
Sum of individual times     ....     241.935 sec  ( 98.3%)

Fock matrix formation       ....     227.446 sec  ( 92.4%)
  Split-RI-J                ....      21.788 sec  (  9.6% of F)
  Chain of spheres X        ....     204.375 sec  ( 89.9% of F)
Diagonalization             ....       2.073 sec  (  0.8%)
Density matrix formation    ....       0.353 sec  (  0.1%)
Population analysis         ....       0.632 sec  (  0.3%)
Initial guess               ....       2.059 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.695 sec  (  0.7%)
SOSCF solution              ....       2.089 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 303.5 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.145 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.077 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 (    2.043 sec)
  Aux angular momentum 1               ... done (    3.193 sec)
  Aux angular momentum 2               ... done (    3.344 sec)
  Aux angular momentum 3               ... done (    2.132 sec)
  Aux angular momentum 4               ... done (    0.852 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.896 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.866 sec

IA-Transformation
Memory available                       ... 4223 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     6.756 sec

  Phase 2 completed in     8.283 sec
RI-Integral transformation completed in    20.189 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 =  1232.464 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.074858616 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                  ...    24070
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4102.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6545e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5309e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   8.0644e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6420e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   5.1592e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   1.0606e-04 (   9.5 sec)
     CP-SCF ITERATION   6:   3.8449e-05 (   9.6 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                  ...   402510
Total number of batches                      ...     6336
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4472
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 :   -0.198293
   1 C :   -0.193163
   2 C :   -0.160805
   3 C :   -0.113822
   4 C :   -0.183816
   5 H :    0.106092
   6 H :    0.079974
   7 H :    0.096209
   8 H :    0.087437
   9 H :    0.091085
  10 H :    0.096846
  11 H :   -0.008721
  12 H :    0.098940
  13 H :    0.097533
  14 H :    0.089985
  15 C :   -0.092668
  16 C :   -0.186442
  17 C :   -0.102243
  18 C :   -0.221144
  19 C :   -0.198075
  20 H :    0.101653
  21 H :    0.043497
  22 H :    0.070645
  23 H :    0.090192
  24 H :    0.099079
  25 H :    0.066813
  26 H :    0.104342
  27 H :    0.085431
  28 H :    0.052647
  29 H :    0.088650
  30 C :   -0.174512
  31 C :   -0.173012
  32 C :   -0.178191
  33 C :   -0.167722
  34 C :   -0.193378
  35 H :    0.075790
  36 H :    0.092150
  37 H :    0.096684
  38 H :    0.073604
  39 H :    0.091365
  40 H :    0.098921
  41 H :    0.094169
  42 H :    0.090539
  43 H :    0.087652
  44 H :    0.097639
  45 C :   -0.199831
  46 C :   -0.144168
  47 C :   -0.206665
  48 C :   -0.139944
  49 C :   -0.175253
  50 H :    0.101839
  51 H :    0.087341
  52 H :    0.080325
  53 H :    0.082928
  54 H :    0.086637
  55 H :    0.089208
  56 H :    0.087651
  57 H :    0.074132
  58 H :    0.098150
  59 H :    0.080261
  60 C :   -0.191794
  61 C :   -0.173962
  62 C :   -0.171873
  63 C :   -0.175656
  64 C :   -0.152816
  65 H :    0.077998
  66 H :    0.099077
  67 H :    0.082100
  68 H :    0.088007
  69 H :    0.082222
  70 H :    0.093049
  71 H :    0.096838
  72 H :    0.077715
  73 H :    0.084633
  74 H :    0.084268
  75 C :   -0.212670
  76 C :   -0.125809
  77 C :   -0.211013
  78 C :   -0.122884
  79 C :   -0.171855
  80 H :    0.085716
  81 H :    0.093178
  82 H :    0.103692
  83 H :    0.074799
  84 H :    0.074752
  85 H :    0.089078
  86 H :    0.042766
  87 H :    0.101744
  88 H :    0.088073
  89 H :    0.088462
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240451
   1 C :   -0.245805
   2 C :   -0.249773
   3 C :   -0.237492
   4 C :   -0.240638
   5 H :    0.117515
   6 H :    0.122176
   7 H :    0.124239
   8 H :    0.122567
   9 H :    0.122352
  10 H :    0.124417
  11 H :    0.132585
  12 H :    0.118044
  13 H :    0.119104
  14 H :    0.121926
  15 C :   -0.253951
  16 C :   -0.252642
  17 C :   -0.234355
  18 C :   -0.251196
  19 C :   -0.263525
  20 H :    0.119915
  21 H :    0.137179
  22 H :    0.133146
  23 H :    0.126047
  24 H :    0.119681
  25 H :    0.125446
  26 H :    0.121375
  27 H :    0.124641
  28 H :    0.128848
  29 H :    0.119887
  30 C :   -0.234369
  31 C :   -0.248809
  32 C :   -0.248663
  33 C :   -0.254447
  34 C :   -0.243021
  35 H :    0.137031
  36 H :    0.117924
  37 H :    0.121724
  38 H :    0.108812
  39 H :    0.124188
  40 H :    0.122941
  41 H :    0.116305
  42 H :    0.127072
  43 H :    0.125521
  44 H :    0.111350
  45 C :   -0.230139
  46 C :   -0.250577
  47 C :   -0.273933
  48 C :   -0.257138
  49 C :   -0.220422
  50 H :    0.113211
  51 H :    0.121095
  52 H :    0.135478
  53 H :    0.129450
  54 H :    0.129880
  55 H :    0.126180
  56 H :    0.124035
  57 H :    0.125251
  58 H :    0.109710
  59 H :    0.114249
  60 C :   -0.262255
  61 C :   -0.246813
  62 C :   -0.232802
  63 C :   -0.231154
  64 C :   -0.234647
  65 H :    0.123389
  66 H :    0.125123
  67 H :    0.125929
  68 H :    0.121037
  69 H :    0.115938
  70 H :    0.112790
  71 H :    0.117500
  72 H :    0.127623
  73 H :    0.115803
  74 H :    0.126173
  75 C :   -0.240932
  76 C :   -0.239156
  77 C :   -0.245783
  78 C :   -0.242041
  79 C :   -0.240702
  80 H :    0.123749
  81 H :    0.113930
  82 H :    0.118798
  83 H :    0.125188
  84 H :    0.121289
  85 H :    0.122900
  86 H :    0.130235
  87 H :    0.113079
  88 H :    0.125466
  89 H :    0.119198

