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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  20.42  20.16  18.3  #1
| 14>   C  21.81  19.45  18.27  #2
| 15>   C  22.77  20.11  19.38  #3
| 16>   C  21.96  21.22  20.03  #4
| 17>   C  20.46  21.1  19.53  #5
| 18>   H  19.59  19.46  18.39  #6
| 19>   H  20.31  20.65  17.36  #7
| 20>   H  22.25  19.62  17.33  #8
| 21>   H  21.75  18.4  18.52  #9
| 22>   H  23.66  20.52  18.92  #10
| 23>   H  23.12  19.41  20.17  #11
| 24>   H  22.31  22.26  19.82  #12
| 25>   H  21.98  21.16  21.12  #13
| 26>   H  19.95  22.04  19.23  #14
| 27>   H  19.86  20.78  20.39  #15
| 28>   C  16.01  17.64  18.25  #16
| 29>   C  16.17  18.55  19.52  #17
| 30>   C  16.8  19.95  19.07  #18
| 31>   C  16.58  20.09  17.53  #19
| 32>   C  16.29  18.65  17.05  #20
| 33>   H  14.98  17.32  18.09  #21
| 34>   H  16.6  16.73  18.3  #22
| 35>   H  16.83  18.3  20.34  #23
| 36>   H  15.21  18.67  20.03  #24
| 37>   H  17.85  19.89  19.14  #25
| 38>   H  16.32  20.79  19.52  #26
| 39>   H  17.56  20.36  17.15  #27
| 40>   H  15.79  20.79  17.34  #28
| 41>   H  17.22  18.32  16.51  #29
| 42>   H  15.44  18.71  16.37  #30
| 43>   C  19.72  14.82  18.68  #31
| 44>   C  18.53  14.6  19.52  #32
| 45>   C  18.22  15.86  20.3  #33
| 46>   C  19.2  16.96  19.84  #34
| 47>   C  20.26  16.25  18.97  #35
| 48>   H  19.45  14.75  17.67  #36
| 49>   H  20.45  14.03  18.84  #37
| 50>   H  18.54  13.69  20.13  #38
| 51>   H  17.69  14.42  18.89  #39
| 52>   H  18.48  15.52  21.31  #40
| 53>   H  17.18  16.25  20.22  #41
| 54>   H  19.7  17.36  20.73  #42
| 55>   H  18.85  17.76  19.21  #43
| 56>   H  21.17  16.19  19.48  #44
| 57>   H  20.52  16.71  18  #45
| 58>   C  12.59  21.81  17.53  #46
| 59>   C  13.01  21  18.84  #47
| 60>   C  12.85  19.5  18.43  #48
| 61>   C  11.87  19.46  17.2  #49
| 62>   C  12  20.79  16.48  #50
| 63>   H  13.5  22.21  17.2  #51
| 64>   H  11.88  22.62  17.83  #52
| 65>   H  12.42  21.4  19.71  #53
| 66>   H  14.07  21.37  19  #54
| 67>   H  12.51  18.81  19.23  #55
| 68>   H  13.79  19.07  18.14  #56
| 69>   H  10.9  19.24  17.54  #57
| 70>   H  12.35  18.66  16.58  #58
| 71>   H  11.01  21.15  16.15  #59
| 72>   H  12.76  20.66  15.72  #60
| 73>   C  18.95  17.77  12.51  #61
| 74>   C  19.3  17.92  14.06  #62
| 75>   C  20.81  17.9  14.15  #63
| 76>   C  21.39  18.1  12.72  #64
| 77>   C  20.27  17.87  11.72  #65
| 78>   H  18.27  18.54  12.19  #66
| 79>   H  18.39  16.88  12.37  #67
| 80>   H  18.75  17.22  14.79  #68
| 81>   H  18.95  18.9  14.42  #69
| 82>   H  21.12  16.88  14.41  #70
| 83>   H  21.31  18.57  14.86  #71
| 84>   H  22.24  17.48  12.52  #72
| 85>   H  21.9  19.07  12.57  #73
| 86>   H  20.45  16.84  11.34  #74
| 87>   H  20.36  18.54  10.8  #75
| 88>   C  11.38  15.87  20.45  #76
| 89>   C  12.12  15.67  21.73  #77
| 90>   C  13.58  15.14  21.32  #78
| 91>   C  13.52  14.66  19.87  #79
| 92>   C  12.23  15.24  19.28  #80
| 93>   H  11.09  16.9  20.21  #81
| 94>   H  10.47  15.21  20.55  #82
| 95>   H  11.57  14.9  22.33  #83
| 96>   H  12.11  16.61  22.28  #84
| 97>   H  13.7  14.31  22.03  #85
| 98>   H  14.22  16  21.51  #86
| 99>   H  13.5  13.57  19.78  #87
|100>   H  14.28  15.11  19.27  #88
|101>   H  11.64  14.47  18.78  #89
|102>   H  12.43  16.07  18.57  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.420000   20.160000   18.300000
  C     21.810000   19.450000   18.270000
  C     22.770000   20.110000   19.380000
  C     21.960000   21.220000   20.030000
  C     20.460000   21.100000   19.530000
  H     19.590000   19.460000   18.390000
  H     20.310000   20.650000   17.360000
  H     22.250000   19.620000   17.330000
  H     21.750000   18.400000   18.520000
  H     23.660000   20.520000   18.920000
  H     23.120000   19.410000   20.170000
  H     22.310000   22.260000   19.820000
  H     21.980000   21.160000   21.120000
  H     19.950000   22.040000   19.230000
  H     19.860000   20.780000   20.390000
  C     16.010000   17.640000   18.250000
  C     16.170000   18.550000   19.520000
  C     16.800000   19.950000   19.070000
  C     16.580000   20.090000   17.530000
  C     16.290000   18.650000   17.050000
  H     14.980000   17.320000   18.090000
  H     16.600000   16.730000   18.300000
  H     16.830000   18.300000   20.340000
  H     15.210000   18.670000   20.030000
  H     17.850000   19.890000   19.140000
  H     16.320000   20.790000   19.520000
  H     17.560000   20.360000   17.150000
  H     15.790000   20.790000   17.340000
  H     17.220000   18.320000   16.510000
  H     15.440000   18.710000   16.370000
  C     19.720000   14.820000   18.680000
  C     18.530000   14.600000   19.520000
  C     18.220000   15.860000   20.300000
  C     19.200000   16.960000   19.840000
  C     20.260000   16.250000   18.970000
  H     19.450000   14.750000   17.670000
  H     20.450000   14.030000   18.840000
  H     18.540000   13.690000   20.130000
  H     17.690000   14.420000   18.890000
  H     18.480000   15.520000   21.310000
  H     17.180000   16.250000   20.220000
  H     19.700000   17.360000   20.730000
  H     18.850000   17.760000   19.210000
  H     21.170000   16.190000   19.480000
  H     20.520000   16.710000   18.000000
  C     12.590000   21.810000   17.530000
  C     13.010000   21.000000   18.840000
  C     12.850000   19.500000   18.430000
  C     11.870000   19.460000   17.200000
  C     12.000000   20.790000   16.480000
  H     13.500000   22.210000   17.200000
  H     11.880000   22.620000   17.830000
  H     12.420000   21.400000   19.710000
  H     14.070000   21.370000   19.000000
  H     12.510000   18.810000   19.230000
  H     13.790000   19.070000   18.140000
  H     10.900000   19.240000   17.540000
  H     12.350000   18.660000   16.580000
  H     11.010000   21.150000   16.150000
  H     12.760000   20.660000   15.720000
  C     18.950000   17.770000   12.510000
  C     19.300000   17.920000   14.060000
  C     20.810000   17.900000   14.150000
  C     21.390000   18.100000   12.720000
  C     20.270000   17.870000   11.720000
  H     18.270000   18.540000   12.190000
  H     18.390000   16.880000   12.370000
  H     18.750000   17.220000   14.790000
  H     18.950000   18.900000   14.420000
  H     21.120000   16.880000   14.410000
  H     21.310000   18.570000   14.860000
  H     22.240000   17.480000   12.520000
  H     21.900000   19.070000   12.570000
  H     20.450000   16.840000   11.340000
  H     20.360000   18.540000   10.800000
  C     11.380000   15.870000   20.450000
  C     12.120000   15.670000   21.730000
  C     13.580000   15.140000   21.320000
  C     13.520000   14.660000   19.870000
  C     12.230000   15.240000   19.280000
  H     11.090000   16.900000   20.210000
  H     10.470000   15.210000   20.550000
  H     11.570000   14.900000   22.330000
  H     12.110000   16.610000   22.280000
  H     13.700000   14.310000   22.030000
  H     14.220000   16.000000   21.510000
  H     13.500000   13.570000   19.780000
  H     14.280000   15.110000   19.270000
  H     11.640000   14.470000   18.780000
  H     12.430000   16.070000   18.570000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.588208   38.096879   34.581988
   1 C     6.0000    0    12.011   41.214927   36.755173   34.525296
   2 C     6.0000    0    12.011   43.029064   38.002393   36.622892
   3 C     6.0000    0    12.011   41.498386   40.099989   37.851214
   4 C     6.0000    0    12.011   38.663797   39.873221   36.906351
   5 H     1.0000    0     1.008   37.019735   36.774071   34.752064
   6 H     1.0000    0     1.008   38.380338   39.022845   32.805646
   7 H     1.0000    0     1.008   42.046406   37.076427   32.748954
   8 H     1.0000    0     1.008   41.101543   34.770961   34.997728
   9 H     1.0000    0     1.008   44.710920   38.777180   35.753618
  10 H     1.0000    0     1.008   43.690468   36.679584   38.115776
  11 H     1.0000    0     1.008   42.159790   42.065304   37.454372
  12 H     1.0000    0     1.008   41.536180   39.986605   39.911016
  13 H     1.0000    0     1.008   37.700036   41.649564   36.339434
  14 H     1.0000    0     1.008   37.529961   39.268509   38.531516
  15 C     6.0000    0    12.011   30.254515   33.334769   34.487502
  16 C     6.0000    0    12.011   30.556872   35.054420   36.887454
  17 C     6.0000    0    12.011   31.747399   37.700036   36.037077
  18 C     6.0000    0    12.011   31.331659   37.964598   33.126899
  19 C     6.0000    0    12.011   30.783639   35.243392   32.219831
  20 H     1.0000    0     1.008   28.308097   32.730057   34.185146
  21 H     1.0000    0     1.008   31.369454   31.615118   34.581988
  22 H     1.0000    0     1.008   31.804091   34.581988   38.437030
  23 H     1.0000    0     1.008   28.742734   35.281187   37.851214
  24 H     1.0000    0     1.008   33.731611   37.586653   36.169358
  25 H     1.0000    0     1.008   30.840331   39.287406   36.887454
  26 H     1.0000    0     1.008   33.183591   38.474824   32.408803
  27 H     1.0000    0     1.008   29.838776   39.287406   32.767851
  28 H     1.0000    0     1.008   32.541084   34.619783   31.199378
  29 H     1.0000    0     1.008   29.177372   35.356776   30.934817
  30 C     6.0000    0    12.011   37.265399   28.005741   35.300084
  31 C     6.0000    0    12.011   35.016625   27.590002   36.887454
  32 C     6.0000    0    12.011   34.430810   29.971056   38.361441
  33 C     6.0000    0    12.011   36.282742   32.049755   37.492166
  34 C     6.0000    0    12.011   38.285851   30.708050   35.848105
  35 H     1.0000    0     1.008   36.755173   27.873460   33.391461
  36 H     1.0000    0     1.008   38.644899   26.512858   35.602440
  37 H     1.0000    0     1.008   35.035523   25.870351   38.040187
  38 H     1.0000    0     1.008   33.429255   27.249851   35.696927
  39 H     1.0000    0     1.008   34.922139   29.328550   40.270064
  40 H     1.0000    0     1.008   32.465495   30.708050   38.210262
  41 H     1.0000    0     1.008   37.227605   32.805646   39.174023
  42 H     1.0000    0     1.008   35.621338   33.561536   36.301639
  43 H     1.0000    0     1.008   40.005502   30.594666   36.811865
  44 H     1.0000    0     1.008   38.777180   31.577324   34.015070
  45 C     6.0000    0    12.011   23.791652   41.214927   33.126899
  46 C     6.0000    0    12.011   24.585337   39.684249   35.602440
  47 C     6.0000    0    12.011   24.282981   36.849660   34.827653
  48 C     6.0000    0    12.011   22.431049   36.774071   32.503290
  49 C     6.0000    0    12.011   22.676714   39.287406   31.142687
  50 H     1.0000    0     1.008   25.511303   41.970817   32.503290
  51 H     1.0000    0     1.008   22.449946   42.745605   33.693817
  52 H     1.0000    0     1.008   23.470399   40.440139   37.246502
  53 H     1.0000    0     1.008   26.588447   40.383447   35.904797
  54 H     1.0000    0     1.008   23.640474   35.545749   36.339434
  55 H     1.0000    0     1.008   26.059323   36.037077   34.279632
  56 H     1.0000    0     1.008   20.598015   36.358331   33.145796
  57 H     1.0000    0     1.008   23.338118   35.262290   31.331659
  58 H     1.0000    0     1.008   20.805885   39.967708   30.519077
  59 H     1.0000    0     1.008   24.112905   39.041742   29.706495
  60 C     6.0000    0    12.011   35.810310   33.580433   23.640474
  61 C     6.0000    0    12.011   36.471714   33.863892   26.569549
  62 C     6.0000    0    12.011   39.325201   33.826098   26.739625
  63 C     6.0000    0    12.011   40.421242   34.204043   24.037316
  64 C     6.0000    0    12.011   38.304749   33.769406   22.147590
  65 H     1.0000    0     1.008   34.525296   35.035523   23.035762
  66 H     1.0000    0     1.008   34.752064   31.898577   23.375912
  67 H     1.0000    0     1.008   35.432365   32.541084   27.949050
  68 H     1.0000    0     1.008   35.810310   35.715824   27.249851
  69 H     1.0000    0     1.008   39.911016   31.898577   27.230954
  70 H     1.0000    0     1.008   40.270064   35.092214   28.081330
  71 H     1.0000    0     1.008   42.027509   33.032413   23.659371
  72 H     1.0000    0     1.008   41.385002   36.037077   23.753858
  73 H     1.0000    0     1.008   38.644899   31.822988   21.429494
  74 H     1.0000    0     1.008   38.474824   35.035523   20.409042
  75 C     6.0000    0    12.011   21.505083   29.989954   38.644899
  76 C     6.0000    0    12.011   22.903481   29.612009   41.063749
  77 C     6.0000    0    12.011   25.662481   28.610454   40.288961
  78 C     6.0000    0    12.011   25.549097   27.703385   37.548858
  79 C     6.0000    0    12.011   23.111351   28.799426   36.433920
  80 H     1.0000    0     1.008   20.957063   31.936372   38.191365
  81 H     1.0000    0     1.008   19.785433   28.742734   38.833872
  82 H     1.0000    0     1.008   21.864131   28.156919   42.197585
  83 H     1.0000    0     1.008   22.884583   31.388351   42.103098
  84 H     1.0000    0     1.008   25.889248   27.041981   41.630667
  85 H     1.0000    0     1.008   26.871906   30.235618   40.648009
  86 H     1.0000    0     1.008   25.511303   25.643584   37.378783
  87 H     1.0000    0     1.008   26.985289   28.553762   36.415023
  88 H     1.0000    0     1.008   21.996412   27.344337   35.489057
  89 H     1.0000    0     1.008   23.489296   30.367899   35.092214

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.561121391821     0.00000000     0.00000000
 C      2   1   0     1.609130199828   109.35395152     0.00000000
 C      3   2   1     1.520098681007   106.05558880   358.62774507
 C      1   2   3     1.548579994705   105.56507604   352.54670694
 H      1   2   3     1.089495295997   112.81096875   232.24032578
 H      1   2   3     1.065739180100   106.50251320   115.34820753
 H      2   1   3     1.051712888577   108.43130613   243.06721898
 H      2   1   3     1.081018038702   112.82315055   117.42398013
 H      3   2   1     1.082497113160   110.65393157   239.27481238
 H      3   2   1     1.112025179571   114.81182585   118.89442262
 H      4   3   2     1.117228714275   115.62206181   248.36667121
 H      4   3   2     1.091833320613   112.14780075   130.05392909
 H      5   1   2     1.110720486891   106.69751508   140.44697810
 H      5   1   2     1.096357605893   115.57777105   253.01996067
 C      6   1   2     4.018507185511   165.19525310   205.97242982
 C     16   6   1     1.570541307957    67.58255371   273.49393015
 C     17  16   6     1.599812489012   108.64552583    45.36174607
 C     18  17  16     1.561921893054   107.47600060    18.77003709
 C     19  18  17     1.545347857280   104.42779511   341.65238255
 H     16   6   1     1.090366910723   168.40304295     7.00320863
 H     16   6   1     1.085679510721    83.90805721   155.35384923
 H     17  16   6     1.081896483033   122.76187364   289.44989253
 H     17  16   6     1.093663568013   110.56299213   169.13045482
 H     18  17  16     1.054039847444   108.89242352   268.80572091
 H     18  17  16     1.067005154627   113.15026950   135.90152369
 H     19  18  17     1.085218871933   103.90720667   229.63482383
 H     19  18  17     1.072473775903   109.69000581   104.82255064
 H     20  19  18     1.124899995555   105.50489173   253.56987037
 H     20  19  18     1.090183470797   106.78452800   135.18948364
 C     22  16   6     3.677893418793   154.29627004     6.47580809
 C     31  22  16     1.473125928086    56.71525399   124.80342251
 C     32  31  22     1.513968295573   109.56601906   297.92497327
 C     33  32  31     1.543372929658   108.03469216     4.65481403
 C     34  33  32     1.544215010936   106.02685153   349.61579143
 H     31  22  16     1.047807234180    73.53126664   252.21969362
 H     31  22  16     1.087474137624   164.13695959   163.62539586
 H     32  31  22     1.095582037093   115.73169852   167.38767826
 H     32  31  22     1.065316854274   108.96413075    54.07088641
 H     33  32  31     1.096950317927    99.66435749   249.61079356
 H     33  32  31     1.113597772986   116.46704438   127.36367335
 H     34  33  32     1.096403210502   107.91792432   233.88895121
 H     34  33  32     1.076754382392   119.83624112   106.14981322
 H     35  34  33     1.044892338952   110.44037625   252.54266042
 H     35  34  33     1.104581368664   117.70052161   132.93603629
 C     28  19  18     3.364000594530   152.69808172   296.68206824
 C     46  28  19     1.596433525080    69.03748350    34.63231143
 C     47  46  28     1.563233827679   104.16474354   277.67034128
 C     48  47  46     1.573181489848   107.05079639   338.81218381
 C     49  48  47     1.517959156236   107.17091047    27.30414001
 H     46  28  19     1.047377677822    43.24114856   173.84341460
 H     46  28  19     1.118123427892   147.01822497   126.24989886
 H     47  46  28     1.124722187920   108.43828107   149.54829166
 H     47  46  28     1.134063490286   101.31122908    38.95564532
 H     48  47  46     1.109819805194   116.03184116   214.38885287
 H     48  47  46     1.073592101312   111.44166910    97.79840316
 H     49  48  47     1.051142235856   109.10367438   262.71971445
 H     49  48  47     1.120178557195   100.60108509   141.22746031
 H     50  49  48     1.103902169578   110.53158146   220.48079261
 H     50  49  48     1.082635672791   106.73103893    91.85513914
 C     29  20  19     4.392652956927   143.07918600   258.85408764
 C     61  29  20     1.596088969951    35.93140933   161.80742755
 C     62  61  29     1.512811951301   105.98644507   182.48060249
 C     63  62  61     1.556052698336   108.40147224    13.86897418
 C     64  63  62     1.518979920868   108.10207116   345.01026452
 H     61  29  20     1.075964683435    86.11899574    26.67354556
 H     61  29  20     1.060801583709    90.99233161   283.55816848
 H     62  61  29     1.151260179108   116.99251995    52.00095445
 H     62  61  29     1.101135777277   109.35587836   298.70999855
 H     63  62  61     1.097314904665   107.96088900   262.47465837
 H     63  62  61     1.096813566656   119.04219959   140.90890214
 H     64  63  62     1.070934171646   113.14477509   220.37467266
 H     64  63  62     1.106119342567   114.15434001   111.07864070
 H     65  64  63     1.112519662748   104.22645091   258.80695522
 H     65  64  63     1.141665450121   112.55233122   145.82102419
 C     55  48  47     3.377706322344   154.68981371   169.71276632
 C     76  55  48     1.491978552125   105.10702504   139.57660351
 C     77  76  55     1.606424601405   106.02402185   281.24869097
 C     78  77  76     1.528561415187   108.06142006   343.63945980
 C     79  78  77     1.532514273996   106.22423795    15.82651150
 H     76  55  48     1.096631205100    36.08881044   253.89797606
 H     76  55  48     1.128583182579   144.17191069   283.51172756
 H     77  76  55     1.120446339634   107.94313666   162.40588201
 H     77  76  55     1.089128091640   108.23970379    45.09129429
 H     78  77  76     1.098817546274   100.57672148   225.76565075
 H     78  77  76     1.088714838697   103.24470450   106.91146066
 H     79  78  77     1.093892133622   113.05829949   255.99484301
 H     79  78  77     1.067754653467   111.88622809   127.38936491
 H     80  79  78     1.091329464461   111.37246580   229.93093082
 H     80  79  78     1.110405331399   112.17541167   106.95491091

