
                                 *****************
                                 * 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  22.87  18.59  18.91  #1
| 14>   C  23.18  18.88  17.51  #2
| 15>   C  23.39  17.56  16.78  #3
| 16>   C  23.51  16.48  17.82  #4
| 17>   C  22.8  17.11  19.02  #5
| 18>   H  21.91  19.06  19.11  #6
| 19>   H  23.54  18.98  19.58  #7
| 20>   H  24.07  19.48  17.28  #8
| 21>   H  22.36  19.3  17.01  #9
| 22>   H  24.3  17.65  16.26  #10
| 23>   H  22.64  17.31  16.05  #11
| 24>   H  24.62  16.31  18.02  #12
| 25>   H  23.06  15.49  17.6  #13
| 26>   H  23.26  16.84  20  #14
| 27>   H  21.84  16.63  19.08  #15
| 28>   C  19.26  15.88  21.7  #16
| 29>   C  18.35  15.79  22.91  #17
| 30>   C  17.96  17.26  23.19  #18
| 31>   C  18.16  18.04  21.96  #19
| 32>   C  19.16  17.27  21.09  #20
| 33>   H  18.78  15.22  20.93  #21
| 34>   H  20.3  15.54  21.83  #22
| 35>   H  18.78  15.41  23.85  #23
| 36>   H  17.51  15.17  22.68  #24
| 37>   H  18.46  17.74  24.06  #25
| 38>   H  16.87  17.12  23.42  #26
| 39>   H  18.69  18.98  22.13  #27
| 40>   H  17.24  18.13  21.44  #28
| 41>   H  20.16  17.78  20.95  #29
| 42>   H  18.69  17.27  20.09  #30
| 43>   C  18.87  11.09  18.99  #31
| 44>   C  18.95  12.6  19.16  #32
| 45>   C  19.36  13.16  17.8  #33
| 46>   C  19.53  11.99  16.8  #34
| 47>   C  19.24  10.7  17.55  #35
| 48>   H  17.9  10.69  19.33  #36
| 49>   H  19.54  10.51  19.63  #37
| 50>   H  19.7  12.93  19.88  #38
| 51>   H  18.06  13.04  19.57  #39
| 52>   H  20.33  13.52  17.89  #40
| 53>   H  18.73  13.92  17.39  #41
| 54>   H  20.55  11.9  16.3  #42
| 55>   H  18.79  12.11  16  #43
| 56>   H  20.12  10.09  17.59  #44
| 57>   H  18.47  10  17.16  #45
| 58>   C  13.53  15.92  22.8  #46
| 59>   C  13.77  17.48  22.71  #47
| 60>   C  12.72  18.14  21.8  #48
| 61>   C  11.91  16.98  21.19  #49
| 62>   C  12.2  15.72  22  #50
| 63>   H  13.45  15.6  23.86  #51
| 64>   H  14.37  15.44  22.33  #52
| 65>   H  14.79  17.7  22.4  #53
| 66>   H  13.6  17.85  23.67  #54
| 67>   H  13.15  18.66  20.9  #55
| 68>   H  12.15  18.87  22.35  #56
| 69>   H  12.1  16.86  20.16  #57
| 70>   H  10.86  17.21  21.31  #58
| 71>   H  12.15  14.87  21.33  #59
| 72>   H  11.38  15.66  22.71  #60
| 73>   C  23.32  13.05  25.4  #61
| 74>   C  22.33  14.2  25.32  #62
| 75>   C  21.74  14.02  23.89  #63
| 76>   C  21.79  12.49  23.57  #64
| 77>   C  22.94  12.01  24.41  #65
| 78>   H  23.1  12.46  26.26  #66
| 79>   H  24.42  13.23  25.46  #67
| 80>   H  22.75  15.13  25.57  #68
| 81>   H  21.54  14.06  26.06  #69
| 82>   H  22.28  14.6  23.17  #70
| 83>   H  20.71  14.46  24.02  #71
| 84>   H  22  12.38  22.52  #72
| 85>   H  20.88  12.02  23.78  #73
| 86>   H  23.81  11.72  23.78  #74
| 87>   H  22.72  11.09  24.97  #75
| 88>   C  18.63  21.43  27.49  #76
| 89>   C  18.47  21.33  28.98  #77
| 90>   C  18.87  19.89  29.45  #78
| 91>   C  18.99  19.03  28.22  #79
| 92>   C  19.04  20.04  26.94  #80
| 93>   H  19.34  22.16  27.16  #81
| 94>   H  17.67  21.67  27.04  #82
| 95>   H  17.44  21.53  29.28  #83
| 96>   H  19.15  22.01  29.47  #84
| 97>   H  18.16  19.48  30.15  #85
| 98>   H  19.86  19.87  29.96  #86
| 99>   H  18.11  18.39  28.2  #87
|100>   H  19.84  18.45  28.27  #88
|101>   H  18.43  19.66  26.17  #89
|102>   H  20.04  20.05  26.59  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.870000   18.590000   18.910000
  C     23.180000   18.880000   17.510000
  C     23.390000   17.560000   16.780000
  C     23.510000   16.480000   17.820000
  C     22.800000   17.110000   19.020000
  H     21.910000   19.060000   19.110000
  H     23.540000   18.980000   19.580000
  H     24.070000   19.480000   17.280000
  H     22.360000   19.300000   17.010000
  H     24.300000   17.650000   16.260000
  H     22.640000   17.310000   16.050000
  H     24.620000   16.310000   18.020000
  H     23.060000   15.490000   17.600000
  H     23.260000   16.840000   20.000000
  H     21.840000   16.630000   19.080000
  C     19.260000   15.880000   21.700000
  C     18.350000   15.790000   22.910000
  C     17.960000   17.260000   23.190000
  C     18.160000   18.040000   21.960000
  C     19.160000   17.270000   21.090000
  H     18.780000   15.220000   20.930000
  H     20.300000   15.540000   21.830000
  H     18.780000   15.410000   23.850000
  H     17.510000   15.170000   22.680000
  H     18.460000   17.740000   24.060000
  H     16.870000   17.120000   23.420000
  H     18.690000   18.980000   22.130000
  H     17.240000   18.130000   21.440000
  H     20.160000   17.780000   20.950000
  H     18.690000   17.270000   20.090000
  C     18.870000   11.090000   18.990000
  C     18.950000   12.600000   19.160000
  C     19.360000   13.160000   17.800000
  C     19.530000   11.990000   16.800000
  C     19.240000   10.700000   17.550000
  H     17.900000   10.690000   19.330000
  H     19.540000   10.510000   19.630000
  H     19.700000   12.930000   19.880000
  H     18.060000   13.040000   19.570000
  H     20.330000   13.520000   17.890000
  H     18.730000   13.920000   17.390000
  H     20.550000   11.900000   16.300000
  H     18.790000   12.110000   16.000000
  H     20.120000   10.090000   17.590000
  H     18.470000   10.000000   17.160000
  C     13.530000   15.920000   22.800000
  C     13.770000   17.480000   22.710000
  C     12.720000   18.140000   21.800000
  C     11.910000   16.980000   21.190000
  C     12.200000   15.720000   22.000000
  H     13.450000   15.600000   23.860000
  H     14.370000   15.440000   22.330000
  H     14.790000   17.700000   22.400000
  H     13.600000   17.850000   23.670000
  H     13.150000   18.660000   20.900000
  H     12.150000   18.870000   22.350000
  H     12.100000   16.860000   20.160000
  H     10.860000   17.210000   21.310000
  H     12.150000   14.870000   21.330000
  H     11.380000   15.660000   22.710000
  C     23.320000   13.050000   25.400000
  C     22.330000   14.200000   25.320000
  C     21.740000   14.020000   23.890000
  C     21.790000   12.490000   23.570000
  C     22.940000   12.010000   24.410000
  H     23.100000   12.460000   26.260000
  H     24.420000   13.230000   25.460000
  H     22.750000   15.130000   25.570000
  H     21.540000   14.060000   26.060000
  H     22.280000   14.600000   23.170000
  H     20.710000   14.460000   24.020000
  H     22.000000   12.380000   22.520000
  H     20.880000   12.020000   23.780000
  H     23.810000   11.720000   23.780000
  H     22.720000   11.090000   24.970000
  C     18.630000   21.430000   27.490000
  C     18.470000   21.330000   28.980000
  C     18.870000   19.890000   29.450000
  C     18.990000   19.030000   28.220000
  C     19.040000   20.040000   26.940000
  H     19.340000   22.160000   27.160000
  H     17.670000   21.670000   27.040000
  H     17.440000   21.530000   29.280000
  H     19.150000   22.010000   29.470000
  H     18.160000   19.480000   30.150000
  H     19.860000   19.870000   29.960000
  H     18.110000   18.390000   28.200000
  H     19.840000   18.450000   28.270000
  H     18.430000   19.660000   26.170000
  H     20.040000   20.050000   26.590000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.218037   35.130009   35.734721
   1 C     6.0000    0    12.011   43.803852   35.678029   33.089105
   2 C     6.0000    0    12.011   44.200694   33.183591   31.709605
   3 C     6.0000    0    12.011   44.427461   31.142687   33.674920
   4 C     6.0000    0    12.011   43.085756   32.333214   35.942591
   5 H     1.0000    0     1.008   41.403900   36.018180   36.112666
   6 H     1.0000    0     1.008   44.484153   35.867002   37.000838
   7 H     1.0000    0     1.008   45.485708   36.811865   32.654468
   8 H     1.0000    0     1.008   42.254276   36.471714   32.144242
   9 H     1.0000    0     1.008   45.920345   33.353666   30.726947
  10 H     1.0000    0     1.008   42.783400   32.711159   30.330104
  11 H     1.0000    0     1.008   46.525057   30.821433   34.052865
  12 H     1.0000    0     1.008   43.577085   29.271858   33.259180
  13 H     1.0000    0     1.008   43.955030   31.822988   37.794523
  14 H     1.0000    0     1.008   41.271619   31.426146   36.055975
  15 C     6.0000    0    12.011   36.396125   30.008851   41.007057
  16 C     6.0000    0    12.011   34.676475   29.838776   43.293626
  17 C     6.0000    0    12.011   33.939481   32.616673   43.822749
  18 C     6.0000    0    12.011   34.317427   34.090659   41.498386
  19 C     6.0000    0    12.011   36.207153   32.635570   39.854324
  20 H     1.0000    0     1.008   35.489057   28.761632   39.551968
  21 H     1.0000    0     1.008   38.361441   29.366344   41.252722
  22 H     1.0000    0     1.008   35.489057   29.120680   45.069968
  23 H     1.0000    0     1.008   33.089105   28.667145   42.858989
  24 H     1.0000    0     1.008   34.884344   33.523742   45.466811
  25 H     1.0000    0     1.008   31.879680   32.352111   44.257386
  26 H     1.0000    0     1.008   35.318981   35.867002   41.819639
  27 H     1.0000    0     1.008   32.578879   34.260735   40.515728
  28 H     1.0000    0     1.008   38.096879   33.599331   39.589763
  29 H     1.0000    0     1.008   35.318981   32.635570   37.964598
  30 C     6.0000    0    12.011   35.659132   20.957063   35.885899
  31 C     6.0000    0    12.011   35.810310   23.810549   36.207153
  32 C     6.0000    0    12.011   36.585098   24.868796   33.637125
  33 C     6.0000    0    12.011   36.906351   22.657816   31.747399
  34 C     6.0000    0    12.011   36.358331   20.220070   33.164694
  35 H     1.0000    0     1.008   33.826098   20.201172   36.528406
  36 H     1.0000    0     1.008   36.925249   19.861022   37.095324
  37 H     1.0000    0     1.008   37.227605   24.434159   37.567756
  38 H     1.0000    0     1.008   34.128454   24.642029   36.981940
  39 H     1.0000    0     1.008   38.418132   25.549097   33.807201
  40 H     1.0000    0     1.008   35.394570   26.304988   32.862337
  41 H     1.0000    0     1.008   38.833872   22.487741   30.802536
  42 H     1.0000    0     1.008   35.507954   22.884583   30.235618
  43 H     1.0000    0     1.008   38.021290   19.067337   33.240283
  44 H     1.0000    0     1.008   34.903242   18.897261   32.427700
  45 C     6.0000    0    12.011   25.567995   30.084440   43.085756
  46 C     6.0000    0    12.011   26.021529   33.032413   42.915681
  47 C     6.0000    0    12.011   24.037316   34.279632   41.196030
  48 C     6.0000    0    12.011   22.506638   32.087550   40.043297
  49 C     6.0000    0    12.011   23.054659   29.706495   41.573975
  50 H     1.0000    0     1.008   25.416817   29.479728   45.088866
  51 H     1.0000    0     1.008   27.155365   29.177372   42.197585
  52 H     1.0000    0     1.008   27.949050   33.448153   42.329865
  53 H     1.0000    0     1.008   25.700275   33.731611   44.729818
  54 H     1.0000    0     1.008   24.849899   35.262290   39.495276
  55 H     1.0000    0     1.008   22.960173   35.659132   42.235379
  56 H     1.0000    0     1.008   22.865686   31.860783   38.096879
  57 H     1.0000    0     1.008   20.522426   32.522187   40.270064