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781060  s :     2.781060
      pz      :     1.022720  p :     3.010393
      px      :     0.995086
      py      :     0.992586
      dz2     :     0.075472  d :     0.405262
      dxz     :     0.075100
      dyz     :     0.066941
      dx2y2   :     0.095475
      dxy     :     0.092273
      f0      :     0.004573  f :     0.043737
      f+1     :     0.003376
      f-1     :     0.004726
      f+2     :     0.007134
      f-2     :     0.008308
      f+3     :     0.006760
      f-3     :     0.008861
  1 C s       :     2.783884  s :     2.783884
      pz      :     1.008883  p :     2.995027
      px      :     1.000048
      py      :     0.986096
      dz2     :     0.049444  d :     0.421989
      dxz     :     0.091407
      dyz     :     0.087012
      dx2y2   :     0.105874
      dxy     :     0.088253
      f0      :     0.003859  f :     0.044905
      f+1     :     0.006913
      f-1     :     0.004945
      f+2     :     0.007206
      f-2     :     0.003891
      f+3     :     0.007625
      f-3     :     0.010467
  2 C s       :     2.767956  s :     2.767956
      pz      :     1.013666  p :     3.011460
      px      :     1.006463
      py      :     0.991331
      dz2     :     0.054624  d :     0.424110
      dxz     :     0.090747
      dyz     :     0.082928
      dx2y2   :     0.101018
      dxy     :     0.094792
      f0      :     0.004854  f :     0.046247
      f+1     :     0.005346
      f-1     :     0.005360
      f+2     :     0.006014
      f-2     :     0.005412
      f+3     :     0.009858
      f-3     :     0.009403
  3 C s       :     2.789557  s :     2.789557
      pz      :     1.010688  p :     3.002810
      px      :     0.998477
      py      :     0.993644
      dz2     :     0.094373  d :     0.403634
      dxz     :     0.042203
      dyz     :     0.074149
      dx2y2   :     0.098351
      dxy     :     0.094557
      f0      :     0.004833  f :     0.041492
      f+1     :     0.003611
      f-1     :     0.005363
      f+2     :     0.007415
      f-2     :     0.004507
      f+3     :     0.008401
      f-3     :     0.007362
  4 C s       :     2.787934  s :     2.787934
      pz      :     1.016250  p :     3.002538
      px      :     0.994013
      py      :     0.992274
      dz2     :     0.057316  d :     0.407608
      dxz     :     0.074576
      dyz     :     0.087358
      dx2y2   :     0.082973
      dxy     :     0.105385
      f0      :     0.004163  f :     0.042559
      f+1     :     0.006908
      f-1     :     0.004759
      f+2     :     0.003673
      f-2     :     0.006702
      f+3     :     0.008899
      f-3     :     0.007456
  5 H s       :     0.817045  s :     0.817045
      pz      :     0.035270  p :     0.065440
      px      :     0.017189
      py      :     0.012981
  6 H s       :     0.812592  s :     0.812592
      pz      :     0.020614  p :     0.065232
      px      :     0.029005
      py      :     0.015613
  7 H s       :     0.816398  s :     0.816398
      pz      :     0.027778  p :     0.059363
      px      :     0.018047
      py      :     0.013538
  8 H s       :     0.815113  s :     0.815113
      pz      :     0.022697  p :     0.062321
      px      :     0.013086
      py      :     0.026538
  9 H s       :     0.810452  s :     0.810452
      pz      :     0.031770  p :     0.067195
      px      :     0.017138
      py      :     0.018287
 10 H s       :     0.808612  s :     0.808612
      pz      :     0.029502  p :     0.066971
      px      :     0.019430
      py      :     0.018039
 11 H s       :     0.806232  s :     0.806232
      pz      :     0.034280  p :     0.061183
      px      :     0.012699
      py      :     0.014204
 12 H s       :     0.816156  s :     0.816156
      pz      :     0.016443  p :     0.065799
      px      :     0.033042
      py      :     0.016314
 13 H s       :     0.816889  s :     0.816889
      pz      :     0.019733  p :     0.064007
      px      :     0.018058
      py      :     0.026217
 14 H s       :     0.816107  s :     0.816107
      pz      :     0.029333  p :     0.061967
      px      :     0.015492
      py      :     0.017142
 15 C s       :     2.768491  s :     2.768491
      pz      :     1.012970  p :     3.004101
      px      :     1.002304
      py      :     0.988827
      dz2     :     0.090418  d :     0.433410
      dxz     :     0.078896
      dyz     :     0.066886
      dx2y2   :     0.093286
      dxy     :     0.103924
      f0      :     0.005013  f :     0.047948
      f+1     :     0.007158
      f-1     :     0.003466
      f+2     :     0.005543
      f-2     :     0.009063
      f+3     :     0.009943
      f-3     :     0.007762
 16 C s       :     2.772266  s :     2.772266
      pz      :     1.009551  p :     2.994383
      px      :     0.987564
      py      :     0.997269
      dz2     :     0.044076  d :     0.439324
      dxz     :     0.110391
      dyz     :     0.069119
      dx2y2   :     0.108034
      dxy     :     0.107704
      f0      :     0.004008  f :     0.046669
      f+1     :     0.005096
      f-1     :     0.005871
      f+2     :     0.004918
      f-2     :     0.006697
      f+3     :     0.008333
      f-3     :     0.011746
 17 C s       :     2.772967  s :     2.772967
      pz      :     1.014430  p :     3.004063
      px      :     0.994251
      py      :     0.995382
      dz2     :     0.048979  d :     0.411878
      dxz     :     0.068152
      dyz     :     0.107900
      dx2y2   :     0.090956
      dxy     :     0.095891
      f0      :     0.004253  f :     0.045447
      f+1     :     0.005511
      f-1     :     0.006107
      f+2     :     0.005253
      f-2     :     0.005642
      f+3     :     0.008675
      f-3     :     0.010007
 18 C s       :     2.769972  s :     2.769972
      pz      :     1.010706  p :     3.007414
      px      :     0.992223
      py      :     1.004485
      dz2     :     0.062210  d :     0.426265
      dxz     :     0.083588
      dyz     :     0.081034
      dx2y2   :     0.101189
      dxy     :     0.098244
      f0      :     0.005568  f :     0.047545
      f+1     :     0.004997
      f-1     :     0.004469
      f+2     :     0.007544
      f-2     :     0.005616
      f+3     :     0.010682
      f-3     :     0.008669
 19 C s       :     2.765096  s :     2.765096
      pz      :     0.995542  p :     2.993101
      px      :     0.993658
      py      :     1.003902
      dz2     :     0.092630  d :     0.455894
      dxz     :     0.055462
      dyz     :     0.091778
      dx2y2   :     0.109448
      dxy     :     0.106575
      f0      :     0.005961  f :     0.049433
      f+1     :     0.004777
      f-1     :     0.006699
      f+2     :     0.008308
      f-2     :     0.005087
      f+3     :     0.010647
      f-3     :     0.007954
 20 H s       :     0.815316  s :     0.815316
      pz      :     0.034160  p :     0.064769
      px      :     0.015575
      py      :     0.015034
 21 H s       :     0.803671  s :     0.803671
      pz      :     0.016430  p :     0.059150
      px      :     0.014760
      py      :     0.027960
 22 H s       :     0.807192  s :     0.807192
      pz      :     0.025049  p :     0.059663
      px      :     0.020660
      py      :     0.013954
 23 H s       :     0.812115  s :     0.812115
      pz      :     0.026507  p :     0.061838
      px      :     0.021625
      py      :     0.013706
 24 H s       :     0.814909  s :     0.814909
      pz      :     0.026784  p :     0.065410
      px      :     0.017515
      py      :     0.021111
 25 H s       :     0.808996  s :     0.808996
      pz      :     0.031317  p :     0.065558
      px      :     0.014399
      py      :     0.019842
 26 H s       :     0.813008  s :     0.813008
      pz      :     0.034189  p :     0.065617
      px      :     0.015651
      py      :     0.015777
 27 H s       :     0.812362  s :     0.812362
      pz      :     0.024309  p :     0.062997
      px      :     0.022578
      py      :     0.016110
 28 H s       :     0.814106  s :     0.814106
      pz      :     0.030574  p :     0.057047
      px      :     0.012061
      py      :     0.014411
 29 H s       :     0.814644  s :     0.814644
      pz      :     0.017407  p :     0.065469
      px      :     0.031460
      py      :     0.016602
 30 C s       :     2.787173  s :     2.787173
      pz      :     1.003761  p :     2.992957
      px      :     0.984275
      py      :     1.004921
      dz2     :     0.097623  d :     0.409671
      dxz     :     0.087385
      dyz     :     0.044489
      dx2y2   :     0.070285
      dxy     :     0.109889
      f0      :     0.004932  f :     0.044568
      f+1     :     0.007427
      f-1     :     0.005143
      f+2     :     0.005089
      f-2     :     0.007697
      f+3     :     0.007932
      f-3     :     0.006347
 31 C s       :     2.771542  s :     2.771542
      pz      :     0.999176  p :     3.008637
      px      :     1.005288
      py      :     1.004173
      dz2     :     0.091936  d :     0.421041
      dxz     :     0.062903
      dyz     :     0.099729
      dx2y2   :     0.080148
      dxy     :     0.086324
      f0      :     0.007588  f :     0.047589
      f+1     :     0.008615
      f-1     :     0.006448
      f+2     :     0.005290
      f-2     :     0.005943
      f+3     :     0.004815
      f-3     :     0.008890
 32 C s       :     2.775043  s :     2.775043
      pz      :     1.003172  p :     2.999737
      px      :     0.990332
      py      :     1.006233
      dz2     :     0.084607  d :     0.427599
      dxz     :     0.120320
      dyz     :     0.056535
      dx2y2   :     0.108736
      dxy     :     0.057402
      f0      :     0.006651  f :     0.046283
      f+1     :     0.006373
      f-1     :     0.007510
      f+2     :     0.006480
      f-2     :     0.006510
      f+3     :     0.006372
      f-3     :     0.006387
 33 C s       :     2.760709  s :     2.760709
      pz      :     0.991907  p :     3.006489
      px      :     1.001925
      py      :     1.012658
      dz2     :     0.111163  d :     0.438759
      dxz     :     0.060203
      dyz     :     0.075134
      dx2y2   :     0.076042
      dxy     :     0.116217
      f0      :     0.005208  f :     0.048489
      f+1     :     0.005633
      f-1     :     0.008572
      f+2     :     0.008229
      f-2     :     0.006351
      f+3     :     0.008004
      f-3     :     0.006493
 34 C s       :     2.767821  s :     2.767821
      pz      :     1.004558  p :     3.009103
      px      :     0.987956
      py      :     1.016589
      dz2     :     0.076448  d :     0.419574
      dxz     :     0.098378
      dyz     :     0.084977
      dx2y2   :     0.105725
      dxy     :     0.054046
      f0      :     0.009291  f :     0.046522
      f+1     :     0.005264
      f-1     :     0.005014
      f+2     :     0.007300
      f-2     :     0.008000
      f+3     :     0.005757
      f-3     :     0.005896
 35 H s       :     0.805561  s :     0.805561
      pz      :     0.010600  p :     0.057407
      px      :     0.022152
      py      :     0.024656
 36 H s       :     0.814020  s :     0.814020
      pz      :     0.035209  p :     0.068056
      px      :     0.016720
      py      :     0.016127
 37 H s       :     0.818432  s :     0.818432
      pz      :     0.025388  p :     0.059843
      px      :     0.012564
      py      :     0.021891
 38 H s       :     0.816902  s :     0.816902
      pz      :     0.018311  p :     0.074285
      px      :     0.033183
      py      :     0.022791
 39 H s       :     0.812595  s :     0.812595
      pz      :     0.013655  p :     0.063218
      px      :     0.014389
      py      :     0.035174
 40 H s       :     0.814603  s :     0.814603
      pz      :     0.021841  p :     0.062456
      px      :     0.026799
      py      :     0.013817
 41 H s       :     0.812269  s :     0.812269
      pz      :     0.017202  p :     0.071426
      px      :     0.027351
      py      :     0.026874
 42 H s       :     0.812596  s :     0.812596
      pz      :     0.031986  p :     0.060332
      px      :     0.012572
      py      :     0.015775
 43 H s       :     0.812969  s :     0.812969
      pz      :     0.017239  p :     0.061510
      px      :     0.029967
      py      :     0.014305
 44 H s       :     0.818074  s :     0.818074
      pz      :     0.019054  p :     0.070576
      px      :     0.016374
      py      :     0.035148
 45 C s       :     2.791490  s :     2.791490
      pz      :     1.012909  p :     3.006718
      px      :     0.983247
      py      :     1.010562
      dz2     :     0.101117  d :     0.391102
      dxz     :     0.073331
      dyz     :     0.032315
      dx2y2   :     0.110257
      dxy     :     0.074082
      f0      :     0.004741  f :     0.040829
      f+1     :     0.005349
      f-1     :     0.004719
      f+2     :     0.005550
      f-2     :     0.007426
      f+3     :     0.005488
      f-3     :     0.007556
 46 C s       :     2.774391  s :     2.774391
      pz      :     1.008888  p :     3.002479
      px      :     0.994543
      py      :     0.999048
      dz2     :     0.063042  d :     0.425502
      dxz     :     0.097076
      dyz     :     0.096016
      dx2y2   :     0.058472
      dxy     :     0.110896
      f0      :     0.007297  f :     0.048205
      f+1     :     0.006026
      f-1     :     0.005816
      f+2     :     0.007153
      f-2     :     0.007785
      f+3     :     0.007251
      f-3     :     0.006877
 47 C s       :     2.759243  s :     2.759243
      pz      :     0.991299  p :     2.995382
      px      :     1.007748
      py      :     0.996335
      dz2     :     0.127202  d :     0.466933
      dxz     :     0.081589
      dyz     :     0.054329
      dx2y2   :     0.093941
      dxy     :     0.109873
      f0      :     0.006295  f :     0.052375
      f+1     :     0.006475
      f-1     :     0.006312
      f+2     :     0.010657
      f-2     :     0.006232
      f+3     :     0.009423
      f-3     :     0.006981
 48 C s       :     2.759479  s :     2.759479
      pz      :     0.999779  p :     2.996341
      px      :     1.002919
      py      :     0.993644
      dz2     :     0.059422  d :     0.451657
      dxz     :     0.113834
      dyz     :     0.080333
      dx2y2   :     0.103041
      dxy     :     0.095028
      f0      :     0.004399  f :     0.049661
      f+1     :     0.009787
      f-1     :     0.004754
      f+2     :     0.007978
      f-2     :     0.005841
      f+3     :     0.007052
      f-3     :     0.009849
 49 C s       :     2.783774  s :     2.783774
      pz      :     1.020482  p :     3.007394
      px      :     0.977212
      py      :     1.009700
      dz2     :     0.048138  d :     0.387639
      dxz     :     0.107972
      dyz     :     0.072751
      dx2y2   :     0.067467
      dxy     :     0.091311
      f0      :     0.004166  f :     0.041615
      f+1     :     0.005461
      f-1     :     0.006706
      f+2     :     0.004858
      f-2     :     0.006439
      f+3     :     0.006830
      f-3     :     0.007154
 50 H s       :     0.820068  s :     0.820068
      pz      :     0.014683  p :     0.066721
      px      :     0.013673
      py      :     0.038364
 51 H s       :     0.814096  s :     0.814096
      pz      :     0.035504  p :     0.064810
      px      :     0.014298
      py      :     0.015009
 52 H s       :     0.804010  s :     0.804010
      pz      :     0.020892  p :     0.060512
      px      :     0.018178
      py      :     0.021442
 53 H s       :     0.808142  s :     0.808142
      pz      :     0.018611  p :     0.062408
      px      :     0.019485
      py      :     0.024312
 54 H s       :     0.809219  s :     0.809219
      pz      :     0.013272  p :     0.060901
      px      :     0.017325
      py      :     0.030304
 55 H s       :     0.815373  s :     0.815373
      pz      :     0.033406  p :     0.058447
      px      :     0.011861
      py      :     0.013180
 56 H s       :     0.811695  s :     0.811695
      pz      :     0.020649  p :     0.064270
      px      :     0.014445
      py      :     0.029177
 57 H s       :     0.808479  s :     0.808479
      pz      :     0.029200  p :     0.066269
      px      :     0.021676
      py      :     0.015393
 58 H s       :     0.819992  s :     0.819992
      pz      :     0.028319  p :     0.070298
      px      :     0.025025
      py      :     0.016954
 59 H s       :     0.818440  s :     0.818440
      pz      :     0.023976  p :     0.067312
      px      :     0.021204
      py      :     0.022132
 60 C s       :     2.774435  s :     2.774435
      pz      :     1.007768  p :     3.005550
      px      :     1.006192
      py      :     0.991590
      dz2     :     0.078034  d :     0.434965
      dxz     :     0.076521
      dyz     :     0.076910
      dx2y2   :     0.092632
      dxy     :     0.110867
      f0      :     0.005044  f :     0.047304
      f+1     :     0.004713
      f-1     :     0.003430
      f+2     :     0.007814
      f-2     :     0.009251
      f+3     :     0.007658
      f-3     :     0.009394
 61 C s       :     2.779700  s :     2.779700
      pz      :     1.003909  p :     2.994672
      px      :     1.000434
      py      :     0.990329
      dz2     :     0.054858  d :     0.426940
      dxz     :     0.106184
      dyz     :     0.083842
      dx2y2   :     0.098902
      dxy     :     0.083155
      f0      :     0.004327  f :     0.045501
      f+1     :     0.008626
      f-1     :     0.005115
      f+2     :     0.006874
      f-2     :     0.004720
      f+3     :     0.006907
      f-3     :     0.008932
 62 C s       :     2.772329  s :     2.772329
      pz      :     1.017728  p :     3.010099
      px      :     0.997738
      py      :     0.994633
      dz2     :     0.073587  d :     0.406133
      dxz     :     0.078164
      dyz     :     0.072357
      dx2y2   :     0.083665
      dxy     :     0.098360
      f0      :     0.004498  f :     0.044242
      f+1     :     0.003883
      f-1     :     0.006428
      f+2     :     0.005738
      f-2     :     0.008618
      f+3     :     0.007114
      f-3     :     0.007963
 63 C s       :     2.787919  s :     2.787919
      pz      :     1.006556  p :     3.009243
      px      :     1.000273
      py      :     1.002414
      dz2     :     0.093880  d :     0.392188
      dxz     :     0.076362
      dyz     :     0.042540
      dx2y2   :     0.099524
      dxy     :     0.079882
      f0      :     0.006110  f :     0.041805
      f+1     :     0.005954
      f-1     :     0.003754
      f+2     :     0.004512
      f-2     :     0.006820
      f+3     :     0.008193
      f-3     :     0.006461
 64 C s       :     2.788157  s :     2.788157
      pz      :     1.009200  p :     3.000465
      px      :     0.985114
      py      :     1.006151
      dz2     :     0.070226  d :     0.403409
      dxz     :     0.063607
      dyz     :     0.094970
      dx2y2   :     0.101185
      dxy     :     0.073420
      f0      :     0.005082  f :     0.042617
      f+1     :     0.003754
      f-1     :     0.008120
      f+2     :     0.006139
      f-2     :     0.004887
      f+3     :     0.007522
      f-3     :     0.007115
 65 H s       :     0.812567  s :     0.812567
      pz      :     0.020204  p :     0.064043
      px      :     0.020399
      py      :     0.023441
 66 H s       :     0.814617  s :     0.814617
      pz      :     0.033172  p :     0.060260
      px      :     0.012615
      py      :     0.014473
 67 H s       :     0.814596  s :     0.814596
      pz      :     0.026470  p :     0.059475
      px      :     0.020332
      py      :     0.012674
 68 H s       :     0.815404  s :     0.815404
      pz      :     0.020633  p :     0.063559
      px      :     0.014174
      py      :     0.028752
 69 H s       :     0.814078  s :     0.814078
      pz      :     0.021083  p :     0.069984
      px      :     0.028713
      py      :     0.020189
 70 H s       :     0.816572  s :     0.816572
      pz      :     0.034507  p :     0.070638
      px      :     0.018400
      py      :     0.017730
 71 H s       :     0.815832  s :     0.815832
      pz      :     0.015575  p :     0.066668
      px      :     0.014961
      py      :     0.036132
 72 H s       :     0.808172  s :     0.808172
      pz      :     0.035020  p :     0.064205
      px      :     0.015613
      py      :     0.013571
 73 H s       :     0.813841  s :     0.813841
      pz      :     0.034307  p :     0.070357
      px      :     0.015632
      py      :     0.020418
 74 H s       :     0.816954  s :     0.816954
      pz      :     0.015229  p :     0.056873
      px      :     0.030382
      py      :     0.011262
 75 C s       :     2.786826  s :     2.786826
      pz      :     0.991925  p :     3.004051
      px      :     0.989639
      py      :     1.022487
      dz2     :     0.054866  d :     0.406952
      dxz     :     0.097746
      dyz     :     0.109704
      dx2y2   :     0.085064
      dxy     :     0.059573
      f0      :     0.006046  f :     0.043104
      f+1     :     0.010322
      f-1     :     0.002744
      f+2     :     0.007058
      f-2     :     0.005841
      f+3     :     0.004011
      f-3     :     0.007083
 76 C s       :     2.774697  s :     2.774697
      pz      :     0.997578  p :     3.013279
      px      :     0.997988
      py      :     1.017713
      dz2     :     0.091184  d :     0.406445
      dxz     :     0.102493
      dyz     :     0.070781
      dx2y2   :     0.064600
      dxy     :     0.077388
      f0      :     0.006955  f :     0.044735
      f+1     :     0.007864
      f-1     :     0.005582
      f+2     :     0.006674
      f-2     :     0.008486
      f+3     :     0.005495
      f-3     :     0.003678
 77 C s       :     2.794750  s :     2.794750
      pz      :     0.995783  p :     2.994558
      px      :     0.988331
      py      :     1.010444
      dz2     :     0.086238  d :     0.413252
      dxz     :     0.102981
      dyz     :     0.063213
      dx2y2   :     0.081568
      dxy     :     0.079252
      f0      :     0.006527  f :     0.043223
      f+1     :     0.008393
      f-1     :     0.005896
      f+2     :     0.005516
      f-2     :     0.005783
      f+3     :     0.005485
      f-3     :     0.005622
 78 C s       :     2.791647  s :     2.791647
      pz      :     0.994116  p :     3.010689
      px      :     0.990143
      py      :     1.026430
      dz2     :     0.068304  d :     0.397966
      dxz     :     0.089688
      dyz     :     0.102617
      dx2y2   :     0.076768
      dxy     :     0.060589
      f0      :     0.008294  f :     0.041739
      f+1     :     0.006704
      f-1     :     0.003955
      f+2     :     0.007361
      f-2     :     0.004763
      f+3     :     0.004449
      f-3     :     0.006213
 79 C s       :     2.793193  s :     2.793193
      pz      :     0.993080  p :     3.003325
      px      :     0.998449
      py      :     1.011796
      dz2     :     0.104155  d :     0.401466
      dxz     :     0.092546
      dyz     :     0.062528
      dx2y2   :     0.035272
      dxy     :     0.106966
      f0      :     0.006382  f :     0.042719
      f+1     :     0.008146
      f-1     :     0.007269
      f+2     :     0.007336
      f-2     :     0.005228
      f+3     :     0.006155
      f-3     :     0.002203
 80 H s       :     0.812580  s :     0.812580
      pz      :     0.022576  p :     0.063671
      px      :     0.013871
      py      :     0.027224
 81 H s       :     0.819281  s :     0.819281
      pz      :     0.021953  p :     0.066789
      px      :     0.014713
      py      :     0.030123
 82 H s       :     0.815118  s :     0.815118
      pz      :     0.013380  p :     0.066084
      px      :     0.017808
      py      :     0.034896
 83 H s       :     0.803498  s :     0.803498
      pz      :     0.022418  p :     0.071314
      px      :     0.023224
      py      :     0.025671
 84 H s       :     0.819191  s :     0.819191
      pz      :     0.023804  p :     0.059520
      px      :     0.018017
      py      :     0.017699
 85 H s       :     0.816235  s :     0.816235
      pz      :     0.012374  p :     0.060865
      px      :     0.015299
      py      :     0.033192
 86 H s       :     0.807462  s :     0.807462
      pz      :     0.020945  p :     0.062303
      px      :     0.013958
      py      :     0.027401
 87 H s       :     0.819158  s :     0.819158
      pz      :     0.021722  p :     0.067763
      px      :     0.016276
      py      :     0.029765
 88 H s       :     0.813862  s :     0.813862
      pz      :     0.012419  p :     0.060673
      px      :     0.019812
      py      :     0.028442
 89 H s       :     0.815522  s :     0.815522
      pz      :     0.014982  p :     0.065281
      px      :     0.019971
      py      :     0.030328