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.950091892347     0.00000000     0.00000000
 C      2   1   0     3.040815391498   109.35395152     0.00000000
 C      3   2   1     2.872570203639   106.05558880   358.62774507
 C      1   2   3     2.926392086461   105.56507604   352.54670694
 H      1   2   3     2.058847733630   112.81096875   232.24032578
 H      1   2   3     2.013955180579   106.50251320   115.34820753
 H      2   1   3     1.987449330927   108.43130613   243.06721898
 H      2   1   3     2.042828038976   112.82315055   117.42398013
 H      3   2   1     2.045623084633   110.65393157   239.27481238
 H      3   2   1     2.101423043414   114.81182585   118.89442262
 H      4   3   2     2.111256298932   115.62206181   248.36667121
 H      4   3   2     2.063265959848   112.14780075   130.05392909
 H      5   1   2     2.098957531560   106.69751508   140.44697810
 H      5   1   2     2.071815619980   115.57777105   253.01996067
 C      6   1   2     7.593878047810   165.19525310   205.97242982
 C     16   6   1     2.967892954050    67.58255371   273.49393015
 C     17  16   6     3.023207469860   108.64552583    45.36174607
 C     18  17  16     2.951604620447   107.47600060    18.77003709
 C     19  18  17     2.920284231901   104.42779511   341.65238255
 H     16   6   1     2.060494846757   168.40304295     7.00320863
 H     16   6   1     2.051636944473    83.90805721   155.35384923
 H     17  16   6     2.044488058186   122.76187364   289.44989253
 H     17  16   6     2.066724626193   110.56299213   169.13045482
 H     18  17  16     1.991846645910   108.89242352   268.80572091
 H     18  17  16     2.016347525727   113.15026950   135.90152369
 H     19  18  17     2.050766463317   103.90720667   229.63482383
 H     19  18  17     2.026681722269   109.69000581   104.82255064
 H     20  19  18     2.125752919648   105.50489173   253.56987037
 H     20  19  18     2.060148195535   106.78452800   135.18948364
 C     22  16   6     6.950211311270   154.29627004     6.47580809
 C     31  22  16     2.783804564862    56.71525399   124.80342251
 C     32  31  22     2.860985454072   109.56601906   297.92497327
 C     33  32  31     2.916552159561   108.03469216     4.65481403
 C     34  33  32     2.918143462559   106.02685153   349.61579143
 H     31  22  16     1.980068713742    73.53126664   252.21969362
 H     31  22  16     2.055028297831   164.13695959   163.62539586
 H     32  31  22     2.070350007349   115.73169852   167.38767826
 H     32  31  22     2.013157100428   108.96413075    54.07088641
 H     33  32  31     2.072935683400    99.66435749   249.61079356
 H     33  32  31     2.104394814289   116.46704438   127.36367335
 H     34  33  32     2.071901800202   107.91792432   233.88895121
 H     34  33  32     2.034770896220   119.83624112   106.14981322
 H     35  34  33     1.974560360051   110.44037625   252.54266042
 H     35  34  33     2.087356279407   117.70052161   132.93603629
 C     28  19  18     6.357039838010   152.69808172   296.68206824
 C     46  28  19     3.016822153412    69.03748350    34.63231143
 C     47  46  28     2.954083817595   104.16474354   277.67034128
 C     48  47  46     2.972882174767   107.05079639   338.81218381
 C     49  48  47     2.868527087764   107.17091047    27.30414001
 H     46  28  19     1.979256969866    43.24114856   173.84341460
 H     46  28  19     2.112947062636   147.01822497   126.24989886
 H     47  46  28     2.125416911914   108.43828107   149.54829166
 H     47  46  28     2.143069415120   101.31122908    38.95564532
 H     48  47  46     2.097255489818   116.03184116   214.38885287
 H     48  47  46     2.028795051021   111.44166910    97.79840316
 H     49  48  47     1.986370953565   109.10367438   262.71971445
 H     49  48  47     2.116830694190   100.60108509   141.22746031
 H     50  49  48     2.086072779145   110.53158146   220.48079261
 H     50  49  48     2.045884924389   106.73103893    91.85513914
 C     29  20  19     8.300911089952   143.07918600   258.85408764
 C     61  29  20     3.016171038580    35.93140933   161.80742755
 C     62  61  29     2.858800280082   105.98644507   182.48060249
 C     63  62  61     2.940513449805   108.40147224    13.86897418
 C     64  63  62     2.870456053366   108.10207116   345.01026452
 H     61  29  20     2.033278581464    86.11899574    26.67354556
 H     61  29  20     2.004624475640    90.99233161   283.55816848
 H     62  61  29     2.175566447403   116.99251995    52.00095445
 H     62  61  29     2.080845055317   109.35587836   298.70999855
 H     63  62  61     2.073624652487   107.96088900   262.47465837
 H     63  62  61     2.072677260949   119.04219959   140.90890214
 H     64  63  62     2.023772291870   113.14477509   220.37467266
 H     64  63  62     2.090262628884   114.15434001   111.07864070
 H     65  64  63     2.102357481195   104.22645091   258.80695522
 H     65  64  63     2.157435037289   112.55233122   145.82102419
 C     55  48  47     6.382939910044   154.68981371   169.71276632
 C     76  55  48     2.819430861200   105.10702504   139.57660351
 C     77  76  55     3.035702551450   106.02402185   281.24869097
 C     78  77  76     2.888562453583   108.06142006   343.63945980
 C     79  78  77     2.896032274177   106.22423795    15.82651150
 H     76  55  48     2.072332647552    36.08881044   253.89797606
 H     76  55  48     2.132713134423   144.17191069   283.51172756
 H     77  76  55     2.117336729663   107.94313666   162.40588201
 H     77  76  55     2.058153817960   108.23970379    45.09129429
 H     78  77  76     2.076464233606   100.57672148   225.76565075
 H     78  77  76     2.057372883074   103.24470450   106.91146066
 H     79  78  77     2.067156552596   113.05829949   255.99484301
 H     79  78  77     2.017763873272   111.88622809   127.38936491
 H     80  79  78     2.062313809710   111.37246580   229.93093082
 H     80  79  78     2.098361973991   112.17541167   106.95491091

---------------------
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             ...     86793
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    157934
          la=0 lb=0:  30282 shell pairs
          la=1 lb=0:  27340 shell pairs
          la=1 lb=1:   6236 shell pairs
          la=2 lb=0:  10092 shell pairs
          la=2 lb=1:   4505 shell pairs
          la=2 lb=2:    845 shell pairs
          la=3 lb=0:   4588 shell pairs
          la=3 lb=1:   2042 shell pairs
          la=3 lb=2:    698 shell pairs
          la=3 lb=3:    165 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3035.305911535113 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.0 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            ....   3035.3059115351 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                        ... 5.182e-05
Time for diagonalization                   ...    0.305 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.231 sec
Total time needed                          ...    0.548 sec

Time for model grid setup =    0.884 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                  ...    46658
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94856
Total number of batches                      ...     1524
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
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                  ...   204331
Total number of batches                      ...     3237
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2270
UseSFitting                                  ... on

Time for X-Grid setup             =    4.427 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4560149289   0.000000000000 0.03703624  0.00043100  0.2193111 0.7000
  1  -1170.0731976865  -0.617182757645 0.02921073  0.00034624  0.1632294 0.7000
                               ***Turning on DIIS***
  2  -1170.4392697132  -0.366072026731 0.02128261  0.00023243  0.1209879 0.7000
  3  -1174.7645966106  -4.325326897367 0.05325602  0.00051192  0.0890903 0.0000
  4  -1170.9875586658   3.777037944804 0.00499916  0.00009153  0.0081864 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  -1171.21467739  -0.2271187216  0.001141  0.001141  0.002051  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19129012   0.0233872719  0.000359  0.000483  0.002691  0.000039
  7  -1171.19141932  -0.0001292026  0.000168  0.000379  0.000919  0.000015
  8  -1171.19143930  -0.0000199782  0.000049  0.000045  0.000318  0.000004
  9  -1171.19144060  -0.0000013005  0.000011  0.000010  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.444583228 Eh
New exchange energy                            =   -177.444532829 Eh
Exchange energy change after final integration =      0.000050399 Eh
Total energy after final integration           =  -1171.191390201 Eh
Final COS-X integration done in                =    45.123 sec

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

Total Energy       :        -1171.19139020 Eh          -31869.73795 eV

Components:
Nuclear Repulsion  :         3035.30591154 Eh           82594.87290 eV
Electronic Energy  :        -4206.49730174 Eh         -114464.61085 eV
One Electron Energy:        -7623.41635773 Eh         -207443.70533 eV
Two Electron Energy:         3416.91905600 Eh           92979.09448 eV
Max COSX asymmetry :            0.00000530 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.38407415 Eh          -63712.29973 eV
Kinetic Energy     :         1170.19268395 Eh           31842.56177 eV
Virial Ratio       :            2.00085345


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

  Last Energy change         ...   -3.2887e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6766e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3893e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7844e-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     -11.223769      -305.4143 
   1   2.0000     -11.223317      -305.4020 
   2   2.0000     -11.221901      -305.3635 
   3   2.0000     -11.218974      -305.2838 
   4   2.0000     -11.218313      -305.2658 
   5   2.0000     -11.216118      -305.2061 
   6   2.0000     -11.215115      -305.1788 
   7   2.0000     -11.214895      -305.1728 
   8   2.0000     -11.214462      -305.1610 
   9   2.0000     -11.213843      -305.1442 
  10   2.0000     -11.213536      -305.1358 
  11   2.0000     -11.213137      -305.1250 
  12   2.0000     -11.212896      -305.1184 
  13   2.0000     -11.212508      -305.1079 
  14   2.0000     -11.211119      -305.0701 
  15   2.0000     -11.211118      -305.0700 
  16   2.0000     -11.210803      -305.0615 
  17   2.0000     -11.209121      -305.0157 
  18   2.0000     -11.209054      -305.0139 
  19   2.0000     -11.208857      -305.0085 
  20   2.0000     -11.208163      -304.9896 
  21   2.0000     -11.207897      -304.9824 
  22   2.0000     -11.207646      -304.9756 
  23   2.0000     -11.207529      -304.9724 
  24   2.0000     -11.206971      -304.9572 
  25   2.0000     -11.205337      -304.9127 
  26   2.0000     -11.202817      -304.8441 
  27   2.0000     -11.202379      -304.8322 
  28   2.0000     -11.195571      -304.6470 
  29   2.0000     -11.194485      -304.6174 
  30   2.0000      -1.115616       -30.3574 
  31   2.0000      -1.104301       -30.0496 
  32   2.0000      -1.103154       -30.0183 
  33   2.0000      -1.099523       -29.9196 
  34   2.0000      -1.094682       -29.7878 
  35   2.0000      -1.092943       -29.7405 
  36   2.0000      -0.972497       -26.4630 
  37   2.0000      -0.968568       -26.3561 
  38   2.0000      -0.967049       -26.3148 
  39   2.0000      -0.962971       -26.2038 
  40   2.0000      -0.961914       -26.1750 
  41   2.0000      -0.958945       -26.0942 
  42   2.0000      -0.957259       -26.0484 
  43   2.0000      -0.956192       -26.0193 
  44   2.0000      -0.951129       -25.8815 
  45   2.0000      -0.949258       -25.8306 
  46   2.0000      -0.946640       -25.7594 
  47   2.0000      -0.945135       -25.7184 
  48   2.0000      -0.783316       -21.3151 
  49   2.0000      -0.782385       -21.2898 
  50   2.0000      -0.776882       -21.1400 
  51   2.0000      -0.773552       -21.0494 
  52   2.0000      -0.772825       -21.0296 
  53   2.0000      -0.770528       -20.9671 
  54   2.0000      -0.767611       -20.8878 
  55   2.0000      -0.766997       -20.8710 
  56   2.0000      -0.766322       -20.8527 
  57   2.0000      -0.763195       -20.7676 
  58   2.0000      -0.758727       -20.6460 
  59   2.0000      -0.750545       -20.4234 
  60   2.0000      -0.676616       -18.4117 
  61   2.0000      -0.661329       -17.9957 
  62   2.0000      -0.661191       -17.9919 
  63   2.0000      -0.653640       -17.7865 
  64   2.0000      -0.649873       -17.6839 
  65   2.0000      -0.643109       -17.4999 
  66   2.0000      -0.641330       -17.4515 
  67   2.0000      -0.639953       -17.4140 
  68   2.0000      -0.630290       -17.1511 
  69   2.0000      -0.624404       -16.9909 
  70   2.0000      -0.621651       -16.9160 
  71   2.0000      -0.620558       -16.8862 
  72   2.0000      -0.592237       -16.1156 
  73   2.0000      -0.584603       -15.9078 
  74   2.0000      -0.582406       -15.8481 
  75   2.0000      -0.581435       -15.8216 
  76   2.0000      -0.575909       -15.6713 
  77   2.0000      -0.573889       -15.6163 
  78   2.0000      -0.571968       -15.5640 
  79   2.0000      -0.568911       -15.4808 
  80   2.0000      -0.564347       -15.3567 
  81   2.0000      -0.563210       -15.3257 
  82   2.0000      -0.560805       -15.2603 
  83   2.0000      -0.554421       -15.0865 
  84   2.0000      -0.493615       -13.4320 
  85   2.0000      -0.489750       -13.3268 
  86   2.0000      -0.485710       -13.2168 
  87   2.0000      -0.485073       -13.1995 
  88   2.0000      -0.483857       -13.1664 
  89   2.0000      -0.483367       -13.1531 
  90   2.0000      -0.480248       -13.0682 
  91   2.0000      -0.477289       -12.9877 
  92   2.0000      -0.476496       -12.9661 
  93   2.0000      -0.475896       -12.9498 
  94   2.0000      -0.471903       -12.8411 
  95   2.0000      -0.469941       -12.7877 
  96   2.0000      -0.469536       -12.7767 
  97   2.0000      -0.469007       -12.7623 
  98   2.0000      -0.466522       -12.6947 
  99   2.0000      -0.466129       -12.6840 
 100   2.0000      -0.464303       -12.6343 
 101   2.0000      -0.463747       -12.6192 
 102   2.0000      -0.462793       -12.5932 
 103   2.0000      -0.462188       -12.5768 
 104   2.0000      -0.454655       -12.3718 
 105   2.0000      -0.452742       -12.3197 
 106   2.0000      -0.450708       -12.2644 
 107   2.0000      -0.450223       -12.2512 
 108   2.0000      -0.445944       -12.1348 
 109   2.0000      -0.445356       -12.1187 
 110   2.0000      -0.441966       -12.0265 
 111   2.0000      -0.439481       -11.9589 
 112   2.0000      -0.438141       -11.9224 
 113   2.0000      -0.436515       -11.8782 
 114   2.0000      -0.434044       -11.8109 
 115   2.0000      -0.433185       -11.7876 
 116   2.0000      -0.427347       -11.6287 
 117   2.0000      -0.426991       -11.6190 
 118   2.0000      -0.424254       -11.5445 
 119   2.0000      -0.419712       -11.4209 
 120   0.0000       0.108853         2.9620 
 121   0.0000       0.118265         3.2182 
 122   0.0000       0.128440         3.4950 
 123   0.0000       0.129688         3.5290 
 124   0.0000       0.133925         3.6443 
 125   0.0000       0.148050         4.0286 
 126   0.0000       0.152493         4.1495 
 127   0.0000       0.154538         4.2052 
 128   0.0000       0.157511         4.2861 
 129   0.0000       0.158261         4.3065 
 130   0.0000       0.159288         4.3344 
 131   0.0000       0.161132         4.3846 
 132   0.0000       0.168221         4.5775 
 133   0.0000       0.173394         4.7183 
 134   0.0000       0.174253         4.7417 
 135   0.0000       0.179483         4.8840 
 136   0.0000       0.180643         4.9155 
 137   0.0000       0.185694         5.0530 
 138   0.0000       0.186623         5.0783 
 139   0.0000       0.187299         5.0967 
 140   0.0000       0.190806         5.1921 
 141   0.0000       0.192890         5.2488 
 142   0.0000       0.193653         5.2696 
 143   0.0000       0.194885         5.3031 
 144   0.0000       0.200787         5.4637 
 145   0.0000       0.204622         5.5680 
 146   0.0000       0.206405         5.6166 
 147   0.0000       0.208188         5.6651 
 148   0.0000       0.213759         5.8167 
 149   0.0000       0.215554         5.8655 
 150   0.0000       0.218253         5.9390 
 151   0.0000       0.223119         6.0714 
 152   0.0000       0.226017         6.1502 
 153   0.0000       0.231451         6.2981 
 154   0.0000       0.237582         6.4649 
 155   0.0000       0.239725         6.5233 
 156   0.0000       0.240007         6.5309 
 157   0.0000       0.242001         6.5852 
 158   0.0000       0.243218         6.6183 
 159   0.0000       0.244587         6.6555 
 160   0.0000       0.249157         6.7799 
 161   0.0000       0.253680         6.9030 
 162   0.0000       0.257465         7.0060 
 163   0.0000       0.260184         7.0800 
 164   0.0000       0.262553         7.1444 
 165   0.0000       0.265867         7.2346 
 166   0.0000       0.270490         7.3604 
 167   0.0000       0.270818         7.3693 
 168   0.0000       0.273992         7.4557 
 169   0.0000       0.276305         7.5186 
 170   0.0000       0.280759         7.6398 
 171   0.0000       0.281997         7.6735 
 172   0.0000       0.284264         7.7352 
 173   0.0000       0.284870         7.7517 
 174   0.0000       0.285433         7.7670 
 175   0.0000       0.286288         7.7903 
 176   0.0000       0.288818         7.8591 
 177   0.0000       0.290599         7.9076 
 178   0.0000       0.294269         8.0075 
 179   0.0000       0.295629         8.0445 
 180   0.0000       0.299066         8.1380 
 181   0.0000       0.300827         8.1859 
 182   0.0000       0.304325         8.2811 
 183   0.0000       0.305251         8.3063 
 184   0.0000       0.306326         8.3356 
 185   0.0000       0.312224         8.4961 
 186   0.0000       0.315222         8.5776 
 187   0.0000       0.315993         8.5986 
 188   0.0000       0.319167         8.6850 
 189   0.0000       0.323620         8.8061 
 190   0.0000       0.328308         8.9337 
 191   0.0000       0.330458         8.9922 
 192   0.0000       0.333014         9.0618 
 193   0.0000       0.335476         9.1288 
 194   0.0000       0.340809         9.2739 
 195   0.0000       0.342988         9.3332 
 196   0.0000       0.345796         9.4096 
 197   0.0000       0.346890         9.4394 
 198   0.0000       0.351730         9.5711 
 199   0.0000       0.353215         9.6115 
 200   0.0000       0.356260         9.6943 
 201   0.0000       0.362828         9.8730 
 202   0.0000       0.363586         9.8937 
 203   0.0000       0.367160         9.9909 
 204   0.0000       0.368311        10.0222 
 205   0.0000       0.373996        10.1770 
 206   0.0000       0.374435        10.1889 
 207   0.0000       0.376747        10.2518 
 208   0.0000       0.380955        10.3663 
 209   0.0000       0.384757        10.4698 
 210   0.0000       0.385813        10.4985 
 211   0.0000       0.392118        10.6701 
 212   0.0000       0.394119        10.7245 
 213   0.0000       0.397933        10.8283 
 214   0.0000       0.404367        11.0034 
 215   0.0000       0.405613        11.0373 
 216   0.0000       0.407944        11.1007 
 217   0.0000       0.412242        11.2177 
 218   0.0000       0.414226        11.2717 
 219   0.0000       0.415755        11.3133 
 220   0.0000       0.420983        11.4555 
 221   0.0000       0.422713        11.5026 
 222   0.0000       0.425355        11.5745 
 223   0.0000       0.430645        11.7185 
 224   0.0000       0.432590        11.7714 
 225   0.0000       0.439718        11.9653 
 226   0.0000       0.442682        12.0460 
 227   0.0000       0.443192        12.0599 
 228   0.0000       0.446253        12.1432 
 229   0.0000       0.451855        12.2956 
 230   0.0000       0.456163        12.4128 
 231   0.0000       0.459174        12.4948 
 232   0.0000       0.461240        12.5510 
 233   0.0000       0.466182        12.6855 
 234   0.0000       0.468775        12.7560 
 235   0.0000       0.470526        12.8037 
 236   0.0000       0.484120        13.1736 
 237   0.0000       0.484984        13.1971 
 238   0.0000       0.486589        13.2407 
 239   0.0000       0.487201        13.2574 
 240   0.0000       0.494194        13.4477 
 241   0.0000       0.496247        13.5036 
 242   0.0000       0.498406        13.5623 
 243   0.0000       0.501676        13.6513 
 244   0.0000       0.505753        13.7622 
 245   0.0000       0.508107        13.8263 
 246   0.0000       0.512160        13.9366 
 247   0.0000       0.514023        13.9873 
 248   0.0000       0.514681        14.0052 
 249   0.0000       0.520603        14.1663 
 250   0.0000       0.522592        14.2205 
 251   0.0000       0.527663        14.3584 
 252   0.0000       0.529047        14.3961 
 253   0.0000       0.531332        14.4583 
 254   0.0000       0.538367        14.6497 
 255   0.0000       0.543199        14.7812 
 256   0.0000       0.545323        14.8390 
 257   0.0000       0.547133        14.8882 
 258   0.0000       0.549259        14.9461 
 259   0.0000       0.553504        15.0616 
 260   0.0000       0.556524        15.1438 
 261   0.0000       0.559222        15.2172 
 262   0.0000       0.563975        15.3465 
 263   0.0000       0.564774        15.3683 
 264   0.0000       0.567794        15.4505 
 265   0.0000       0.570147        15.5145 
 266   0.0000       0.572146        15.5689 
 267   0.0000       0.573975        15.6187 
 268   0.0000       0.575676        15.6649 
 269   0.0000       0.575983        15.6733 
 270   0.0000       0.580346        15.7920 
 271   0.0000       0.581610        15.8264 
 272   0.0000       0.584546        15.9063 
 273   0.0000       0.586023        15.9465 
 274   0.0000       0.587075        15.9751 
 275   0.0000       0.588538        16.0149 
 276   0.0000       0.592060        16.1108 
 277   0.0000       0.593754        16.1569 
 278   0.0000       0.597213        16.2510 
 279   0.0000       0.599929        16.3249 
 280   0.0000       0.601645        16.3716 
 281   0.0000       0.602549        16.3962 
 282   0.0000       0.604203        16.4412 
 283   0.0000       0.605780        16.4841 
 284   0.0000       0.608291        16.5524 
 285   0.0000       0.609917        16.5967 
 286   0.0000       0.611931        16.6515 
 287   0.0000       0.612312        16.6619 
 288   0.0000       0.616341        16.7715 
 289   0.0000       0.618039        16.8177 
 290   0.0000       0.618484        16.8298 
 291   0.0000       0.620797        16.8927 
 292   0.0000       0.621779        16.9195 
 293   0.0000       0.624147        16.9839 
 294   0.0000       0.626757        17.0549 
 295   0.0000       0.629825        17.1384 
 296   0.0000       0.633614        17.2415 
 297   0.0000       0.635719        17.2988 
 298   0.0000       0.636545        17.3213 
 299   0.0000       0.637681        17.3522 
 300   0.0000       0.642533        17.4842 
 301   0.0000       0.645361        17.5612 
 302   0.0000       0.648041        17.6341 
 303   0.0000       0.648495        17.6464 
 304   0.0000       0.652085        17.7441 
 305   0.0000       0.653106        17.7719 
 306   0.0000       0.656120        17.8539 
 307   0.0000       0.661231        17.9930 
 308   0.0000       0.663204        18.0467 
 309   0.0000       0.664677        18.0868 
 310   0.0000       0.666281        18.1304 
 311   0.0000       0.670905        18.2563 
 312   0.0000       0.673207        18.3189 
 313   0.0000       0.674021        18.3410 
 314   0.0000       0.677823        18.4445 
 315   0.0000       0.679900        18.5010 
 316   0.0000       0.682556        18.5733 
 317   0.0000       0.684874        18.6364 
 318   0.0000       0.687581        18.7100 
 319   0.0000       0.691047        18.8043 
 320   0.0000       0.692382        18.8407 
 321   0.0000       0.694108        18.8876 
 322   0.0000       0.697124        18.9697 
 323   0.0000       0.699479        19.0338 
 324   0.0000       0.701790        19.0967 
 325   0.0000       0.704510        19.1707 
 326   0.0000       0.707759        19.2591 
 327   0.0000       0.709917        19.3178 
 328   0.0000       0.712882        19.3985 
 329   0.0000       0.714030        19.4297 
 330   0.0000       0.719147        19.5690 
 331   0.0000       0.720998        19.6194 
 332   0.0000       0.724896        19.7254 
 333   0.0000       0.729143        19.8410 
 334   0.0000       0.730488        19.8776 
 335   0.0000       0.732376        19.9290 
 336   0.0000       0.733877        19.9698 
 337   0.0000       0.738572        20.0976 
 338   0.0000       0.742725        20.2106 
 339   0.0000       0.745146        20.2765 
 340   0.0000       0.747327        20.3358 
 341   0.0000       0.749146        20.3853 
 342   0.0000       0.751507        20.4495 
 343   0.0000       0.757261        20.6061 
 344   0.0000       0.761050        20.7092 
 345   0.0000       0.762628        20.7522 
 346   0.0000       0.768260        20.9054 
 347   0.0000       0.773068        21.0362 
 348   0.0000       0.775945        21.1145 
 349   0.0000       0.783061        21.3082 
 350   0.0000       0.790052        21.4984 
 351   0.0000       0.793618        21.5954 
 352   0.0000       0.795826        21.6555 
 353   0.0000       0.798821        21.7370 
 354   0.0000       0.801183        21.8013 
 355   0.0000       0.807068        21.9614 
 356   0.0000       0.812927        22.1209 
 357   0.0000       0.816981        22.2312 
 358   0.0000       0.822724        22.3875 
 359   0.0000       0.826084        22.4789 
 360   0.0000       0.830387        22.5960 
 361   0.0000       0.834634        22.7115 
 362   0.0000       0.836883        22.7728 
 363   0.0000       0.839514        22.8443 
 364   0.0000       0.841548        22.8997 
 365   0.0000       0.846468        23.0336 
 366   0.0000       0.853534        23.2258 
 367   0.0000       0.866514        23.5790 
 368   0.0000       0.867919        23.6173 
 369   0.0000       0.870837        23.6967 
 370   0.0000       0.873466        23.7682 
 371   0.0000       0.876744        23.8574 
 372   0.0000       0.879777        23.9400 
 373   0.0000       0.882463        24.0130 
 374   0.0000       0.885888        24.1062 
 375   0.0000       0.887602        24.1529 
 376   0.0000       0.900318        24.4989 
 377   0.0000       0.903592        24.5880 
 378   0.0000       0.912652        24.8345 
 379   0.0000       0.923209        25.1218 
 380   0.0000       0.926686        25.2164 
 381   0.0000       0.929296        25.2874 
 382   0.0000       0.934434        25.4273 
 383   0.0000       0.941127        25.6094 
 384   0.0000       0.948138        25.8002 
 385   0.0000       0.950194        25.8561 
 386   0.0000       0.953665        25.9505 
 387   0.0000       0.958807        26.0905 
 388   0.0000       0.962981        26.2041 
 389   0.0000       0.972596        26.4657 
 390   0.0000       0.976973        26.5848 
 391   0.0000       0.984262        26.7831 
 392   0.0000       0.998283        27.1647 
 393   0.0000       1.002846        27.2888 
 394   0.0000       1.031675        28.0733 
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 1054   0.0000       3.995723       108.7292 
 1055   0.0000       4.001649       108.8904 
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 1057   0.0000       4.015801       109.2755 
 1058   0.0000       4.016452       109.2932 
 1059   0.0000       4.022841       109.4671 
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 1064   0.0000       4.055393       110.3529 
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 1066   0.0000       4.065443       110.6263 
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 1077   0.0000       4.154710       113.0554 
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 1079   0.0000       4.163434       113.2928 
 1080   0.0000       4.167714       113.4093 
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 1083   0.0000       4.178675       113.7075 
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 1088   0.0000       4.199995       114.2877 
 1089   0.0000       4.202382       114.3526 
 1090   0.0000       4.213263       114.6487 
 1091   0.0000       4.215269       114.7033 
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 1124   0.0000       4.356510       118.5467 
 1125   0.0000       4.361757       118.6894 
 1126   0.0000       4.367301       118.8403 
 1127   0.0000       4.382122       119.2436 
 1128   0.0000       4.388110       119.4066 
 1129   0.0000       4.393410       119.5508 
 1130   0.0000       4.396502       119.6349 
 1131   0.0000       4.406704       119.9125 
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 1134   0.0000       4.423284       120.3637 
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 1137   0.0000       4.448513       121.0502 
 1138   0.0000       4.449358       121.0732 
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 1146   0.0000       4.510233       122.7297 
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 1148   0.0000       4.515880       122.8833 
 1149   0.0000       4.523693       123.0959 
 1150   0.0000       4.529946       123.2661 
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 1158   0.0000       4.566978       124.2738 
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 1160   0.0000       4.577941       124.5721 
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 1179   0.0000       4.726032       128.6019 
 1180   0.0000       4.734481       128.8318 
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 1185   0.0000       4.769004       129.7712 
 1186   0.0000       4.771820       129.8478 
 1187   0.0000       4.778932       130.0413 
 1188   0.0000       4.785169       130.2111 
 1189   0.0000       4.791765       130.3906 
 1190   0.0000       4.794602       130.4678 
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 1195   0.0000       4.839495       131.6894 
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 1197   0.0000       4.850896       131.9996 
 1198   0.0000       4.858851       132.2161 
 1199   0.0000       4.868257       132.4720 
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 1203   0.0000       4.896170       133.2315 
 1204   0.0000       4.914485       133.7299 
 1205   0.0000       4.916789       133.7926 
 1206   0.0000       4.944389       134.5437 
 1207   0.0000       4.972680       135.3135 
 1208   0.0000       4.983272       135.6017 
 1209   0.0000       4.996434       135.9599 
 1210   0.0000       5.058803       137.6570 
 1211   0.0000       5.067498       137.8936 
 1212   0.0000       5.071547       138.0038 
 1213   0.0000       5.072828       138.0387 
 1214   0.0000       5.075116       138.1009 
 1215   0.0000       5.095749       138.6624 
 1216   0.0000       5.113206       139.1374 
 1217   0.0000       5.127160       139.5171 
 1218   0.0000       5.132936       139.6743 
 1219   0.0000       5.143077       139.9502 
 1220   0.0000       5.148207       140.0898 
 1221   0.0000       5.152147       140.1971 
 1222   0.0000       5.166228       140.5802 
 1223   0.0000       5.169022       140.6562 
 1224   0.0000       5.174479       140.8047 
 1225   0.0000       5.177478       140.8863 
 1226   0.0000       5.193919       141.3337 
 1227   0.0000       5.197069       141.4194 
 1228   0.0000       5.203131       141.5844 
 1229   0.0000       5.215126       141.9108 
 1230   0.0000       5.217049       141.9631 
 1231   0.0000       5.224239       142.1588 
 1232   0.0000       5.231311       142.3512 
 1233   0.0000       5.255361       143.0056 
 1234   0.0000       5.267509       143.3362 
 1235   0.0000       5.274826       143.5353 
 1236   0.0000       5.280612       143.6927 
 1237   0.0000       5.286987       143.8662 
 1238   0.0000       5.293179       144.0347 
 1239   0.0000       5.298952       144.1918 
 1240   0.0000       5.320404       144.7756 
 1241   0.0000       5.327491       144.9684 
 1242   0.0000       5.336411       145.2111 
 1243   0.0000       5.338455       145.2667 
 1244   0.0000       5.347134       145.5029 
 1245   0.0000       5.348040       145.5276 
 1246   0.0000       5.357872       145.7951 
 1247   0.0000       5.365008       145.9893 
 1248   0.0000       5.374371       146.2441 
 1249   0.0000       5.391016       146.6970 
 1250   0.0000       5.401747       146.9890 
 1251   0.0000       5.405685       147.0962 
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 1253   0.0000       5.419091       147.4610 
 1254   0.0000       5.423724       147.5870 
 1255   0.0000       5.432276       147.8198 
 1256   0.0000       5.437012       147.9486 
 1257   0.0000       5.452900       148.3810 
 1258   0.0000       5.465524       148.7245 
 1259   0.0000       5.493361       149.4819 
 1260   0.0000      23.256632       632.8451 
 1261   0.0000      23.267267       633.1345 
 1262   0.0000      23.296021       633.9170 
 1263   0.0000      23.338020       635.0598 
 1264   0.0000      23.379001       636.1749 
 1265   0.0000      23.467430       638.5812 
 1266   0.0000      23.514532       639.8630 
 1267   0.0000      23.528243       640.2360 
 1268   0.0000      23.549394       640.8116 
 1269   0.0000      23.557388       641.0291 
 1270   0.0000      23.604329       642.3064 
 1271   0.0000      23.608142       642.4102 
 1272   0.0000      23.615139       642.6006 
 1273   0.0000      23.617546       642.6661 
 1274   0.0000      23.625192       642.8742 
 1275   0.0000      23.637452       643.2078 
 1276   0.0000      23.641088       643.3067 
 1277   0.0000      23.647072       643.4696 
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 1279   0.0000      23.657014       643.7401 
 1280   0.0000      23.663617       643.9198 
 1281   0.0000      23.670184       644.0985 
 1282   0.0000      23.686314       644.5374 
 1283   0.0000      23.695925       644.7989 
 1284   0.0000      23.710461       645.1944 
 1285   0.0000      23.718369       645.4096 
 1286   0.0000      23.740272       646.0056 
 1287   0.0000      23.758861       646.5115 
 1288   0.0000      23.770463       646.8272 
 1289   0.0000      23.854394       649.1110 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.110797
   1 C :   -0.134531
   2 C :   -0.182295
   3 C :   -0.152693
   4 C :   -0.199677
   5 H :    0.018102
   6 H :    0.086628
   7 H :    0.083183
   8 H :    0.076163
   9 H :    0.083484
  10 H :    0.087138
  11 H :    0.086140
  12 H :    0.082090
  13 H :    0.086693
  14 H :    0.091626
  15 C :   -0.186088
  16 C :   -0.257143
  17 C :   -0.104250
  18 C :   -0.162857
  19 C :   -0.150259
  20 H :    0.089798
  21 H :    0.106060
  22 H :    0.116038
  23 H :    0.106230
  24 H :    0.047182
  25 H :    0.092835
  26 H :    0.081397
  27 H :    0.078124
  28 H :    0.071357
  29 H :    0.089809
  30 C :   -0.130595
  31 C :   -0.177219
  32 C :   -0.151986
  33 C :   -0.087588
  34 C :   -0.223351
  35 H :    0.075489
  36 H :    0.077328
  37 H :    0.092870
  38 H :    0.068276
  39 H :    0.077921
  40 H :    0.101548
  41 H :    0.081559
  42 H :    0.017674
  43 H :    0.086057
  44 H :    0.089140
  45 C :   -0.186642
  46 C :   -0.195087
  47 C :   -0.060815
  48 C :   -0.151146
  49 C :   -0.157061
  50 H :    0.078411
  51 H :    0.093353
  52 H :    0.098229
  53 H :    0.072965
  54 H :    0.076495
  55 H :   -0.032983
  56 H :    0.094847
  57 H :    0.074335
  58 H :    0.090387
  59 H :    0.083651
  60 C :   -0.153193
  61 C :   -0.209242
  62 C :   -0.134776
  63 C :   -0.181439
  64 C :   -0.161213
  65 H :    0.082363
  66 H :    0.088949
  67 H :    0.100909
  68 H :    0.074919
  69 H :    0.070712
  70 H :    0.089535
  71 H :    0.084213
  72 H :    0.074368
  73 H :    0.071311
  74 H :    0.105247
  75 C :   -0.161167
  76 C :   -0.187964
  77 C :   -0.161513
  78 C :   -0.128663
  79 C :   -0.183580
  80 H :    0.089736
  81 H :    0.072607
  82 H :    0.080288
  83 H :    0.082637
  84 H :    0.080307
  85 H :    0.096655
  86 H :    0.093385
  87 H :    0.071024
  88 H :    0.083215
  89 H :    0.074820
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242308
   1 C :   -0.215532
   2 C :   -0.232798
   3 C :   -0.245478
   4 C :   -0.238068
   5 H :    0.112517
   6 H :    0.115072
   7 H :    0.110238
   8 H :    0.120586
   9 H :    0.116932
  10 H :    0.121136
  11 H :    0.121385
  12 H :    0.117979
  13 H :    0.120855
  14 H :    0.118543
  15 C :   -0.237330
  16 C :   -0.242403
  17 C :   -0.225978
  18 C :   -0.244109
  19 C :   -0.238499
  20 H :    0.117275
  21 H :    0.117142
  22 H :    0.121702
  23 H :    0.116629
  24 H :    0.112574
  25 H :    0.113291
  26 H :    0.122368
  27 H :    0.111541
  28 H :    0.126492
  29 H :    0.117784
  30 C :   -0.241302
  31 C :   -0.265961
  32 C :   -0.242354
  33 C :   -0.237718
  34 C :   -0.234395
  35 H :    0.117275
  36 H :    0.122081
  37 H :    0.122128
  38 H :    0.120625
  39 H :    0.131403
  40 H :    0.128693
  41 H :    0.126181
  42 H :    0.119183
  43 H :    0.110124
  44 H :    0.121664
  45 C :   -0.228596
  46 C :   -0.238390
  47 C :   -0.242672
  48 C :   -0.239747
  49 C :   -0.240092
  50 H :    0.106791
  51 H :    0.119022
  52 H :    0.118777
  53 H :    0.123245
  54 H :    0.119440
  55 H :    0.121897
  56 H :    0.112762
  57 H :    0.130962
  58 H :    0.126185
  59 H :    0.125262
  60 C :   -0.223951
  61 C :   -0.242731
  62 C :   -0.248096
  63 C :   -0.250718
  64 C :   -0.248114
  65 H :    0.117231
  66 H :    0.113054
  67 H :    0.123458
  68 H :    0.120508
  69 H :    0.127436
  70 H :    0.120929
  71 H :    0.115432
  72 H :    0.116977
  73 H :    0.130323
  74 H :    0.127628
  75 C :   -0.258517
  76 C :   -0.248947
  77 C :   -0.226713
  78 C :   -0.247974
  79 C :   -0.235718
  80 H :    0.115084
  81 H :    0.129567
  82 H :    0.122663
  83 H :    0.117982
  84 H :    0.125313
  85 H :    0.122251
  86 H :    0.124496
  87 H :    0.122675
  88 H :    0.117575
  89 H :    0.118881