  58 H     1.0000    0     1.008   22.960173   28.100228   40.307858
  59 H     1.0000    0     1.008   21.505083   29.593111   42.915681
  60 C     6.0000    0    12.011   44.068413   24.660926   47.999044
  61 C     6.0000    0    12.011   42.197585   26.834111   47.847866
  62 C     6.0000    0    12.011   41.082646   26.493960   45.145557
  63 C     6.0000    0    12.011   41.177132   23.602679   44.540845
  64 C     6.0000    0    12.011   43.350318   22.695611   46.128215
  65 H     1.0000    0     1.008   43.652674   23.545988   49.624208
  66 H     1.0000    0     1.008   46.147112   25.001077   48.112427
  67 H     1.0000    0     1.008   42.991270   28.591556   48.320297
  68 H     1.0000    0     1.008   40.704701   26.569549   49.246263
  69 H     1.0000    0     1.008   42.103098   27.590002   43.784955
  70 H     1.0000    0     1.008   39.136228   27.325440   45.391222
  71 H     1.0000    0     1.008   41.573975   23.394810   42.556633
  72 H     1.0000    0     1.008   39.457482   22.714508   44.937687
  73 H     1.0000    0     1.008   44.994379   22.147590   44.937687
  74 H     1.0000    0     1.008   42.934578   20.957063   47.186462
  75 C     6.0000    0    12.011   35.205598   40.496831   51.948571
  76 C     6.0000    0    12.011   34.903242   40.307858   54.764263
  77 C     6.0000    0    12.011   35.659132   37.586653   55.652435
  78 C     6.0000    0    12.011   35.885899   35.961488   53.328071
  79 C     6.0000    0    12.011   35.980386   37.870112   50.909222
  80 H     1.0000    0     1.008   36.547303   41.876331   51.324962
  81 H     1.0000    0     1.008   33.391461   40.950365   51.098195
  82 H     1.0000    0     1.008   32.956824   40.685804   55.331181
  83 H     1.0000    0     1.008   36.188255   41.592872   55.690229
  84 H     1.0000    0     1.008   34.317427   36.811865   56.975243
  85 H     1.0000    0     1.008   37.529961   37.548858   56.616195
  86 H     1.0000    0     1.008   34.222940   34.752064   53.290277
  87 H     1.0000    0     1.008   37.492166   34.865447   53.422558
  88 H     1.0000    0     1.008   34.827653   37.152016   49.454133
  89 H     1.0000    0     1.008   37.870112   37.889009   50.247818

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.462942240828     0.00000000     0.00000000
 C      2   1   0     1.522957648787   108.42803198     0.00000000
 C      3   2   1     1.504127654157   107.57256572   347.36585651
 C      1   2   3     1.485732142750   106.15887198   356.33790026
 H      1   2   3     1.087428158547   106.10507888   236.97141471
 H      1   2   3     1.024646280430   114.31428774   119.29209458
 H      2   1   3     1.097724920005   118.72868686   240.19936297
 H      2   1   3     1.048236614510   111.72371875   112.93943222
 H      3   2   1     1.051950569181   106.38387627   230.07478917
 H      3   2   1     1.076057619275   115.49545412   111.89975539
 H      4   3   2     1.140613869809   107.81193697   264.50161529
 H      4   3   2     1.109504393862   118.11394620   142.85221364
 H      5   1   2     1.115750868250   106.65816283   141.62301209
 H      5   1   2     1.074988372030   119.40640871   256.55763379
 C     15   5   1     3.752772308574   137.91548827   277.99791062
 C     16  15   5     1.516673992656   168.91281697    19.54065501
 C     17  16  15     1.546415209444   103.84885079    47.94095078
 C     18  17  16     1.470136048126   108.57513673    21.40995062
 C     16  15   5     1.521249486442    65.33161856    84.16511809
 H     16  15   5     1.122007130102    86.13256541   190.98281093
 H     16  15   5     1.101862060332    59.67818142   304.03945333
 H     17  16  22     1.101317392944   117.84949130     1.08845471
 H     17  16  22     1.069065012055   109.52466255   238.69580784
 H     18  17  16     1.112339876117   116.00520924   255.14422939
 H     18  17  16     1.122764445465    99.40413637   138.21155880
 H     19  18  17     1.092428487362   113.09997412   226.62557841
 H     19  18  17     1.060613030280   109.70725013    96.64294782
 H     20  16  15     1.131238259608   113.79420219   317.78688660
 H     20  16  15     1.104943437466   113.00822620    77.83394996
 C     21  16  15     4.563836105734   144.64658551    82.58907085
 C     31  21  16     1.521643847949    19.18376153   242.62863933
 C     32  31  21     1.526859522026   106.17457285   176.85576629
 C     33  32  31     1.548483128742   109.12188764     0.00000000
 C     34  33  32     1.520098681007   107.55576287   359.32785662
 H     31  21  16     1.102950588195   100.35861171   113.98385349
 H     31  21  16     1.093114815561   104.08524807    11.27570664
 H     32  31  21     1.090779537762   114.21206505    59.19834514
 H     32  31  21     1.074150827398   113.92708034   303.60227896
 H     33  32  31     1.038556690797   107.50233910   249.61901129
 H     33  32  31     1.068924693325   116.36911543   126.18200374
 H     34  33  32     1.139517441727   116.18742615   237.33033959
 H     34  33  32     1.096357605893   108.32622690   116.90399953
 H     35  34  33     1.071494283699   110.17324791   244.00922368
 H     35  34  33     1.111305538545   119.57608828   125.16981665
 C     26  18  17     3.602776706930   154.99738356   308.93754539
 C     46  26  18     1.580917455151    62.63802468   249.01090691
 C     47  46  26     1.538245754098   110.69762972   155.19437441
 C     48  47  46     1.540714120140   105.66679832   353.92743683
 C     49  48  47     1.525712948100   108.15890684    15.33712505
 H     46  26  18     1.110135126910    89.91404704   135.77165333
 H     46  26  18     1.075592859775    59.98908045    22.24729357
 H     47  46  26     1.088531120364   110.97120592    29.39705270
 H     47  46  26     1.042784733298   105.84084136   270.00114285
 H     48  47  46     1.124855546281   114.25114098   240.91704892
 H     48  47  46     1.077172223927   110.48235177   119.81142141
 H     49  48  47     1.054229576515   112.19565324   250.05465547
 H     49  48  47     1.081572928655   107.83940118   131.35164069
 H     50  49  48     1.083466658463   108.10851468   212.35876801
 H     50  49  48     1.086324076876   104.42558190    96.36506828
 C     22  16  15     5.297678736956   139.69343867   176.75655964
 C     61  22  16     1.519539403898    40.30664775   310.74581275
 C     62  61  22     1.557369577204   101.98713456    10.57664692
 C     63  62  61     1.563905367981   106.78870469    30.07145952
 C     61  22  16     1.485294583576    74.57929284    99.10872597
 H     61  22  16     1.065879918190   133.33203088    16.07696844
 H     61  22  16     1.116243700990   121.47959867   207.69242020
 H     62  61  22     1.050618865241   113.38711782   242.41979782
 H     62  61  22     1.091466902842   109.80345232   126.60567412
 H     63  62  61     1.070700705146   111.33271750   267.40673489
 H     63  62  61     1.127563745426   101.25049449   151.59258701
 H     64  63  62     1.076429282396   107.80651569   215.15576799
 H     64  63  62     1.045514227545   111.76912812    95.81910239
 H     65  61  22     1.112609545168   111.09205555   108.29808302
 H     65  61  22     1.099272486693   107.31702237   220.31603587
 C     25  18  17     5.040823345447   149.68273226   197.76042432
 C     76  25  18     1.501898798188   128.51510769   114.17678897
 C     77  76  25     1.566684397063   109.36707232    25.43939836
 C     78  77  76     1.505622794726   107.47413623   348.08883321
 C     76  25  18     1.550064514786    27.25841586   163.60410694
 H     76  25  18     1.070467187727   108.16791894   260.13927143
 H     76  25  18     1.087060255920    81.38208179     6.26001526
 H     77  76  25     1.091283647820   111.16619047   264.92566699
 H     77  76  25     1.079305332147   109.95798389   141.90747007
 H     78  77  76     1.078053801997   112.09884593   225.29459596
 H     78  77  76     1.113822247937   112.38328002   105.59272655
 H     79  78  77     1.088301428833   106.64668067   254.60954044
 H     79  78  77     1.030242689855   110.34523387   135.53361218
 H     80  76  25     1.053280589397   115.45042975   344.78312005
 H     80  76  25     1.059528196888   111.00145870   108.06011360

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.764560184911     0.00000000     0.00000000
 C      2   1   0     2.877972869769   108.42803198     0.00000000
 C      3   2   1     2.842389336814   107.57256572   347.36585651
 C      1   2   3     2.807626858161   106.15887198   356.33790026
 H      1   2   3     2.054941409967   106.10507888   236.97141471
 H      1   2   3     1.936300854155   114.31428774   119.29209458
 H      2   1   3     2.074399469190   118.72868686   240.19936297
 H      2   1   3     1.980880124973   111.72371875   112.93943222
 H      3   2   1     1.987898482174   106.38387627   230.07478917
 H      3   2   1     2.033454204749   115.49545412   111.89975539
 H      4   3   2     2.155447838491   107.81193697   264.50161529
 H      4   3   2     2.096659448782   118.11394620   142.85221364
 H      5   1   2     2.108463574677   106.65816283   141.62301209
 H      5   1   2     2.031433620287   119.40640871   256.55763379
 C     15   5   1     7.091711906168   137.91548827   277.99791062
 C     16  15   5     2.866098480561   168.91281697    19.54065501
 C     17  16  15     2.922301235180   103.84885079    47.94095078
 C     18  17  16     2.778154510564   108.57513673    21.40995062
 C     16  15   5     2.874744910744    65.33161856    84.16511809
 H     16  15   5     2.120286196200    86.13256541   190.98281093
 H     16  15   5     2.082217531386    59.67818142   304.03945333
 H     17  16  22     2.081188259187   117.84949130     1.08845471
 H     17  16  22     2.020240092141   109.52466255   238.69580784
 H     18  17  16     2.102017733701   116.00520924   255.14422939
 H     18  17  16     2.121717314833    99.40413637   138.21155880
 H     19  18  17     2.064390662008   113.09997412   226.62557841
 H     19  18  17     2.004268161298   109.70725013    96.64294782
 H     20  16  15     2.137730502872   113.79420219   317.78688660
 H     20  16  15     2.088040490285   113.00822620    77.83394996
 C     21  16  15     8.624400359939   144.64658551    82.58907085
 C     31  21  16     2.875490145989    19.18376153   242.62863933
 C     32  31  21     2.885346341598   106.17457285   176.85576629
 C     33  32  31     2.926209036321   109.12188764     0.00000000
 C     34  33  32     2.872570203639   107.55576287   359.32785662
 H     31  21  16     2.084274550936   100.35861171   113.98385349
 H     31  21  16     2.065687634343   104.08524807    11.27570664
 H     32  31  21     2.061274598855   114.21206505    59.19834514
 H     32  31  21     2.029850890307   113.92708034   303.60227896
 H     33  32  31     1.962587720159   107.50233910   249.61901129
 H     33  32  31     2.019974928170   116.36911543   126.18200374
 H     34  33  32     2.153375889691   116.18742615   237.33033959
 H     34  33  32     2.071815619980   108.32622690   116.90399953
 H     35  34  33     2.024830750254   110.17324791   244.00922368