                      *****************************
                      * 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      6.1983     6.0000    -0.1983     4.0092     3.6849     0.3243
  1 C      6.1932     6.0000    -0.1932     3.9923     3.6670     0.3253
  2 C      6.1608     6.0000    -0.1608     4.0146     3.6951     0.3195
  3 C      6.1138     6.0000    -0.1138     3.9669     3.6367     0.3302
  4 C      6.1838     6.0000    -0.1838     4.0003     3.6712     0.3292
  5 H      0.8939     1.0000     0.1061     0.9806     0.9299     0.0508
  6 H      0.9200     1.0000     0.0800     0.9860     0.9327     0.0532
  7 H      0.9038     1.0000     0.0962     0.9785     0.9250     0.0535
  8 H      0.9126     1.0000     0.0874     0.9871     0.9348     0.0523
  9 H      0.9089     1.0000     0.0911     0.9845     0.9336     0.0509
 10 H      0.9032     1.0000     0.0968     0.9828     0.9329     0.0499
 11 H      1.0087     1.0000    -0.0087     1.0254     0.9619     0.0635
 12 H      0.9011     1.0000     0.0989     0.9866     0.9350     0.0516
 13 H      0.9025     1.0000     0.0975     0.9786     0.9263     0.0523
 14 H      0.9100     1.0000     0.0900     0.9822     0.9289     0.0534
 15 C      6.0927     6.0000    -0.0927     3.9670     3.6414     0.3256
 16 C      6.1864     6.0000    -0.1864     4.0577     3.7297     0.3279
 17 C      6.1022     6.0000    -0.1022     4.0170     3.6945     0.3225
 18 C      6.2211     6.0000    -0.2211     4.0103     3.6828     0.3275
 19 C      6.1981     6.0000    -0.1981     4.0331     3.7063     0.3268
 20 H      0.8983     1.0000     0.1017     0.9795     0.9281     0.0514
 21 H      0.9565     1.0000     0.0435     1.0189     0.9621     0.0567
 22 H      0.9294     1.0000     0.0706     0.9903     0.9346     0.0557
 23 H      0.9098     1.0000     0.0902     0.9861     0.9324     0.0537
 24 H      0.9009     1.0000     0.0991     0.9830     0.9328     0.0502
 25 H      0.9332     1.0000     0.0668     0.9994     0.9461     0.0534
 26 H      0.8957     1.0000     0.1043     0.9769     0.9270     0.0499
 27 H      0.9146     1.0000     0.0854     0.9813     0.9289     0.0525
 28 H      0.9474     1.0000     0.0526     0.9876     0.9302     0.0574
 29 H      0.9113     1.0000     0.0887     0.9880     0.9357     0.0523
 30 C      6.1745     6.0000    -0.1745     3.9691     3.6410     0.3282
 31 C      6.1730     6.0000    -0.1730     3.9704     3.6487     0.3217
 32 C      6.1782     6.0000    -0.1782     3.9750     3.6487     0.3262
 33 C      6.1677     6.0000    -0.1677     3.9754     3.6573     0.3181
 34 C      6.1934     6.0000    -0.1934     4.0143     3.6930     0.3213
 35 H      0.9242     1.0000     0.0758     0.9888     0.9303     0.0585
 36 H      0.9079     1.0000     0.0921     0.9885     0.9378     0.0507
 37 H      0.9033     1.0000     0.0967     0.9822     0.9298     0.0524
 38 H      0.9264     1.0000     0.0736     0.9933     0.9423     0.0510
 39 H      0.9086     1.0000     0.0914     0.9815     0.9293     0.0522
 40 H      0.9011     1.0000     0.0989     0.9772     0.9247     0.0525
 41 H      0.9058     1.0000     0.0942     0.9820     0.9334     0.0485
 42 H      0.9095     1.0000     0.0905     0.9831     0.9293     0.0538
 43 H      0.9123     1.0000     0.0877     0.9855     0.9332     0.0523
 44 H      0.9024     1.0000     0.0976     0.9854     0.9356     0.0498
 45 C      6.1998     6.0000    -0.1998     3.9998     3.6671     0.3327
 46 C      6.1442     6.0000    -0.1442     3.9781     3.6570     0.3211
 47 C      6.2067     6.0000    -0.2067     4.0277     3.7074     0.3203
 48 C      6.1399     6.0000    -0.1399     3.9996     3.6853     0.3143
 49 C      6.1753     6.0000    -0.1753     3.9937     3.6682     0.3255
 50 H      0.8982     1.0000     0.1018     0.9772     0.9259     0.0513
 51 H      0.9127     1.0000     0.0873     0.9851     0.9328     0.0523
 52 H      0.9197     1.0000     0.0803     0.9841     0.9304     0.0537
 53 H      0.9171     1.0000     0.0829     0.9922     0.9388     0.0534
 54 H      0.9134     1.0000     0.0866     0.9814     0.9282     0.0532
 55 H      0.9108     1.0000     0.0892     0.9793     0.9251     0.0542
 56 H      0.9123     1.0000     0.0877     0.9820     0.9300     0.0520
 57 H      0.9259     1.0000     0.0741     0.9878     0.9354     0.0524
 58 H      0.9018     1.0000     0.0982     0.9877     0.9381     0.0495
 59 H      0.9197     1.0000     0.0803     0.9879     0.9359     0.0520
 60 C      6.1918     6.0000    -0.1918     4.0061     3.6845     0.3216
 61 C      6.1740     6.0000    -0.1740     3.9968     3.6737     0.3231
 62 C      6.1719     6.0000    -0.1719     4.0095     3.6913     0.3182
 63 C      6.1757     6.0000    -0.1757     3.9926     3.6673     0.3253
 64 C      6.1528     6.0000    -0.1528     4.0014     3.6763     0.3252
 65 H      0.9220     1.0000     0.0780     0.9822     0.9287     0.0535
 66 H      0.9009     1.0000     0.0991     0.9815     0.9286     0.0529
 67 H      0.9179     1.0000     0.0821     0.9833     0.9287     0.0546
 68 H      0.9120     1.0000     0.0880     0.9829     0.9305     0.0524
 69 H      0.9178     1.0000     0.0822     0.9883     0.9377     0.0505
 70 H      0.9070     1.0000     0.0930     0.9863     0.9368     0.0494
 71 H      0.9032     1.0000     0.0968     0.9858     0.9350     0.0508
 72 H      0.9223     1.0000     0.0777     0.9928     0.9383     0.0545
 73 H      0.9154     1.0000     0.0846     0.9903     0.9394     0.0510
 74 H      0.9157     1.0000     0.0843     0.9858     0.9306     0.0552
 75 C      6.2127     6.0000    -0.2127     3.9980     3.6710     0.3270
 76 C      6.1258     6.0000    -0.1258     4.0170     3.7004     0.3166
 77 C      6.2110     6.0000    -0.2110     4.0190     3.6884     0.3306
 78 C      6.1229     6.0000    -0.1229     3.9681     3.6396     0.3285
 79 C      6.1719     6.0000    -0.1719     3.9956     3.6693     0.3263
 80 H      0.9143     1.0000     0.0857     0.9811     0.9275     0.0536
 81 H      0.9068     1.0000     0.0932     0.9867     0.9358     0.0510
 82 H      0.8963     1.0000     0.1037     0.9800     0.9304     0.0496
 83 H      0.9252     1.0000     0.0748     0.9933     0.9422     0.0511
 84 H      0.9252     1.0000     0.0748     0.9842     0.9284     0.0557
 85 H      0.9109     1.0000     0.0891     0.9783     0.9248     0.0535
 86 H      0.9572     1.0000     0.0428     1.0154     0.9586     0.0568
 87 H      0.8983     1.0000     0.1017     0.9866     0.9364     0.0501
 88 H      0.9119     1.0000     0.0881     0.9820     0.9281     0.0539
 89 H      0.9115     1.0000     0.0885     0.9872     0.9356     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8990 B(  0-C ,  4-C ) :   0.9111 B(  0-C ,  5-H ) :   0.9456 
B(  0-C ,  6-H ) :   0.9568 B(  1-C ,  2-C ) :   0.9132 B(  1-C ,  7-H ) :   0.9476 
B(  1-C ,  8-H ) :   0.9536 B(  2-C ,  3-C ) :   0.9025 B(  2-C ,  9-H ) :   0.9521 
B(  2-C , 10-H ) :   0.9501 B(  3-C ,  4-C ) :   0.8888 B(  3-C , 11-H ) :   0.9541 
B(  3-C , 12-H ) :   0.9455 B(  4-C , 13-H ) :   0.9508 B(  4-C , 14-H ) :   0.9470 
B( 15-C , 16-C ) :   0.9045 B( 15-C , 19-C ) :   0.9112 B( 15-C , 20-H ) :   0.9389 
B( 15-C , 21-H ) :   0.9578 B( 16-C , 17-C ) :   0.9289 B( 16-C , 22-H ) :   0.9495 
B( 16-C , 23-H ) :   0.9468 B( 17-C , 18-C ) :   0.8924 B( 17-C , 24-H ) :   0.9418 
B( 17-C , 25-H ) :   0.9658 B( 18-C , 19-C ) :   0.9146 B( 18-C , 26-H ) :   0.9431 
B( 18-C , 27-H ) :   0.9573 B( 19-C , 28-H ) :   0.9556 B( 19-C , 29-H ) :   0.9505 
B( 30-C , 31-C ) :   0.8845 B( 30-C , 34-C ) :   0.9059 B( 30-C , 35-H ) :   0.9532 
B( 30-C , 36-H ) :   0.9491 B( 31-C , 32-C ) :   0.8921 B( 31-C , 37-H ) :   0.9359 
B( 31-C , 38-H ) :   0.9688 B( 32-C , 33-C ) :   0.8932 B( 32-C , 39-H ) :   0.9478 
B( 32-C , 40-H ) :   0.9541 B( 33-C , 34-C ) :   0.9016 B( 33-C , 41-H ) :   0.9566 
B( 33-C , 42-H ) :   0.9507 B( 34-C , 43-H ) :   0.9486 B( 34-C , 44-H ) :   0.9547 
B( 45-C , 46-C ) :   0.9039 B( 45-C , 49-C ) :   0.8918 B( 45-C , 50-H ) :   0.9481 
B( 45-C , 51-H ) :   0.9549 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9509 
B( 46-C , 53-H ) :   0.9395 B( 47-C , 48-C ) :   0.9248 B( 47-C , 54-H ) :   0.9514 
B( 47-C , 55-H ) :   0.9483 B( 48-C , 49-C ) :   0.9048 B( 48-C , 56-H ) :   0.9527 
B( 48-C , 57-H ) :   0.9565 B( 49-C , 58-H ) :   0.9543 B( 49-C , 59-H ) :   0.9542 
B( 60-C , 61-C ) :   0.9049 B( 60-C , 64-C ) :   0.9093 B( 60-C , 65-H ) :   0.9563 
B( 60-C , 66-H ) :   0.9484 B( 61-C , 62-C ) :   0.9078 B( 61-C , 67-H ) :   0.9484 
B( 61-C , 68-H ) :   0.9526 B( 62-C , 63-C ) :   0.9014 B( 62-C , 69-H ) :   0.9584 
B( 62-C , 70-H ) :   0.9541 B( 63-C , 64-C ) :   0.9026 B( 63-C , 71-H ) :   0.9448 
B( 63-C , 72-H ) :   0.9517 B( 64-C , 73-H ) :   0.9528 B( 64-C , 74-H ) :   0.9435 
B( 75-C , 76-C ) :   0.9080 B( 75-C , 79-C ) :   0.8971 B( 75-C , 80-H ) :   0.9545 
B( 75-C , 81-H ) :   0.9514 B( 76-C , 77-C ) :   0.9301 B( 76-C , 82-H ) :   0.9388 
B( 76-C , 83-H ) :   0.9549 B( 77-C , 78-C ) :   0.8811 B( 77-C , 84-H ) :   0.9439 
B( 77-C , 85-H ) :   0.9484 B( 78-C , 79-C ) :   0.9055 B( 78-C , 86-H ) :   0.9615 
B( 78-C , 87-H ) :   0.9448 B( 79-C , 88-H ) :   0.9434 B( 79-C , 89-H ) :   0.9488 