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773807  s :     2.773807
      pz      :     1.018573  p :     3.043357
      px      :     1.005190
      py      :     1.019594
      dz2     :     0.097116  d :     0.385860
      dxz     :     0.053360
      dyz     :     0.079160
      dx2y2   :     0.058347
      dxy     :     0.097877
      f0      :     0.005207  f :     0.039283
      f+1     :     0.005689
      f-1     :     0.006190
      f+2     :     0.005913
      f-2     :     0.004874
      f+3     :     0.006127
      f-3     :     0.005283
  1 C s       :     2.783490  s :     2.783490
      pz      :     1.013342  p :     3.032811
      px      :     0.996903
      py      :     1.022566
      dz2     :     0.076699  d :     0.363070
      dxz     :     0.092157
      dyz     :     0.034064
      dx2y2   :     0.096237
      dxy     :     0.063912
      f0      :     0.003825  f :     0.036161
      f+1     :     0.006165
      f-1     :     0.003741
      f+2     :     0.004572
      f-2     :     0.006828
      f+3     :     0.005094
      f-3     :     0.005936
  2 C s       :     2.787798  s :     2.787798
      pz      :     1.007505  p :     3.030051
      px      :     1.003606
      py      :     1.018939
      dz2     :     0.056848  d :     0.377020
      dxz     :     0.082581
      dyz     :     0.090728
      dx2y2   :     0.068847
      dxy     :     0.078016
      f0      :     0.005275  f :     0.037928
      f+1     :     0.005011
      f-1     :     0.005885
      f+2     :     0.004926
      f-2     :     0.005029
      f+3     :     0.004720
      f-3     :     0.007083
  3 C s       :     2.785521  s :     2.785521
      pz      :     1.013604  p :     3.027467
      px      :     0.997584
      py      :     1.016279
      dz2     :     0.107198  d :     0.393705
      dxz     :     0.059625
      dyz     :     0.036588
      dx2y2   :     0.105757
      dxy     :     0.084536
      f0      :     0.005155  f :     0.038785
      f+1     :     0.003761
      f-1     :     0.003592
      f+2     :     0.007655
      f-2     :     0.005594
      f+3     :     0.006391
      f-3     :     0.006636
  4 C s       :     2.789474  s :     2.789474
      pz      :     1.012326  p :     3.029775
      px      :     0.997867
      py      :     1.019582
      dz2     :     0.077342  d :     0.382010
      dxz     :     0.100846
      dyz     :     0.059707
      dx2y2   :     0.063449
      dxy     :     0.080665
      f0      :     0.005503  f :     0.036809
      f+1     :     0.007364
      f-1     :     0.004200
      f+2     :     0.004471
      f-2     :     0.005619
      f+3     :     0.005716
      f-3     :     0.003937
  5 H s       :     0.826590  s :     0.826590
      pz      :     0.012967  p :     0.060893
      px      :     0.025304
      py      :     0.022623
  6 H s       :     0.821709  s :     0.821709
      pz      :     0.030325  p :     0.063219
      px      :     0.014375
      py      :     0.018519
  7 H s       :     0.823734  s :     0.823734
      pz      :     0.031861  p :     0.066028
      px      :     0.018500
      py      :     0.015667
  8 H s       :     0.816432  s :     0.816432
      pz      :     0.014588  p :     0.062982
      px      :     0.012895
      py      :     0.035500
  9 H s       :     0.822386  s :     0.822386
      pz      :     0.016908  p :     0.060681
      px      :     0.027131
      py      :     0.016643
 10 H s       :     0.823077  s :     0.823077
      pz      :     0.022883  p :     0.055786
      px      :     0.013335
      py      :     0.019569
 11 H s       :     0.823420  s :     0.823420
      pz      :     0.012417  p :     0.055195
      px      :     0.013055
      py      :     0.029723
 12 H s       :     0.823228  s :     0.823228
      pz      :     0.033971  p :     0.058794
      px      :     0.012258
      py      :     0.012564
 13 H s       :     0.822469  s :     0.822469
      pz      :     0.013697  p :     0.056676
      px      :     0.015903
      py      :     0.027076
 14 H s       :     0.822244  s :     0.822244
      pz      :     0.025590  p :     0.059212
      px      :     0.018811
      py      :     0.014811
 15 C s       :     2.788502  s :     2.788502
      pz      :     1.003217  p :     3.051391
      px      :     1.036639
      py      :     1.011535
      dz2     :     0.094994  d :     0.361565
      dxz     :     0.048608
      dyz     :     0.090416
      dx2y2   :     0.053951
      dxy     :     0.073597
      f0      :     0.005138  f :     0.035872
      f+1     :     0.005980
      f-1     :     0.006908
      f+2     :     0.007014
      f-2     :     0.005134
      f+3     :     0.003620
      f-3     :     0.002079
 16 C s       :     2.787997  s :     2.787997
      pz      :     1.004705  p :     3.048403
      px      :     1.035961
      py      :     1.007738
      dz2     :     0.070733  d :     0.370548
      dxz     :     0.092421
      dyz     :     0.083037
      dx2y2   :     0.072347
      dxy     :     0.052008
      f0      :     0.006938  f :     0.035455
      f+1     :     0.004007
      f-1     :     0.006348
      f+2     :     0.004604
      f-2     :     0.004560
      f+3     :     0.004488
      f-3     :     0.004510
 17 C s       :     2.779570  s :     2.779570
      pz      :     1.007264  p :     3.035829
      px      :     1.029756
      py      :     0.998809
      dz2     :     0.090762  d :     0.372653
      dxz     :     0.053032
      dyz     :     0.096543
      dx2y2   :     0.084054
      dxy     :     0.048261
      f0      :     0.006852  f :     0.037927
      f+1     :     0.007798
      f-1     :     0.007413
      f+2     :     0.002539
      f-2     :     0.004834
      f+3     :     0.005357
      f-3     :     0.003133
 18 C s       :     2.776474  s :     2.776474
      pz      :     1.011983  p :     3.037908
      px      :     1.017255
      py      :     1.008671
      dz2     :     0.091892  d :     0.388870
      dxz     :     0.069655
      dyz     :     0.083453
      dx2y2   :     0.054319
      dxy     :     0.089551
      f0      :     0.006516  f :     0.040857
      f+1     :     0.006042
      f-1     :     0.010095
      f+2     :     0.005712
      f-2     :     0.003271
      f+3     :     0.004427
      f-3     :     0.004795
 19 C s       :     2.790762  s :     2.790762
      pz      :     0.997757  p :     3.026074
      px      :     1.021438
      py      :     1.006879
      dz2     :     0.055265  d :     0.383970
      dxz     :     0.089906
      dyz     :     0.093729
      dx2y2   :     0.081433
      dxy     :     0.063637
      f0      :     0.006494  f :     0.037693
      f+1     :     0.001818
      f-1     :     0.008200
      f+2     :     0.005697
      f-2     :     0.003989
      f+3     :     0.006350
      f-3     :     0.005145
 20 H s       :     0.822376  s :     0.822376
      pz      :     0.013242  p :     0.060349
      px      :     0.032983
      py      :     0.014124
 21 H s       :     0.820719  s :     0.820719
      pz      :     0.012459  p :     0.062139
      px      :     0.020537
      py      :     0.029143
 22 H s       :     0.814727  s :     0.814727
      pz      :     0.025880  p :     0.063572
      px      :     0.023094
      py      :     0.014599
 23 H s       :     0.823214  s :     0.823214
      pz      :     0.017203  p :     0.060156
      px      :     0.029882
      py      :     0.013072
 24 H s       :     0.819285  s :     0.819285
      pz      :     0.016171  p :     0.068141
      px      :     0.037907
      py      :     0.014063
 25 H s       :     0.822606  s :     0.822606
      pz      :     0.018338  p :     0.064103
      px      :     0.018158
      py      :     0.027607
 26 H s       :     0.817302  s :     0.817302
      pz      :     0.016311  p :     0.060330
      px      :     0.030796
      py      :     0.013223
 27 H s       :     0.826428  s :     0.826428
      pz      :     0.014684  p :     0.062030
      px      :     0.025228
      py      :     0.022119
 28 H s       :     0.819293  s :     0.819293
      pz      :     0.015839  p :     0.054215
      px      :     0.025753
      py      :     0.012623
 29 H s       :     0.822642  s :     0.822642
      pz      :     0.021183  p :     0.059574
      px      :     0.025598
      py      :     0.012794
 30 C s       :     2.752826  s :     2.752826
      pz      :     1.018941  p :     3.024147
      px      :     1.016360
      py      :     0.988847
      dz2     :     0.112104  d :     0.419383
      dxz     :     0.063396
      dyz     :     0.051256
      dx2y2   :     0.076909
      dxy     :     0.115719
      f0      :     0.004823  f :     0.044945
      f+1     :     0.007747
      f-1     :     0.003634
      f+2     :     0.007503
      f-2     :     0.006756
      f+3     :     0.006640
      f-3     :     0.007843
 31 C s       :     2.748942  s :     2.748942
      pz      :     1.017974  p :     3.025257
      px      :     1.016487
      py      :     0.990796
      dz2     :     0.064097  d :     0.444016
      dxz     :     0.095568
      dyz     :     0.104388
      dx2y2   :     0.106976
      dxy     :     0.072987
      f0      :     0.006870  f :     0.047746
      f+1     :     0.007467
      f-1     :     0.005866
      f+2     :     0.006927
      f-2     :     0.005804
      f+3     :     0.005978
      f-3     :     0.008833
 32 C s       :     2.770704  s :     2.770704
      pz      :     1.020321  p :     3.026790
      px      :     1.002900
      py      :     1.003569
      dz2     :     0.095407  d :     0.402360
      dxz     :     0.033440
      dyz     :     0.081545
      dx2y2   :     0.097213
      dxy     :     0.094754
      f0      :     0.002972  f :     0.042500
      f+1     :     0.004228
      f-1     :     0.007340
      f+2     :     0.005222
      f-2     :     0.009073
      f+3     :     0.005899
      f-3     :     0.007767
 33 C s       :     2.770648  s :     2.770648
      pz      :     1.010764  p :     3.035619
      px      :     1.015960
      py      :     1.008895
      dz2     :     0.052481  d :     0.390559
      dxz     :     0.081310
      dyz     :     0.097241
      dx2y2   :     0.071653
      dxy     :     0.087874
      f0      :     0.003419  f :     0.040892
      f+1     :     0.007796
      f-1     :     0.005115
      f+2     :     0.005034
      f-2     :     0.005979
      f+3     :     0.007657
      f-3     :     0.005891
 34 C s       :     2.770629  s :     2.770629
      pz      :     1.014379  p :     3.030029
      px      :     1.013682
      py      :     1.001967
      dz2     :     0.064861  d :     0.393625
      dxz     :     0.077936
      dyz     :     0.081640
      dx2y2   :     0.095926
      dxy     :     0.073261
      f0      :     0.003916  f :     0.040112
      f+1     :     0.004186
      f-1     :     0.007135
      f+2     :     0.006626
      f-2     :     0.004132
      f+3     :     0.008155
      f-3     :     0.005961
 35 H s       :     0.817647  s :     0.817647
      pz      :     0.033287  p :     0.065078
      px      :     0.016676
      py      :     0.015116
 36 H s       :     0.819650  s :     0.819650
      pz      :     0.013461  p :     0.058268
      px      :     0.021467
      py      :     0.023341
 37 H s       :     0.820930  s :     0.820930
      pz      :     0.018720  p :     0.056942
      px      :     0.012273
      py      :     0.025949
 38 H s       :     0.817167  s :     0.817167
      pz      :     0.021530  p :     0.062208
      px      :     0.025765
      py      :     0.014913
 39 H s       :     0.810471  s :     0.810471
      pz      :     0.029679  p :     0.058126
      px      :     0.013152
      py      :     0.015296
 40 H s       :     0.813326  s :     0.813326
      pz      :     0.011408  p :     0.057980
      px      :     0.031968
      py      :     0.014604
 41 H s       :     0.815960  s :     0.815960
      pz      :     0.026040  p :     0.057859
      px      :     0.017339
      py      :     0.014480
 42 H s       :     0.817772  s :     0.817772
      pz      :     0.022031  p :     0.063045
      px      :     0.015392
      py      :     0.025621
 43 H s       :     0.822814  s :     0.822814
      pz      :     0.020659  p :     0.067062
      px      :     0.030601
      py      :     0.015802
 44 H s       :     0.821151  s :     0.821151
      pz      :     0.028950  p :     0.057184
      px      :     0.013055
      py      :     0.015180
 45 C s       :     2.794322  s :     2.794322
      pz      :     1.000203  p :     3.029395
      px      :     1.026740
      py      :     1.002452
      dz2     :     0.085502  d :     0.368581
      dxz     :     0.071399
      dyz     :     0.084887
      dx2y2   :     0.039691
      dxy     :     0.087102
      f0      :     0.007110  f :     0.036298
      f+1     :     0.003931
      f-1     :     0.006221
      f+2     :     0.007496
      f-2     :     0.004369
      f+3     :     0.003245
      f-3     :     0.003926
 46 C s       :     2.804569  s :     2.804569
      pz      :     1.006901  p :     3.028257
      px      :     1.016799
      py      :     1.004557
      dz2     :     0.071729  d :     0.369769
      dxz     :     0.060568
      dyz     :     0.094460
      dx2y2   :     0.073643
      dxy     :     0.069370
      f0      :     0.005008  f :     0.035795
      f+1     :     0.004180
      f-1     :     0.006885
      f+2     :     0.004865
      f-2     :     0.005953
      f+3     :     0.005103
      f-3     :     0.003801
 47 C s       :     2.783674  s :     2.783674
      pz      :     1.009963  p :     3.036346
      px      :     1.024717
      py      :     1.001667
      dz2     :     0.067115  d :     0.385604
      dxz     :     0.058724
      dyz     :     0.105558
      dx2y2   :     0.081852
      dxy     :     0.072355
      f0      :     0.005313  f :     0.037047
      f+1     :     0.004079
      f-1     :     0.006996
      f+2     :     0.004979
      f-2     :     0.004949
      f+3     :     0.004551
      f-3     :     0.006180
 48 C s       :     2.777362  s :     2.777362
      pz      :     1.000773  p :     3.025080
      px      :     1.015027
      py      :     1.009280
      dz2     :     0.069811  d :     0.396704
      dxz     :     0.074929
      dyz     :     0.101982
      dx2y2   :     0.089614
      dxy     :     0.060369
      f0      :     0.006548  f :     0.040600
      f+1     :     0.004154
      f-1     :     0.006580
      f+2     :     0.005290
      f-2     :     0.008104
      f+3     :     0.006156
      f-3     :     0.003768
 49 C s       :     2.781135  s :     2.781135
      pz      :     1.010351  p :     3.032753
      px      :     1.010461
      py      :     1.011941
      dz2     :     0.056773  d :     0.385903
      dxz     :     0.083748
      dyz     :     0.091784
      dx2y2   :     0.084117
      dxy     :     0.069481
      f0      :     0.004749  f :     0.040301
      f+1     :     0.003176
      f-1     :     0.009479
      f+2     :     0.006355
      f-2     :     0.005230
      f+3     :     0.005312
      f-3     :     0.006000
 50 H s       :     0.825715  s :     0.825715
      pz      :     0.017438  p :     0.067494
      px      :     0.032001
      py      :     0.018055
 51 H s       :     0.825718  s :     0.825718
      pz      :     0.012933  p :     0.055260
      px      :     0.019724
      py      :     0.022603
 52 H s       :     0.826059  s :     0.826059
      pz      :     0.024225  p :     0.055164
      px      :     0.017612
      py      :     0.013327
 53 H s       :     0.822934  s :     0.822934
      pz      :     0.011384  p :     0.053821
      px      :     0.029750
      py      :     0.012687
 54 H s       :     0.823784  s :     0.823784
      pz      :     0.023023  p :     0.056776
      px      :     0.014432
      py      :     0.019321
 55 H s       :     0.813891  s :     0.813891
      pz      :     0.015723  p :     0.064212
      px      :     0.031398
      py      :     0.017092
 56 H s       :     0.821768  s :     0.821768
      pz      :     0.017316  p :     0.065470
      px      :     0.033348
      py      :     0.014805
 57 H s       :     0.814870  s :     0.814870
      pz      :     0.017816  p :     0.054168
      px      :     0.015264
      py      :     0.021088
 58 H s       :     0.817007  s :     0.817007
      pz      :     0.013035  p :     0.056808
      px      :     0.029632
      py      :     0.014141
 59 H s       :     0.814656  s :     0.814656
      pz      :     0.023062  p :     0.060082
      px      :     0.023637
      py      :     0.013383
 60 C s       :     2.777711  s :     2.777711
      pz      :     0.983844  p :     3.030532
      px      :     1.003512
      py      :     1.043176
      dz2     :     0.101206  d :     0.378543
      dxz     :     0.089000
      dyz     :     0.051608
      dx2y2   :     0.036054
      dxy     :     0.100675
      f0      :     0.005090  f :     0.037164
      f+1     :     0.008443
      f-1     :     0.005814
      f+2     :     0.004908
      f-2     :     0.005313
      f+3     :     0.005095
      f-3     :     0.002501
 61 C s       :     2.791145  s :     2.791145
      pz      :     0.983466  p :     3.026139
      px      :     1.016417
      py      :     1.026255
      dz2     :     0.076306  d :     0.387454
      dxz     :     0.097195
      dyz     :     0.072624
      dx2y2   :     0.063256
      dxy     :     0.078073
      f0      :     0.007990  f :     0.037993
      f+1     :     0.006279
      f-1     :     0.003880
      f+2     :     0.004798
      f-2     :     0.004658
      f+3     :     0.004434
      f-3     :     0.005953
 62 C s       :     2.774231  s :     2.774231
      pz      :     0.996817  p :     3.028548
      px      :     1.012965
      py      :     1.018765
      dz2     :     0.076069  d :     0.404674
      dxz     :     0.106970
      dyz     :     0.066814
      dx2y2   :     0.077201
      dxy     :     0.077620
      f0      :     0.008510  f :     0.040644
      f+1     :     0.006732
      f-1     :     0.003940
      f+2     :     0.005138
      f-2     :     0.005073
      f+3     :     0.004373
      f-3     :     0.006879
 63 C s       :     2.771595  s :     2.771595
      pz      :     1.000700  p :     3.026372
      px      :     0.995004
      py      :     1.030668
      dz2     :     0.109612  d :     0.412187
      dxz     :     0.094288
      dyz     :     0.061863
      dx2y2   :     0.050981
      dxy     :     0.095442
      f0      :     0.005663  f :     0.040563
      f+1     :     0.008204
      f-1     :     0.007382
      f+2     :     0.006782
      f-2     :     0.005825
      f+3     :     0.003813
      f-3     :     0.002894
 64 C s       :     2.781646  s :     2.781646
      pz      :     0.997858  p :     3.024359
      px      :     1.011961
      py      :     1.014541
      dz2     :     0.071429  d :     0.400925
      dxz     :     0.095507
      dyz     :     0.086176
      dx2y2   :     0.088587
      dxy     :     0.059226
      f0      :     0.005196  f :     0.041183
      f+1     :     0.011071
      f-1     :     0.002668
      f+2     :     0.005403
      f-2     :     0.005377
      f+3     :     0.003746
      f-3     :     0.007721
 65 H s       :     0.821121  s :     0.821121
      pz      :     0.014730  p :     0.061648
      px      :     0.021482
      py      :     0.025436
 66 H s       :     0.822405  s :     0.822405
      pz      :     0.014039  p :     0.064541
      px      :     0.020051
      py      :     0.030451
 67 H s       :     0.825677  s :     0.825677
      pz      :     0.018301  p :     0.050865
      px      :     0.013914
      py      :     0.018650
 68 H s       :     0.821554  s :     0.821554
      pz      :     0.014019  p :     0.057938
      px      :     0.013977
      py      :     0.029942
 69 H s       :     0.814982  s :     0.814982
      pz      :     0.013630  p :     0.057582
      px      :     0.013618
      py      :     0.030333
 70 H s       :     0.821020  s :     0.821020
      pz      :     0.021146  p :     0.058051
      px      :     0.016089
      py      :     0.020815
 71 H s       :     0.821841  s :     0.821841
      pz      :     0.013772  p :     0.062727
      px      :     0.026415
      py      :     0.022539
 72 H s       :     0.826207  s :     0.826207
      pz      :     0.011572  p :     0.056816
      px      :     0.016250
      py      :     0.028995
 73 H s       :     0.814214  s :     0.814214
      pz      :     0.013313  p :     0.055462
      px      :     0.012618
      py      :     0.029530
 74 H s       :     0.820602  s :     0.820602
      pz      :     0.024280  p :     0.051770
      px      :     0.009309
      py      :     0.018181
 75 C s       :     2.781388  s :     2.781388
      pz      :     1.018480  p :     3.026645
      px      :     1.001555
      py      :     1.006609
      dz2     :     0.112281  d :     0.408082
      dxz     :     0.089880
      dyz     :     0.078176
      dx2y2   :     0.058846
      dxy     :     0.068900
      f0      :     0.007531  f :     0.042402
      f+1     :     0.007171
      f-1     :     0.008315
      f+2     :     0.006612
      f-2     :     0.006640
      f+3     :     0.002152
      f-3     :     0.003982
 76 C s       :     2.785471  s :     2.785471
      pz      :     1.018717  p :     3.024034
      px      :     0.994451
      py      :     1.010866
      dz2     :     0.066402  d :     0.398453
      dxz     :     0.092537
      dyz     :     0.101795
      dx2y2   :     0.070718
      dxy     :     0.067001
      f0      :     0.010261  f :     0.040989
      f+1     :     0.006822
      f-1     :     0.002877
      f+2     :     0.005641
      f-2     :     0.006378
      f+3     :     0.004792
      f-3     :     0.004219
 77 C s       :     2.788956  s :     2.788956
      pz      :     1.008799  p :     3.025595
      px      :     0.999314
      py      :     1.017481
      dz2     :     0.082602  d :     0.374442
      dxz     :     0.081681
      dyz     :     0.089828
      dx2y2   :     0.045953
      dxy     :     0.074378
      f0      :     0.006099  f :     0.037721
      f+1     :     0.008861
      f-1     :     0.004359
      f+2     :     0.007299
      f-2     :     0.002966
      f+3     :     0.005002
      f-3     :     0.003135
 78 C s       :     2.768241  s :     2.768241
      pz      :     1.009673  p :     3.039952
      px      :     1.018058
      py      :     1.012221
      dz2     :     0.093233  d :     0.397407
      dxz     :     0.107495
      dyz     :     0.062341
      dx2y2   :     0.087527
      dxy     :     0.046812
      f0      :     0.006498  f :     0.042374
      f+1     :     0.007602
      f-1     :     0.007500
      f+2     :     0.003823
      f-2     :     0.008142
      f+3     :     0.003084
      f-3     :     0.005725
 79 C s       :     2.785290  s :     2.785290
      pz      :     0.999542  p :     3.019318
      px      :     1.005576
      py      :     1.014200
      dz2     :     0.053312  d :     0.391547
      dxz     :     0.091533
      dyz     :     0.099769
      dx2y2   :     0.068081
      dxy     :     0.078852
      f0      :     0.006391  f :     0.039563
      f+1     :     0.007828
      f-1     :     0.003361
      f+2     :     0.006175
      f-2     :     0.004739
      f+3     :     0.008010
      f-3     :     0.003059
 80 H s       :     0.827042  s :     0.827042
      pz      :     0.012686  p :     0.057874
      px      :     0.013596
      py      :     0.031591
 81 H s       :     0.817750  s :     0.817750
      pz      :     0.011537  p :     0.052683
      px      :     0.023272
      py      :     0.017875
 82 H s       :     0.823560  s :     0.823560
      pz      :     0.016366  p :     0.053777
      px      :     0.016469
      py      :     0.020942
 83 H s       :     0.822565  s :     0.822565
      pz      :     0.017624  p :     0.059453
      px      :     0.012484
      py      :     0.029345
 84 H s       :     0.816245  s :     0.816245
      pz      :     0.020928  p :     0.058442
      px      :     0.013397
      py      :     0.024117
 85 H s       :     0.817301  s :     0.817301
      pz      :     0.012278  p :     0.060447
      px      :     0.020975
      py      :     0.027195
 86 H s       :     0.817895  s :     0.817895
      pz      :     0.011570  p :     0.057609
      px      :     0.012444
      py      :     0.033596
 87 H s       :     0.814380  s :     0.814380
      pz      :     0.020436  p :     0.062945
      px      :     0.024770
      py      :     0.017739
 88 H s       :     0.823605  s :     0.823605
      pz      :     0.016755  p :     0.058820
      px      :     0.018932
      py      :     0.023132
 89 H s       :     0.825283  s :     0.825283
      pz      :     0.020123  p :     0.055836
      px      :     0.011891
      py      :     0.023822