 H     35  34  33     2.100063118959   119.57608828   125.16981665
 C     26  18  17     6.808261297769   154.99738356   308.93754539
 C     46  26  18     2.987501030570    62.63802468   249.01090691
 C     47  46  26     2.906863201912   110.69762972   155.19437441
 C     48  47  46     2.911527737731   105.66679832   353.92743683
 C     49  48  47     2.883179630887   108.15890684    15.33712505
 H     46  26  18     2.097851361506    89.91404704   135.77165333
 H     46  26  18     2.032575936577    59.98908045    22.24729357
 H     47  46  26     2.057025705738   110.97120592    29.39705270
 H     47  46  26     1.970577562568   105.84084136   270.00114285
 H     48  47  46     2.125668922694   114.25114098   240.91704892
 H     48  47  46     2.035560502289   110.48235177   119.81142141
 H     49  48  47     1.992205181894   112.19565324   250.05465547
 H     49  48  47     2.043876629022   107.83940118   131.35164069
 H     50  49  48     2.047455259729   108.10851468   212.35876801
 H     50  49  48     2.052854997980   104.42558190    96.36506828
 C     22  16  15    10.011161958345   139.69343867   176.75655964
 C     61  22  16     2.871513323070    40.30664775   310.74581275
 C     62  61  22     2.943001990216   101.98713456    10.57664692
 C     63  62  61     2.955352844854   106.78870469    30.07145952
 C     61  22  16     2.806799991155    74.57929284    99.10872597
 H     61  22  16     2.014221137025   133.33203088    16.07696844
 H     61  22  16     2.109394893586   121.47959867   207.69242020
 H     62  61  22     1.985381926436   113.38711782   242.41979782
 H     62  61  22     2.062573530611   109.80345232   126.60567412
 H     63  62  61     2.023331104122   111.33271750   267.40673489
 H     63  62  61     2.130786677394   101.25049449   151.59258701
 H     64  63  62     2.034156546262   107.80651569   215.15576799
 H     64  63  62     1.975735559179   111.76912812    95.81910239
 H     65  61  22     2.102527334355   111.09205555   108.29808302
 H     65  61  22     2.077323946404   107.31702237   220.31603587
 C     25  18  17     9.525775612371   149.68273226   197.76042432
 C     76  25  18     2.838177409442   128.51510769   114.17678897
 C     77  76  25     2.960604448736   109.36707232    25.43939836
 C     78  77  76     2.845214743022   107.47413623   348.08883321
 C     76  25  18     2.929197422856    27.25841586   163.60410694
 H     76  25  18     2.022889820153   108.16791894   260.13927143
 H     76  25  18     2.054246174758    81.38208179     6.26001526
 H     77  76  25     2.062227228807   111.16619047   264.92566699
 H     77  76  25     2.039591492638   109.95798389   141.90747007
 H     78  77  76     2.037226443407   112.09884593   225.29459596
 H     78  77  76     2.104819010470   112.38328002   105.59272655
 H     79  78  77     2.056591651650   106.64668067   254.60954044
 H     79  78  77     1.946876535301   110.34523387   135.53361218
 H     80  76  25     1.990411856135   115.45042975   344.78312005
 H     80  76  25     2.002218123285   111.00145870   108.06011360

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     69621
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    126793
          la=0 lb=0:  24655 shell pairs
          la=1 lb=0:  22267 shell pairs
          la=1 lb=1:   5039 shell pairs
          la=2 lb=0:   7881 shell pairs
          la=2 lb=1:   3447 shell pairs
          la=2 lb=2:    595 shell pairs
          la=3 lb=0:   3596 shell pairs
          la=3 lb=1:   1548 shell pairs
          la=3 lb=2:    482 shell pairs
          la=3 lb=3:    111 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=   2730.185407608910 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 105.2 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            ....   2730.1854076089 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 7.496e-05
Time for diagonalization                   ...    0.320 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.566 sec

Time for model grid setup =    0.901 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 (   1.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.7 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                  ...    47175
Total number of batches                      ...      795
Average number of points per batch           ...       59
Average number of grid points per atom       ...      524
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                  ...    96134
Total number of batches                      ...     1549
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1068
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                  ...   207570
Total number of batches                      ...     3286
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2306
UseSFitting                                  ... on

Time for X-Grid setup             =    4.261 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3489547097   0.000000000000 0.03544603  0.00042572  0.2265430 0.7000
  1  -1170.0206415202  -0.671686810487 0.02631838  0.00034060  0.1621881 0.7000
                               ***Turning on DIIS***
  2  -1170.4157507961  -0.395109275896 0.01764912  0.00022507  0.1205282 0.7000
  3  -1174.8455389765  -4.429788180464 0.04271408  0.00048068  0.0889604 0.0000
  4  -1170.9794946293   3.866044347214 0.00565550  0.00009190  0.0087676 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  -1171.25272127  -0.2732266408  0.001234  0.001234  0.002231  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22169501   0.0310262610  0.000367  0.000538  0.002802  0.000035
  7  -1171.22182536  -0.0001303503  0.000162  0.000351  0.001013  0.000014
  8  -1171.22184501  -0.0000196465  0.000061  0.000048  0.000304  0.000003
  9  -1171.22184629  -0.0000012879  0.000012  0.000010  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.876616780 Eh
New exchange energy                            =   -177.876661997 Eh
Exchange energy change after final integration =     -0.000045217 Eh
Total energy after final integration           =  -1171.221891547 Eh
Final COS-X integration done in                =    35.467 sec

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

Total Energy       :        -1171.22189155 Eh          -31870.56794 eV

Components:
Nuclear Repulsion  :         2730.18540761 Eh           74292.12188 eV
Electronic Energy  :        -3901.40729916 Eh         -106162.68982 eV
One Electron Energy:        -7013.12493374 Eh         -190836.83140 eV
Two Electron Energy:         3111.71763459 Eh           84674.14159 eV
Max COSX asymmetry :            0.00000608 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2343.17488193 Eh          -63761.03009 eV
Kinetic Energy     :         1171.95299038 Eh           31890.46215 eV
Virial Ratio       :            1.99937617


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

  Last Energy change         ...   -3.6284e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5653e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4286e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5014e-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     -11.216477      -305.2159 
   1   2.0000     -11.213272      -305.1287 
   2   2.0000     -11.211251      -305.0737 
   3   2.0000     -11.211080      -305.0690 
   4   2.0000     -11.210137      -305.0433 
   5   2.0000     -11.208339      -304.9944 
   6   2.0000     -11.208268      -304.9925 
   7   2.0000     -11.206261      -304.9379 
   8   2.0000     -11.206088      -304.9332 
   9   2.0000     -11.206029      -304.9316 
  10   2.0000     -11.205867      -304.9271 
  11   2.0000     -11.205408      -304.9147 
  12   2.0000     -11.205407      -304.9146 
  13   2.0000     -11.205338      -304.9127 
  14   2.0000     -11.205230      -304.9098 
  15   2.0000     -11.204667      -304.8945 
  16   2.0000     -11.204248      -304.8831 
  17   2.0000     -11.203799      -304.8709 
  18   2.0000     -11.203493      -304.8625 
  19   2.0000     -11.203029      -304.8499 
  20   2.0000     -11.202099      -304.8246 
  21   2.0000     -11.201546      -304.8096 
  22   2.0000     -11.200224      -304.7736 
  23   2.0000     -11.200114      -304.7706 
  24   2.0000     -11.199554      -304.7554 
  25   2.0000     -11.196767      -304.6795 
  26   2.0000     -11.196150      -304.6627 
  27   2.0000     -11.194153      -304.6084 
  28   2.0000     -11.193041      -304.5781 
  29   2.0000     -11.191528      -304.5370 
  30   2.0000      -1.130997       -30.7760 
  31   2.0000      -1.118972       -30.4488 
  32   2.0000      -1.118082       -30.4245 
  33   2.0000      -1.109705       -30.1966 
  34   2.0000      -1.104199       -30.0468 
  35   2.0000      -1.102288       -29.9948 
  36   2.0000      -0.975466       -26.5438 
  37   2.0000      -0.971426       -26.4338 
  38   2.0000      -0.967641       -26.3308 
  39   2.0000      -0.966705       -26.3054 
  40   2.0000      -0.965110       -26.2620 
  41   2.0000      -0.965029       -26.2598 
  42   2.0000      -0.964084       -26.2341 
  43   2.0000      -0.961400       -26.1610 
  44   2.0000      -0.958730       -26.0884 
  45   2.0000      -0.957029       -26.0421 
  46   2.0000      -0.956078       -26.0162 
  47   2.0000      -0.950450       -25.8631 
  48   2.0000      -0.783308       -21.3149 
  49   2.0000      -0.779714       -21.2171 
  50   2.0000      -0.777491       -21.1566 
  51   2.0000      -0.776496       -21.1295 
  52   2.0000      -0.775589       -21.1049 
  53   2.0000      -0.766754       -20.8644 
  54   2.0000      -0.765917       -20.8416 
  55   2.0000      -0.765742       -20.8369 
  56   2.0000      -0.764835       -20.8122 
  57   2.0000      -0.764202       -20.7950 
  58   2.0000      -0.757414       -20.6103 
  59   2.0000      -0.755685       -20.5632 
  60   2.0000      -0.666852       -18.1460 
  61   2.0000      -0.662659       -18.0319 
  62   2.0000      -0.659132       -17.9359 
  63   2.0000      -0.657623       -17.8948 
  64   2.0000      -0.656197       -17.8560 
  65   2.0000      -0.653732       -17.7890 
  66   2.0000      -0.652345       -17.7512 
  67   2.0000      -0.646847       -17.6016 
  68   2.0000      -0.643540       -17.5116 
  69   2.0000      -0.635987       -17.3061 
  70   2.0000      -0.632219       -17.2036 
  71   2.0000      -0.631384       -17.1808 
  72   2.0000      -0.585069       -15.9205 
  73   2.0000      -0.583326       -15.8731 
  74   2.0000      -0.582522       -15.8512 
  75   2.0000      -0.578554       -15.7432 
  76   2.0000      -0.574304       -15.6276 
  77   2.0000      -0.574053       -15.6208 
  78   2.0000      -0.571937       -15.5632 
  79   2.0000      -0.571540       -15.5524 
  80   2.0000      -0.570375       -15.5207 
  81   2.0000      -0.569170       -15.4879 
  82   2.0000      -0.564955       -15.3732 
  83   2.0000      -0.560887       -15.2625 
  84   2.0000      -0.488646       -13.2967 
  85   2.0000      -0.488387       -13.2897 
  86   2.0000      -0.487787       -13.2733 
  87   2.0000      -0.487495       -13.2654 
  88   2.0000      -0.485627       -13.2146 