                *******************************************
                * 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 :   -0.244550
   1 C :   -0.233963
   2 C :   -0.212159
   3 C :   -0.178472
   4 C :   -0.227254
   5 H :    0.126460
   6 H :    0.107103
   7 H :    0.118248
   8 H :    0.110413
   9 H :    0.116562
  10 H :    0.116886
  11 H :    0.037976
  12 H :    0.121222
  13 H :    0.119980
  14 H :    0.113056
  15 C :   -0.166279
  16 C :   -0.222126
  17 C :   -0.170886
  18 C :   -0.269975
  19 C :   -0.240674
  20 H :    0.125422
  21 H :    0.073546
  22 H :    0.094322
  23 H :    0.114226
  24 H :    0.117633
  25 H :    0.099754
  26 H :    0.125948
  27 H :    0.115779
  28 H :    0.081459
  29 H :    0.117508
  30 C :   -0.206939
  31 C :   -0.231597
  32 C :   -0.229190
  33 C :   -0.225099
  34 C :   -0.242135
  35 H :    0.099855
  36 H :    0.113800
  37 H :    0.119041
  38 H :    0.104603
  39 H :    0.113516
  40 H :    0.124744
  41 H :    0.118229
  42 H :    0.118714
  43 H :    0.110228
  44 H :    0.123099
  45 C :   -0.244307
  46 C :   -0.199774
  47 C :   -0.250456
  48 C :   -0.194792
  49 C :   -0.228826
  50 H :    0.124773
  51 H :    0.111157
  52 H :    0.103477
  53 H :    0.112004
  54 H :    0.113747
  55 H :    0.113363
  56 H :    0.111585
  57 H :    0.102578
  58 H :    0.121219
  59 H :    0.107185
  60 C :   -0.237980
  61 C :   -0.220951
  62 C :   -0.226567
  63 C :   -0.222036
  64 C :   -0.210102
  65 H :    0.105210
  66 H :    0.122626
  67 H :    0.107256
  68 H :    0.112776
  69 H :    0.108457
  70 H :    0.118025
  71 H :    0.119422
  72 H :    0.102830
  73 H :    0.109946
  74 H :    0.110866
  75 C :   -0.255250
  76 C :   -0.186687
  77 C :   -0.249239
  78 C :   -0.187286
  79 C :   -0.216297
  80 H :    0.110462
  81 H :    0.117740
  82 H :    0.123886
  83 H :    0.104272
  84 H :    0.101661
  85 H :    0.111444
  86 H :    0.078152
  87 H :    0.124060
  88 H :    0.110656
  89 H :    0.111681
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260101
   1 C :   -0.265822
   2 C :   -0.269238
   3 C :   -0.257245
   4 C :   -0.260543
   5 H :    0.126737
   6 H :    0.132285
   7 H :    0.134491
   8 H :    0.132986
   9 H :    0.131899
  10 H :    0.133308
  11 H :    0.143361
  12 H :    0.127936
  13 H :    0.128488
  14 H :    0.132729
  15 C :   -0.274387
  16 C :   -0.272835
  17 C :   -0.253850
  18 C :   -0.270699
  19 C :   -0.284331
  20 H :    0.129197
  21 H :    0.148176
  22 H :    0.143677
  23 H :    0.136846
  24 H :    0.129311
  25 H :    0.134986
  26 H :    0.130608
  27 H :    0.134830
  28 H :    0.140141
  29 H :    0.129629
  30 C :   -0.253321
  31 C :   -0.268556
  32 C :   -0.268823
  33 C :   -0.274971
  34 C :   -0.263020
  35 H :    0.148478
  36 H :    0.126932
  37 H :    0.132320
  38 H :    0.116284
  39 H :    0.134842
  40 H :    0.132952
  41 H :    0.124827
  42 H :    0.138317
  43 H :    0.136384
  44 H :    0.119338
  45 C :   -0.249428
  46 C :   -0.271008
  47 C :   -0.294800
  48 C :   -0.276943
  49 C :   -0.239145
  50 H :    0.122395
  51 H :    0.130988
  52 H :    0.145459
  53 H :    0.138754
  54 H :    0.140878
  55 H :    0.136824
  56 H :    0.133814
  57 H :    0.135483
  58 H :    0.118592
  59 H :    0.123917
  60 C :   -0.282393
  61 C :   -0.266661
  62 C :   -0.252009
  63 C :   -0.250127
  64 C :   -0.254674
  65 H :    0.133716
  66 H :    0.135682
  67 H :    0.137128
  68 H :    0.131126
  69 H :    0.125215
  70 H :    0.121351
  71 H :    0.126704
  72 H :    0.137639
  73 H :    0.124485
  74 H :    0.137278
  75 C :   -0.260469
  76 C :   -0.258373
  77 C :   -0.265587
  78 C :   -0.261995
  79 C :   -0.260377
  80 H :    0.134144
  81 H :    0.123453
  82 H :    0.127770
  83 H :    0.134576
  84 H :    0.131538
  85 H :    0.133100
  86 H :    0.140778
  87 H :    0.122080
  88 H :    0.135929
  89 H :    0.128638