                      *****************************
                      * 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      6.1108     6.0000    -0.1108     3.8656     3.8656    -0.0000
  1 C      6.1345     6.0000    -0.1345     3.8889     3.8889    -0.0000
  2 C      6.1823     6.0000    -0.1823     3.9317     3.9317    -0.0000
  3 C      6.1527     6.0000    -0.1527     3.8704     3.8704     0.0000
  4 C      6.1997     6.0000    -0.1997     3.8733     3.8733     0.0000
  5 H      0.9819     1.0000     0.0181     0.9886     0.9886     0.0000
  6 H      0.9134     1.0000     0.0866     0.9755     0.9755     0.0000
  7 H      0.9168     1.0000     0.0832     0.9818     0.9818    -0.0000
  8 H      0.9238     1.0000     0.0762     0.9889     0.9889    -0.0000
  9 H      0.9165     1.0000     0.0835     0.9784     0.9784    -0.0000
 10 H      0.9129     1.0000     0.0871     0.9737     0.9737    -0.0000
 11 H      0.9139     1.0000     0.0861     0.9734     0.9734     0.0000
 12 H      0.9179     1.0000     0.0821     0.9778     0.9778    -0.0000
 13 H      0.9133     1.0000     0.0867     0.9749     0.9749     0.0000
 14 H      0.9084     1.0000     0.0916     0.9708     0.9708     0.0000
 15 C      6.1861     6.0000    -0.1861     3.8606     3.8606    -0.0000
 16 C      6.2571     6.0000    -0.2571     3.8500     3.8500    -0.0000
 17 C      6.1042     6.0000    -0.1042     3.8772     3.8772    -0.0000
 18 C      6.1629     6.0000    -0.1629     3.9193     3.9193    -0.0000
 19 C      6.1503     6.0000    -0.1503     3.8886     3.8886     0.0000
 20 H      0.9102     1.0000     0.0898     0.9727     0.9727    -0.0000
 21 H      0.8939     1.0000     0.1061     0.9705     0.9705     0.0000
 22 H      0.8840     1.0000     0.1160     0.9652     0.9652     0.0000
 23 H      0.8938     1.0000     0.1062     0.9661     0.9661     0.0000
 24 H      0.9528     1.0000     0.0472     0.9942     0.9942    -0.0000
 25 H      0.9072     1.0000     0.0928     0.9818     0.9818    -0.0000
 26 H      0.9186     1.0000     0.0814     0.9791     0.9791     0.0000
 27 H      0.9219     1.0000     0.0781     0.9781     0.9781    -0.0000
 28 H      0.9286     1.0000     0.0714     0.9889     0.9889     0.0000
 29 H      0.9102     1.0000     0.0898     0.9765     0.9765     0.0000
 30 C      6.1306     6.0000    -0.1306     3.9235     3.9235    -0.0000
 31 C      6.1772     6.0000    -0.1772     3.9144     3.9144    -0.0000
 32 C      6.1520     6.0000    -0.1520     3.9117     3.9117    -0.0000
 33 C      6.0876     6.0000    -0.0876     3.8450     3.8450     0.0000
 34 C      6.2234     6.0000    -0.2234     3.8863     3.8863     0.0000
 35 H      0.9245     1.0000     0.0755     0.9776     0.9776    -0.0000
 36 H      0.9227     1.0000     0.0773     0.9808     0.9808     0.0000
 37 H      0.9071     1.0000     0.0929     0.9694     0.9694     0.0000
 38 H      0.9317     1.0000     0.0683     0.9737     0.9737     0.0000
 39 H      0.9221     1.0000     0.0779     0.9789     0.9789    -0.0000
 40 H      0.8985     1.0000     0.1015     0.9684     0.9684    -0.0000
 41 H      0.9184     1.0000     0.0816     0.9757     0.9757    -0.0000
 42 H      0.9823     1.0000     0.0177     1.0057     1.0057    -0.0000
 43 H      0.9139     1.0000     0.0861     0.9740     0.9740    -0.0000
 44 H      0.9109     1.0000     0.0891     0.9723     0.9723     0.0000
 45 C      6.1866     6.0000    -0.1866     3.8846     3.8846    -0.0000
 46 C      6.1951     6.0000    -0.1951     3.8878     3.8878    -0.0000
 47 C      6.0608     6.0000    -0.0608     3.8228     3.8228    -0.0000
 48 C      6.1511     6.0000    -0.1511     3.8966     3.8966    -0.0000
 49 C      6.1571     6.0000    -0.1571     3.9401     3.9401    -0.0000
 50 H      0.9216     1.0000     0.0784     0.9765     0.9765    -0.0000
 51 H      0.9066     1.0000     0.0934     0.9723     0.9723    -0.0000
 52 H      0.9018     1.0000     0.0982     0.9733     0.9733     0.0000
 53 H      0.9270     1.0000     0.0730     0.9801     0.9801    -0.0000
 54 H      0.9235     1.0000     0.0765     0.9856     0.9856    -0.0000
 55 H      1.0330     1.0000    -0.0330     1.0584     1.0584    -0.0000
 56 H      0.9052     1.0000     0.0948     0.9735     0.9735    -0.0000
 57 H      0.9257     1.0000     0.0743     0.9760     0.9760     0.0000
 58 H      0.9096     1.0000     0.0904     0.9814     0.9814     0.0000
 59 H      0.9163     1.0000     0.0837     0.9762     0.9762    -0.0000
 60 C      6.1532     6.0000    -0.1532     3.9132     3.9132    -0.0000
 61 C      6.2092     6.0000    -0.2092     3.8872     3.8872    -0.0000
 62 C      6.1348     6.0000    -0.1348     3.8804     3.8804    -0.0000
 63 C      6.1814     6.0000    -0.1814     3.9092     3.9092     0.0000
 64 C      6.1612     6.0000    -0.1612     3.8879     3.8879    -0.0000
 65 H      0.9176     1.0000     0.0824     0.9771     0.9771    -0.0000
 66 H      0.9111     1.0000     0.0889     0.9752     0.9752    -0.0000
 67 H      0.8991     1.0000     0.1009     0.9669     0.9669    -0.0000
 68 H      0.9251     1.0000     0.0749     0.9754     0.9754    -0.0000
 69 H      0.9293     1.0000     0.0707     0.9772     0.9772    -0.0000
 70 H      0.9105     1.0000     0.0895     0.9758     0.9758    -0.0000
 71 H      0.9158     1.0000     0.0842     0.9710     0.9710     0.0000
 72 H      0.9256     1.0000     0.0744     0.9719     0.9719     0.0000
 73 H      0.9287     1.0000     0.0713     0.9741     0.9741    -0.0000
 74 H      0.8948     1.0000     0.1052     0.9696     0.9696    -0.0000
 75 C      6.1612     6.0000    -0.1612     3.8350     3.8350     0.0000
 76 C      6.1880     6.0000    -0.1880     3.8747     3.8747     0.0000
 77 C      6.1615     6.0000    -0.1615     3.8996     3.8996     0.0000
 78 C      6.1287     6.0000    -0.1287     3.8937     3.8937    -0.0000
 79 C      6.1836     6.0000    -0.1836     3.8986     3.8986    -0.0000
 80 H      0.9103     1.0000     0.0897     0.9720     0.9720     0.0000
 81 H      0.9274     1.0000     0.0726     0.9736     0.9736     0.0000
 82 H      0.9197     1.0000     0.0803     0.9717     0.9717     0.0000
 83 H      0.9174     1.0000     0.0826     0.9797     0.9797     0.0000
 84 H      0.9197     1.0000     0.0803     0.9833     0.9833    -0.0000
 85 H      0.9033     1.0000     0.0967     0.9758     0.9758     0.0000
 86 H      0.9066     1.0000     0.0934     0.9736     0.9736    -0.0000
 87 H      0.9290     1.0000     0.0710     0.9903     0.9903    -0.0000
 88 H      0.9168     1.0000     0.0832     0.9771     0.9771    -0.0000
 89 H      0.9252     1.0000     0.0748     0.9770     0.9770     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9548 B(  0-C ,  4-C ) :   0.9661 B(  0-C ,  5-H ) :   0.9972 
B(  0-C ,  6-H ) :   0.9886 B(  1-C ,  2-C ) :   0.9837 B(  1-C ,  7-H ) :   0.9998 
B(  1-C ,  8-H ) :   0.9949 B(  2-C ,  3-C ) :   0.9732 B(  2-C ,  9-H ) :   0.9939 
B(  2-C , 10-H ) :   0.9913 B(  3-C ,  4-C ) :   0.9559 B(  3-C , 11-H ) :   0.9924 
B(  3-C , 12-H ) :   0.9975 B(  4-C , 13-H ) :   0.9930 B(  4-C , 14-H ) :   0.9935 
B( 15-C , 16-C ) :   0.9318 B( 15-C , 19-C ) :   0.9705 B( 15-C , 20-H ) :   0.9919 
B( 15-C , 21-H ) :   0.9811 B( 16-C , 17-C ) :   0.9645 B( 16-C , 22-H ) :   0.9991 
B( 16-C , 23-H ) :   0.9878 B( 17-C , 18-C ) :   0.9745 B( 17-C , 24-H ) :   1.0025 
B( 17-C , 25-H ) :   0.9861 B( 18-C , 19-C ) :   0.9807 B( 18-C , 26-H ) :   0.9954 
B( 18-C , 27-H ) :   0.9832 B( 19-C , 28-H ) :   0.9931 B( 19-C , 29-H ) :   0.9950 
B( 30-C , 31-C ) :   0.9891 B( 30-C , 34-C ) :   0.9668 B( 30-C , 35-H ) :   1.0018 
B( 30-C , 36-H ) :   0.9939 B( 31-C , 32-C ) :   0.9690 B( 31-C , 37-H ) :   0.9941 
B( 31-C , 38-H ) :   0.9994 B( 32-C , 33-C ) :   0.9660 B( 32-C , 39-H ) :   0.9920 
B( 32-C , 40-H ) :   0.9954 B( 33-C , 34-C ) :   0.9500 B( 33-C , 41-H ) :   0.9888 
B( 33-C , 42-H ) :   0.9964 B( 34-C , 43-H ) :   0.9994 B( 34-C , 44-H ) :   0.9998 
B( 45-C , 46-C ) :   0.9612 B( 45-C , 49-C ) :   0.9851 B( 45-C , 50-H ) :   0.9969 
B( 45-C , 51-H ) :   0.9848 B( 46-C , 47-C ) :   0.9475 B( 46-C , 52-H ) :   0.9841 
B( 46-C , 53-H ) :   1.0023 B( 47-C , 48-C ) :   0.9416 B( 47-C , 54-H ) :   0.9883 
B( 47-C , 55-H ) :   1.0107 B( 48-C , 49-C ) :   0.9955 B( 48-C , 56-H ) :   0.9847 
B( 48-C , 57-H ) :   0.9931 B( 49-C , 58-H ) :   0.9842 B( 49-C , 59-H ) :   0.9907 
B( 60-C , 61-C ) :   0.9683 B( 60-C , 64-C ) :   0.9795 B( 60-C , 65-H ) :   0.9923 
B( 60-C , 66-H ) :   0.9920 B( 61-C , 62-C ) :   0.9630 B( 61-C , 67-H ) :   0.9849 
B( 61-C , 68-H ) :   0.9960 B( 62-C , 63-C ) :   0.9792 B( 62-C , 69-H ) :   0.9930 
B( 62-C , 70-H ) :   0.9836 B( 63-C , 64-C ) :   0.9648 B( 63-C , 71-H ) :   0.9990 
B( 63-C , 72-H ) :   0.9915 B( 64-C , 73-H ) :   0.9994 B( 64-C , 74-H ) :   0.9790 
B( 75-C , 76-C ) :   0.9510 B( 75-C , 79-C ) :   0.9590 B( 75-C , 80-H ) :   0.9849 
B( 75-C , 81-H ) :   0.9931 B( 76-C , 77-C ) :   0.9691 B( 76-C , 82-H ) :   0.9960 
B( 76-C , 83-H ) :   0.9894 B( 77-C , 78-C ) :   0.9758 B( 77-C , 84-H ) :   0.9925 
B( 77-C , 85-H ) :   0.9846 B( 78-C , 79-C ) :   0.9709 B( 78-C , 86-H ) :   0.9836 
B( 78-C , 87-H ) :   0.9930 B( 79-C , 88-H ) :   0.9926 B( 79-C , 89-H ) :   0.9943 