  89   2.0000      -0.485183       -13.2025 
  90   2.0000      -0.482792       -13.1374 
  91   2.0000      -0.479162       -13.0387 
  92   2.0000      -0.478532       -13.0215 
  93   2.0000      -0.477542       -12.9946 
  94   2.0000      -0.477474       -12.9927 
  95   2.0000      -0.473038       -12.8720 
  96   2.0000      -0.471583       -12.8324 
  97   2.0000      -0.467786       -12.7291 
  98   2.0000      -0.466771       -12.7015 
  99   2.0000      -0.465558       -12.6685 
 100   2.0000      -0.464785       -12.6474 
 101   2.0000      -0.462293       -12.5796 
 102   2.0000      -0.461133       -12.5481 
 103   2.0000      -0.458710       -12.4821 
 104   2.0000      -0.458159       -12.4671 
 105   2.0000      -0.455580       -12.3970 
 106   2.0000      -0.452027       -12.3003 
 107   2.0000      -0.451481       -12.2854 
 108   2.0000      -0.449383       -12.2283 
 109   2.0000      -0.447390       -12.1741 
 110   2.0000      -0.444949       -12.1077 
 111   2.0000      -0.440372       -11.9831 
 112   2.0000      -0.439974       -11.9723 
 113   2.0000      -0.439836       -11.9685 
 114   2.0000      -0.439409       -11.9569 
 115   2.0000      -0.436137       -11.8679 
 116   2.0000      -0.428388       -11.6570 
 117   2.0000      -0.427412       -11.6305 
 118   2.0000      -0.423957       -11.5364 
 119   2.0000      -0.419309       -11.4100 
 120   0.0000       0.105971         2.8836 
 121   0.0000       0.118378         3.2212 
 122   0.0000       0.125134         3.4051 
 123   0.0000       0.129124         3.5136 
 124   0.0000       0.134069         3.6482 
 125   0.0000       0.139387         3.7929 
 126   0.0000       0.146883         3.9969 
 127   0.0000       0.150672         4.1000 
 128   0.0000       0.153265         4.1706 
 129   0.0000       0.156386         4.2555 
 130   0.0000       0.158422         4.3109 
 131   0.0000       0.164259         4.4697 
 132   0.0000       0.165706         4.5091 
 133   0.0000       0.171042         4.6543 
 134   0.0000       0.172402         4.6913 
 135   0.0000       0.173537         4.7222 
 136   0.0000       0.175047         4.7633 
 137   0.0000       0.180602         4.9144 
 138   0.0000       0.182642         4.9699 
 139   0.0000       0.185671         5.0524 
 140   0.0000       0.186910         5.0861 
 141   0.0000       0.188296         5.1238 
 142   0.0000       0.189397         5.1537 
 143   0.0000       0.191249         5.2041 
 144   0.0000       0.194924         5.3042 
 145   0.0000       0.198594         5.4040 
 146   0.0000       0.201392         5.4802 
 147   0.0000       0.203586         5.5398 
 148   0.0000       0.205601         5.5947 
 149   0.0000       0.209283         5.6949 
 150   0.0000       0.209849         5.7103 
 151   0.0000       0.212063         5.7705 
 152   0.0000       0.214309         5.8316 
 153   0.0000       0.217633         5.9221 
 154   0.0000       0.218357         5.9418 
 155   0.0000       0.220731         6.0064 
 156   0.0000       0.224370         6.1054 
 157   0.0000       0.225603         6.1390 
 158   0.0000       0.228583         6.2201 
 159   0.0000       0.231905         6.3105 
 160   0.0000       0.236049         6.4232 
 161   0.0000       0.239306         6.5119 
 162   0.0000       0.244439         6.6515 
 163   0.0000       0.247656         6.7391 
 164   0.0000       0.249290         6.7835 
 165   0.0000       0.255765         6.9597 
 166   0.0000       0.259964         7.0740 
 167   0.0000       0.263742         7.1768 
 168   0.0000       0.265694         7.2299 
 169   0.0000       0.269780         7.3411 
 170   0.0000       0.272666         7.4196 
 171   0.0000       0.273883         7.4527 
 172   0.0000       0.278524         7.5790 
 173   0.0000       0.279994         7.6190 
 174   0.0000       0.282198         7.6790 
 175   0.0000       0.284454         7.7404 
 176   0.0000       0.285573         7.7708 
 177   0.0000       0.287109         7.8126 
 178   0.0000       0.290430         7.9030 
 179   0.0000       0.291020         7.9191 
 180   0.0000       0.293925         7.9981 
 181   0.0000       0.296604         8.0710 
 182   0.0000       0.297462         8.0943 
 183   0.0000       0.298563         8.1243 
 184   0.0000       0.301596         8.2068 
 185   0.0000       0.302884         8.2419 
 186   0.0000       0.303776         8.2662 
 187   0.0000       0.305821         8.3218 
 188   0.0000       0.307273         8.3613 
 189   0.0000       0.308328         8.3900 
 190   0.0000       0.312009         8.4902 
 191   0.0000       0.312343         8.4993 
 192   0.0000       0.316186         8.6039 
 193   0.0000       0.318542         8.6680 
 194   0.0000       0.321583         8.7507 
 195   0.0000       0.328279         8.9329 
 196   0.0000       0.329613         8.9692 
 197   0.0000       0.334393         9.0993 
 198   0.0000       0.335364         9.1257 
 199   0.0000       0.337933         9.1956 
 200   0.0000       0.338667         9.2156 
 201   0.0000       0.341426         9.2907 
 202   0.0000       0.343246         9.3402 
 203   0.0000       0.347319         9.4510 
 204   0.0000       0.350571         9.5395 
 205   0.0000       0.352473         9.5913 
 206   0.0000       0.354496         9.6463 
 207   0.0000       0.356966         9.7135 
 208   0.0000       0.357606         9.7309 
 209   0.0000       0.360035         9.7971 
 210   0.0000       0.363926         9.9029 
 211   0.0000       0.365461         9.9447 
 212   0.0000       0.367255         9.9935 
 213   0.0000       0.372051        10.1240 
 214   0.0000       0.373097        10.1525 
 215   0.0000       0.375698        10.2233 
 216   0.0000       0.379980        10.3398 
 217   0.0000       0.383004        10.4221 
 218   0.0000       0.386255        10.5105 
 219   0.0000       0.392276        10.6744 
 220   0.0000       0.398734        10.8501 
 221   0.0000       0.399508        10.8712 
 222   0.0000       0.403919        10.9912 
 223   0.0000       0.406450        11.0601 
 224   0.0000       0.409287        11.1373 
 225   0.0000       0.412373        11.2213 
 226   0.0000       0.414651        11.2832 
 227   0.0000       0.416572        11.3355 
 228   0.0000       0.420284        11.4365 
 229   0.0000       0.421289        11.4638 
 230   0.0000       0.423428        11.5221 
 231   0.0000       0.426603        11.6085 
 232   0.0000       0.431740        11.7482 
 233   0.0000       0.435875        11.8608 
 234   0.0000       0.437251        11.8982 
 235   0.0000       0.443230        12.0609 
 236   0.0000       0.448013        12.1910 
 237   0.0000       0.452375        12.3097 
 238   0.0000       0.456127        12.4119 
 239   0.0000       0.463030        12.5997 
 240   0.0000       0.470361        12.7992 
 241   0.0000       0.473349        12.8805 
 242   0.0000       0.477361        12.9897 
 243   0.0000       0.480635        13.0787 
 244   0.0000       0.488250        13.2860 
 245   0.0000       0.489809        13.3284 
 246   0.0000       0.495484        13.4828 
 247   0.0000       0.501186        13.6380 
 248   0.0000       0.504502        13.7282 
 249   0.0000       0.509038        13.8516 
 250   0.0000       0.514939        14.0122 
 251   0.0000       0.516309        14.0495 
 252   0.0000       0.517006        14.0685 
 253   0.0000       0.519204        14.1283 
 254   0.0000       0.519970        14.1491 
 255   0.0000       0.521950        14.2030 
 256   0.0000       0.524742        14.2790 
 257   0.0000       0.531156        14.4535 
 258   0.0000       0.532318        14.4851 
 259   0.0000       0.534041        14.5320 
 260   0.0000       0.534227        14.5371 
 261   0.0000       0.534921        14.5559 
 262   0.0000       0.541892        14.7456 
 263   0.0000       0.545521        14.8444 
 264   0.0000       0.545763        14.8510 
 265   0.0000       0.552142        15.0245 
 266   0.0000       0.554073        15.0771 
 267   0.0000       0.556782        15.1508 
 268   0.0000       0.557468        15.1695 
 269   0.0000       0.561539        15.2802 
 270   0.0000       0.563328        15.3289 
 271   0.0000       0.563542        15.3348 
 272   0.0000       0.566227        15.4078 
 273   0.0000       0.567004        15.4290 
 274   0.0000       0.569701        15.5024 
 275   0.0000       0.570824        15.5329 
 276   0.0000       0.574246        15.6260 
 277   0.0000       0.575391        15.6572 
 278   0.0000       0.577297        15.7091 
 279   0.0000       0.579304        15.7637 
 280   0.0000       0.579598        15.7717 
 281   0.0000       0.582942        15.8627 
 282   0.0000       0.584823        15.9138 
 283   0.0000       0.588982        16.0270 
 284   0.0000       0.592312        16.1176 
 285   0.0000       0.592876        16.1330 
 286   0.0000       0.593826        16.1588 
 287   0.0000       0.594396        16.1743 
 288   0.0000       0.596722        16.2376 
 289   0.0000       0.599448        16.3118 
 290   0.0000       0.599985        16.3264 
 291   0.0000       0.602460        16.3938 
 292   0.0000       0.603543        16.4232 
 293   0.0000       0.605765        16.4837 
 294   0.0000       0.605986        16.4897 
 295   0.0000       0.610125        16.6023 
 296   0.0000       0.612000        16.6534 
 297   0.0000       0.613986        16.7074 
 298   0.0000       0.614457        16.7202 
 299   0.0000       0.615893        16.7593 
 300   0.0000       0.618560        16.8319 
 301   0.0000       0.619231        16.8501 
 302   0.0000       0.620315        16.8796 
 303   0.0000       0.622723        16.9452 
 304   0.0000       0.624895        17.0043 
 305   0.0000       0.626781        17.0556 
 306   0.0000       0.629438        17.1279 
 307   0.0000       0.629855        17.1392 
 308   0.0000       0.631459        17.1829 
 309   0.0000       0.636499        17.3200 
 310   0.0000       0.638279        17.3685 
 311   0.0000       0.640021        17.4159 
 312   0.0000       0.641225        17.4486 
 313   0.0000       0.644884        17.5482 
 314   0.0000       0.649113        17.6633 
 315   0.0000       0.650366        17.6974 
 316   0.0000       0.653598        17.7853 
 317   0.0000       0.656517        17.8647 
 318   0.0000       0.658174        17.9098 
 319   0.0000       0.662693        18.0328 
 320   0.0000       0.664780        18.0896 
 321   0.0000       0.672205        18.2916 
 322   0.0000       0.672452        18.2983 
 323   0.0000       0.677100        18.4248 
 324   0.0000       0.677600        18.4384 
 325   0.0000       0.678419        18.4607 
 326   0.0000       0.681566        18.5463 
 327   0.0000       0.683390        18.5960 
 328   0.0000       0.689956        18.7746 
 329   0.0000       0.693081        18.8597 
 330   0.0000       0.696902        18.9637 
 331   0.0000       0.700012        19.0483 
 332   0.0000       0.701965        19.1014 
 333   0.0000       0.706620        19.2281 
 334   0.0000       0.710371        19.3302 
 335   0.0000       0.714098        19.4316 
 336   0.0000       0.717342        19.5199 