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786972  s :     2.786972
      pz      :     1.035878  p :     3.034821
      px      :     1.003672
      py      :     0.995270
      dz2     :     0.072300  d :     0.394831
      dxz     :     0.071996
      dyz     :     0.066850
      dx2y2   :     0.094535
      dxy     :     0.089150
      f0      :     0.004399  f :     0.043478
      f+1     :     0.003326
      f-1     :     0.004784
      f+2     :     0.007008
      f-2     :     0.008354
      f+3     :     0.006686
      f-3     :     0.008920
  1 C s       :     2.789792  s :     2.789792
      pz      :     1.022649  p :     3.019364
      px      :     1.002853
      py      :     0.993863
      dz2     :     0.048115  d :     0.412049
      dxz     :     0.089848
      dyz     :     0.082698
      dx2y2   :     0.103057
      dxy     :     0.088331
      f0      :     0.003834  f :     0.044616
      f+1     :     0.006820
      f-1     :     0.004908
      f+2     :     0.007084
      f-2     :     0.003842
      f+3     :     0.007575
      f-3     :     0.010553
  2 C s       :     2.773884  s :     2.773884
      pz      :     1.026211  p :     3.035624
      px      :     1.012690
      py      :     0.996723
      dz2     :     0.051055  d :     0.413766
      dxz     :     0.089022
      dyz     :     0.081528
      dx2y2   :     0.097162
      dxy     :     0.094999
      f0      :     0.004883  f :     0.045965
      f+1     :     0.005197
      f-1     :     0.005160
      f+2     :     0.006102
      f-2     :     0.005306
      f+3     :     0.009905
      f-3     :     0.009411
  3 C s       :     2.796436  s :     2.796436
      pz      :     1.024249  p :     3.026531
      px      :     1.006330
      py      :     0.995952
      dz2     :     0.090144  d :     0.393082
      dxz     :     0.040514
      dyz     :     0.073804
      dx2y2   :     0.094770
      dxy     :     0.093850
      f0      :     0.004673  f :     0.041195
      f+1     :     0.003647
      f-1     :     0.005254
      f+2     :     0.007449
      f-2     :     0.004479
      f+3     :     0.008516
      f-3     :     0.007178
  4 C s       :     2.794023  s :     2.794023
      pz      :     1.029158  p :     3.026986
      px      :     0.998179
      py      :     0.999649
      dz2     :     0.056076  d :     0.397281
      dxz     :     0.071879
      dyz     :     0.084297
      dx2y2   :     0.083178
      dxy     :     0.101852
      f0      :     0.004127  f :     0.042253
      f+1     :     0.006867
      f-1     :     0.004677
      f+2     :     0.003677
      f-2     :     0.006577
      f+3     :     0.008859
      f-3     :     0.007469
  5 H s       :     0.806735  s :     0.806735
      pz      :     0.035281  p :     0.066528
      px      :     0.017590
      py      :     0.013657
  6 H s       :     0.801186  s :     0.801186
      pz      :     0.021060  p :     0.066528
      px      :     0.029246
      py      :     0.016223
  7 H s       :     0.805034  s :     0.805034
      pz      :     0.027942  p :     0.060476
      px      :     0.018458
      py      :     0.014075
  8 H s       :     0.803445  s :     0.803445
      pz      :     0.023003  p :     0.063569
      px      :     0.013703
      py      :     0.026863
  9 H s       :     0.799561  s :     0.799561
      pz      :     0.031816  p :     0.068539
      px      :     0.017832
      py      :     0.018892
 10 H s       :     0.798487  s :     0.798487
      pz      :     0.029694  p :     0.068205
      px      :     0.019963
      py      :     0.018549
 11 H s       :     0.794444  s :     0.794444
      pz      :     0.034219  p :     0.062195
      px      :     0.013279
      py      :     0.014696
 12 H s       :     0.805044  s :     0.805044
      pz      :     0.017035  p :     0.067019
      px      :     0.033105
      py      :     0.016879
 13 H s       :     0.806362  s :     0.806362
      pz      :     0.020191  p :     0.065150
      px      :     0.018540
      py      :     0.026419
 14 H s       :     0.804077  s :     0.804077
      pz      :     0.029567  p :     0.063194
      px      :     0.016002
      py      :     0.017625
 15 C s       :     2.775093  s :     2.775093
      pz      :     1.025132  p :     3.028305
      px      :     1.006733
      py      :     0.996440
      dz2     :     0.087403  d :     0.423294
      dxz     :     0.077440
      dyz     :     0.065414
      dx2y2   :     0.092888
      dxy     :     0.100149
      f0      :     0.004876  f :     0.047695
      f+1     :     0.007125
      f-1     :     0.003424
      f+2     :     0.005490
      f-2     :     0.009110
      f+3     :     0.009893
      f-3     :     0.007777
 16 C s       :     2.778622  s :     2.778622
      pz      :     1.024792  p :     3.018219
      px      :     0.995250
      py      :     0.998177
      dz2     :     0.041771  d :     0.429657
      dxz     :     0.105075
      dyz     :     0.069657
      dx2y2   :     0.108197
      dxy     :     0.104958
      f0      :     0.004015  f :     0.046337
      f+1     :     0.004858
      f-1     :     0.005882
      f+2     :     0.004825
      f-2     :     0.006659
      f+3     :     0.008266
      f-3     :     0.011832
 17 C s       :     2.779382  s :     2.779382
      pz      :     1.027139  p :     3.027494
      px      :     0.998757
      py      :     1.001598
      dz2     :     0.046608  d :     0.401786
      dxz     :     0.067433
      dyz     :     0.104259
      dx2y2   :     0.089383
      dxy     :     0.094103
      f0      :     0.004255  f :     0.045188
      f+1     :     0.005506
      f-1     :     0.005902
      f+2     :     0.005221
      f-2     :     0.005573
      f+3     :     0.008578
      f-3     :     0.010154
 18 C s       :     2.776267  s :     2.776267
      pz      :     1.024209  p :     3.030843
      px      :     0.997704
      py      :     1.008930
      dz2     :     0.058425  d :     0.416316
      dxz     :     0.080863
      dyz     :     0.080777
      dx2y2   :     0.098139
      dxy     :     0.098112
      f0      :     0.005512  f :     0.047272
      f+1     :     0.004888
      f-1     :     0.004358
      f+2     :     0.007610
      f-2     :     0.005502
      f+3     :     0.010861
      f-3     :     0.008540
 19 C s       :     2.771362  s :     2.771362
      pz      :     1.009509  p :     3.017146
      px      :     1.001011
      py      :     1.006626
      dz2     :     0.089300  d :     0.446726
      dxz     :     0.052794
      dyz     :     0.091566
      dx2y2   :     0.106708
      dxy     :     0.106358
      f0      :     0.005836  f :     0.049098
      f+1     :     0.004840
      f-1     :     0.006526
      f+2     :     0.008320
      f-2     :     0.005051
      f+3     :     0.010711
      f-3     :     0.007813
 20 H s       :     0.804722  s :     0.804722
      pz      :     0.034290  p :     0.066082
      px      :     0.016160
      py      :     0.015631
 21 H s       :     0.791498  s :     0.791498
      pz      :     0.016871  p :     0.060325
      px      :     0.015358
      py      :     0.028096
 22 H s       :     0.795432  s :     0.795432
      pz      :     0.025383  p :     0.060891
      px      :     0.021013
      py      :     0.014495
 23 H s       :     0.799978  s :     0.799978
      pz      :     0.026823  p :     0.063176
      px      :     0.022058
      py      :     0.014294
 24 H s       :     0.803992  s :     0.803992
      pz      :     0.027029  p :     0.066697
      px      :     0.018079
      py      :     0.021590
 25 H s       :     0.798230  s :     0.798230
      pz      :     0.031355  p :     0.066783
      px      :     0.015064
      py      :     0.020365
 26 H s       :     0.802453  s :     0.802453
      pz      :     0.034181  p :     0.066939
      px      :     0.016304
      py      :     0.016454
 27 H s       :     0.800790  s :     0.800790
      pz      :     0.024630  p :     0.064380
      px      :     0.023016
      py      :     0.016733
 28 H s       :     0.801392  s :     0.801392
      pz      :     0.030789  p :     0.058467
      px      :     0.012687
      py      :     0.014991
 29 H s       :     0.803426  s :     0.803426
      pz      :     0.017993  p :     0.066945
      px      :     0.031700
      py      :     0.017253
 30 C s       :     2.793241  s :     2.793241
      pz      :     1.012020  p :     3.015987
      px      :     0.987468
      py      :     1.016499
      dz2     :     0.094595  d :     0.399832
      dxz     :     0.084525
      dyz     :     0.045134
      dx2y2   :     0.071017
      dxy     :     0.104561
      f0      :     0.004920  f :     0.044261
      f+1     :     0.007264
      f-1     :     0.005087
      f+2     :     0.005085
      f-2     :     0.007782
      f+3     :     0.007752
      f-3     :     0.006371
 31 C s       :     2.777627  s :     2.777627
      pz      :     1.007026  p :     3.032952
      px      :     1.012880
      py      :     1.013046
      dz2     :     0.090050  d :     0.410681
      dxz     :     0.062357
      dyz     :     0.096213
      dx2y2   :     0.079945
      dxy     :     0.082115
      f0      :     0.007666  f :     0.047296
      f+1     :     0.008581
      f-1     :     0.006290
      f+2     :     0.005249
      f-2     :     0.005940
      f+3     :     0.004857
      f-3     :     0.008713
 32 C s       :     2.781081  s :     2.781081
      pz      :     1.009146  p :     3.023664
      px      :     0.995950
      py      :     1.018569
      dz2     :     0.083012  d :     0.418099
      dxz     :     0.116871
      dyz     :     0.056630
      dx2y2   :     0.105003
      dxy     :     0.056584
      f0      :     0.006670  f :     0.045977
      f+1     :     0.006319
      f-1     :     0.007442
      f+2     :     0.006412
      f-2     :     0.006497
      f+3     :     0.006394
      f-3     :     0.006244
 33 C s       :     2.766389  s :     2.766389
      pz      :     1.002795  p :     3.031309
      px      :     1.007918
      py      :     1.020596
      dz2     :     0.107572  d :     0.429057
      dxz     :     0.060527
      dyz     :     0.072471
      dx2y2   :     0.075745
      dxy     :     0.112742
      f0      :     0.005133  f :     0.048217
      f+1     :     0.005618
      f-1     :     0.008445
      f+2     :     0.008267
      f-2     :     0.006385
      f+3     :     0.007963
      f-3     :     0.006406
 34 C s       :     2.773661  s :     2.773661
      pz      :     1.011279  p :     3.033788
      px      :     0.998242
      py      :     1.024268
      dz2     :     0.077356  d :     0.409280
      dxz     :     0.094097
      dyz     :     0.082280
      dx2y2   :     0.101587
      dxy     :     0.053960
      f0      :     0.009222  f :     0.046290
      f+1     :     0.005266
      f-1     :     0.005092
      f+2     :     0.007065
      f-2     :     0.008074
      f+3     :     0.005739
      f-3     :     0.005833
 35 H s       :     0.793124  s :     0.793124
      pz      :     0.011201  p :     0.058398
      px      :     0.022193
      py      :     0.025005
 36 H s       :     0.803867  s :     0.803867
      pz      :     0.035240  p :     0.069201
      px      :     0.017252
      py      :     0.016709
 37 H s       :     0.806608  s :     0.806608
      pz      :     0.025642  p :     0.061073
      px      :     0.013147
      py      :     0.022284
 38 H s       :     0.808047  s :     0.808047
      pz      :     0.019001  p :     0.075669
      px      :     0.033378
      py      :     0.023290
 39 H s       :     0.800581  s :     0.800581
      pz      :     0.014300  p :     0.064577
      px      :     0.014970
      py      :     0.035307
 40 H s       :     0.803317  s :     0.803317
      pz      :     0.022270  p :     0.063731
      px      :     0.026962
      py      :     0.014498
 41 H s       :     0.802364  s :     0.802364
      pz      :     0.017872  p :     0.072808
      px      :     0.027665
      py      :     0.027271
 42 H s       :     0.799945  s :     0.799945
      pz      :     0.032183  p :     0.061738
      px      :     0.013216
      py      :     0.016338
 43 H s       :     0.800770  s :     0.800770
      pz      :     0.017797  p :     0.062846
      px      :     0.030169
      py      :     0.014880
 44 H s       :     0.808766  s :     0.808766
      pz      :     0.019682  p :     0.071896
      px      :     0.017049