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

Total SCF time: 0 days 0 hours 4 min 8 sec 

Total time                  ....     248.634 sec
Sum of individual times     ....     244.639 sec  ( 98.4%)

Fock matrix formation       ....     230.465 sec  ( 92.7%)
  Split-RI-J                ....      21.520 sec  (  9.3% of F)
  Chain of spheres X        ....     207.975 sec  ( 90.2% of F)
Diagonalization             ....       2.108 sec  (  0.8%)
Density matrix formation    ....       0.305 sec  (  0.1%)
Population analysis         ....       0.525 sec  (  0.2%)
Initial guess               ....       2.071 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.938 sec  (  0.8%)
SOSCF solution              ....       1.916 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 302.7 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 (    0.147 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.834 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.733 sec)
  Aux angular momentum 1               ... done (    2.706 sec)
  Aux angular momentum 2               ... done (    2.838 sec)
  Aux angular momentum 3               ... done (    1.875 sec)
  Aux angular momentum 4               ... done (    0.758 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.232 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     0.762 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     6.140 sec

  Phase 2 completed in     7.565 sec
RI-Integral transformation completed in    17.805 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 =  1247.178 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.080575859 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                  ...    24038
Total number of batches                      ...      415
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4101.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6440e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.5250e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   8.0361e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.5613e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.5367e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   9.8933e-05 (   9.8 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   401886
Total number of batches                      ...     6325
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4465
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 :   -0.118237
   1 C :   -0.142043
   2 C :   -0.190145
   3 C :   -0.160241
   4 C :   -0.207229
   5 H :    0.021705
   6 H :    0.090730
   7 H :    0.087253
   8 H :    0.079530
   9 H :    0.087314
  10 H :    0.090918
  11 H :    0.089821
  12 H :    0.085897
  13 H :    0.090614
  14 H :    0.095360
  15 C :   -0.194680
  16 C :   -0.266169
  17 C :   -0.112628
  18 C :   -0.171165
  19 C :   -0.158702
  20 H :    0.094284
  21 H :    0.110792
  22 H :    0.120371
  23 H :    0.110647
  24 H :    0.050533
  25 H :    0.097134
  26 H :    0.085729
  27 H :    0.082236
  28 H :    0.075561
  29 H :    0.094104
  30 C :   -0.138327
  31 C :   -0.185572
  32 C :   -0.161319
  33 C :   -0.093624
  34 C :   -0.231305
  35 H :    0.079411
  36 H :    0.081093
  37 H :    0.096911
  38 H :    0.072105
  39 H :    0.082168
  40 H :    0.105607
  41 H :    0.086004
  42 H :    0.020935
  43 H :    0.090189
  44 H :    0.093004
  45 C :   -0.194673
  46 C :   -0.203400
  47 C :   -0.067165
  48 C :   -0.159148
  49 C :   -0.164471
  50 H :    0.082339
  51 H :    0.097185
  52 H :    0.102116
  53 H :    0.076834
  54 H :    0.080843
  55 H :   -0.030471
  56 H :    0.098790
  57 H :    0.078326
  58 H :    0.094217
  59 H :    0.087621
  60 C :   -0.160826
  61 C :   -0.216448
  62 C :   -0.142144
  63 C :   -0.189598
  64 C :   -0.168433
  65 H :    0.086025
  66 H :    0.092677
  67 H :    0.104612
  68 H :    0.078711
  69 H :    0.074507
  70 H :    0.093439
  71 H :    0.088102
  72 H :    0.078080
  73 H :    0.075094
  74 H :    0.108944
  75 C :   -0.169148
  76 C :   -0.195690
  77 C :   -0.168708
  78 C :   -0.136202
  79 C :   -0.191574
  80 H :    0.093551
  81 H :    0.076687
  82 H :    0.084139
  83 H :    0.086411
  84 H :    0.084169
  85 H :    0.100250
  86 H :    0.097380
  87 H :    0.074786
  88 H :    0.087259
  89 H :    0.078431
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245491
   1 C :   -0.219152
   2 C :   -0.236425
   3 C :   -0.248856
   4 C :   -0.241916
   5 H :    0.114147
   6 H :    0.116848
   7 H :    0.112025
   8 H :    0.122357
   9 H :    0.118731
  10 H :    0.122932
  11 H :    0.123141
  12 H :    0.119746
  13 H :    0.122668
  14 H :    0.120312
  15 C :   -0.241000
  16 C :   -0.246282
  17 C :   -0.229561
  18 C :   -0.247387
  19 C :   -0.242308
  20 H :    0.119032
  21 H :    0.119097
  22 H :    0.123582
  23 H :    0.118507
  24 H :    0.114153
  25 H :    0.115130
  26 H :    0.124043
  27 H :    0.113337
  28 H :    0.128223
  29 H :    0.119621
  30 C :   -0.244293
  31 C :   -0.268712
  32 C :   -0.245952
  33 C :   -0.241094
  34 C :   -0.238130
  35 H :    0.118828
  36 H :    0.123717
  37 H :    0.123783
  38 H :    0.122030
  39 H :    0.133021
  40 H :    0.130365
  41 H :    0.127981
  42 H :    0.120848
  43 H :    0.111830
  44 H :    0.123393
  45 C :   -0.232436
  46 C :   -0.242429
  47 C :   -0.246039
  48 C :   -0.242968
  49 C :   -0.243275
  50 H :    0.108525
  51 H :    0.120898
  52 H :    0.120730
  53 H :    0.125050
  54 H :    0.121327
  55 H :    0.123611
  56 H :    0.114581
  57 H :    0.132593
  58 H :    0.128015
  59 H :    0.126966
  60 C :   -0.227337
  61 C :   -0.246637
  62 C :   -0.251198
  63 C :   -0.254036
  64 C :   -0.251622
  65 H :    0.118970
  66 H :    0.114836
  67 H :    0.125319
  68 H :    0.122186
  69 H :    0.129020
  70 H :    0.122742
  71 H :    0.117131
  72 H :    0.118640
  73 H :    0.131881
  74 H :    0.129504
  75 C :   -0.261861
  76 C :   -0.252539
  77 C :   -0.230445
  78 C :   -0.250777
  79 C :   -0.239540
  80 H :    0.116862
  81 H :    0.131178
  82 H :    0.124365
  83 H :    0.119779
  84 H :    0.127066
  85 H :    0.124036
  86 H :    0.126260
  87 H :    0.124298
  88 H :    0.119357
  89 H :    0.120546

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772121  s :     2.772121
      pz      :     1.009708  p :     3.016173
      px      :     0.995844
      py      :     1.010621
      dz2     :     0.102160  d :     0.412121
      dxz     :     0.058502
      dyz     :     0.084713
      dx2y2   :     0.063851
      dxy     :     0.102894
      f0      :     0.005998  f :     0.045077
      f+1     :     0.006453
      f-1     :     0.007291
      f+2     :     0.006631
      f-2     :     0.005599
      f+3     :     0.006858
      f-3     :     0.006246
  1 C s       :     2.781784  s :     2.781784
      pz      :     1.005053  p :     3.006288
      px      :     0.987171
      py      :     1.014063
      dz2     :     0.081917  d :     0.389266
      dxz     :     0.096915
      dyz     :     0.040032
      dx2y2   :     0.100959
      dxy     :     0.069444
      f0      :     0.004596  f :     0.041814
      f+1     :     0.007128
      f-1     :     0.004471
      f+2     :     0.005313
      f-2     :     0.007552
      f+3     :     0.005829
      f-3     :     0.006923
  2 C s       :     2.786078  s :     2.786078
      pz      :     0.998896  p :     3.003954
      px      :     0.994991
      py      :     1.010067
      dz2     :     0.061919  d :     0.402768
      dxz     :     0.088028
      dyz     :     0.095661
      dx2y2   :     0.073740
      dxy     :     0.083419
      f0      :     0.005999  f :     0.043625
      f+1     :     0.005763
      f-1     :     0.006648
      f+2     :     0.005747
      f-2     :     0.006172
      f+3     :     0.005496
      f-3     :     0.007800
  3 C s       :     2.783755  s :     2.783755
      pz      :     1.005794  p :     3.001485
      px      :     0.987815
      py      :     1.007876
      dz2     :     0.111874  d :     0.419070
      dxz     :     0.064910
      dyz     :     0.042427
      dx2y2   :     0.110386
      dxy     :     0.089474
      f0      :     0.006155  f :     0.044546
      f+1     :     0.004514
      f-1     :     0.004327
      f+2     :     0.008356
      f-2     :     0.006343
      f+3     :     0.007406
      f-3     :     0.007446
  4 C s       :     2.787757  s :     2.787757
      pz      :     1.003488  p :     3.003636
      px      :     0.988707
      py      :     1.011441
      dz2     :     0.082414  d :     0.407980
      dxz     :     0.105394
      dyz     :     0.065532
      dx2y2   :     0.069202
      dxy     :     0.085439
      f0      :     0.006252  f :     0.042543
      f+1     :     0.008158
      f-1     :     0.005120
      f+2     :     0.005437
      f-2     :     0.006367
      f+3     :     0.006567
      f-3     :     0.004642
  5 H s       :     0.818955  s :     0.818955
      pz      :     0.014415  p :     0.066898
      px      :     0.027772
      py      :     0.024711
  6 H s       :     0.814269  s :     0.814269
      pz      :     0.032921  p :     0.068883
      px      :     0.015774
      py      :     0.020188
  7 H s       :     0.816294  s :     0.816294
      pz      :     0.034499  p :     0.071681
      px      :     0.020150
      py      :     0.017033
  8 H s       :     0.809016  s :     0.809016
      pz      :     0.016014  p :     0.068627
      px      :     0.014311
      py      :     0.038302
  9 H s       :     0.815010  s :     0.815010
      pz      :     0.018505  p :     0.066258
      px      :     0.029578
      py      :     0.018175
 10 H s       :     0.815741  s :     0.815741
      pz      :     0.024960  p :     0.061327
      px      :     0.014856
      py      :     0.021511
 11 H s       :     0.816070  s :     0.816070
      pz      :     0.013783  p :     0.060789
      px      :     0.014585
      py      :     0.032421
 12 H s       :     0.815834  s :     0.815834
      pz      :     0.036880  p :     0.064420
      px      :     0.013630
      py      :     0.013910
 13 H s       :     0.815027  s :     0.815027
      pz      :     0.015136  p :     0.062305
      px      :     0.017635
      py      :     0.029533
 14 H s       :     0.814806  s :     0.814806
      pz      :     0.027900  p :     0.064882
      px      :     0.020708
      py      :     0.016274
 15 C s       :     2.786912  s :     2.786912
      pz      :     0.992874  p :     3.023843
      px      :     1.028611
      py      :     1.002359
      dz2     :     0.099635  d :     0.388665
      dxz     :     0.053903
      dyz     :     0.096241
      dx2y2   :     0.059904
      dxy     :     0.078983
      f0      :     0.005877  f :     0.041580
      f+1     :     0.006645
      f-1     :     0.008056
      f+2     :     0.007812
      f-2     :     0.005885
      f+3     :     0.004455
      f-3     :     0.002850
 16 C s       :     2.786389  s :     2.786389
      pz      :     0.995558  p :     3.020970
      px      :     1.027827
      py      :     0.997585
      dz2     :     0.076041  d :     0.397727
      dxz     :     0.097673
      dyz     :     0.088474
      dx2y2   :     0.077817
      dxy     :     0.057722
      f0      :     0.007647  f :     0.041195
      f+1     :     0.004810
      f-1     :     0.007288
      f+2     :     0.005605
      f-2     :     0.005359
      f+3     :     0.005300
      f-3     :     0.005187
 17 C s       :     2.777928  s :     2.777928
      pz      :     0.997623  p :     3.008877
      px      :     1.021450
      py      :     0.989803
      dz2     :     0.096429  d :     0.399121
      dxz     :     0.058248
      dyz     :     0.100852
      dx2y2   :     0.089426
      dxy     :     0.054168
      f0      :     0.007898  f :     0.043635
      f+1     :     0.008545
      f-1     :     0.008161
      f+2     :     0.003261
      f-2     :     0.005526
      f+3     :     0.006366
      f-3     :     0.003879
 18 C s       :     2.774813  s :     2.774813
      pz      :     1.001920  p :     3.010906
      px      :     1.009667
      py      :     0.999319
      dz2     :     0.097568  d :     0.415038
      dxz     :     0.074636
      dyz     :     0.088080
      dx2y2   :     0.060350
      dxy     :     0.094403
      f0      :     0.007587  f :     0.046630
      f+1     :     0.006798
      f-1     :     0.010823
      f+2     :     0.006443
      f-2     :     0.003965
      f+3     :     0.005287
      f-3     :     0.005727
 19 C s       :     2.789073  s :     2.789073
      pz      :     0.989068  p :     2.999680
      px      :     1.013899
      py      :     0.996712
      dz2     :     0.060617  d :     0.410124
      dxz     :     0.095046
      dyz     :     0.098764
      dx2y2   :     0.086970
      dxy     :     0.068726
      f0      :     0.007199  f :     0.043431
      f+1     :     0.002544
      f-1     :     0.009025
      f+2     :     0.006816
      f-2     :     0.004794
      f+3     :     0.007096
      f-3     :     0.005957
 20 H s       :     0.814776  s :     0.814776
      pz      :     0.014690  p :     0.066192
      px      :     0.035769
      py      :     0.015734
 21 H s       :     0.813099  s :     0.813099
      pz      :     0.013903  p :     0.067804
      px      :     0.022303
      py      :     0.031598
 22 H s       :     0.807076  s :     0.807076
      pz      :     0.028212  p :     0.069342
      px      :     0.024999
      py      :     0.016131
 23 H s       :     0.815573  s :     0.815573
      pz      :     0.018982  p :     0.065921
      px      :     0.032444
      py      :     0.014495
 24 H s       :     0.811770  s :     0.811770
      pz      :     0.017607  p :     0.074076
      px      :     0.040938
      py      :     0.015531
 25 H s       :     0.815162  s :     0.815162
      pz      :     0.019968  p :     0.069709
      px      :     0.019798
      py      :     0.029943
 26 H s       :     0.809881  s :     0.809881
      pz      :     0.017909  p :     0.066076
      px      :     0.033415
      py      :     0.014753
 27 H s       :     0.818946  s :     0.818946
      pz      :     0.016116  p :     0.067718
      px      :     0.027413
      py      :     0.024189
 28 H s       :     0.811795  s :     0.811795
      pz      :     0.017632  p :     0.059982
      px      :     0.028168
      py      :     0.014182
 29 H s       :     0.815079  s :     0.815079
      pz      :     0.023216  p :     0.065300
      px      :     0.027902
      py      :     0.014182
 30 C s       :     2.751042  s :     2.751042
      pz      :     1.010756  p :     2.997898
      px      :     1.007345
      py      :     0.979797
      dz2     :     0.116676  d :     0.444488
      dxz     :     0.069072
      dyz     :     0.056482
      dx2y2   :     0.082225
      dxy     :     0.120033
      f0      :     0.005754  f :     0.050864
      f+1     :     0.008607
      f-1     :     0.004415
      f+2     :     0.008303
      f-2     :     0.007484
      f+3     :     0.007632
      f-3     :     0.008671
 31 C s       :     2.747121  s :     2.747121
      pz      :     1.009374  p :     2.998960
      px      :     1.007409
      py      :     0.982177
      dz2     :     0.068872  d :     0.468861
      dxz     :     0.100932
      dyz     :     0.109280
      dx2y2   :     0.112008
      dxy     :     0.077769
      f0      :     0.007630  f :     0.053769
      f+1     :     0.008210
      f-1     :     0.006595
      f+2     :     0.008260
      f-2     :     0.006671
      f+3     :     0.006810
      f-3     :     0.009595
 32 C s       :     2.769040  s :     2.769040
      pz      :     1.012162  p :     3.000242
      px      :     0.994476
      py      :     0.993603
      dz2     :     0.100214  d :     0.428292
      dxz     :     0.039429
      dyz     :     0.086935
      dx2y2   :     0.101858
      dxy     :     0.099857
      f0      :     0.003839  f :     0.048378
      f+1     :     0.004967
      f-1     :     0.008202
      f+2     :     0.006018
      f-2     :     0.009829
      f+3     :     0.006824
      f-3     :     0.008700
 33 C s       :     2.768956  s :     2.768956
      pz      :     1.002446  p :     3.008403
      px      :     1.006288
      py      :     0.999669
      dz2     :     0.057934  d :     0.417003
      dxz     :     0.086687
      dyz     :     0.102371
      dx2y2   :     0.076517
      dxy     :     0.093493
      f0      :     0.004198  f :     0.046732
      f+1     :     0.008556
      f-1     :     0.005903
      f+2     :     0.005829
      f-2     :     0.007103
      f+3     :     0.008442
      f-3     :     0.006702
 34 C s       :     2.768898  s :     2.768898
      pz      :     1.006299  p :     3.003683
      px      :     1.004939
      py      :     0.992445
      dz2     :     0.070178  d :     0.419633
      dxz     :     0.083536
      dyz     :     0.086493
      dx2y2   :     0.100791
      dxy     :     0.078635
      f0      :     0.004731  f :     0.045916
      f+1     :     0.004958
      f-1     :     0.007931
      f+2     :     0.007477
      f-2     :     0.005047
      f+3     :     0.008992
      f-3     :     0.006780
 35 H s       :     0.810374  s :     0.810374
      pz      :     0.036155  p :     0.070798
      px      :     0.018133
      py      :     0.016510
 36 H s       :     0.812402  s :     0.812402
      pz      :     0.014817  p :     0.063880
      px      :     0.023523
      py      :     0.025540
 37 H s       :     0.813673  s :     0.813673
      pz      :     0.020516  p :     0.062544
      px      :     0.013629
      py      :     0.028399
 38 H s       :     0.809871  s :     0.809871
      pz      :     0.023475  p :     0.068099
      px      :     0.028231
      py      :     0.016394
 39 H s       :     0.803144  s :     0.803144
      pz      :     0.032420  p :     0.063836
      px      :     0.014606
      py      :     0.016810
 40 H s       :     0.805977  s :     0.805977
      pz      :     0.012838  p :     0.063658
      px      :     0.034606
      py      :     0.016215
 41 H s       :     0.808467  s :     0.808467
      pz      :     0.028395  p :     0.063552
      px      :     0.019039
      py      :     0.016118
 42 H s       :     0.810182  s :     0.810182
      pz      :     0.023931  p :     0.068970
      px      :     0.017031
      py      :     0.028008
 43 H s       :     0.815349  s :     0.815349
      pz      :     0.022364  p :     0.072821
      px      :     0.033258
      py      :     0.017199
 44 H s       :     0.813709  s :     0.813709
      pz      :     0.031464  p :     0.062898
      px      :     0.014553
      py      :     0.016881
 45 C s       :     2.792572  s :     2.792572
      pz      :     0.990531  p :     3.003411
      px      :     1.018992
      py      :     0.993888
      dz2     :     0.090046  d :     0.394518
      dxz     :     0.076419
      dyz     :     0.090420
      dx2y2   :     0.045394
      dxy     :     0.092239
      f0      :     0.007824  f :     0.041934
      f+1     :     0.004681
      f-1     :     0.007173
      f+2     :     0.008199
      f-2     :     0.005374
      f+3     :     0.004004
      f-3     :     0.004679
 46 C s       :     2.802903  s :     2.802903
      pz      :     0.998239  p :     3.002003
      px      :     1.009327
      py      :     0.994437
      dz2     :     0.077095  d :     0.396082
      dxz     :     0.065977
      dyz     :     0.099475
      dx2y2   :     0.079123
      dxy     :     0.074412
      f0      :     0.005733  f :     0.041440
      f+1     :     0.004971
      f-1     :     0.007821
      f+2     :     0.005684
      f-2     :     0.006681
      f+3     :     0.005826
      f-3     :     0.004725
 47 C s       :     2.781968  s :     2.781968
      pz      :     1.001098  p :     3.009373
      px      :     1.015863
      py      :     0.992412
      dz2     :     0.072394  d :     0.411851
      dxz     :     0.064701
      dyz     :     0.109978
      dx2y2   :     0.087391
      dxy     :     0.077387
      f0      :     0.006039  f :     0.042847
      f+1     :     0.004983
      f-1     :     0.007770
      f+2     :     0.005961
      f-2     :     0.005717
      f+3     :     0.005312
      f-3     :     0.007066
 48 C s       :     2.775609  s :     2.775609
      pz      :     0.991645  p :     2.998833
      px      :     1.006945
      py      :     1.000244
      dz2     :     0.074644  d :     0.422126
      dxz     :     0.080500
      dyz     :     0.106681
      dx2y2   :     0.094820
      dxy     :     0.065480
      f0      :     0.007303  f :     0.046399
      f+1     :     0.005032
      f-1     :     0.007280
      f+2     :     0.006398
      f-2     :     0.008871
      f+3     :     0.006931
      f-3     :     0.004583
 49 C s       :     2.779428  s :     2.779428
      pz      :     1.001570  p :     3.006408
      px      :     1.002934
      py      :     1.001903
      dz2     :     0.061816  d :     0.411393
      dxz     :     0.088870
      dyz     :     0.097063
      dx2y2   :     0.089233
      dxy     :     0.074411
      f0      :     0.005477  f :     0.046046
      f+1     :     0.003937
      f-1     :     0.010208
      f+2     :     0.007427
      f-2     :     0.006107
      f+3     :     0.006069
      f-3     :     0.006820
 50 H s       :     0.818249  s :     0.818249
      pz      :     0.018972  p :     0.073226
      px      :     0.034556
      py      :     0.019698
 51 H s       :     0.818311  s :     0.818311
      pz      :     0.014375  p :     0.060792
      px      :     0.021626
      py      :     0.024791
 52 H s       :     0.818607  s :     0.818607
      pz      :     0.026486  p :     0.060663
      px      :     0.019300
      py      :     0.014877
 53 H s       :     0.815351  s :     0.815351
      pz      :     0.012829  p :     0.059599
      px      :     0.032487
      py      :     0.014283
 54 H s       :     0.816212  s :     0.816212
      pz      :     0.025187  p :     0.062461
      px      :     0.015911
      py      :     0.021363
 55 H s       :     0.806199  s :     0.806199
      pz      :     0.017284  p :     0.070189
      px      :     0.034053
      py      :     0.018853
 56 H s       :     0.814429  s :     0.814429
      pz      :     0.018794  p :     0.070990
      px      :     0.035966
      py      :     0.016231
 57 H s       :     0.807556  s :     0.807556
      pz      :     0.019663  p :     0.059851
      px      :     0.016879
      py      :     0.023309
 58 H s       :     0.809748  s :     0.809748
      pz      :     0.014517  p :     0.062238
      px      :     0.032089
      py      :     0.015632
 59 H s       :     0.807361  s :     0.807361
      pz      :     0.025204  p :     0.065674
      px      :     0.025699
      py      :     0.014771
 60 C s       :     2.775984  s :     2.775984
      pz      :     0.974159  p :     3.004406
      px      :     0.994592
      py      :     1.035655
      dz2     :     0.106006  d :     0.404065
      dxz     :     0.093951
      dyz     :     0.056667
      dx2y2   :     0.041975
      dxy     :     0.105466
      f0      :     0.006128  f :     0.042881
      f+1     :     0.009292
      f-1     :     0.006511
      f+2     :     0.005670
      f-2     :     0.006038
      f+3     :     0.005988
      f-3     :     0.003254
 61 C s       :     2.789427  s :     2.789427
      pz      :     0.974446  p :     3.000294
      px      :     1.006758
      py      :     1.019090
      dz2     :     0.082179  d :     0.413177
      dxz     :     0.101441
      dyz     :     0.077646
      dx2y2   :     0.069152
      dxy     :     0.082760
      f0      :     0.008932  f :     0.043739
      f+1     :     0.007219
      f-1     :     0.004638
      f+2     :     0.005533
      f-2     :     0.005361
      f+3     :     0.005383
      f-3     :     0.006674
 62 C s       :     2.772471  s :     2.772471
      pz      :     0.987796  p :     3.002206
      px      :     1.002975
      py      :     1.011435
      dz2     :     0.081715  d :     0.430008
      dxz     :     0.111175
      dyz     :     0.071925
      dx2y2   :     0.082856
      dxy     :     0.082337
      f0      :     0.009319  f :     0.046513
      f+1     :     0.007772
      f-1     :     0.004714
      f+2     :     0.005918
      f-2     :     0.005802
      f+3     :     0.005363
      f-3     :     0.007625
 63 C s       :     2.769805  s :     2.769805
      pz      :     0.990564  p :     3.000460
      px      :     0.986442
      py      :     1.023455
      dz2     :     0.114054  d :     0.437332
      dxz     :     0.099605
      dyz     :     0.066711
      dx2y2   :     0.056608
      dxy     :     0.100354
      f0      :     0.006587  f :     0.046438
      f+1     :     0.009304
      f-1     :     0.008061
      f+2     :     0.007565
      f-2     :     0.006603
      f+3     :     0.004624
      f-3     :     0.003693
 64 C s       :     2.779901  s :     2.779901
      pz      :     0.989299  p :     2.998426
      px      :     1.001704
      py      :     1.007422
      dz2     :     0.076334  d :     0.426301
      dxz     :     0.101070
      dyz     :     0.091053
      dx2y2   :     0.093718
      dxy     :     0.064125
      f0      :     0.005961  f :     0.046994
      f+1     :     0.011866
      f-1     :     0.003456
      f+2     :     0.006621
      f-2     :     0.006160
      f+3     :     0.004528
      f-3     :     0.008403
 65 H s       :     0.813790  s :     0.813790
      pz      :     0.016241  p :     0.067240
      px      :     0.023515
      py      :     0.027484
 66 H s       :     0.815084  s :     0.815084
      pz      :     0.015434  p :     0.070080
      px      :     0.021862
      py      :     0.032784
 67 H s       :     0.818357  s :     0.818357
      pz      :     0.020267  p :     0.056324
      px      :     0.015617
      py      :     0.020441
 68 H s       :     0.814120  s :     0.814120
      pz      :     0.015617  p :     0.063694
      px      :     0.015553
      py      :     0.032524
 69 H s       :     0.807636  s :     0.807636
      pz      :     0.015134  p :     0.063344
      px      :     0.015163
      py      :     0.033047
 70 H s       :     0.813714  s :     0.813714
      pz      :     0.023158  p :     0.063544
      px      :     0.017767
      py      :     0.022618
 71 H s       :     0.814491  s :     0.814491
      pz      :     0.015217  p :     0.068378
      px      :     0.028846
      py      :     0.024315
 72 H s       :     0.818858  s :     0.818858
      pz      :     0.012991  p :     0.062501
      px      :     0.017997
      py      :     0.031513
 73 H s       :     0.806885  s :     0.806885
      pz      :     0.014937  p :     0.061234
      px      :     0.014061
      py      :     0.032237
 74 H s       :     0.813405  s :     0.813405
      pz      :     0.026549  p :     0.057091
      px      :     0.010644
      py      :     0.019897
 75 C s       :     2.779615  s :     2.779615
      pz      :     1.008109  p :     3.000612
      px      :     0.993255
      py      :     0.999249
      dz2     :     0.116554  d :     0.433411
      dxz     :     0.095253
      dyz     :     0.083003
      dx2y2   :     0.064171
      dxy     :     0.074431
      f0      :     0.008328  f :     0.048222
      f+1     :     0.008286
      f-1     :     0.009092
      f+2     :     0.007371
      f-2     :     0.007469
      f+3     :     0.002895
      f-3     :     0.004780
 76 C s       :     2.783720  s :     2.783720
      pz      :     1.009681  p :     2.998220
      px      :     0.984916
      py      :     1.003622
      dz2     :     0.071702  d :     0.423836
      dxz     :     0.097605
      dyz     :     0.106379
      dx2y2   :     0.075965
      dxy     :     0.072185
      f0      :     0.010988  f :     0.046764
      f+1     :     0.007787
      f-1     :     0.003638
      f+2     :     0.006565
      f-2     :     0.007212
      f+3     :     0.005523
      f-3     :     0.005051
 77 C s       :     2.787232  s :     2.787232
      pz      :     0.999435  p :     2.999553
      px      :     0.990428
      py      :     1.009690
      dz2     :     0.088006  d :     0.400253
      dxz     :     0.086068
      dyz     :     0.094793
      dx2y2   :     0.051808
      dxy     :     0.079578
      f0      :     0.007070  f :     0.043408
      f+1     :     0.009540
      f-1     :     0.005364
      f+2     :     0.008014
      f-2     :     0.003707
      f+3     :     0.005782
      f-3     :     0.003931
 78 C s       :     2.766531  s :     2.766531
      pz      :     0.999861  p :     3.013083
      px      :     1.008731
      py      :     1.004490
      dz2     :     0.098321  d :     0.422952
      dxz     :     0.111870
      dyz     :     0.067643
      dx2y2   :     0.092550
      dxy     :     0.052567
      f0      :     0.007497  f :     0.048211
      f+1     :     0.008371
      f-1     :     0.008385
      f+2     :     0.004627
      f-2     :     0.008887
      f+3     :     0.003813
      f-3     :     0.006631
 79 C s       :     2.783544  s :     2.783544
      pz      :     0.990955  p :     2.993588
      px      :     0.996233
      py      :     1.006400
      dz2     :     0.058620  d :     0.417101
      dxz     :     0.096639
      dyz     :     0.104706
      dx2y2   :     0.073130
      dxy     :     0.084007
      f0      :     0.007107  f :     0.045307
      f+1     :     0.008571
      f-1     :     0.004142
      f+2     :     0.007060
      f-2     :     0.005824
      f+3     :     0.008697
      f-3     :     0.003908
 80 H s       :     0.819675  s :     0.819675
      pz      :     0.014130  p :     0.063464
      px      :     0.015077
      py      :     0.034257
 81 H s       :     0.810368  s :     0.810368
      pz      :     0.012952  p :     0.058454
      px      :     0.025760
      py      :     0.019741
 82 H s       :     0.816177  s :     0.816177
      pz      :     0.018236  p :     0.059458
      px      :     0.018223
      py      :     0.023000
 83 H s       :     0.815196  s :     0.815196
      pz      :     0.019409  p :     0.065025
      px      :     0.013837
      py      :     0.031779
 84 H s       :     0.808928  s :     0.808928
      pz      :     0.022953  p :     0.064006
      px      :     0.014761
      py      :     0.026292
 85 H s       :     0.809998  s :     0.809998
      pz      :     0.013689  p :     0.065965
      px      :     0.022858
      py      :     0.029418
 86 H s       :     0.810630  s :     0.810630
      pz      :     0.012943  p :     0.063111
      px      :     0.013777
      py      :     0.036391
 87 H s       :     0.807126  s :     0.807126
      pz      :     0.022307  p :     0.068576
      px      :     0.026940
      py      :     0.019329
 88 H s       :     0.816197  s :     0.816197
      pz      :     0.018483  p :     0.064446
      px      :     0.020746
      py      :     0.025218
 89 H s       :     0.817867  s :     0.817867
      pz      :     0.022201  p :     0.061588
      px      :     0.013336
      py      :     0.026051