 337   0.0000       0.719307        19.5733 
 338   0.0000       0.720530        19.6066 
 339   0.0000       0.724069        19.7029 
 340   0.0000       0.725888        19.7524 
 341   0.0000       0.726708        19.7747 
 342   0.0000       0.728984        19.8367 
 343   0.0000       0.733242        19.9525 
 344   0.0000       0.737452        20.0671 
 345   0.0000       0.738776        20.1031 
 346   0.0000       0.739931        20.1345 
 347   0.0000       0.741499        20.1772 
 348   0.0000       0.744254        20.2522 
 349   0.0000       0.746802        20.3215 
 350   0.0000       0.754625        20.5344 
 351   0.0000       0.755368        20.5546 
 352   0.0000       0.762667        20.7532 
 353   0.0000       0.766452        20.8562 
 354   0.0000       0.769543        20.9403 
 355   0.0000       0.773510        21.0483 
 356   0.0000       0.779223        21.2037 
 357   0.0000       0.784610        21.3503 
 358   0.0000       0.789351        21.4793 
 359   0.0000       0.801402        21.8073 
 360   0.0000       0.804654        21.8958 
 361   0.0000       0.806312        21.9409 
 362   0.0000       0.816935        22.2299 
 363   0.0000       0.820009        22.3136 
 364   0.0000       0.823552        22.4100 
 365   0.0000       0.827639        22.5212 
 366   0.0000       0.834125        22.6977 
 367   0.0000       0.838822        22.8255 
 368   0.0000       0.843227        22.9454 
 369   0.0000       0.845582        23.0095 
 370   0.0000       0.853694        23.2302 
 371   0.0000       0.855049        23.2671 
 372   0.0000       0.857894        23.3445 
 373   0.0000       0.862097        23.4589 
 374   0.0000       0.867688        23.6110 
 375   0.0000       0.869005        23.6468 
 376   0.0000       0.870519        23.6880 
 377   0.0000       0.872705        23.7475 
 378   0.0000       0.877398        23.8752 
 379   0.0000       0.879254        23.9257 
 380   0.0000       0.881754        23.9937 
 381   0.0000       0.887879        24.1604 
 382   0.0000       0.892750        24.2930 
 383   0.0000       0.903067        24.5737 
 384   0.0000       0.906242        24.6601 
 385   0.0000       0.909873        24.7589 
 386   0.0000       0.917228        24.9590 
 387   0.0000       0.922910        25.1137 
 388   0.0000       0.928119        25.2554 
 389   0.0000       0.937815        25.5192 
 390   0.0000       0.942078        25.6352 
 391   0.0000       0.944262        25.6947 
 392   0.0000       0.952384        25.9157 
 393   0.0000       0.955648        26.0045 
 394   0.0000       0.965702        26.2781 
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 1007   0.0000       3.763941       102.4220 
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 1047   0.0000       3.974689       108.1568 
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 1056   0.0000       4.026543       109.5678 
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 1064   0.0000       4.067293       110.6767 
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 1066   0.0000       4.079617       111.0120 
 1067   0.0000       4.081609       111.0662 
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 1069   0.0000       4.098474       111.5251 
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 1077   0.0000       4.156713       113.1099 
 1078   0.0000       4.171474       113.5116 
 1079   0.0000       4.178854       113.7124 
 1080   0.0000       4.183273       113.8326 
 1081   0.0000       4.190335       114.0248 
 1082   0.0000       4.192480       114.0832 
 1083   0.0000       4.195429       114.1634 
 1084   0.0000       4.199398       114.2714 
 1085   0.0000       4.200578       114.3035 
 1086   0.0000       4.204320       114.4054 
 1087   0.0000       4.208748       114.5259 
 1088   0.0000       4.210154       114.5641 
 1089   0.0000       4.211464       114.5998 
 1090   0.0000       4.213709       114.6608 
 1091   0.0000       4.220817       114.8543 
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 1124   0.0000       4.372946       118.9939 
 1125   0.0000       4.382995       119.2674 
 1126   0.0000       4.385463       119.3345 
 1127   0.0000       4.387126       119.3798 
 1128   0.0000       4.397189       119.6536 
 1129   0.0000       4.404212       119.8447 
 1130   0.0000       4.413134       120.0875 
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 1133   0.0000       4.437426       120.7485 
 1134   0.0000       4.446388       120.9924 
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 1137   0.0000       4.458752       121.3288 
 1138   0.0000       4.462729       121.4370 
 1139   0.0000       4.463242       121.4510 
 1140   0.0000       4.464845       121.4946 
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 1146   0.0000       4.514135       122.8359 
 1147   0.0000       4.525469       123.1443 
 1148   0.0000       4.532576       123.3377 
 1149   0.0000       4.538070       123.4872 
 1150   0.0000       4.544471       123.6613 
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 1153   0.0000       4.567415       124.2857 
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 1157   0.0000       4.592206       124.9603 
 1158   0.0000       4.598824       125.1404 
 1159   0.0000       4.605121       125.3117 
 1160   0.0000       4.605573       125.3240 
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 1167   0.0000       4.661099       126.8349 
 1168   0.0000       4.672410       127.1427 
 1169   0.0000       4.682449       127.4159 
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 1175   0.0000       4.710346       128.1750 
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 1177   0.0000       4.733308       128.7999 
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 1179   0.0000       4.740694       129.0008 
 1180   0.0000       4.751621       129.2982 
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 1184   0.0000       4.769170       129.7757 
 1185   0.0000       4.787519       130.2750 
 1186   0.0000       4.793274       130.4316 
 1187   0.0000       4.802166       130.6736 
 1188   0.0000       4.804478       130.7365 
 1189   0.0000       4.812018       130.9417 
 1190   0.0000       4.816230       131.0563 
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 1192   0.0000       4.831085       131.4605 
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 1194   0.0000       4.840829       131.7257 
 1195   0.0000       4.842883       131.7816 
 1196   0.0000       4.845876       131.8630 
 1197   0.0000       4.852717       132.0491 
 1198   0.0000       4.859684       132.2387 
 1199   0.0000       4.864591       132.3722 
 1200   0.0000       4.878642       132.7546 
 1201   0.0000       4.893215       133.1512 
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 1203   0.0000       4.947467       134.6274 
 1204   0.0000       4.956325       134.8685 
 1205   0.0000       4.972865       135.3185 
 1206   0.0000       5.014508       136.4517 
 1207   0.0000       5.039390       137.1288 
 1208   0.0000       5.053440       137.5111 
 1209   0.0000       5.063248       137.7780 
 1210   0.0000       5.075034       138.0987 
 1211   0.0000       5.078218       138.1853 
 1212   0.0000       5.100138       138.7818 
 1213   0.0000       5.105360       138.9239 
 1214   0.0000       5.107851       138.9917 
 1215   0.0000       5.122549       139.3917 
 1216   0.0000       5.131456       139.6340 
 1217   0.0000       5.146634       140.0470 
 1218   0.0000       5.148066       140.0860 
 1219   0.0000       5.165309       140.5552 
 1220   0.0000       5.174013       140.7920 
 1221   0.0000       5.190529       141.2415 
 1222   0.0000       5.196497       141.4039 
 1223   0.0000       5.197162       141.4220 
 1224   0.0000       5.207754       141.7102 
 1225   0.0000       5.217897       141.9862 
 1226   0.0000       5.227392       142.2446 
 1227   0.0000       5.230580       142.3313 
 1228   0.0000       5.231677       142.3612 
 1229   0.0000       5.235338       142.4608 
 1230   0.0000       5.256624       143.0400 
 1231   0.0000       5.261095       143.1617 
 1232   0.0000       5.263621       143.2304 
 1233   0.0000       5.266561       143.3104 
 1234   0.0000       5.270790       143.4255 
 1235   0.0000       5.271715       143.4506 
 1236   0.0000       5.278511       143.6356 
 1237   0.0000       5.281702       143.7224 
 1238   0.0000       5.303077       144.3040 
 1239   0.0000       5.306799       144.4053 
 1240   0.0000       5.311236       144.5261 
 1241   0.0000       5.321291       144.7997 
 1242   0.0000       5.327625       144.9721 
 1243   0.0000       5.332453       145.1034 
 1244   0.0000       5.341481       145.3491 
 1245   0.0000       5.342291       145.3711 
 1246   0.0000       5.362144       145.9114 
 1247   0.0000       5.370340       146.1344 
 1248   0.0000       5.380801       146.4190 
 1249   0.0000       5.387741       146.6079 
 1250   0.0000       5.389306       146.6505 
 1251   0.0000       5.397417       146.8712 
 1252   0.0000       5.405249       147.0843 
 1253   0.0000       5.408016       147.1596 
 1254   0.0000       5.417553       147.4191 
 1255   0.0000       5.419846       147.4815 
 1256   0.0000       5.438126       147.9789 
 1257   0.0000       5.464307       148.6913 
 1258   0.0000       5.466677       148.7558 
 1259   0.0000       5.478540       149.0786 
 1260   0.0000      23.272790       633.2848 
 1261   0.0000      23.285178       633.6219 
 1262   0.0000      23.300168       634.0298 
 1263   0.0000      23.319298       634.5504 
 1264   0.0000      23.363874       635.7633 
 1265   0.0000      23.375525       636.0804 
 1266   0.0000      23.551308       640.8637 
 1267   0.0000      23.579774       641.6383 
 1268   0.0000      23.603464       642.2829 
 1269   0.0000      23.610213       642.4666 
 1270   0.0000      23.612325       642.5240 
 1271   0.0000      23.630036       643.0060 
 1272   0.0000      23.640031       643.2779 
 1273   0.0000      23.653254       643.6378 
 1274   0.0000      23.663250       643.9098 
 1275   0.0000      23.669057       644.0678 
 1276   0.0000      23.677921       644.3090 
 1277   0.0000      23.687074       644.5580 
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 1280   0.0000      23.704355       645.0283 
 1281   0.0000      23.705103       645.0486 
 1282   0.0000      23.718227       645.4058 
 1283   0.0000      23.723747       645.5560 
 1284   0.0000      23.734388       645.8455 
 1285   0.0000      23.758757       646.5086 
 1286   0.0000      23.764250       646.6581 
 1287   0.0000      23.780515       647.1007 
 1288   0.0000      23.798750       647.5969 
 1289   0.0000      23.914863       650.7565 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.128626
   1 C :   -0.151954
   2 C :   -0.141572
   3 C :   -0.171471
   4 C :   -0.176559
   5 H :    0.073016
   6 H :    0.081090
   7 H :    0.081504
   8 H :    0.072901
   9 H :    0.066207
  10 H :    0.079525
  11 H :    0.074849
  12 H :    0.084571
  13 H :    0.067962