      py      :     0.035165
 45 C s       :     2.798019  s :     2.798019
      pz      :     1.024514  p :     3.029968
      px      :     0.984465
      py      :     1.020989
      dz2     :     0.097126  d :     0.380918
      dxz     :     0.072398
      dyz     :     0.031528
      dx2y2   :     0.106229
      dxy     :     0.073637
      f0      :     0.004551  f :     0.040523
      f+1     :     0.005419
      f-1     :     0.004629
      f+2     :     0.005523
      f-2     :     0.007462
      f+3     :     0.005578
      f-3     :     0.007361
 46 C s       :     2.780711  s :     2.780711
      pz      :     1.018111  p :     3.027135
      px      :     1.002360
      py      :     1.006664
      dz2     :     0.064327  d :     0.415198
      dxz     :     0.093961
      dyz     :     0.090659
      dx2y2   :     0.059010
      dxy     :     0.107241
      f0      :     0.007228  f :     0.047964
      f+1     :     0.006056
      f-1     :     0.005843
      f+2     :     0.007239
      f-2     :     0.007479
      f+3     :     0.007253
      f-3     :     0.006867
 47 C s       :     2.764822  s :     2.764822
      pz      :     1.002210  p :     3.020544
      px      :     1.012295
      py      :     1.006039
      dz2     :     0.123248  d :     0.457329
      dxz     :     0.081650
      dyz     :     0.052468
      dx2y2   :     0.091958
      dxy     :     0.108004
      f0      :     0.006133  f :     0.052105
      f+1     :     0.006502
      f-1     :     0.006254
      f+2     :     0.010705
      f-2     :     0.006191
      f+3     :     0.009213
      f-3     :     0.007108
 48 C s       :     2.764849  s :     2.764849
      pz      :     1.010944  p :     3.020412
      px      :     1.005816
      py      :     1.003652
      dz2     :     0.058957  d :     0.442354
      dxz     :     0.110789
      dyz     :     0.076790
      dx2y2   :     0.100730
      dxy     :     0.095088
      f0      :     0.004397  f :     0.049328
      f+1     :     0.009605
      f-1     :     0.004812
      f+2     :     0.007811
      f-2     :     0.005789
      f+3     :     0.006995
      f-3     :     0.009920
 49 C s       :     2.789797  s :     2.789797
      pz      :     1.030953  p :     3.030661
      px      :     0.982806
      py      :     1.016902
      dz2     :     0.048461  d :     0.377313
      dxz     :     0.103511
      dyz     :     0.069669
      dx2y2   :     0.067117
      dxy     :     0.088555
      f0      :     0.004154  f :     0.041374
      f+1     :     0.005397
      f-1     :     0.006706
      f+2     :     0.004822
      f-2     :     0.006269
      f+3     :     0.006877
      f-3     :     0.007149
 50 H s       :     0.809685  s :     0.809685
      pz      :     0.015329  p :     0.067920
      px      :     0.014299
      py      :     0.038293
 51 H s       :     0.802998  s :     0.802998
      pz      :     0.035550  p :     0.066014
      px      :     0.014859
      py      :     0.015606
 52 H s       :     0.792845  s :     0.792845
      pz      :     0.021329  p :     0.061696
      px      :     0.018748
      py      :     0.021619
 53 H s       :     0.797728  s :     0.797728
      pz      :     0.018998  p :     0.063518
      px      :     0.020014
      py      :     0.024505
 54 H s       :     0.796817  s :     0.796817
      pz      :     0.013901  p :     0.062306
      px      :     0.017926
      py      :     0.030478
 55 H s       :     0.803495  s :     0.803495
      pz      :     0.033434  p :     0.059680
      px      :     0.012490
      py      :     0.013757
 56 H s       :     0.800683  s :     0.800683
      pz      :     0.021065  p :     0.065503
      px      :     0.015029
      py      :     0.029410
 57 H s       :     0.796782  s :     0.796782
      pz      :     0.029474  p :     0.067735
      px      :     0.022205
      py      :     0.016056
 58 H s       :     0.809883  s :     0.809883
      pz      :     0.028617  p :     0.071525
      px      :     0.025319
      py      :     0.017589
 59 H s       :     0.807516  s :     0.807516
      pz      :     0.024333  p :     0.068567
      px      :     0.021585
      py      :     0.022649
 60 C s       :     2.780042  s :     2.780042
      pz      :     1.021937  p :     3.030576
      px      :     1.010079
      py      :     0.998559
      dz2     :     0.074400  d :     0.424719
      dxz     :     0.075302
      dyz     :     0.074867
      dx2y2   :     0.090692
      dxy     :     0.109458
      f0      :     0.004834  f :     0.047057
      f+1     :     0.004790
      f-1     :     0.003393
      f+2     :     0.007822
      f-2     :     0.009138
      f+3     :     0.007508
      f-3     :     0.009572
 61 C s       :     2.785308  s :     2.785308
      pz      :     1.014815  p :     3.018953
      px      :     1.007139
      py      :     0.997000
      dz2     :     0.055037  d :     0.417176
      dxz     :     0.102611
      dyz     :     0.079947
      dx2y2   :     0.095625
      dxy     :     0.083957
      f0      :     0.004300  f :     0.045223
      f+1     :     0.008561
      f-1     :     0.005146
      f+2     :     0.006638
      f-2     :     0.004747
      f+3     :     0.006858
      f-3     :     0.008973
 62 C s       :     2.777979  s :     2.777979
      pz      :     1.029694  p :     3.034343
      px      :     1.003985
      py      :     1.000663
      dz2     :     0.071123  d :     0.395735
      dxz     :     0.076534
      dyz     :     0.069626
      dx2y2   :     0.083124
      dxy     :     0.095327
      f0      :     0.004393  f :     0.043953
      f+1     :     0.003814
      f-1     :     0.006416
      f+2     :     0.005656
      f-2     :     0.008582
      f+3     :     0.007234
      f-3     :     0.007858
 63 C s       :     2.794103  s :     2.794103
      pz      :     1.017113  p :     3.032872
      px      :     1.005056
      py      :     1.010703
      dz2     :     0.089971  d :     0.381617
      dxz     :     0.074636
      dyz     :     0.041652
      dx2y2   :     0.097567
      dxy     :     0.077792
      f0      :     0.005977  f :     0.041535
      f+1     :     0.005828
      f-1     :     0.003780
      f+2     :     0.004506
      f-2     :     0.006852
      f+3     :     0.008264
      f-3     :     0.006328
 64 C s       :     2.794505  s :     2.794505
      pz      :     1.019317  p :     3.024778
      px      :     0.995160
      py      :     1.010302
      dz2     :     0.068659  d :     0.393041
      dxz     :     0.060563
      dyz     :     0.092627
      dx2y2   :     0.098482
      dxy     :     0.072711
      f0      :     0.005028  f :     0.042349
      f+1     :     0.003804
      f-1     :     0.007965
      f+2     :     0.006074
      f-2     :     0.004878
      f+3     :     0.007460
      f-3     :     0.007140
 65 H s       :     0.800924  s :     0.800924
      pz      :     0.020679  p :     0.065359
      px      :     0.020841
      py      :     0.023839
 66 H s       :     0.802989  s :     0.802989
      pz      :     0.033202  p :     0.061330
      px      :     0.013172
      py      :     0.014957
 67 H s       :     0.802175  s :     0.802175
      pz      :     0.026697  p :     0.060696
      px      :     0.020759
      py      :     0.013240
 68 H s       :     0.804113  s :     0.804113
      pz      :     0.021019  p :     0.064761
      px      :     0.014809
      py      :     0.028933
 69 H s       :     0.803461  s :     0.803461
      pz      :     0.021584  p :     0.071324
      px      :     0.029003
      py      :     0.020736
 70 H s       :     0.806762  s :     0.806762
      pz      :     0.034615  p :     0.071886
      px      :     0.018948
      py      :     0.018323
 71 H s       :     0.805525  s :     0.805525
      pz      :     0.016151  p :     0.067771
      px      :     0.015559
      py      :     0.036061
 72 H s       :     0.797075  s :     0.797075
      pz      :     0.034931  p :     0.065286
      px      :     0.016178
      py      :     0.014177
 73 H s       :     0.803979  s :     0.803979
      pz      :     0.034270  p :     0.071535
      px      :     0.016324
      py      :     0.020941
 74 H s       :     0.804755  s :     0.804755
      pz      :     0.015656  p :     0.057967
      px      :     0.030443
      py      :     0.011867
 75 C s       :     2.792666  s :     2.792666
      pz      :     0.999844  p :     3.028114
      px      :     0.990723
      py      :     1.037548
      dz2     :     0.055828  d :     0.396877
      dxz     :     0.094670
      dyz     :     0.104326
      dx2y2   :     0.081479
      dxy     :     0.060574
      f0      :     0.005999  f :     0.042812
      f+1     :     0.010441
      f-1     :     0.002679
      f+2     :     0.006779
      f-2     :     0.005870
      f+3     :     0.004001
      f-3     :     0.007043
 76 C s       :     2.780523  s :     2.780523
      pz      :     1.001723  p :     3.037251
      px      :     1.006424
      py      :     1.029104
      dz2     :     0.090028  d :     0.396150
      dxz     :     0.099594
      dyz     :     0.069044
      dx2y2   :     0.061990
      dxy     :     0.075495
      f0      :     0.006931  f :     0.044448
      f+1     :     0.007951
      f-1     :     0.005478
      f+2     :     0.006609
      f-2     :     0.008422
      f+3     :     0.005360
      f-3     :     0.003697
 77 C s       :     2.801204  s :     2.801204
      pz      :     1.002671  p :     3.018666
      px      :     0.991913
      py      :     1.024082
      dz2     :     0.084448  d :     0.402794
      dxz     :     0.101936
      dyz     :     0.060031
      dx2y2   :     0.077760
      dxy     :     0.078619
      f0      :     0.006616  f :     0.042924
      f+1     :     0.008354
      f-1     :     0.005736
      f+2     :     0.005512
      f-2     :     0.005694
      f+3     :     0.005351
      f-3     :     0.005661
 78 C s       :     2.798159  s :     2.798159
      pz      :     0.999936  p :     3.034893
      px      :     0.993656
      py      :     1.041300
      dz2     :     0.067238  d :     0.387485
      dxz     :     0.088834
      dyz     :     0.098107
      dx2y2   :     0.072303
      dxy     :     0.061002
      f0      :     0.008329  f :     0.041458
      f+1     :     0.006635
      f-1     :     0.003942
      f+2     :     0.007264
      f-2     :     0.004696
      f+3     :     0.004352
      f-3     :     0.006241
 79 C s       :     2.799262  s :     2.799262
      pz      :     0.996636  p :     3.027939
      px      :     1.006198
      py      :     1.025104
      dz2     :     0.101271  d :     0.390743
      dxz     :     0.090051
      dyz     :     0.062777
      dx2y2   :     0.034351
      dxy     :     0.102293
      f0      :     0.006422  f :     0.042433
      f+1     :     0.008064
      f-1     :     0.007177
      f+2     :     0.007387
      f-2     :     0.005239
      f+3     :     0.005933
      f-3     :     0.002210
 80 H s       :     0.801043  s :     0.801043
      pz      :     0.022934  p :     0.064813
      px      :     0.014417
      py      :     0.027462
 81 H s       :     0.808553  s :     0.808553
      pz      :     0.022368  p :     0.067995
      px      :     0.015321
      py      :     0.030306
 82 H s       :     0.805016  s :     0.805016
      pz      :     0.014023  p :     0.067215
      px      :     0.018317
      py      :     0.034875
 83 H s       :     0.792823  s :     0.792823
      pz      :     0.022910  p :     0.072602
      px      :     0.023814
      py      :     0.025878
 84 H s       :     0.807843  s :     0.807843
      pz      :     0.024096  p :     0.060619
      px      :     0.018469
      py      :     0.018054
 85 H s       :     0.804927  s :     0.804927
      pz      :     0.012990  p :     0.061973
      px      :     0.015800
      py      :     0.033183
 86 H s       :     0.795683  s :     0.795683
      pz      :     0.021365  p :     0.063539
      px      :     0.014530
      py      :     0.027643
 87 H s       :     0.809003  s :     0.809003
      pz      :     0.022052  p :     0.068917
      px      :     0.016890
      py      :     0.029975
 88 H s       :     0.802360  s :     0.802360
      pz      :     0.013017  p :     0.061711
      px      :     0.020265
      py      :     0.028428
 89 H s       :     0.805000  s :     0.805000
      pz      :     0.015536  p :     0.066361
      px      :     0.020494
      py      :     0.030331