                      *****************************
                      * 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      6.1182     6.0000    -0.1182     3.9739     3.6514     0.3225
  1 C      6.1420     6.0000    -0.1420     3.9977     3.6742     0.3235
  2 C      6.1901     6.0000    -0.1901     4.0411     3.7166     0.3245
  3 C      6.1602     6.0000    -0.1602     3.9798     3.6574     0.3224
  4 C      6.2072     6.0000    -0.2072     3.9873     3.6575     0.3297
  5 H      0.9783     1.0000     0.0217     1.0014     0.9437     0.0577
  6 H      0.9093     1.0000     0.0907     0.9847     0.9347     0.0500
  7 H      0.9127     1.0000     0.0873     0.9912     0.9418     0.0494
  8 H      0.9205     1.0000     0.0795     0.9990     0.9463     0.0527
  9 H      0.9127     1.0000     0.0873     0.9876     0.9363     0.0513
 10 H      0.9091     1.0000     0.0909     0.9829     0.9303     0.0526
 11 H      0.9102     1.0000     0.0898     0.9829     0.9294     0.0535
 12 H      0.9141     1.0000     0.0859     0.9871     0.9350     0.0521
 13 H      0.9094     1.0000     0.0906     0.9841     0.9308     0.0534
 14 H      0.9046     1.0000     0.0954     0.9802     0.9274     0.0527
 15 C      6.1947     6.0000    -0.1947     3.9794     3.6427     0.3367
 16 C      6.2662     6.0000    -0.2662     3.9754     3.6316     0.3438
 17 C      6.1126     6.0000    -0.1126     3.9862     3.6586     0.3276
 18 C      6.1712     6.0000    -0.1712     4.0298     3.7021     0.3277
 19 C      6.1587     6.0000    -0.1587     4.0009     3.6686     0.3323
 20 H      0.9057     1.0000     0.0943     0.9816     0.9297     0.0519
 21 H      0.8892     1.0000     0.1108     0.9786     0.9288     0.0499
 22 H      0.8796     1.0000     0.1204     0.9732     0.9225     0.0506
 23 H      0.8894     1.0000     0.1106     0.9746     0.9232     0.0514
 24 H      0.9495     1.0000     0.0505     1.0063     0.9523     0.0540
 25 H      0.9029     1.0000     0.0971     0.9907     0.9409     0.0498
 26 H      0.9143     1.0000     0.0857     0.9882     0.9365     0.0517
 27 H      0.9178     1.0000     0.0822     0.9877     0.9368     0.0509
 28 H      0.9244     1.0000     0.0756     0.9988     0.9435     0.0553
 29 H      0.9059     1.0000     0.0941     0.9855     0.9337     0.0518
 30 C      6.1383     6.0000    -0.1383     4.0279     3.7177     0.3101
 31 C      6.1856     6.0000    -0.1856     4.0230     3.7075     0.3155
 32 C      6.1613     6.0000    -0.1613     4.0230     3.6974     0.3256
 33 C      6.0936     6.0000    -0.0936     3.9488     3.6290     0.3198
 34 C      6.2313     6.0000    -0.2313     4.0016     3.6748     0.3268
 35 H      0.9206     1.0000     0.0794     0.9870     0.9372     0.0498
 36 H      0.9189     1.0000     0.0811     0.9904     0.9386     0.0518
 37 H      0.9031     1.0000     0.0969     0.9783     0.9274     0.0509
 38 H      0.9279     1.0000     0.0721     0.9838     0.9313     0.0525
 39 H      0.9178     1.0000     0.0822     0.9883     0.9359     0.0525
 40 H      0.8944     1.0000     0.1056     0.9770     0.9247     0.0522
 41 H      0.9140     1.0000     0.0860     0.9846     0.9326     0.0520
 42 H      0.9791     1.0000     0.0209     1.0185     0.9612     0.0573
 43 H      0.9098     1.0000     0.0902     0.9832     0.9340     0.0492
 44 H      0.9070     1.0000     0.0930     0.9816     0.9287     0.0528
 45 C      6.1947     6.0000    -0.1947     3.9971     3.6667     0.3304
 46 C      6.2034     6.0000    -0.2034     4.0028     3.6643     0.3385
 47 C      6.0672     6.0000    -0.0672     3.9274     3.6024     0.3250
 48 C      6.1591     6.0000    -0.1591     4.0056     3.6845     0.3211
 49 C      6.1645     6.0000    -0.1645     4.0466     3.7281     0.3186
 50 H      0.9177     1.0000     0.0823     0.9861     0.9359     0.0502
 51 H      0.9028     1.0000     0.0972     0.9815     0.9289     0.0527
 52 H      0.8979     1.0000     0.1021     0.9821     0.9291     0.0530
 53 H      0.9232     1.0000     0.0768     0.9900     0.9333     0.0567
 54 H      0.9192     1.0000     0.0808     0.9949     0.9415     0.0534
 55 H      1.0305     1.0000    -0.0305     1.0729     1.0119     0.0610
 56 H      0.9012     1.0000     0.0988     0.9826     0.9343     0.0483
 57 H      0.9217     1.0000     0.0783     0.9857     0.9311     0.0546
 58 H      0.9058     1.0000     0.0942     0.9904     0.9389     0.0514
 59 H      0.9124     1.0000     0.0876     0.9853     0.9344     0.0509
 60 C      6.1608     6.0000    -0.1608     4.0207     3.7018     0.3189
 61 C      6.2164     6.0000    -0.2164     3.9999     3.6704     0.3294
 62 C      6.1421     6.0000    -0.1421     3.9882     3.6698     0.3184
 63 C      6.1896     6.0000    -0.1896     4.0193     3.6981     0.3212
 64 C      6.1684     6.0000    -0.1684     3.9962     3.6747     0.3215
 65 H      0.9140     1.0000     0.0860     0.9867     0.9353     0.0513
 66 H      0.9073     1.0000     0.0927     0.9845     0.9347     0.0498
 67 H      0.8954     1.0000     0.1046     0.9759     0.9211     0.0548
 68 H      0.9213     1.0000     0.0787     0.9853     0.9314     0.0539
 69 H      0.9255     1.0000     0.0745     0.9873     0.9337     0.0536
 70 H      0.9066     1.0000     0.0934     0.9849     0.9333     0.0516
 71 H      0.9119     1.0000     0.0881     0.9802     0.9292     0.0510
 72 H      0.9219     1.0000     0.0781     0.9820     0.9282     0.0537
 73 H      0.9249     1.0000     0.0751     0.9840     0.9293     0.0547
 74 H      0.8911     1.0000     0.1089     0.9782     0.9252     0.0530
 75 C      6.1691     6.0000    -0.1691     3.9468     3.6222     0.3246
 76 C      6.1957     6.0000    -0.1957     3.9860     3.6600     0.3260
 77 C      6.1687     6.0000    -0.1687     4.0086     3.6842     0.3244
 78 C      6.1362     6.0000    -0.1362     4.0005     3.6856     0.3149
 79 C      6.1916     6.0000    -0.1916     4.0092     3.6825     0.3267
 80 H      0.9064     1.0000     0.0936     0.9813     0.9295     0.0518
 81 H      0.9233     1.0000     0.0767     0.9835     0.9283     0.0552
 82 H      0.9159     1.0000     0.0841     0.9813     0.9276     0.0536
 83 H      0.9136     1.0000     0.0864     0.9891     0.9372     0.0519
 84 H      0.9158     1.0000     0.0842     0.9927     0.9401     0.0526
 85 H      0.8997     1.0000     0.1003     0.9852     0.9337     0.0515
 86 H      0.9026     1.0000     0.0974     0.9825     0.9322     0.0503
 87 H      0.9252     1.0000     0.0748     1.0000     0.9484     0.0517
 88 H      0.9127     1.0000     0.0873     0.9863     0.9348     0.0515
 89 H      0.9216     1.0000     0.0784     0.9872     0.9328     0.0545

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8911 B(  0-C ,  4-C ) :   0.9030 B(  0-C ,  5-H ) :   0.9532 
B(  0-C ,  6-H ) :   0.9489 B(  1-C ,  2-C ) :   0.9162 B(  1-C ,  7-H ) :   0.9609 
B(  1-C ,  8-H ) :   0.9531 B(  2-C ,  3-C ) :   0.9120 B(  2-C ,  9-H ) :   0.9532 
B(  2-C , 10-H ) :   0.9493 B(  3-C ,  4-C ) :   0.8913 B(  3-C , 11-H ) :   0.9498 
B(  3-C , 12-H ) :   0.9559 B(  4-C , 13-H ) :   0.9503 B(  4-C , 14-H ) :   0.9513 
B( 15-C , 16-C ) :   0.8682 B( 15-C , 19-C ) :   0.9034 B( 15-C , 20-H ) :   0.9499 
B( 15-C , 21-H ) :   0.9406 B( 16-C , 17-C ) :   0.8968 B( 16-C , 22-H ) :   0.9571 
B( 16-C , 23-H ) :   0.9461 B( 17-C , 18-C ) :   0.9072 B( 17-C , 24-H ) :   0.9613 
B( 17-C , 25-H ) :   0.9466 B( 18-C , 19-C ) :   0.9158 B( 18-C , 26-H ) :   0.9538 
B( 18-C , 27-H ) :   0.9435 B( 19-C , 28-H ) :   0.9491 B( 19-C , 29-H ) :   0.9533 
B( 30-C , 31-C ) :   0.9297 B( 30-C , 34-C ) :   0.9035 B( 30-C , 35-H ) :   0.9622 
B( 30-C , 36-H ) :   0.9532 B( 31-C , 32-C ) :   0.9066 B( 31-C , 37-H ) :   0.9534 
B( 31-C , 38-H ) :   0.9579 B( 32-C , 33-C ) :   0.9025 B( 32-C , 39-H ) :   0.9501 
B( 32-C , 40-H ) :   0.9526 B( 33-C , 34-C ) :   0.8864 B( 33-C , 41-H ) :   0.9468 
B( 33-C , 42-H ) :   0.9526 B( 34-C , 43-H ) :   0.9604 B( 34-C , 44-H ) :   0.9569 
B( 45-C , 46-C ) :   0.8929 B( 45-C , 49-C ) :   0.9199 B( 45-C , 50-H ) :   0.9574 
B( 45-C , 51-H ) :   0.9429 B( 46-C , 47-C ) :   0.8842 B( 46-C , 52-H ) :   0.9415 
B( 46-C , 53-H ) :   0.9566 B( 47-C , 48-C ) :   0.8763 B( 47-C , 54-H ) :   0.9453 
B( 47-C , 55-H ) :   0.9654 B( 48-C , 49-C ) :   0.9338 B( 48-C , 56-H ) :   0.9470 
B( 48-C , 57-H ) :   0.9496 B( 49-C , 58-H ) :   0.9435 B( 49-C , 59-H ) :   0.9501 
B( 60-C , 61-C ) :   0.9028 B( 60-C , 64-C ) :   0.9171 B( 60-C , 65-H ) :   0.9518 
B( 60-C , 66-H ) :   0.9527 B( 61-C , 62-C ) :   0.9027 B( 61-C , 67-H ) :   0.9405 
B( 61-C , 68-H ) :   0.9532 B( 62-C , 63-C ) :   0.9156 B( 62-C , 69-H ) :   0.9506 
B( 62-C , 70-H ) :   0.9427 B( 63-C , 64-C ) :   0.9037 B( 63-C , 71-H ) :   0.9583 
B( 63-C , 72-H ) :   0.9492 B( 64-C , 73-H ) :   0.9556 B( 64-C , 74-H ) :   0.9364 
B( 75-C , 76-C ) :   0.8912 B( 75-C , 79-C ) :   0.8935 B( 75-C , 80-H ) :   0.9439 
B( 75-C , 81-H ) :   0.9489 B( 76-C , 77-C ) :   0.9012 B( 76-C , 82-H ) :   0.9532 
B( 76-C , 83-H ) :   0.9485 B( 77-C , 78-C ) :   0.9149 B( 77-C , 84-H ) :   0.9507 
B( 77-C , 85-H ) :   0.9440 B( 78-C , 79-C ) :   0.9081 B( 78-C , 86-H ) :   0.9436 
B( 78-C , 87-H ) :   0.9525 B( 79-C , 88-H ) :   0.9517 B( 79-C , 89-H ) :   0.9512 