  14 H :    0.088772
  15 C :   -0.105190
  16 C :   -0.203850
  17 C :   -0.143822
  18 C :   -0.109970
  19 C :   -0.227701
  20 H :    0.046618
  21 H :    0.101249
  22 H :    0.084490
  23 H :    0.090340
  24 H :    0.088081
  25 H :    0.063461
  26 H :    0.075149
  27 H :    0.079263
  28 H :    0.089794
  29 H :    0.076162
  30 C :   -0.148153
  31 C :   -0.200605
  32 C :   -0.113475
  33 C :   -0.173910
  34 C :   -0.160256
  35 H :    0.081025
  36 H :    0.080090
  37 H :    0.084372
  38 H :    0.080855
  39 H :    0.064372
  40 H :    0.086674
  41 H :    0.087093
  42 H :    0.074587
  43 H :    0.074109
  44 H :    0.085126
  45 C :   -0.176665
  46 C :   -0.126482
  47 C :   -0.193832
  48 C :   -0.142778
  49 C :   -0.148187
  50 H :    0.089558
  51 H :    0.076942
  52 H :    0.067403
  53 H :    0.072914
  54 H :    0.078175
  55 H :    0.089943
  56 H :    0.081790
  57 H :    0.069969
  58 H :    0.085076
  59 H :    0.074831
  60 C :   -0.151011
  61 C :   -0.176302
  62 C :   -0.126565
  63 C :   -0.162832
  64 C :   -0.166590
  65 H :    0.064364
  66 H :    0.094170
  67 H :    0.090810
  68 H :    0.076502
  69 H :    0.084654
  70 H :    0.046078
  71 H :    0.077504
  72 H :    0.091851
  73 H :    0.077573
  74 H :    0.075016
  75 C :   -0.137516
  76 C :   -0.150666
  77 C :   -0.167677
  78 C :   -0.152085
  79 C :   -0.178976
  80 H :    0.084087
  81 H :    0.074408
  82 H :    0.082559
  83 H :    0.077336
  84 H :    0.080775
  85 H :    0.071064
  86 H :    0.074425
  87 H :    0.079086
  88 H :    0.087254
  89 H :    0.075858
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255001
   1 C :   -0.242142
   2 C :   -0.245211
   3 C :   -0.241036
   4 C :   -0.249919
   5 H :    0.132433
   6 H :    0.116466
   7 H :    0.127058
   8 H :    0.123217
   9 H :    0.117459
  10 H :    0.118259
  11 H :    0.126805
  12 H :    0.121860
  13 H :    0.126276
  14 H :    0.122473
  15 C :   -0.254182
  16 C :   -0.239120
  17 C :   -0.254871
  18 C :   -0.257233
  19 C :   -0.245867
  20 H :    0.135285
  21 H :    0.123469
  22 H :    0.120649
  23 H :    0.116928
  24 H :    0.125410
  25 H :    0.132457
  26 H :    0.131856
  27 H :    0.119849
  28 H :    0.123158
  29 H :    0.123601
  30 C :   -0.244255
  31 C :   -0.245803
  32 C :   -0.231651
  33 C :   -0.239958
  34 C :   -0.248893
  35 H :    0.120502
  36 H :    0.122340
  37 H :    0.124430
  38 H :    0.115680
  39 H :    0.118638
  40 H :    0.116745
  41 H :    0.126411
  42 H :    0.121955
  43 H :    0.117702
  44 H :    0.122624
  45 C :   -0.223629
  46 C :   -0.234467
  47 C :   -0.238714
  48 C :   -0.246547
  49 C :   -0.241297
  50 H :    0.120983
  51 H :    0.113217
  52 H :    0.117436
  53 H :    0.114333
  54 H :    0.126967
  55 H :    0.116014
  56 H :    0.111490
  57 H :    0.121994
  58 H :    0.118039
  59 H :    0.124609
  60 C :   -0.261957
  61 C :   -0.234330
  62 C :   -0.227635
  63 C :   -0.228346
  64 C :   -0.262516
  65 H :    0.130977
  66 H :    0.123870
  67 H :    0.111113
  68 H :    0.123420
  69 H :    0.114231
  70 H :    0.128638
  71 H :    0.122774
  72 H :    0.113924
  73 H :    0.125100
  74 H :    0.123819
  75 C :   -0.247223
  76 C :   -0.237722
  77 C :   -0.245942
  78 C :   -0.228319
  79 C :   -0.208942
  80 H :    0.118160
  81 H :    0.124732
  82 H :    0.122877
  83 H :    0.122460
  84 H :    0.115961
  85 H :    0.122147
  86 H :    0.118562
  87 H :    0.104746
  88 H :    0.107216
  89 H :    0.110923

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.732623  s :     2.732623
      pz      :     1.016773  p :     3.027716
      px      :     1.006146
      py      :     1.004796
      dz2     :     0.094452  d :     0.444267
      dxz     :     0.085006
      dyz     :     0.111610
      dx2y2   :     0.064648
      dxy     :     0.088552
      f0      :     0.009670  f :     0.050395
      f+1     :     0.006886
      f-1     :     0.010598
      f+2     :     0.006324
      f-2     :     0.005126
      f+3     :     0.005722
      f-3     :     0.006069
  1 C s       :     2.745249  s :     2.745249
      pz      :     1.014340  p :     3.013589
      px      :     1.005967
      py      :     0.993282
      dz2     :     0.096685  d :     0.434770
      dxz     :     0.091569
      dyz     :     0.114065
      dx2y2   :     0.040513
      dxy     :     0.091938
      f0      :     0.007245  f :     0.048534
      f+1     :     0.006577
      f-1     :     0.011271
      f+2     :     0.008344
      f-2     :     0.006918
      f+3     :     0.002565
      f-3     :     0.005614
  2 C s       :     2.752780  s :     2.752780
      pz      :     0.997681  p :     3.019643
      px      :     1.018169
      py      :     1.003793
      dz2     :     0.063051  d :     0.427160
      dxz     :     0.109328
      dyz     :     0.101876
      dx2y2   :     0.088326
      dxy     :     0.064579
      f0      :     0.006955  f :     0.045628
      f+1     :     0.002278
      f-1     :     0.012043
      f+2     :     0.006316
      f-2     :     0.006067
      f+3     :     0.007699
      f-3     :     0.004270
  3 C s       :     2.774552  s :     2.774552
      pz      :     1.014270  p :     3.009722
      px      :     0.998689
      py      :     0.996763
      dz2     :     0.100802  d :     0.413242
      dxz     :     0.069224
      dyz     :     0.088066
      dx2y2   :     0.099107
      dxy     :     0.056043
      f0      :     0.007763  f :     0.043521
      f+1     :     0.005398
      f-1     :     0.007374
      f+2     :     0.007175
      f-2     :     0.008049
      f+3     :     0.005323
      f-3     :     0.002440
  4 C s       :     2.758173  s :     2.758173
      pz      :     0.986276  p :     3.014141
      px      :     1.019233
      py      :     1.008631
      dz2     :     0.107655  d :     0.432840
      dxz     :     0.048702
      dyz     :     0.099970
      dx2y2   :     0.081673
      dxy     :     0.094839
      f0      :     0.006814  f :     0.044766
      f+1     :     0.006339
      f-1     :     0.006692
      f+2     :     0.008234
      f-2     :     0.004297
      f+3     :     0.006477
      f-3     :     0.005913
  5 H s       :     0.810330  s :     0.810330
      pz      :     0.013183  p :     0.057238
      px      :     0.028354
      py      :     0.015700
  6 H s       :     0.815446  s :     0.815446
      pz      :     0.024043  p :     0.068088
      px      :     0.025588
      py      :     0.018457
  7 H s       :     0.816584  s :     0.816584
      pz      :     0.012181  p :     0.056358
      px      :     0.025984
      py      :     0.018192
  8 H s       :     0.811779  s :     0.811779
      pz      :     0.019238  p :     0.065003
      px      :     0.027214
      py      :     0.018552
  9 H s       :     0.818323  s :     0.818323
      pz      :     0.018889  p :     0.064218
      px      :     0.030211
      py      :     0.015117
 10 H s       :     0.821411  s :     0.821411
      pz      :     0.022630  p :     0.060330
      px      :     0.023746
      py      :     0.013954
 11 H s       :     0.822737  s :     0.822737
      pz      :     0.010886  p :     0.050458
      px      :     0.029591
      py      :     0.009981
 12 H s       :     0.822725  s :     0.822725
      pz      :     0.012105  p :     0.055415
      px      :     0.015107
      py      :     0.028203
 13 H s       :     0.819901  s :     0.819901
      pz      :     0.026265  p :     0.053824
      px      :     0.015447
      py      :     0.012112
 14 H s       :     0.815929  s :     0.815929
      pz      :     0.014257  p :     0.061597
      px      :     0.030470
      py      :     0.016870
 15 C s       :     2.769840  s :     2.769840
      pz      :     1.008827  p :     3.026483
      px      :     1.011974
      py      :     1.005682
      dz2     :     0.080824  d :     0.414295
      dxz     :     0.064166
      dyz     :     0.112311
      dx2y2   :     0.082825
      dxy     :     0.074169
      f0      :     0.005615  f :     0.043565
      f+1     :     0.004952
      f-1     :     0.008252
      f+2     :     0.005177
      f-2     :     0.008968
      f+3     :     0.005877
      f-3     :     0.004724
 16 C s       :     2.767385  s :     2.767385
      pz      :     1.006373  p :     3.023345
      px      :     1.020318
      py      :     0.996654
      dz2     :     0.091936  d :     0.405877
      dxz     :     0.069208
      dyz     :     0.085610
      dx2y2   :     0.061781
      dxy     :     0.097342
      f0      :     0.006154  f :     0.042514
      f+1     :     0.005513
      f-1     :     0.007760
      f+2     :     0.005983
      f-2     :     0.005289
      f+3     :     0.004057
      f-3     :     0.007758
 17 C s       :     2.766546  s :     2.766546
      pz      :     1.015678  p :     3.014631
      px      :     0.996703
      py      :     1.002250
      dz2     :     0.087345  d :     0.428425
      dxz     :     0.073990
      dyz     :     0.110655
      dx2y2   :     0.097315
      dxy     :     0.059121
      f0      :     0.007715  f :     0.045270
      f+1     :     0.006168
      f-1     :     0.006930
      f+2     :     0.005377
      f-2     :     0.007504
      f+3     :     0.006940
      f-3     :     0.004635
 18 C s       :     2.753481  s :     2.753481
      pz      :     1.023566  p :     3.027598
      px      :     1.001731
      py      :     1.002302
      dz2     :     0.097610  d :     0.428991
      dxz     :     0.107916
      dyz     :     0.077478
      dx2y2   :     0.082121
      dxy     :     0.063865
      f0      :     0.009338  f :     0.047163
      f+1     :     0.005186
      f-1     :     0.007643
      f+2     :     0.008440
      f-2     :     0.006742
      f+3     :     0.006627
      f-3     :     0.003187
 19 C s       :     2.777236  s :     2.777236
      pz      :     1.001735  p :     3.014135
      px      :     1.003610
      py      :     1.008790
      dz2     :     0.099594  d :     0.411602
      dxz     :     0.058212
      dyz     :     0.072368
      dx2y2   :     0.086794
      dxy     :     0.094635
      f0      :     0.003529  f :     0.042893
      f+1     :     0.007176
      f-1     :     0.006356
      f+2     :     0.008479
      f-2     :     0.004934
      f+3     :     0.005153
      f-3     :     0.007267
 20 H s       :     0.811190  s :     0.811190
      pz      :     0.020639  p :     0.053526
      px      :     0.014885
      py      :     0.018002
 21 H s       :     0.818723  s :     0.818723
      pz      :     0.011784  p :     0.057808
      px      :     0.032106
      py      :     0.013919
 22 H s       :     0.821961  s :     0.821961
      pz      :     0.027506  p :     0.057391
      px      :     0.015371
      py      :     0.014514
 23 H s       :     0.821252  s :     0.821252
      pz      :     0.014471  p :     0.061819
      px      :     0.026863
      py      :     0.020485
 24 H s       :     0.819707  s :     0.819707
      pz      :     0.024059  p :     0.054883