                      *****************************
                      * 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      6.2446     6.0000    -0.2446     3.9964     3.6762     0.3202
  1 C      6.2340     6.0000    -0.2340     3.9763     3.6554     0.3210
  2 C      6.2122     6.0000    -0.2122     4.0039     3.6887     0.3153
  3 C      6.1785     6.0000    -0.1785     3.9697     3.6439     0.3259
  4 C      6.2273     6.0000    -0.2273     3.9881     3.6633     0.3248
  5 H      0.8735     1.0000     0.1265     0.9731     0.9232     0.0499
  6 H      0.8929     1.0000     0.1071     0.9762     0.9241     0.0521
  7 H      0.8818     1.0000     0.1182     0.9735     0.9211     0.0525
  8 H      0.8896     1.0000     0.1104     0.9786     0.9273     0.0513
  9 H      0.8834     1.0000     0.1166     0.9761     0.9264     0.0498
 10 H      0.8831     1.0000     0.1169     0.9764     0.9274     0.0490
 11 H      0.9620     1.0000     0.0380     1.0189     0.9573     0.0616
 12 H      0.8788     1.0000     0.1212     0.9763     0.9258     0.0505
 13 H      0.8800     1.0000     0.1200     0.9721     0.9209     0.0511
 14 H      0.8869     1.0000     0.1131     0.9728     0.9204     0.0524
 15 C      6.1663     6.0000    -0.1663     3.9681     3.6468     0.3213
 16 C      6.2221     6.0000    -0.2221     4.0270     3.7040     0.3231
 17 C      6.1709     6.0000    -0.1709     4.0072     3.6885     0.3186
 18 C      6.2700     6.0000    -0.2700     3.9935     3.6706     0.3229
 19 C      6.2407     6.0000    -0.2407     3.9983     3.6763     0.3219
 20 H      0.8746     1.0000     0.1254     0.9739     0.9238     0.0501
 21 H      0.9265     1.0000     0.0735     1.0177     0.9625     0.0551
 22 H      0.9057     1.0000     0.0943     0.9888     0.9344     0.0544
 23 H      0.8858     1.0000     0.1142     0.9779     0.9255     0.0524
 24 H      0.8824     1.0000     0.1176     0.9769     0.9277     0.0492
 25 H      0.9002     1.0000     0.0998     0.9913     0.9394     0.0519
 26 H      0.8741     1.0000     0.1259     0.9723     0.9235     0.0488
 27 H      0.8842     1.0000     0.1158     0.9723     0.9212     0.0511
 28 H      0.9185     1.0000     0.0815     0.9831     0.9272     0.0559
 29 H      0.8825     1.0000     0.1175     0.9812     0.9303     0.0509
 30 C      6.2069     6.0000    -0.2069     3.9439     3.6203     0.3236
 31 C      6.2316     6.0000    -0.2316     3.9575     3.6398     0.3177
 32 C      6.2292     6.0000    -0.2292     3.9514     3.6293     0.3220
 33 C      6.2251     6.0000    -0.2251     3.9613     3.6472     0.3141
 34 C      6.2421     6.0000    -0.2421     3.9982     3.6812     0.3169
 35 H      0.9001     1.0000     0.0999     0.9842     0.9269     0.0573
 36 H      0.8862     1.0000     0.1138     0.9828     0.9331     0.0497
 37 H      0.8810     1.0000     0.1190     0.9761     0.9246     0.0514
 38 H      0.8954     1.0000     0.1046     0.9852     0.9356     0.0497
 39 H      0.8865     1.0000     0.1135     0.9754     0.9243     0.0511
 40 H      0.8753     1.0000     0.1247     0.9711     0.9198     0.0513
 41 H      0.8818     1.0000     0.1182     0.9750     0.9275     0.0475
 42 H      0.8813     1.0000     0.1187     0.9738     0.9212     0.0526
 43 H      0.8898     1.0000     0.1102     0.9766     0.9253     0.0513
 44 H      0.8769     1.0000     0.1231     0.9807     0.9321     0.0487
 45 C      6.2443     6.0000    -0.2443     3.9905     3.6621     0.3284
 46 C      6.1998     6.0000    -0.1998     3.9801     3.6635     0.3166
 47 C      6.2505     6.0000    -0.2505     4.0069     3.6912     0.3157
 48 C      6.1948     6.0000    -0.1948     3.9826     3.6724     0.3102
 49 C      6.2288     6.0000    -0.2288     3.9802     3.6584     0.3218
 50 H      0.8752     1.0000     0.1248     0.9719     0.9217     0.0502
 51 H      0.8888     1.0000     0.1112     0.9763     0.9251     0.0512
 52 H      0.8965     1.0000     0.1035     0.9770     0.9243     0.0527
 53 H      0.8880     1.0000     0.1120     0.9843     0.9322     0.0521
 54 H      0.8863     1.0000     0.1137     0.9716     0.9196     0.0520
 55 H      0.8866     1.0000     0.1134     0.9746     0.9215     0.0531
 56 H      0.8884     1.0000     0.1116     0.9748     0.9238     0.0510
 57 H      0.8974     1.0000     0.1026     0.9786     0.9274     0.0512
 58 H      0.8788     1.0000     0.1212     0.9783     0.9298     0.0485
 59 H      0.8928     1.0000     0.1072     0.9789     0.9280     0.0509
 60 C      6.2380     6.0000    -0.2380     3.9897     3.6724     0.3172
 61 C      6.2210     6.0000    -0.2210     3.9777     3.6588     0.3189
 62 C      6.2266     6.0000    -0.2266     3.9964     3.6821     0.3144
 63 C      6.2220     6.0000    -0.2220     3.9838     3.6629     0.3210
 64 C      6.2101     6.0000    -0.2101     3.9917     3.6705     0.3211
 65 H      0.8948     1.0000     0.1052     0.9722     0.9198     0.0525
 66 H      0.8774     1.0000     0.1226     0.9733     0.9214     0.0519
 67 H      0.8927     1.0000     0.1073     0.9743     0.9208     0.0536
 68 H      0.8872     1.0000     0.1128     0.9749     0.9235     0.0513
 69 H      0.8915     1.0000     0.1085     0.9778     0.9283     0.0495
 70 H      0.8820     1.0000     0.1180     0.9778     0.9294     0.0484
 71 H      0.8806     1.0000     0.1194     0.9793     0.9296     0.0498
 72 H      0.8972     1.0000     0.1028     0.9840     0.9307     0.0533
 73 H      0.8901     1.0000     0.1099     0.9807     0.9308     0.0499
 74 H      0.8891     1.0000     0.1109     0.9779     0.9239     0.0540
 75 C      6.2552     6.0000    -0.2552     3.9775     3.6547     0.3228
 76 C      6.1867     6.0000    -0.1867     4.0023     3.6895     0.3128
 77 C      6.2492     6.0000    -0.2492     4.0016     3.6755     0.3260
 78 C      6.1873     6.0000    -0.1873     3.9634     3.6388     0.3245
 79 C      6.2163     6.0000    -0.2163     3.9835     3.6614     0.3220
 80 H      0.8895     1.0000     0.1105     0.9728     0.9203     0.0525
 81 H      0.8823     1.0000     0.1177     0.9782     0.9283     0.0499
 82 H      0.8761     1.0000     0.1239     0.9753     0.9267     0.0487
 83 H      0.8957     1.0000     0.1043     0.9816     0.9317     0.0499
 84 H      0.8983     1.0000     0.1017     0.9795     0.9251     0.0544
 85 H      0.8886     1.0000     0.1114     0.9714     0.9190     0.0524
 86 H      0.9218     1.0000     0.0782     1.0012     0.9460     0.0553
 87 H      0.8759     1.0000     0.1241     0.9783     0.9292     0.0491
 88 H      0.8893     1.0000     0.1107     0.9756     0.9228     0.0529
 89 H      0.8883     1.0000     0.1117     0.9795     0.9288     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9079 B(  0-C ,  4-C ) :   0.9230 B(  0-C ,  5-H ) :   0.9324 
B(  0-C ,  6-H ) :   0.9437 B(  1-C ,  2-C ) :   0.9237 B(  1-C ,  7-H ) :   0.9339 
B(  1-C ,  8-H ) :   0.9394 B(  2-C ,  3-C ) :   0.9137 B(  2-C ,  9-H ) :   0.9377 
B(  2-C , 10-H ) :   0.9366 B(  3-C ,  4-C ) :   0.9019 B(  3-C , 11-H ) :   0.9436 
B(  3-C , 12-H ) :   0.9279 B(  4-C , 13-H ) :   0.9379 B(  4-C , 14-H ) :   0.9318 
B( 15-C , 16-C ) :   0.9168 B( 15-C , 19-C ) :   0.9182 B( 15-C , 20-H ) :   0.9259 
B( 15-C , 21-H ) :   0.9399 B( 16-C , 17-C ) :   0.9391 B( 16-C , 22-H ) :   0.9300 
B( 16-C , 23-H ) :   0.9303 B( 17-C , 18-C ) :   0.9004 B( 17-C , 24-H ) :   0.9271 
B( 17-C , 25-H ) :   0.9502 B( 18-C , 19-C ) :   0.9190 B( 18-C , 26-H ) :   0.9299 
B( 18-C , 27-H ) :   0.9436 B( 19-C , 28-H ) :   0.9373 B( 19-C , 29-H ) :   0.9368 
B( 30-C , 31-C ) :   0.8931 B( 30-C , 34-C ) :   0.9149 B( 30-C , 35-H ) :   0.9369 
B( 30-C , 36-H ) :   0.9392 B( 31-C , 32-C ) :   0.8933 B( 31-C , 37-H ) :   0.9223 
B( 31-C , 38-H ) :   0.9625 B( 32-C , 33-C ) :   0.9034 B( 32-C , 39-H ) :   0.9331 
B( 32-C , 40-H ) :   0.9420 B( 33-C , 34-C ) :   0.9082 B( 33-C , 41-H ) :   0.9445 
B( 33-C , 42-H ) :   0.9350 B( 34-C , 43-H ) :   0.9328 B( 34-C , 44-H ) :   0.9424 
B( 45-C , 46-C ) :   0.9163 B( 45-C , 49-C ) :   0.8991 B( 45-C , 50-H ) :   0.9381 
B( 45-C , 51-H ) :   0.9404 B( 46-C , 47-C ) :   0.9172 B( 46-C , 52-H ) :   0.9375 
B( 46-C , 53-H ) :   0.9286 B( 47-C , 48-C ) :   0.9382 B( 47-C , 54-H ) :   0.9361 
B( 47-C , 55-H ) :   0.9312 B( 48-C , 49-C ) :   0.9114 B( 48-C , 56-H ) :   0.9377 
B( 48-C , 57-H ) :   0.9430 B( 49-C , 58-H ) :   0.9400 B( 49-C , 59-H ) :   0.9426 
B( 60-C , 61-C ) :   0.9168 B( 60-C , 64-C ) :   0.9176 B( 60-C , 65-H ) :   0.9418 
B( 60-C , 66-H ) :   0.9332 B( 61-C , 62-C ) :   0.9135 B( 61-C , 67-H ) :   0.9337 
B( 61-C , 68-H ) :   0.9399 B( 62-C , 63-C ) :   0.9097 B( 62-C , 69-H ) :   0.9453 
B( 62-C , 70-H ) :   0.9441 B( 63-C , 64-C ) :   0.9132 B( 63-C , 71-H ) :   0.9351 
B( 63-C , 72-H ) :   0.9385 B( 64-C , 73-H ) :   0.9415 B( 64-C , 74-H ) :   0.9300 
B( 75-C , 76-C ) :   0.9128 B( 75-C , 79-C ) :   0.9056 B( 75-C , 80-H ) :   0.9408 
B( 75-C , 81-H ) :   0.9393 B( 76-C , 77-C ) :   0.9369 B( 76-C , 82-H ) :   0.9294 
B( 76-C , 83-H ) :   0.9432 B( 77-C , 78-C ) :   0.8927 B( 77-C , 84-H ) :   0.9319 
B( 77-C , 85-H ) :   0.9343 B( 78-C , 79-C ) :   0.9179 B( 78-C , 86-H ) :   0.9439 
B( 78-C , 87-H ) :   0.9337 B( 79-C , 88-H ) :   0.9300 B( 79-C , 89-H ) :   0.9382 