                *******************************************
                * 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 :   -0.183845
   1 C :   -0.192681
   2 C :   -0.237519
   3 C :   -0.211815
   4 C :   -0.244600
   5 H :    0.054144
   6 H :    0.114426
   7 H :    0.109471
   8 H :    0.107698
   9 H :    0.112270
  10 H :    0.113687
  11 H :    0.112610
  12 H :    0.111704
  13 H :    0.115968
  14 H :    0.120002
  15 C :   -0.256083
  16 C :   -0.302056
  17 C :   -0.172178
  18 C :   -0.222366
  19 C :   -0.204378
  20 H :    0.120198
  21 H :    0.132785
  22 H :    0.145108
  23 H :    0.132861
  24 H :    0.082154
  25 H :    0.117729
  26 H :    0.112600
  27 H :    0.106879
  28 H :    0.100972
  29 H :    0.118036
  30 C :   -0.189355
  31 C :   -0.238920
  32 C :   -0.217050
  33 C :   -0.153059
  34 C :   -0.282815
  35 H :    0.106439
  36 H :    0.106750
  37 H :    0.119910
  38 H :    0.101705
  39 H :    0.103748
  40 H :    0.135678
  41 H :    0.112094
  42 H :    0.054260
  43 H :    0.117157
  44 H :    0.121689
  45 C :   -0.241578
  46 C :   -0.239384
  47 C :   -0.144950
  48 C :   -0.205291
  49 C :   -0.206972
  50 H :    0.108646
  51 H :    0.117752
  52 H :    0.122533
  53 H :    0.101000
  54 H :    0.107326
  55 H :    0.013361
  56 H :    0.118797
  57 H :    0.104725
  58 H :    0.115953
  59 H :    0.109909
  60 C :   -0.217479
  61 C :   -0.256355
  62 C :   -0.199809
  63 C :   -0.239528
  64 C :   -0.214179
  65 H :    0.111460
  66 H :    0.116939
  67 H :    0.126349
  68 H :    0.105016
  69 H :    0.101084
  70 H :    0.119553
  71 H :    0.115312
  72 H :    0.104679
  73 H :    0.101359
  74 H :    0.128649
  75 C :   -0.215259
  76 C :   -0.244333
  77 C :   -0.211771
  78 C :   -0.194580
  79 C :   -0.238906
  80 H :    0.115908
  81 H :    0.101266
  82 H :    0.108916
  83 H :    0.111920
  84 H :    0.107877
  85 H :    0.120954
  86 H :    0.117897
  87 H :    0.105411
  88 H :    0.111001
  89 H :    0.106811
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.264996
   1 C :   -0.238158
   2 C :   -0.255315
   3 C :   -0.268656
   4 C :   -0.261744
   5 H :    0.123283
   6 H :    0.125716
   7 H :    0.120570
   8 H :    0.131077
   9 H :    0.128510
  10 H :    0.133312
  11 H :    0.133813
  12 H :    0.129768
  13 H :    0.133528
  14 H :    0.130046
  15 C :   -0.261025
  16 C :   -0.265365
  17 C :   -0.248030
  18 C :   -0.265851
  19 C :   -0.262162
  20 H :    0.128528
  21 H :    0.128179
  22 H :    0.133313
  23 H :    0.128477
  24 H :    0.121826
  25 H :    0.124069
  26 H :    0.133853
  27 H :    0.122261
  28 H :    0.139177
  29 H :    0.129573
  30 C :   -0.263356
  31 C :   -0.288501
  32 C :   -0.265983
  33 C :   -0.260435
  34 C :   -0.257325
  35 H :    0.127813
  36 H :    0.134248
  37 H :    0.134006
  38 H :    0.132025
  39 H :    0.143182
  40 H :    0.139947
  41 H :    0.138613
  42 H :    0.129485
  43 H :    0.120591
  44 H :    0.134004
  45 C :   -0.251587
  46 C :   -0.261748
  47 C :   -0.265875
  48 C :   -0.262162
  49 C :   -0.262379
  50 H :    0.116652
  51 H :    0.131518
  52 H :    0.130999
  53 H :    0.135852
  54 H :    0.132116
  55 H :    0.132446
  56 H :    0.122602
  57 H :    0.143822
  58 H :    0.138313
  59 H :    0.136157
  60 C :   -0.247270
  61 C :   -0.266705
  62 C :   -0.271183
  63 C :   -0.274031
  64 C :   -0.271612
  65 H :    0.128504
  66 H :    0.123408
  67 H :    0.136191
  68 H :    0.132060
  69 H :    0.139206
  70 H :    0.132381
  71 H :    0.126437
  72 H :    0.129284
  73 H :    0.142660
  74 H :    0.140169
  75 C :   -0.281961
  76 C :   -0.272529
  77 C :   -0.249842
  78 C :   -0.270372
  79 C :   -0.259786
  80 H :    0.126097
  81 H :    0.142729
  82 H :    0.134787
  83 H :    0.129780
  84 H :    0.136892
  85 H :    0.133057
  86 H :    0.135796
  87 H :    0.133455
  88 H :    0.129043
  89 H :    0.130739

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778485  s :     2.778485
      pz      :     1.017706  p :     3.040019
      px      :     1.002237
      py      :     1.020076
      dz2     :     0.098765  d :     0.401698
      dxz     :     0.059717
      dyz     :     0.080818
      dx2y2   :     0.063953
      dxy     :     0.098445
      f0      :     0.006048  f :     0.044795
      f+1     :     0.006423
      f-1     :     0.007026
      f+2     :     0.006598
      f-2     :     0.005685
      f+3     :     0.006908
      f-3     :     0.006108
  1 C s       :     2.788199  s :     2.788199
      pz      :     1.015159  p :     3.029432
      px      :     0.989662
      py      :     1.024611
      dz2     :     0.079096  d :     0.379020
      dxz     :     0.094163
      dyz     :     0.039044
      dx2y2   :     0.098157
      dxy     :     0.068559
      f0      :     0.004581  f :     0.041506
      f+1     :     0.006937
      f-1     :     0.004448
      f+2     :     0.005323
      f-2     :     0.007526
      f+3     :     0.005937
      f-3     :     0.006755
  2 C s       :     2.791924  s :     2.791924
      pz      :     1.006467  p :     3.027549
      px      :     1.002521
      py      :     1.018561
      dz2     :     0.062506  d :     0.392456
      dxz     :     0.084753
      dyz     :     0.091468
      dx2y2   :     0.073244
      dxy     :     0.080485
      f0      :     0.005938  f :     0.043386
      f+1     :     0.005806
      f-1     :     0.006621
      f+2     :     0.005762
      f-2     :     0.005993
      f+3     :     0.005480
      f-3     :     0.007786
  3 C s       :     2.789540  s :     2.789540
      pz      :     1.017526  p :     3.026223
      px      :     0.991561
      py      :     1.017137
      dz2     :     0.106890  d :     0.408645
      dxz     :     0.064675
      dyz     :     0.041329
      dx2y2   :     0.107570
      dxy     :     0.088181
      f0      :     0.005866  f :     0.044247
      f+1     :     0.004586
      f-1     :     0.004308
      f+2     :     0.008338
      f-2     :     0.006365
      f+3     :     0.007237
      f-3     :     0.007548
  4 C s       :     2.794007  s :     2.794007
      pz      :     1.010072  p :     3.027510
      px      :     0.993641
      py      :     1.023797
      dz2     :     0.081022  d :     0.397984
      dxz     :     0.103570
      dyz     :     0.062258
      dx2y2   :     0.066942
      dxy     :     0.084191
      f0      :     0.006244  f :     0.042243
      f+1     :     0.008122
      f-1     :     0.005037
      f+2     :     0.005387
      f-2     :     0.006317
      f+3     :     0.006460
      f-3     :     0.004677
  5 H s       :     0.808335  s :     0.808335
      pz      :     0.015100  p :     0.068382
      px      :     0.028108
      py      :     0.025173
  6 H s       :     0.804076  s :     0.804076
      pz      :     0.033006  p :     0.070208
      px      :     0.016425
      py      :     0.020777
  7 H s       :     0.806435  s :     0.806435
      pz      :     0.034617  p :     0.072995
      px      :     0.020647
      py      :     0.017731
  8 H s       :     0.799081  s :     0.799081
      pz      :     0.016589  p :     0.069842
      px      :     0.014936
      py      :     0.038317
  9 H s       :     0.804023  s :     0.804023
      pz      :     0.018981  p :     0.067467
      px      :     0.029808
      py      :     0.018679
 10 H s       :     0.804239  s :     0.804239
      pz      :     0.025162  p :     0.062449
      px      :     0.015370
      py      :     0.021917
 11 H s       :     0.804232  s :     0.804232
      pz      :     0.014339  p :     0.061954
      px      :     0.015154
      py      :     0.032461
 12 H s       :     0.804571  s :     0.804571
      pz      :     0.036844  p :     0.065661
      px      :     0.014294
      py      :     0.014523
 13 H s       :     0.802918  s :     0.802918
      pz      :     0.015623  p :     0.063555
      px      :     0.018136
      py      :     0.029795
 14 H s       :     0.803889  s :     0.803889
      pz      :     0.028055  p :     0.066065
      px      :     0.021120
      py      :     0.016890
 15 C s       :     2.794025  s :     2.794025
      pz      :     0.996460  p :     3.047615
      px      :     1.042425
      py      :     1.008730
      dz2     :     0.097210  d :     0.378085
      dxz     :     0.055065
      dyz     :     0.092534
      dx2y2   :     0.057292
      dxy     :     0.075983
      f0      :     0.006009  f :     0.041299
      f+1     :     0.006559
      f-1     :     0.007854
      f+2     :     0.007857
      f-2     :     0.005969
      f+3     :     0.004297
      f-3     :     0.002754
 16 C s       :     2.793329  s :     2.793329
      pz      :     1.001221  p :     3.043572
      px      :     1.041100
      py      :     1.001252
      dz2     :     0.075089  d :     0.387619
      dxz     :     0.093630
      dyz     :     0.086402
      dx2y2   :     0.075180
      dxy     :     0.057317
      f0      :     0.007618  f :     0.040844
      f+1     :     0.004765
      f-1     :     0.007269
      f+2     :     0.005405
      f-2     :     0.005371
      f+3     :     0.005251
      f-3     :     0.005166
 17 C s       :     2.784840  s :     2.784840
      pz      :     1.002377  p :     3.030639
      px      :     1.032257
      py      :     0.996004
      dz2     :     0.092760  d :     0.389241
      dxz     :     0.058719
      dyz     :     0.099544
      dx2y2   :     0.086268
      dxy     :     0.051950
      f0      :     0.007815  f :     0.043311
      f+1     :     0.008538
      f-1     :     0.008222
      f+2     :     0.003218
      f-2     :     0.005450
      f+3     :     0.006129
      f-3     :     0.003939
 18 C s       :     2.781162  s :     2.781162
      pz      :     1.004956  p :     3.033498
      px      :     1.022714
      py      :     1.005828
      dz2     :     0.094039  d :     0.404871
      dxz     :     0.074055
      dyz     :     0.088030
      dx2y2   :     0.057148
      dxy     :     0.091599
      f0      :     0.007483  f :     0.046320
      f+1     :     0.006820
      f-1     :     0.010954
      f+2     :     0.006344
      f-2     :     0.003907
      f+3     :     0.005230
      f-3     :     0.005582
 19 C s       :     2.795895  s :     2.795895
      pz      :     0.997690  p :     3.023140
      px      :     1.028230
      py      :     0.997220
      dz2     :     0.060699  d :     0.400063
      dxz     :     0.090625
      dyz     :     0.096910
      dx2y2   :     0.082573
      dxy     :     0.069256
      f0      :     0.007175  f :     0.043063
      f+1     :     0.002528
      f-1     :     0.009016
      f+2     :     0.006566
      f-2     :     0.004784
      f+3     :     0.007083
      f-3     :     0.005910
 20 H s       :     0.803955  s :     0.803955
      pz      :     0.015309  p :     0.067517
      px      :     0.035817
      py      :     0.016391
 21 H s       :     0.802866  s :     0.802866
      pz      :     0.014592  p :     0.068955
      px      :     0.022772
      py      :     0.031591
 22 H s       :     0.796053  s :     0.796053
      pz      :     0.028429  p :     0.070634
      px      :     0.025419
      py      :     0.016786
 23 H s       :     0.804252  s :     0.804252
      pz      :     0.019408  p :     0.067271
      px      :     0.032723
      py      :     0.015140
 24 H s       :     0.802772  s :     0.802772
      pz      :     0.018257  p :     0.075402
      px      :     0.040852
      py      :     0.016293
 25 H s       :     0.804890  s :     0.804890
      pz      :     0.020527  p :     0.071042
      px      :     0.020283
      py      :     0.030231
 26 H s       :     0.798780  s :     0.798780
      pz      :     0.018482  p :     0.067367
      px      :     0.033377
      py      :     0.015507
 27 H s       :     0.808762  s :     0.808762
      pz      :     0.016718  p :     0.068976
      px      :     0.027660
      py      :     0.024598
 28 H s       :     0.799607  s :     0.799607
      pz      :     0.018193  p :     0.061216
      px      :     0.028299
      py      :     0.014725
 29 H s       :     0.803832  s :     0.803832
      pz      :     0.023729  p :     0.066595
      px      :     0.028128
      py      :     0.014738
 30 C s       :     2.756333  s :     2.756333
      pz      :     1.021491  p :     3.021218
      px      :     1.014828
      py      :     0.984899
      dz2     :     0.113208  d :     0.435188
      dxz     :     0.066438
      dyz     :     0.057092
      dx2y2   :     0.081768
      dxy     :     0.116681
      f0      :     0.005604  f :     0.050617
      f+1     :     0.008557
      f-1     :     0.004411
      f+2     :     0.008331
      f-2     :     0.007471
      f+3     :     0.007535
      f-3     :     0.008707
 31 C s       :     2.752364  s :     2.752364
      pz      :     1.019164  p :     3.023096
      px      :     1.014570
      py      :     0.989361
      dz2     :     0.070433  d :     0.459555
      dxz     :     0.096569
      dyz     :     0.105552
      dx2y2   :     0.108654
      dxy     :     0.078348
      f0      :     0.007529  f :     0.053486
      f+1     :     0.008255
      f-1     :     0.006613
      f+2     :     0.007936
      f-2     :     0.006747
      f+3     :     0.006831
      f-3     :     0.009576
 32 C s       :     2.775546  s :     2.775546
      pz      :     1.024347  p :     3.023689
      px      :     1.004151
      py      :     0.995191
      dz2     :     0.097142  d :     0.418612
      dxz     :     0.038875
      dyz     :     0.084852
      dx2y2   :     0.100043
      dxy     :     0.097700
      f0      :     0.003699  f :     0.048136
      f+1     :     0.004919
      f-1     :     0.008236
      f+2     :     0.005975
      f-2     :     0.009857
      f+3     :     0.006787
      f-3     :     0.008663
 33 C s       :     2.775281  s :     2.775281
      pz      :     1.012774  p :     3.031750
      px      :     1.012908
      py      :     1.006069
      dz2     :     0.058053  d :     0.406947
      dxz     :     0.082743
      dyz     :     0.098395
      dx2y2   :     0.077068
      dxy     :     0.090689
      f0      :     0.004193  f :     0.046457
      f+1     :     0.008494
      f-1     :     0.005846
      f+2     :     0.005818
      f-2     :     0.006915
      f+3     :     0.008480
      f-3     :     0.006712
 34 C s       :     2.774913  s :     2.774913
      pz      :     1.017136  p :     3.026449
      px      :     1.012255
      py      :     0.997059
      dz2     :     0.068679  d :     0.410331
      dxz     :     0.079876
      dyz     :     0.084683
      dx2y2   :     0.099013
      dxy     :     0.078080
      f0      :     0.004678  f :     0.045632
      f+1     :     0.004983
      f-1     :     0.007770
      f+2     :     0.007389
      f-2     :     0.004999
      f+3     :     0.008960
      f-3     :     0.006853
 35 H s       :     0.799915  s :     0.799915
      pz      :     0.036271  p :     0.072272
      px      :     0.018823
      py      :     0.017178
 36 H s       :     0.800406  s :     0.800406
      pz      :     0.015444  p :     0.065346
      px      :     0.024000
      py      :     0.025902
 37 H s       :     0.802069  s :     0.802069
      pz      :     0.021043  p :     0.063925
      px      :     0.014256
      py      :     0.028626
 38 H s       :     0.798277  s :     0.798277
      pz      :     0.024016  p :     0.069697
      px      :     0.028618
      py      :     0.017064
 39 H s       :     0.791697  s :     0.791697
      pz      :     0.032617  p :     0.065120
      px      :     0.015261
      py      :     0.017242
 40 H s       :     0.795219  s :     0.795219
      pz      :     0.013564  p :     0.064833
      px      :     0.034604
      py      :     0.016666
 41 H s       :     0.796454  s :     0.796454
      pz      :     0.028595  p :     0.064933
      px      :     0.019534
      py      :     0.016804
 42 H s       :     0.800286  s :     0.800286
      pz      :     0.024189  p :     0.070228
      px      :     0.017730
      py      :     0.028309
 43 H s       :     0.805093  s :     0.805093
      pz      :     0.022898  p :     0.074316
      px      :     0.033500
      py      :     0.017918
 44 H s       :     0.801760  s :     0.801760
      pz      :     0.031591  p :     0.064236
      px      :     0.015152
      py      :     0.017492
 45 C s       :     2.798899  s :     2.798899
      pz      :     0.993790  p :     3.026675
      px      :     1.030711
      py      :     1.002174
      dz2     :     0.089021  d :     0.384387
      dxz     :     0.074916
      dyz     :     0.087255
      dx2y2   :     0.044767
      dxy     :     0.088427
      f0      :     0.007831  f :     0.041627
      f+1     :     0.004662
      f-1     :     0.007095
      f+2     :     0.008222
      f-2     :     0.005289
      f+3     :     0.003933
      f-3     :     0.004594
 46 C s       :     2.809544  s :     2.809544
      pz      :     1.006167  p :     3.025390
      px      :     1.024188
      py      :     0.995036
      dz2     :     0.075132  d :     0.385649
      dxz     :     0.063330
      dyz     :     0.097787
      dx2y2   :     0.074917
      dxy     :     0.074484
      f0      :     0.005829  f :     0.041164
      f+1     :     0.004828
      f-1     :     0.007777
      f+2     :     0.005725
      f-2     :     0.006594
      f+3     :     0.005793
      f-3     :     0.004618
 47 C s       :     2.788931  s :     2.788931
      pz      :     1.008547  p :     3.032800
      px      :     1.025134
      py      :     0.999119
      dz2     :     0.072417  d :     0.401638
      dxz     :     0.061110
      dyz     :     0.106960
      dx2y2   :     0.083833
      dxy     :     0.077318
      f0      :     0.006072  f :     0.042506
      f+1     :     0.004909
      f-1     :     0.007719
      f+2     :     0.005802
      f-2     :     0.005678
      f+3     :     0.005369
      f-3     :     0.006957
 48 C s       :     2.781654  s :     2.781654
      pz      :     0.998650  p :     3.022359
      px      :     1.016542
      py      :     1.007168
      dz2     :     0.075526  d :     0.412041
      dxz     :     0.076756
      dyz     :     0.102939
      dx2y2   :     0.091276
      dxy     :     0.065543
      f0      :     0.007309  f :     0.046109
      f+1     :     0.004955
      f-1     :     0.007333
      f+2     :     0.006219
      f-2     :     0.008846
      f+3     :     0.006889
      f-3     :     0.004558
 49 C s       :     2.785267  s :     2.785267
      pz      :     1.010776  p :     3.030577
      px      :     1.014796
      py      :     1.005005
      dz2     :     0.061919  d :     0.400732
      dxz     :     0.084753
      dyz     :     0.094234
      dx2y2   :     0.085841
      dxy     :     0.073985
      f0      :     0.005449  f :     0.045803
      f+1     :     0.003824
      f-1     :     0.010354
      f+2     :     0.007267
      f-2     :     0.006074
      f+3     :     0.006088
      f-3     :     0.006746
 50 H s       :     0.808864  s :     0.808864
      pz      :     0.019565  p :     0.074484
      px      :     0.034516
      py      :     0.020403
 51 H s       :     0.806530  s :     0.806530
      pz      :     0.014842  p :     0.061952
      px      :     0.021952
      py      :     0.025158
 52 H s       :     0.807355  s :     0.807355
      pz      :     0.026688  p :     0.061647
      px      :     0.019689
      py      :     0.015270
 53 H s       :     0.803507  s :     0.803507
      pz      :     0.013407  p :     0.060641
      px      :     0.032477
      py      :     0.014758
 54 H s       :     0.804082  s :     0.804082
      pz      :     0.025576  p :     0.063803
      px      :     0.016459
      py      :     0.021767
 55 H s       :     0.796166  s :     0.796166
      pz      :     0.017922  p :     0.071389
      px      :     0.034099
      py      :     0.019368
 56 H s       :     0.805170  s :     0.805170
      pz      :     0.019307  p :     0.072228
      px      :     0.035984
      py      :     0.016937
 57 H s       :     0.795093  s :     0.795093
      pz      :     0.020112  p :     0.061085
      px      :     0.017169
      py      :     0.023804
 58 H s       :     0.798343  s :     0.798343
      pz      :     0.015177  p :     0.063344
      px      :     0.032045
      py      :     0.016122
 59 H s       :     0.797035  s :     0.797035
      pz      :     0.025598  p :     0.066808
      px      :     0.025851
      py      :     0.015358
 60 C s       :     2.781803  s :     2.781803
      pz      :     0.978216  p :     3.029167
      px      :     1.001141
      py      :     1.049809
      dz2     :     0.102224  d :     0.393707
      dxz     :     0.092100
      dyz     :     0.057358
      dx2y2   :     0.040346
      dxy     :     0.101679
      f0      :     0.005990  f :     0.042592
      f+1     :     0.009378
      f-1     :     0.006508
      f+2     :     0.005635
      f-2     :     0.006033
      f+3     :     0.005781
      f-3     :     0.003267
 61 C s       :     2.795608  s :     2.795608
      pz      :     0.978471  p :     3.024760
      px      :     1.010692
      py      :     1.035597
      dz2     :     0.078922  d :     0.402822
      dxz     :     0.101273
      dyz     :     0.075554
      dx2y2   :     0.065030
      dxy     :     0.082042
      f0      :     0.008934  f :     0.043516
      f+1     :     0.007175
      f-1     :     0.004678
      f+2     :     0.005521
      f-2     :     0.005239
      f+3     :     0.005226
      f-3     :     0.006744
 62 C s       :     2.778301  s :     2.778301
      pz      :     0.994642  p :     3.026810
      px      :     1.005737
      py      :     1.026432
      dz2     :     0.079099  d :     0.419814
      dxz     :     0.109907
      dyz     :     0.069999
      dx2y2   :     0.078333
      dxy     :     0.082476
      f0      :     0.009354  f :     0.046258
      f+1     :     0.007641
      f-1     :     0.004751
      f+2     :     0.005908
      f-2     :     0.005721
      f+3     :     0.005204
      f-3     :     0.007679
 63 C s       :     2.775378  s :     2.775378
      pz      :     0.991750  p :     3.024970
      px      :     0.993077
      py      :     1.040142
      dz2     :     0.111550  d :     0.427535
      dxz     :     0.096879
      dyz     :     0.067969
      dx2y2   :     0.054760
      dxy     :     0.096378
      f0      :     0.006599  f :     0.046149
      f+1     :     0.009222
      f-1     :     0.008000
      f+2     :     0.007538
      f-2     :     0.006708
      f+3     :     0.004447
      f-3     :     0.003635
 64 C s       :     2.785520  s :     2.785520
      pz      :     0.996602  p :     3.023153
      px      :     1.003128
      py      :     1.023424
      dz2     :     0.075757  d :     0.416148
      dxz     :     0.098104
      dyz     :     0.087581
      dx2y2   :     0.089304
      dxy     :     0.065402
      f0      :     0.005861  f :     0.046792
      f+1     :     0.012000
      f-1     :     0.003378
      f+2     :     0.006391
      f-2     :     0.006288
      f+3     :     0.004513
      f-3     :     0.008360
 65 H s       :     0.802991  s :     0.802991
      pz      :     0.016839  p :     0.068505
      px      :     0.023890
      py      :     0.027776
 66 H s       :     0.805328  s :     0.805328
      pz      :     0.016082  p :     0.071264
      px      :     0.022269
      py      :     0.032912
 67 H s       :     0.806527  s :     0.806527
      pz      :     0.020482  p :     0.057282
      px      :     0.016025
      py      :     0.020776
 68 H s       :     0.803081  s :     0.803081
      pz      :     0.016126  p :     0.064860
      px      :     0.016104
      py      :     0.032630
 69 H s       :     0.796164  s :     0.796164
      pz      :     0.015736  p :     0.064630
      px      :     0.015745
      py      :     0.033149
 70 H s       :     0.802905  s :     0.802905
      pz      :     0.023550  p :     0.064713
      px      :     0.018225
      py      :     0.022938
 71 H s       :     0.803839  s :     0.803839
      pz      :     0.015940  p :     0.069725
      px      :     0.029053
      py      :     0.024731
 72 H s       :     0.806914  s :     0.806914
      pz      :     0.013613  p :     0.063802
      px      :     0.018381
      py      :     0.031808
 73 H s       :     0.794885  s :     0.794885
      pz      :     0.015512  p :     0.062455
      px      :     0.014637
      py      :     0.032305
 74 H s       :     0.801801  s :     0.801801
      pz      :     0.026591  p :     0.058030
      px      :     0.011225
      py      :     0.020214
 75 C s       :     2.785514  s :     2.785514
      pz      :     1.008952  p :     3.025262
      px      :     1.004055
      py      :     1.012255
      dz2     :     0.113743  d :     0.423246
      dxz     :     0.093432
      dyz     :     0.083198
      dx2y2   :     0.062028
      dxy     :     0.070845
      f0      :     0.008428  f :     0.047939
      f+1     :     0.008134
      f-1     :     0.008996
      f+2     :     0.007405
      f-2     :     0.007536
      f+3     :     0.002867
      f-3     :     0.004572
 76 C s       :     2.789713  s :     2.789713
      pz      :     1.017116  p :     3.022400
      px      :     0.988000
      py      :     1.017283
      dz2     :     0.070827  d :     0.413916
      dxz     :     0.095623
      dyz     :     0.102754
      dx2y2   :     0.073481
      dxy     :     0.071231
      f0      :     0.010946  f :     0.046500
      f+1     :     0.007759
      f-1     :     0.003684
      f+2     :     0.006486
      f-2     :     0.007152
      f+3     :     0.005498
      f-3     :     0.004975
 77 C s       :     2.793428  s :     2.793428
      pz      :     1.003018  p :     3.023168
      px      :     0.999279
      py      :     1.020871
      dz2     :     0.085656  d :     0.390106
      dxz     :     0.086316
      dyz     :     0.091497
      dx2y2   :     0.050068
      dxy     :     0.076570
      f0      :     0.007047  f :     0.043140
      f+1     :     0.009598
      f-1     :     0.005277
      f+2     :     0.007887
      f-2     :     0.003700
      f+3     :     0.005754
      f-3     :     0.003876
 78 C s       :     2.772270  s :     2.772270
      pz      :     1.004829  p :     3.037693
      px      :     1.016449
      py      :     1.016415
      dz2     :     0.095811  d :     0.412426
      dxz     :     0.109419
      dyz     :     0.066966
      dx2y2   :     0.089233
      dxy     :     0.050997
      f0      :     0.007423  f :     0.047982
      f+1     :     0.008536
      f-1     :     0.008306
      f+2     :     0.004611
      f-2     :     0.008775
      f+3     :     0.003903
      f-3     :     0.006429
 79 C s       :     2.789829  s :     2.789829
      pz      :     0.999442  p :     3.017554
      px      :     0.999967
      py      :     1.018145
      dz2     :     0.059057  d :     0.407369
      dxz     :     0.094410
      dyz     :     0.099903
      dx2y2   :     0.072938
      dxy     :     0.081060
      f0      :     0.007085  f :     0.045034
      f+1     :     0.008622
      f-1     :     0.004118
      f+2     :     0.007017
      f-2     :     0.005653
      f+3     :     0.008638
      f-3     :     0.003901
 80 H s       :     0.809250  s :     0.809250
      pz      :     0.014725  p :     0.064653
      px      :     0.015716
      py      :     0.034212
 81 H s       :     0.797516  s :     0.797516
      pz      :     0.013552  p :     0.059755
      px      :     0.026189
      py      :     0.020013
 82 H s       :     0.804566  s :     0.804566
      pz      :     0.018757  p :     0.060647
      px      :     0.018629
      py      :     0.023261
 83 H s       :     0.803950  s :     0.803950
      pz      :     0.019983  p :     0.066270
      px      :     0.014470
      py      :     0.031818
 84 H s       :     0.798047  s :     0.798047
      pz      :     0.023284  p :     0.065062
      px      :     0.015347
      py      :     0.026430
 85 H s       :     0.799982  s :     0.799982
      pz      :     0.014298  p :     0.066960
      px      :     0.023261
      py      :     0.029401
 86 H s       :     0.799893  s :     0.799893
      pz      :     0.013596  p :     0.064311
      px      :     0.014405
      py      :     0.036310
 87 H s       :     0.796717  s :     0.796717
      pz      :     0.022724  p :     0.069828
      px      :     0.027341
      py      :     0.019763
 88 H s       :     0.805233  s :     0.805233
      pz      :     0.019118  p :     0.065725
      px      :     0.021149
      py      :     0.025458
 89 H s       :     0.806454  s :     0.806454
      pz      :     0.022657  p :     0.062807
      px      :     0.013931
      py      :     0.026219