      px      :     0.015943
      py      :     0.014881
 25 H s       :     0.813607  s :     0.813607
      pz      :     0.010845  p :     0.053936
      px      :     0.030443
      py      :     0.012648
 26 H s       :     0.810267  s :     0.810267
      pz      :     0.012733  p :     0.057877
      px      :     0.018013
      py      :     0.027131
 27 H s       :     0.817756  s :     0.817756
      pz      :     0.018979  p :     0.062394
      px      :     0.029477
      py      :     0.013938
 28 H s       :     0.824233  s :     0.824233
      pz      :     0.010905  p :     0.052609
      px      :     0.027356
      py      :     0.014348
 29 H s       :     0.819967  s :     0.819967
      pz      :     0.028456  p :     0.056432
      px      :     0.016378
      py      :     0.011598
 30 C s       :     2.769883  s :     2.769883
      pz      :     1.001437  p :     3.022633
      px      :     1.022214
      py      :     0.998982
      dz2     :     0.078639  d :     0.410152
      dxz     :     0.075139
      dyz     :     0.109189
      dx2y2   :     0.065515
      dxy     :     0.081670
      f0      :     0.007914  f :     0.041586
      f+1     :     0.004406
      f-1     :     0.006958
      f+2     :     0.005233
      f-2     :     0.007321
      f+3     :     0.005129
      f-3     :     0.004625
 31 C s       :     2.763071  s :     2.763071
      pz      :     0.999117  p :     3.034819
      px      :     1.024964
      py      :     1.010738
      dz2     :     0.073154  d :     0.405506
      dxz     :     0.090015
      dyz     :     0.095725
      dx2y2   :     0.067079
      dxy     :     0.079532
      f0      :     0.008944  f :     0.042407
      f+1     :     0.003906
      f-1     :     0.006620
      f+2     :     0.006812
      f-2     :     0.005868
      f+3     :     0.005334
      f-3     :     0.004922
 32 C s       :     2.760833  s :     2.760833
      pz      :     1.001829  p :     3.031081
      px      :     1.028462
      py      :     1.000790
      dz2     :     0.102191  d :     0.397809
      dxz     :     0.064006
      dyz     :     0.104553
      dx2y2   :     0.048190
      dxy     :     0.078870
      f0      :     0.007970  f :     0.041927
      f+1     :     0.006260
      f-1     :     0.007747
      f+2     :     0.006593
      f-2     :     0.005758
      f+3     :     0.003524
      f-3     :     0.004076
 33 C s       :     2.780454  s :     2.780454
      pz      :     0.999942  p :     3.017208
      px      :     1.008399
      py      :     1.008867
      dz2     :     0.059846  d :     0.400945
      dxz     :     0.097228
      dyz     :     0.093752
      dx2y2   :     0.089575
      dxy     :     0.060545
      f0      :     0.005206  f :     0.041350
      f+1     :     0.002695
      f-1     :     0.010220
      f+2     :     0.005654
      f-2     :     0.006399
      f+3     :     0.007832
      f-3     :     0.003343
 34 C s       :     2.769984  s :     2.769984
      pz      :     1.006010  p :     3.027417
      px      :     1.021674
      py      :     0.999733
      dz2     :     0.103144  d :     0.409162
      dxz     :     0.064250
      dyz     :     0.092442
      dx2y2   :     0.038585
      dxy     :     0.110741
      f0      :     0.007031  f :     0.042330
      f+1     :     0.006064
      f-1     :     0.009924
      f+2     :     0.005505
      f-2     :     0.004803
      f+3     :     0.002992
      f-3     :     0.006010
 35 H s       :     0.822523  s :     0.822523
      pz      :     0.013943  p :     0.056975
      px      :     0.028919
      py      :     0.014114
 36 H s       :     0.818942  s :     0.818942
      pz      :     0.019513  p :     0.058719
      px      :     0.021526
      py      :     0.017680
 37 H s       :     0.816829  s :     0.816829
      pz      :     0.021123  p :     0.058742
      px      :     0.023681
      py      :     0.013938
 38 H s       :     0.822940  s :     0.822940
      pz      :     0.016324  p :     0.061380
      px      :     0.028923
      py      :     0.016134
 39 H s       :     0.813572  s :     0.813572
      pz      :     0.016061  p :     0.067790
      px      :     0.033565
      py      :     0.018165
 40 H s       :     0.821443  s :     0.821443
      pz      :     0.016244  p :     0.061812
      px      :     0.021184
      py      :     0.024384
 41 H s       :     0.822404  s :     0.822404
      pz      :     0.013974  p :     0.051184
      px      :     0.027347
      py      :     0.009864
 42 H s       :     0.820232  s :     0.820232
      pz      :     0.022768  p :     0.057812
      px      :     0.022427
      py      :     0.012618
 43 H s       :     0.820774  s :     0.820774
      pz      :     0.013746  p :     0.061524
      px      :     0.028130
      py      :     0.019649
 44 H s       :     0.821672  s :     0.821672
      pz      :     0.013640  p :     0.055704
      px      :     0.022633
      py      :     0.019431
 45 C s       :     2.791240  s :     2.791240
      pz      :     1.014824  p :     3.029334
      px      :     1.013909
      py      :     1.000601
      dz2     :     0.076345  d :     0.366263
      dxz     :     0.056803
      dyz     :     0.066221
      dx2y2   :     0.083045
      dxy     :     0.083848
      f0      :     0.004388  f :     0.036792
      f+1     :     0.004059
      f-1     :     0.003237
      f+2     :     0.006955
      f-2     :     0.005069
      f+3     :     0.005853
      f-3     :     0.007232
 46 C s       :     2.774081  s :     2.774081
      pz      :     1.028124  p :     3.035191
      px      :     1.012126
      py      :     0.994942
      dz2     :     0.081703  d :     0.385932
      dxz     :     0.044297
      dyz     :     0.080503
      dx2y2   :     0.103627
      dxy     :     0.075800
      f0      :     0.004213  f :     0.039263
      f+1     :     0.004271
      f-1     :     0.006273
      f+2     :     0.006630
      f-2     :     0.004779
      f+3     :     0.007881
      f-3     :     0.005215
 47 C s       :     2.777687  s :     2.777687
      pz      :     1.007171  p :     3.025726
      px      :     1.016079
      py      :     1.002476
      dz2     :     0.058619  d :     0.394401
      dxz     :     0.077960
      dyz     :     0.101982
      dx2y2   :     0.062286
      dxy     :     0.093554
      f0      :     0.004366  f :     0.040900
      f+1     :     0.006836
      f-1     :     0.006164
      f+2     :     0.004469
      f-2     :     0.005895
      f+3     :     0.007092
      f-3     :     0.006079
 48 C s       :     2.765540  s :     2.765540
      pz      :     1.015895  p :     3.027836
      px      :     1.006568
      py      :     1.005374
      dz2     :     0.112672  d :     0.410814
      dxz     :     0.031940
      dyz     :     0.082797
      dx2y2   :     0.105708
      dxy     :     0.077697
      f0      :     0.004066  f :     0.042357
      f+1     :     0.003689
      f-1     :     0.006922
      f+2     :     0.006396
      f-2     :     0.008424
      f+3     :     0.006525
      f-3     :     0.006334
 49 C s       :     2.775858  s :     2.775858
      pz      :     1.014408  p :     3.028093
      px      :     1.002792
      py      :     1.010894
      dz2     :     0.046584  d :     0.397128
      dxz     :     0.099942
      dyz     :     0.093279
      dx2y2   :     0.096045
      dxy     :     0.061279
      f0      :     0.004608  f :     0.040218
      f+1     :     0.005869
      f-1     :     0.005944
      f+2     :     0.006089
      f-2     :     0.004785
      f+3     :     0.005826
      f-3     :     0.007097
 50 H s       :     0.822817  s :     0.822817
      pz      :     0.031959  p :     0.056199
      px      :     0.011119
      py      :     0.013121
 51 H s       :     0.824933  s :     0.824933
      pz      :     0.017573  p :     0.061850
      px      :     0.026616
      py      :     0.017662
 52 H s       :     0.823139  s :     0.823139
      pz      :     0.014430  p :     0.059425
      px      :     0.031701
      py      :     0.013293
 53 H s       :     0.818315  s :     0.818315
      pz      :     0.032870  p :     0.067351
      px      :     0.016132
      py      :     0.018348
 54 H s       :     0.819636  s :     0.819636
      pz      :     0.024666  p :     0.053397
      px      :     0.014005
      py      :     0.014726
 55 H s       :     0.822871  s :     0.822871
      pz      :     0.018862  p :     0.061115
      px      :     0.019338
      py      :     0.022916
 56 H s       :     0.824254  s :     0.824254
      pz      :     0.034599  p :     0.064256
      px      :     0.015562
      py      :     0.014095
 57 H s       :     0.818324  s :     0.818324
      pz      :     0.013189  p :     0.059681
      px      :     0.032152
      py      :     0.014340
 58 H s       :     0.821953  s :     0.821953
      pz      :     0.021596  p :     0.060008
      px      :     0.012314
      py      :     0.026098
 59 H s       :     0.816161  s :     0.816161
      pz      :     0.021433  p :     0.059230
      px      :     0.024565
      py      :     0.013232
 60 C s       :     2.757149  s :     2.757149
      pz      :     1.019927  p :     3.027138
      px      :     0.998739
      py      :     1.008472
      dz2     :     0.085708  d :     0.431089
      dxz     :     0.044050
      dyz     :     0.108809
      dx2y2   :     0.111915
      dxy     :     0.080607
      f0      :     0.003799  f :     0.046581
      f+1     :     0.005342
      f-1     :     0.008846
      f+2     :     0.004847
      f-2     :     0.010568
      f+3     :     0.005887
      f-3     :     0.007292
 61 C s       :     2.765313  s :     2.765313
      pz      :     0.998371  p :     3.027180
      px      :     1.015113
      py      :     1.013696
      dz2     :     0.079491  d :     0.400443
      dxz     :     0.110051
      dyz     :     0.062720
      dx2y2   :     0.076987
      dxy     :     0.071194
      f0      :     0.007375  f :     0.041393
      f+1     :     0.004619
      f-1     :     0.006882
      f+2     :     0.005794
      f-2     :     0.006211
      f+3     :     0.006354
      f-3     :     0.004158
 62 C s       :     2.783758  s :     2.783758
      pz      :     1.009509  p :     3.017282
      px      :     1.011123
      py      :     0.996651
      dz2     :     0.086739  d :     0.388373
      dxz     :     0.059532
      dyz     :     0.097370
      dx2y2   :     0.063817
      dxy     :     0.080915
      f0      :     0.006826  f :     0.038222
      f+1     :     0.005366
      f-1     :     0.007153
      f+2     :     0.004223
      f-2     :     0.005331
      f+3     :     0.004997
      f-3     :     0.004327
 63 C s       :     2.760793  s :     2.760793
      pz      :     1.010574  p :     3.030306
      px      :     1.025212
      py      :     0.994520
      dz2     :     0.106755  d :     0.395263
      dxz     :     0.046524
      dyz     :     0.058400
      dx2y2   :     0.091759
      dxy     :     0.091825