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

Total time                : 1794.433 sec
Integral trafo            :   20.198 sec (  1.1%)
FC preparation            :   39.263 sec (  2.2%)
I/O of integrals          :    0.569 sec (  0.0%)
K(i,j) Operators          :   99.575 sec (  5.5%)
T(i,j) pair energies      :    8.053 sec (  0.4%)
V-calculation             :    0.145 sec (  0.0%)
V**(-1/2)                 :    1.077 sec (  0.1%)
Gamma(ia|P)               :   91.796 sec (  5.1%)
Gamma-Trafo               :    6.686 sec (  0.4%)
D(virtual)                :    2.748 sec (  0.2%)
D(internal)               :  244.659 sec ( 13.6%)
W(virtual)                :    5.488 sec (  0.3%)
W(internal)               :  564.927 sec ( 31.5%)
L(virtual)                :   88.235 sec (  4.9%)
L(internal)               :    3.212 sec (  0.2%)
G(D)                      :   22.972 sec (  1.3%)
G(Z)                      :   23.889 sec (  1.3%)
Z-Vector Solution         :   67.764 sec (  3.8%)
3-Index Derivative        :  123.904 sec (  6.9%)
2-Index Derivative        :    1.210 sec (  0.1%)
Separable Gradient (RIJ)  :   24.618 sec (  1.4%)
Separable Gradient (COSX) :  188.587 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276859154 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00181986  -0.00020042  -0.02746750
  1:  -0.02381191   0.01042054  -0.00257806
  2:  -0.01242011  -0.02688737  -0.01275464
  3:  -0.01543967  -0.01330946  -0.01066652
  4:   0.02345357  -0.00945208   0.02031123
  5:   0.01590600   0.00118312   0.00438096
  6:  -0.00327778   0.00561478  -0.00478377
  7:   0.01249028  -0.00592210   0.01464532
  8:  -0.00554510  -0.00375627  -0.00619984
  9:   0.00050865   0.01716800  -0.00600707
 10:   0.01807543  -0.00780806   0.00668400
 11:  -0.00851069   0.02011014   0.01919411
 12:  -0.00429330  -0.00024917   0.01542422
 13:   0.00554041   0.00591997  -0.00291200
 14:  -0.00318294   0.00651152  -0.00667996
 15:  -0.00286698  -0.01564324  -0.00865069
 16:  -0.04293711   0.00304300  -0.00645574
 17:   0.02318643  -0.01139340   0.00087456
 18:  -0.00474119   0.00561980   0.02003809
 19:   0.00759329  -0.02616103  -0.04061671
 20:  -0.00533204   0.00825092   0.00388664
 21:   0.00853707   0.02103249   0.01096026
 22:   0.01382228   0.01313779   0.01084388
 23:   0.00710481  -0.01188555  -0.00219380
 24:  -0.00746722  -0.00113341  -0.00046608
 25:  -0.00375222   0.00412597  -0.00200882
 26:   0.00169101   0.00558181  -0.00142777
 27:  -0.00189518   0.00542849  -0.00768779
 28:   0.00091302   0.00503923   0.01973924
 29:   0.00599235  -0.00312804   0.00256031
 30:   0.03403491   0.02382762   0.00833279
 31:  -0.04717275  -0.02622967   0.00235232
 32:   0.00957081  -0.02720988   0.00758704
 33:   0.02122966   0.02500121   0.03534997
 34:   0.00301029  -0.01802283  -0.04124561
 35:  -0.04208485  -0.00514420  -0.01267676
 36:  -0.00523440   0.01320176  -0.01114987
 37:  -0.00800878   0.00859364   0.01636257
 38:   0.03930577   0.01336362   0.00141979
 39:   0.00812201   0.00160674  -0.00476573
 40:  -0.01580750   0.00062864   0.00338683
 41:  -0.02091233  -0.02505923  -0.00557330
 42:   0.00790469  -0.00174917  -0.01205483
 43:   0.00925739  -0.00281922  -0.00038432
 44:   0.00646466   0.01883954   0.01265873
 45:   0.01645208   0.01302833  -0.00404160
 46:  -0.00127637  -0.00182172  -0.01218444
 47:  -0.01523940   0.02805671   0.03834721
 48:   0.05481336   0.00032948  -0.01061434
 49:  -0.05404575  -0.01616329   0.01675494
 50:   0.00265562  -0.00362337   0.00199859
 51:   0.00552484  -0.00307495  -0.00049059
 52:  -0.00162357  -0.02528470   0.00242548
 53:   0.00003306   0.01105753  -0.00944740
 54:  -0.00111344  -0.00848029  -0.00214266
 55:   0.00501537  -0.00776683  -0.01938570
 56:  -0.01251292   0.00646816   0.00276206
 57:   0.00571026   0.00956866   0.01072117
 58:   0.00192876   0.01209393  -0.02033847
 59:  -0.00535950  -0.01557439   0.00628407
 60:  -0.03271963  -0.01444257  -0.01335960
 61:   0.03219284  -0.01092117   0.01873256
 62:  -0.02110404  -0.01348682   0.04813449
 63:  -0.00119995  -0.02963278  -0.01371800
 64:  -0.00837443   0.00172668  -0.03085031
 65:   0.00320345  -0.00030828  -0.00707969
 66:   0.01776004   0.01416648  -0.01150303
 67:  -0.00608218   0.00798734  -0.01525590
 68:  -0.00667671   0.00144142   0.00136301
 69:   0.01644899   0.01406483   0.01031166
 70:  -0.00277628  -0.00112060  -0.02693912
 71:  -0.00027878   0.00271339   0.00422601
 72:  -0.01579473   0.00561472   0.00906484
 73:  -0.00201469   0.02227280   0.01366644
 74:   0.02662165   0.00138516   0.01194364
 75:   0.01462615  -0.02563696   0.01103018
 76:   0.03426000  -0.02072287  -0.00794266
 77:  -0.00050778  -0.00679731   0.00676683
 78:  -0.02435385   0.05491061   0.00453130
 79:  -0.00865365   0.01906086   0.01587831
 80:  -0.01888536   0.00381337   0.00205529
 81:   0.00268005   0.00931425   0.00303914
 82:  -0.00170938   0.00329872   0.00693739
 83:  -0.02820672  -0.00444401  -0.01363913
 84:   0.01434833  -0.01197234  -0.01023572
 85:   0.00194380   0.01489253  -0.00071377
 86:   0.00851153  -0.00899780  -0.00997757
 87:   0.00218364  -0.01129771  -0.00563580
 88:  -0.00115518  -0.02158968   0.00988809
 89:   0.00398146   0.00611585  -0.01132201

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.258295
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276859154388
-------------------------   --------------------


                            ***************************************
                            *     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  = (29.976718, 48.335570 37.571362)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.18796      -0.55618      -0.18740
Nuclear contribution   :     -0.22493       0.58644       0.19280
                        -----------------------------------------
Total Dipole Moment    :     -0.03698       0.03026       0.00540
                        -----------------------------------------
Magnitude (a.u.)       :      0.04808
Magnitude (Debye)      :      0.12222



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003137     0.002690     0.001964 
Rotational constants in MHz :    94.048617    80.644301    58.892155 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.030645     0.018650    -0.032017 
x,y,z [Debye]:     0.077893     0.047406    -0.081381 

 

                         *** 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  = (29.976718, 48.335570 37.571362)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.18740      -0.55561      -0.18823
Nuclear contribution   :     -0.22493       0.58644       0.19280
                        -----------------------------------------
Total Dipole Moment    :     -0.03754       0.03082       0.00457
                        -----------------------------------------
Magnitude (a.u.)       :      0.04879
Magnitude (Debye)      :      0.12400



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003137     0.002690     0.001964 
Rotational constants in MHz :    94.048617    80.644301    58.892155 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.030385     0.019319    -0.032917 
x,y,z [Debye]:     0.077233     0.049106    -0.083668 

 

                           *** 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  = (29.976718, 48.335570 37.571362)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.19387      -0.53594      -0.19161
Nuclear contribution   :     -0.22493       0.58644       0.19280
                        -----------------------------------------
Total Dipole Moment    :     -0.03107       0.05049       0.00119
                        -----------------------------------------
Magnitude (a.u.)       :      0.05930
Magnitude (Debye)      :      0.15072



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003137     0.002690     0.001964 
Rotational constants in MHz :    94.048617    80.644301    58.892155 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.028435     0.009233    -0.051209 
x,y,z [Debye]:     0.072276     0.023469    -0.130164 

 

Timings for individual modules:

Sum of individual times         ...     2052.576 sec (=  34.210 min)
GTO integral calculation        ...        5.637 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      248.920 sec (=   4.149 min)  12.1 %
MP2 module                      ...     1798.019 sec (=  29.967 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 19 seconds 89 msec