                      *****************************
                      * 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      6.1838     6.0000    -0.1838     3.9748     3.6566     0.3181
  1 C      6.1927     6.0000    -0.1927     3.9833     3.6640     0.3193
  2 C      6.2375     6.0000    -0.2375     4.0227     3.7023     0.3205
  3 C      6.2118     6.0000    -0.2118     3.9703     3.6521     0.3182
  4 C      6.2446     6.0000    -0.2446     3.9644     3.6392     0.3252
  5 H      0.9459     1.0000     0.0541     1.0000     0.9440     0.0560
  6 H      0.8856     1.0000     0.1144     0.9764     0.9275     0.0489
  7 H      0.8905     1.0000     0.1095     0.9836     0.9353     0.0483
  8 H      0.8923     1.0000     0.1077     0.9925     0.9411     0.0514
  9 H      0.8877     1.0000     0.1123     0.9781     0.9278     0.0502
 10 H      0.8863     1.0000     0.1137     0.9755     0.9239     0.0516
 11 H      0.8874     1.0000     0.1126     0.9743     0.9218     0.0525
 12 H      0.8883     1.0000     0.1117     0.9777     0.9267     0.0510
 13 H      0.8840     1.0000     0.1160     0.9748     0.9225     0.0522
 14 H      0.8800     1.0000     0.1200     0.9732     0.9217     0.0515
 15 C      6.2561     6.0000    -0.2561     3.9807     3.6486     0.3320
 16 C      6.3021     6.0000    -0.3021     3.9445     3.6055     0.3389
 17 C      6.1722     6.0000    -0.1722     3.9608     3.6377     0.3231
 18 C      6.2224     6.0000    -0.2224     3.9954     3.6720     0.3234
 19 C      6.2044     6.0000    -0.2044     3.9682     3.6405     0.3277
 20 H      0.8798     1.0000     0.1202     0.9746     0.9240     0.0506
 21 H      0.8672     1.0000     0.1328     0.9771     0.9285     0.0486
 22 H      0.8549     1.0000     0.1451     0.9645     0.9154     0.0491
 23 H      0.8671     1.0000     0.1329     0.9699     0.9198     0.0501
 24 H      0.9178     1.0000     0.0822     1.0039     0.9513     0.0526
 25 H      0.8823     1.0000     0.1177     0.9865     0.9378     0.0486
 26 H      0.8874     1.0000     0.1126     0.9814     0.9310     0.0504
 27 H      0.8931     1.0000     0.1069     0.9851     0.9354     0.0497
 28 H      0.8990     1.0000     0.1010     0.9954     0.9415     0.0539
 29 H      0.8820     1.0000     0.1180     0.9782     0.9276     0.0506
 30 C      6.1894     6.0000    -0.1894     3.9974     3.6910     0.3064
 31 C      6.2389     6.0000    -0.2389     4.0018     3.6906     0.3113
 32 C      6.2170     6.0000    -0.2170     4.0053     3.6842     0.3212
 33 C      6.1531     6.0000    -0.1531     3.9364     3.6212     0.3152
 34 C      6.2828     6.0000    -0.2828     3.9868     3.6643     0.3225
 35 H      0.8936     1.0000     0.1064     0.9797     0.9311     0.0486
 36 H      0.8933     1.0000     0.1067     0.9812     0.9305     0.0507
 37 H      0.8801     1.0000     0.1199     0.9713     0.9215     0.0498
 38 H      0.8983     1.0000     0.1017     0.9763     0.9251     0.0512
 39 H      0.8963     1.0000     0.1037     0.9805     0.9290     0.0515
 40 H      0.8643     1.0000     0.1357     0.9692     0.9184     0.0508
 41 H      0.8879     1.0000     0.1121     0.9753     0.9245     0.0508
 42 H      0.9457     1.0000     0.0543     1.0157     0.9599     0.0558
 43 H      0.8828     1.0000     0.1172     0.9721     0.9241     0.0481
 44 H      0.8783     1.0000     0.1217     0.9724     0.9209     0.0515
 45 C      6.2416     6.0000    -0.2416     3.9800     3.6538     0.3262
 46 C      6.2394     6.0000    -0.2394     3.9844     3.6508     0.3337
 47 C      6.1449     6.0000    -0.1449     3.9425     3.6219     0.3206
 48 C      6.2053     6.0000    -0.2053     3.9858     3.6690     0.3168
 49 C      6.2070     6.0000    -0.2070     4.0175     3.7032     0.3143
 50 H      0.8914     1.0000     0.1086     0.9797     0.9307     0.0490
 51 H      0.8822     1.0000     0.1178     0.9749     0.9232     0.0517
 52 H      0.8775     1.0000     0.1225     0.9748     0.9228     0.0520
 53 H      0.8990     1.0000     0.1010     0.9838     0.9284     0.0555
 54 H      0.8927     1.0000     0.1073     0.9858     0.9337     0.0521
 55 H      0.9866     1.0000     0.0134     1.0577     0.9985     0.0593
 56 H      0.8812     1.0000     0.1188     0.9777     0.9303     0.0474
 57 H      0.8953     1.0000     0.1047     0.9783     0.9249     0.0534
 58 H      0.8840     1.0000     0.1160     0.9833     0.9328     0.0505
 59 H      0.8901     1.0000     0.1099     0.9800     0.9299     0.0500
 60 C      6.2175     6.0000    -0.2175     4.0135     3.6982     0.3152
 61 C      6.2564     6.0000    -0.2564     3.9894     3.6646     0.3248
 62 C      6.1998     6.0000    -0.1998     3.9817     3.6673     0.3143
 63 C      6.2395     6.0000    -0.2395     3.9957     3.6784     0.3172
 64 C      6.2142     6.0000    -0.2142     3.9861     3.6689     0.3172
 65 H      0.8885     1.0000     0.1115     0.9769     0.9266     0.0503
 66 H      0.8831     1.0000     0.1169     0.9757     0.9269     0.0488
 67 H      0.8737     1.0000     0.1263     0.9693     0.9155     0.0538
 68 H      0.8950     1.0000     0.1050     0.9758     0.9230     0.0528
 69 H      0.8989     1.0000     0.1011     0.9771     0.9246     0.0525
 70 H      0.8804     1.0000     0.1196     0.9782     0.9277     0.0504
 71 H      0.8847     1.0000     0.1153     0.9703     0.9204     0.0498
 72 H      0.8953     1.0000     0.1047     0.9730     0.9203     0.0527
 73 H      0.8986     1.0000     0.1014     0.9739     0.9203     0.0537
 74 H      0.8714     1.0000     0.1286     0.9720     0.9198     0.0521
 75 C      6.2153     6.0000    -0.2153     3.9263     3.6062     0.3200
 76 C      6.2443     6.0000    -0.2443     3.9649     3.6431     0.3218
 77 C      6.2118     6.0000    -0.2118     3.9852     3.6650     0.3201
 78 C      6.1946     6.0000    -0.1946     3.9928     3.6821     0.3106
 79 C      6.2389     6.0000    -0.2389     3.9778     3.6553     0.3226
 80 H      0.8841     1.0000     0.1159     0.9783     0.9276     0.0507
 81 H      0.8987     1.0000     0.1013     0.9756     0.9214     0.0541
 82 H      0.8911     1.0000     0.1089     0.9739     0.9213     0.0526
 83 H      0.8881     1.0000     0.1119     0.9811     0.9303     0.0508
 84 H      0.8921     1.0000     0.1079     0.9842     0.9326     0.0515
 85 H      0.8790     1.0000     0.1210     0.9815     0.9311     0.0504
 86 H      0.8821     1.0000     0.1179     0.9765     0.9271     0.0494
 87 H      0.8946     1.0000     0.1054     0.9918     0.9414     0.0504
 88 H      0.8890     1.0000     0.1110     0.9785     0.9280     0.0505
 89 H      0.8932     1.0000     0.1068     0.9819     0.9288     0.0531

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9027 B(  0-C ,  4-C ) :   0.9112 B(  0-C ,  5-H ) :   0.9386 
B(  0-C ,  6-H ) :   0.9366 B(  1-C ,  2-C ) :   0.9205 B(  1-C ,  7-H ) :   0.9478 
B(  1-C ,  8-H ) :   0.9398 B(  2-C ,  3-C ) :   0.9230 B(  2-C ,  9-H ) :   0.9400 
B(  2-C , 10-H ) :   0.9356 B(  3-C ,  4-C ) :   0.9029 B(  3-C , 11-H ) :   0.9333 
B(  3-C , 12-H ) :   0.9431 B(  4-C , 13-H ) :   0.9343 B(  4-C , 14-H ) :   0.9379 
B( 15-C , 16-C ) :   0.8808 B( 15-C , 19-C ) :   0.9075 B( 15-C , 20-H ) :   0.9348 
B( 15-C , 21-H ) :   0.9279 B( 16-C , 17-C ) :   0.8940 B( 16-C , 22-H ) :   0.9413 
B( 16-C , 23-H ) :   0.9317 B( 17-C , 18-C ) :   0.9074 B( 17-C , 24-H ) :   0.9537 
B( 17-C , 25-H ) :   0.9326 B( 18-C , 19-C ) :   0.9181 B( 18-C , 26-H ) :   0.9400 
B( 18-C , 27-H ) :   0.9331 B( 19-C , 28-H ) :   0.9329 B( 19-C , 29-H ) :   0.9402 
B( 30-C , 31-C ) :   0.9339 B( 30-C , 34-C ) :   0.9087 B( 30-C , 35-H ) :   0.9511 
B( 30-C , 36-H ) :   0.9368 B( 31-C , 32-C ) :   0.9144 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9451 B( 32-C , 33-C ) :   0.9108 B( 32-C , 39-H ) :   0.9336 
B( 32-C , 40-H ) :   0.9385 B( 33-C , 34-C ) :   0.8953 B( 33-C , 41-H ) :   0.9332 
B( 33-C , 42-H ) :   0.9392 B( 34-C , 43-H ) :   0.9459 B( 34-C , 44-H ) :   0.9423 
B( 45-C , 46-C ) :   0.8999 B( 45-C , 49-C ) :   0.9228 B( 45-C , 50-H ) :   0.9484 
B( 45-C , 51-H ) :   0.9286 B( 46-C , 47-C ) :   0.9021 B( 46-C , 52-H ) :   0.9277 
B( 46-C , 53-H ) :   0.9389 B( 47-C , 48-C ) :   0.8894 B( 47-C , 54-H ) :   0.9293 
B( 47-C , 55-H ) :   0.9564 B( 48-C , 49-C ) :   0.9412 B( 48-C , 56-H ) :   0.9359 
B( 48-C , 57-H ) :   0.9342 B( 49-C , 58-H ) :   0.9317 B( 49-C , 59-H ) :   0.9376 
B( 60-C , 61-C ) :   0.9089 B( 60-C , 64-C ) :   0.9302 B( 60-C , 65-H ) :   0.9391 
B( 60-C , 66-H ) :   0.9419 B( 61-C , 62-C ) :   0.9170 B( 61-C , 67-H ) :   0.9257 
B( 61-C , 68-H ) :   0.9400 B( 62-C , 63-C ) :   0.9218 B( 62-C , 69-H ) :   0.9380 
B( 62-C , 70-H ) :   0.9310 B( 63-C , 64-C ) :   0.9126 B( 63-C , 71-H ) :   0.9448 
B( 63-C , 72-H ) :   0.9341 B( 64-C , 73-H ) :   0.9415 B( 64-C , 74-H ) :   0.9236 
B( 75-C , 76-C ) :   0.8998 B( 75-C , 79-C ) :   0.8966 B( 75-C , 80-H ) :   0.9338 
B( 75-C , 81-H ) :   0.9352 B( 76-C , 77-C ) :   0.9044 B( 76-C , 82-H ) :   0.9407 
B( 76-C , 83-H ) :   0.9364 B( 77-C , 78-C ) :   0.9269 B( 77-C , 84-H ) :   0.9378 
B( 77-C , 85-H ) :   0.9325 B( 78-C , 79-C ) :   0.9138 B( 78-C , 86-H ) :   0.9320 
B( 78-C , 87-H ) :   0.9416 B( 79-C , 88-H ) :   0.9379 B( 79-C , 89-H ) :   0.9395 



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

Total time                : 1798.757 sec
Integral trafo            :   17.813 sec (  1.0%)
FC preparation            :   38.922 sec (  2.2%)
I/O of integrals          :    0.567 sec (  0.0%)
K(i,j) Operators          :  101.841 sec (  5.7%)
T(i,j) pair energies      :    9.531 sec (  0.5%)
V-calculation             :    0.147 sec (  0.0%)
V**(-1/2)                 :    0.834 sec (  0.0%)
Gamma(ia|P)               :   93.334 sec (  5.2%)
Gamma-Trafo               :    6.824 sec (  0.4%)
D(virtual)                :    2.857 sec (  0.2%)
D(internal)               :  231.004 sec ( 12.8%)
W(virtual)                :    5.713 sec (  0.3%)
W(internal)               :  507.699 sec ( 28.2%)
L(virtual)                :  105.632 sec (  5.9%)
L(internal)               :    3.476 sec (  0.2%)
G(D)                      :   23.929 sec (  1.3%)
G(Z)                      :   24.546 sec (  1.4%)
Z-Vector Solution         :   60.145 sec (  3.3%)
3-Index Derivative        :  125.744 sec (  7.0%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   25.244 sec (  1.4%)
Separable Gradient (COSX) :  184.273 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.271966060 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02192436   0.01680527  -0.02922451
  1:  -0.00265902  -0.00883626  -0.04587562
  2:   0.01552230   0.00693330   0.00588227
  3:   0.02422646  -0.03137680   0.00295053
  4:   0.00165857  -0.01198971   0.00045122
  5:  -0.00364651   0.00323199   0.00200138
  6:   0.00531703  -0.01651542   0.01065078
  7:  -0.01260146   0.00468644   0.02569184
  8:   0.00188778   0.00527408   0.00758754
  9:  -0.00486251   0.00015226   0.00429729
 10:   0.00757341  -0.00145617   0.01424210
 11:  -0.00138893   0.01641595   0.00345060
 12:   0.00114685   0.00235903   0.00009171
 13:  -0.01499353   0.00121238  -0.00654209
 14:   0.00113034   0.01104061   0.00692415
 15:   0.00206303  -0.04012740  -0.00155265
 16:   0.00076021  -0.02835137   0.00296128
 17:   0.04029178   0.03214861   0.03301153
 18:  -0.01121807   0.03209163  -0.03136969
 19:  -0.02349489   0.01364999   0.00746921
 20:   0.00235800   0.00243158  -0.01066705
 21:  -0.00918030  -0.00268904   0.00766268
 22:  -0.00515879   0.02226939   0.00169299
 23:   0.00314502  -0.00611587   0.00601715
 24:  -0.02132275  -0.00490414  -0.02058030
 25:  -0.00373791  -0.01094417  -0.01890739
 26:   0.00565053  -0.01435291   0.01141358
 27:   0.00522863  -0.00726391   0.01014103
 28:   0.02143541  -0.00092832  -0.00229968
 29:  -0.00232047   0.01030741   0.00503884
 30:  -0.03321340  -0.00592510  -0.00944024
 31:   0.03884468   0.01292369  -0.00090059
 32:  -0.00091472  -0.01024957  -0.01354985
 33:  -0.02414823   0.01385578   0.00114066
 34:   0.01423770   0.01751409   0.02117844
 35:   0.00650193   0.00104757   0.03206505
 36:  -0.00770679  -0.00240492  -0.00108752
 37:  -0.00759357  -0.00633906  -0.00477154
 38:   0.01631530   0.00566488   0.01619173
 39:   0.00917783  -0.02005799  -0.00638451
 40:  -0.01302564   0.01563168  -0.00776935
 41:   0.00345975  -0.00798108   0.00572673
 42:   0.01927383  -0.00601007  -0.00557056
 43:  -0.03068570   0.00377695  -0.01924795
 44:   0.00922891  -0.00468964  -0.00936788
 45:   0.03232313   0.02001962  -0.02787696
 46:  -0.00478831  -0.02142993   0.01124000
 47:   0.01599836  -0.01102677  -0.01313518
 48:  -0.05855885   0.01396272  -0.00490505
 49:  -0.00009560  -0.01796679  -0.02872914
 50:  -0.01980439  -0.02044104   0.01913653
 51:  -0.01104713   0.01063352   0.01072805
 52:  -0.00690966   0.01867916   0.01351932
 53:   0.01972080   0.02077772  -0.00578683
 54:   0.00099219  -0.01151322   0.00314306
 55:  -0.01264791  -0.00342975   0.00579195
 56:   0.02658771   0.00891017  -0.00251875
 57:   0.02566066  -0.00535909  -0.00390245
 58:  -0.01358823   0.00368105   0.00969801
 59:   0.00685339  -0.00580439   0.01330981
 60:  -0.00570587  -0.02402164  -0.02324803
 61:   0.02484753  -0.01469369  -0.00574613
 62:  -0.02704155   0.02550659   0.01107240
 63:  -0.00871967  -0.03359439  -0.00619405
 64:  -0.00822582   0.02993696   0.02183181
 65:   0.00662130  -0.01228531  -0.00249365
 66:   0.00209682   0.02312663   0.00815344
 67:  -0.01943471  -0.00999512   0.02799356
 68:   0.00017663   0.00016017   0.00658084
 69:   0.00003892  -0.00188242  -0.00622096
 70:   0.00999370   0.00065892  -0.00044757
 71:  -0.00615638   0.02015712  -0.00153134
 72:   0.01600351  -0.00434328  -0.00673238
 73:   0.00246950  -0.01088755   0.00364387
 74:   0.01293039   0.01231268  -0.02784059
 75:   0.02864641   0.03434171   0.02811278
 76:  -0.01179597   0.01409950  -0.00527330
 77:   0.03669867  -0.00365589  -0.02794244
 78:   0.01912003  -0.00955898  -0.00472402
 79:   0.01883514  -0.02173233  -0.00264908
 80:  -0.00013455   0.00504325  -0.00394571
 81:  -0.00757278  -0.02316923   0.00876640
 82:  -0.01389067  -0.01302030   0.00490774
 83:  -0.00877082   0.00281033  -0.00762149
 84:  -0.01893057  -0.00680505   0.00440142
 85:  -0.01204169   0.00836129   0.00253250
 86:  -0.00646413  -0.00384716  -0.00172155
 87:  -0.02254513   0.00536245   0.00370189
 88:  -0.00138790  -0.00306419   0.00431680
 89:  -0.00100696   0.01325723  -0.00207937

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.252845
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.271966060149
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.194600, 34.273510 34.049089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23959       0.04445      -0.16348
Nuclear contribution   :      0.32937      -0.08033       0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.08977      -0.03589      -0.05101
                        -----------------------------------------
Magnitude (a.u.)       :      0.10931
Magnitude (Debye)      :      0.27785



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003911     0.002133     0.001959 
Rotational constants in MHz :   117.233879    63.930826    58.720631 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.096560    -0.012192     0.049771 
x,y,z [Debye]:     0.245436    -0.030990     0.126507 

 

                         *** 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  = (32.194600, 34.273510 34.049089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23912       0.04474      -0.16294
Nuclear contribution   :      0.32937      -0.08033       0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.09024      -0.03559      -0.05047
                        -----------------------------------------
Magnitude (a.u.)       :      0.10935
Magnitude (Debye)      :      0.27796



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003911     0.002133     0.001959 
Rotational constants in MHz :   117.233879    63.930826    58.720631 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.096841    -0.012633     0.049198 
x,y,z [Debye]:     0.246151    -0.032111     0.125051 

 

                           *** 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  = (32.194600, 34.273510 34.049089)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.23990       0.05005      -0.14349
Nuclear contribution   :      0.32937      -0.08033       0.11247
                        -----------------------------------------
Total Dipole Moment    :      0.08947      -0.03028      -0.03103
                        -----------------------------------------
Magnitude (a.u.)       :      0.09942
Magnitude (Debye)      :      0.25271



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003911     0.002133     0.001959 
Rotational constants in MHz :   117.233879    63.930826    58.720631 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.089873    -0.024696     0.034607 
x,y,z [Debye]:     0.228439    -0.062771     0.087965 

 

Timings for individual modules:

Sum of individual times         ...     2059.427 sec (=  34.324 min)
GTO integral calculation        ...        5.733 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      251.389 sec (=   4.190 min)  12.2 %
MP2 module                      ...     1802.305 sec (=  30.038 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 25 seconds 899 msec