      f0      :     0.004693  f :     0.041983
      f+1     :     0.006027
      f-1     :     0.004051
      f+2     :     0.008832
      f-2     :     0.005059
      f+3     :     0.006097
      f-3     :     0.007224
 64 C s       :     2.756988  s :     2.756988
      pz      :     1.005765  p :     3.008451
      px      :     1.007237
      py      :     0.995448
      dz2     :     0.080021  d :     0.449117
      dxz     :     0.100585
      dyz     :     0.101411
      dx2y2   :     0.093703
      dxy     :     0.073397
      f0      :     0.009960  f :     0.047960
      f+1     :     0.005985
      f-1     :     0.005961
      f+2     :     0.007291
      f-2     :     0.006383
      f+3     :     0.006116
      f-3     :     0.006264
 65 H s       :     0.804738  s :     0.804738
      pz      :     0.027422  p :     0.064285
      px      :     0.014969
      py      :     0.021894
 66 H s       :     0.821491  s :     0.821491
      pz      :     0.012073  p :     0.054639
      px      :     0.031860
      py      :     0.010705
 67 H s       :     0.823115  s :     0.823115
      pz      :     0.015715  p :     0.065772
      px      :     0.018800
      py      :     0.031257
 68 H s       :     0.818563  s :     0.818563
      pz      :     0.021747  p :     0.058017
      px      :     0.023140
      py      :     0.013130
 69 H s       :     0.822939  s :     0.822939
      pz      :     0.023229  p :     0.062830
      px      :     0.019836
      py      :     0.019765
 70 H s       :     0.816725  s :     0.816725
      pz      :     0.011803  p :     0.054637
      px      :     0.029308
      py      :     0.013525
 71 H s       :     0.816936  s :     0.816936
      pz      :     0.032996  p :     0.060290
      px      :     0.013878
      py      :     0.013416
 72 H s       :     0.820142  s :     0.820142
      pz      :     0.015960  p :     0.065934
      px      :     0.031104
      py      :     0.018870
 73 H s       :     0.820720  s :     0.820720
      pz      :     0.018018  p :     0.054180
      px      :     0.023523
      py      :     0.012639
 74 H s       :     0.820145  s :     0.820145
      pz      :     0.017538  p :     0.056036
      px      :     0.012869
      py      :     0.025629
 75 C s       :     2.765197  s :     2.765197
      pz      :     1.015959  p :     3.032690
      px      :     1.016643
      py      :     1.000088
      dz2     :     0.093650  d :     0.406512
      dxz     :     0.084767
      dyz     :     0.098986
      dx2y2   :     0.054427
      dxy     :     0.074682
      f0      :     0.006705  f :     0.042824
      f+1     :     0.006132
      f-1     :     0.010826
      f+2     :     0.006275
      f-2     :     0.004601
      f+3     :     0.003924
      f-3     :     0.004361
 76 C s       :     2.771472  s :     2.771472
      pz      :     1.014738  p :     3.025281
      px      :     1.014111
      py      :     0.996433
      dz2     :     0.090195  d :     0.399476
      dxz     :     0.078119
      dyz     :     0.105368
      dx2y2   :     0.064878
      dxy     :     0.060915
      f0      :     0.006996  f :     0.041493
      f+1     :     0.007100
      f-1     :     0.009085
      f+2     :     0.004043
      f-2     :     0.006052
      f+3     :     0.004428
      f-3     :     0.003790
 77 C s       :     2.775760  s :     2.775760
      pz      :     1.010014  p :     3.023895
      px      :     1.012359
      py      :     1.001522
      dz2     :     0.065974  d :     0.404655
      dxz     :     0.099439
      dyz     :     0.096407
      dx2y2   :     0.080719
      dxy     :     0.062115
      f0      :     0.008833  f :     0.041632
      f+1     :     0.002623
      f-1     :     0.007959
      f+2     :     0.005562
      f-2     :     0.006677
      f+3     :     0.005725
      f-3     :     0.004253
 78 C s       :     2.775889  s :     2.775889
      pz      :     0.999105  p :     3.032671
      px      :     1.030197
      py      :     1.003370
      dz2     :     0.107825  d :     0.380844
      dxz     :     0.052261
      dyz     :     0.092892
      dx2y2   :     0.025263
      dxy     :     0.102603
      f0      :     0.005940  f :     0.038915
      f+1     :     0.008051
      f-1     :     0.006650
      f+2     :     0.007403
      f-2     :     0.004702
      f+3     :     0.000993
      f-3     :     0.005176
 79 C s       :     2.784105  s :     2.784105
      pz      :     0.996444  p :     3.030651
      px      :     1.039467
      py      :     0.994740
      dz2     :     0.058661  d :     0.358579
      dxz     :     0.066965
      dyz     :     0.095799
      dx2y2   :     0.082073
      dxy     :     0.055081
      f0      :     0.005392  f :     0.035607
      f+1     :     0.002939
      f-1     :     0.008007
      f+2     :     0.004081
      f-2     :     0.005304
      f+3     :     0.006034
      f-3     :     0.003852
 80 H s       :     0.820267  s :     0.820267
      pz      :     0.014889  p :     0.061573
      px      :     0.023458
      py      :     0.023226
 81 H s       :     0.816640  s :     0.816640
      pz      :     0.015829  p :     0.058628
      px      :     0.029020
      py      :     0.013779
 82 H s       :     0.819058  s :     0.819058
      pz      :     0.013318  p :     0.058065
      px      :     0.031526
      py      :     0.013221
 83 H s       :     0.817357  s :     0.817357
      pz      :     0.017026  p :     0.060183
      px      :     0.021794
      py      :     0.021363
 84 H s       :     0.823432  s :     0.823432
      pz      :     0.021666  p :     0.060607
      px      :     0.022744
      py      :     0.016197
 85 H s       :     0.823166  s :     0.823166
      pz      :     0.015418  p :     0.054687
      px      :     0.028091
      py      :     0.011178
 86 H s       :     0.822241  s :     0.822241
      pz      :     0.012899  p :     0.059196
      px      :     0.026667
      py      :     0.019630
 87 H s       :     0.825753  s :     0.825753
      pz      :     0.016255  p :     0.069501
      px      :     0.030790
      py      :     0.022456
 88 H s       :     0.826748  s :     0.826748
      pz      :     0.026305  p :     0.066036
      px      :     0.022451
      py      :     0.017280
 89 H s       :     0.824333  s :     0.824333
      pz      :     0.016818  p :     0.064744
      px      :     0.033744
      py      :     0.014182


                      *****************************
                      * 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      6.1286     6.0000    -0.1286     3.9187     3.9187     0.0000
  1 C      6.1520     6.0000    -0.1520     3.9073     3.9073     0.0000
  2 C      6.1416     6.0000    -0.1416     3.8856     3.8856    -0.0000
  3 C      6.1715     6.0000    -0.1715     3.8996     3.8996     0.0000
  4 C      6.1766     6.0000    -0.1766     3.8875     3.8875    -0.0000
  5 H      0.9270     1.0000     0.0730     0.9789     0.9789     0.0000
  6 H      0.9189     1.0000     0.0811     0.9805     0.9805     0.0000
  7 H      0.9185     1.0000     0.0815     0.9758     0.9758    -0.0000
  8 H      0.9271     1.0000     0.0729     0.9789     0.9789     0.0000
  9 H      0.9338     1.0000     0.0662     0.9815     0.9815    -0.0000
 10 H      0.9205     1.0000     0.0795     0.9745     0.9745    -0.0000
 11 H      0.9252     1.0000     0.0748     0.9732     0.9732     0.0000
 12 H      0.9154     1.0000     0.0846     0.9814     0.9814     0.0000
 13 H      0.9320     1.0000     0.0680     0.9753     0.9753    -0.0000
 14 H      0.9112     1.0000     0.0888     0.9756     0.9756    -0.0000
 15 C      6.1052     6.0000    -0.1052     3.8185     3.8185    -0.0000
 16 C      6.2038     6.0000    -0.2038     3.9373     3.9373    -0.0000
 17 C      6.1438     6.0000    -0.1438     3.8812     3.8812    -0.0000
 18 C      6.1100     6.0000    -0.1100     3.8910     3.8910    -0.0000
 19 C      6.2277     6.0000    -0.2277     3.9148     3.9148    -0.0000
 20 H      0.9534     1.0000     0.0466     0.9963     0.9963    -0.0000
 21 H      0.8988     1.0000     0.1012     0.9769     0.9769    -0.0000
 22 H      0.9155     1.0000     0.0845     0.9752     0.9752    -0.0000
 23 H      0.9097     1.0000     0.0903     0.9701     0.9701    -0.0000
 24 H      0.9119     1.0000     0.0881     0.9766     0.9766     0.0000
 25 H      0.9365     1.0000     0.0635     0.9820     0.9820    -0.0000
 26 H      0.9249     1.0000     0.0751     0.9839     0.9839    -0.0000
 27 H      0.9207     1.0000     0.0793     0.9751     0.9751    -0.0000
 28 H      0.9102     1.0000     0.0898     0.9743     0.9743    -0.0000
 29 H      0.9238     1.0000     0.0762     0.9703     0.9703    -0.0000
 30 C      6.1482     6.0000    -0.1482     3.8700     3.8700     0.0000
 31 C      6.2006     6.0000    -0.2006     3.9012     3.9012    -0.0000
 32 C      6.1135     6.0000    -0.1135     3.8894     3.8894    -0.0000
 33 C      6.1739     6.0000    -0.1739     3.8987     3.8987     0.0000
 34 C      6.1603     6.0000    -0.1603     3.8953     3.8953     0.0000
 35 H      0.9190     1.0000     0.0810     0.9746     0.9746     0.0000
 36 H      0.9199     1.0000     0.0801     0.9738     0.9738     0.0000
 37 H      0.9156     1.0000     0.0844     0.9750     0.9750     0.0000
 38 H      0.9191     1.0000     0.0809     0.9777     0.9777    -0.0000
 39 H      0.9356     1.0000     0.0644     0.9869     0.9869     0.0000
 40 H      0.9133     1.0000     0.0867     0.9757     0.9757    -0.0000
 41 H      0.9129     1.0000     0.0871     0.9720     0.9720     0.0000
 42 H      0.9254     1.0000     0.0746     0.9778     0.9778    -0.0000
 43 H      0.9259     1.0000     0.0741     0.9762     0.9762    -0.0000
 44 H      0.9149     1.0000     0.0851     0.9736     0.9736    -0.0000
 45 C      6.1767     6.0000    -0.1767     3.8998     3.8998    -0.0000
 46 C      6.1265     6.0000    -0.1265     3.8554     3.8554    -0.0000
 47 C      6.1938     6.0000    -0.1938     3.9086     3.9086     0.0000
 48 C      6.1428     6.0000    -0.1428     3.8834     3.8834     0.0000
 49 C      6.1482     6.0000    -0.1482     3.8887     3.8887     0.0000
 50 H      0.9104     1.0000     0.0896     0.9770     0.9770     0.0000
 51 H      0.9231     1.0000     0.0769     0.9804     0.9804    -0.0000
 52 H      0.9326     1.0000     0.0674     0.9887     0.9887    -0.0000
 53 H      0.9271     1.0000     0.0729     0.9837     0.9837    -0.0000
 54 H      0.9218     1.0000     0.0782     0.9757     0.9757    -0.0000
 55 H      0.9101     1.0000     0.0899     0.9740     0.9740    -0.0000
 56 H      0.9182     1.0000     0.0818     0.9750     0.9750     0.0000
 57 H      0.9300     1.0000     0.0700     0.9790     0.9790     0.0000
 58 H      0.9149     1.0000     0.0851     0.9787     0.9787    -0.0000
 59 H      0.9252     1.0000     0.0748     0.9775     0.9775    -0.0000
 60 C      6.1510     6.0000    -0.1510     3.8725     3.8725    -0.0000
 61 C      6.1763     6.0000    -0.1763     3.9434     3.9434    -0.0000
 62 C      6.1266     6.0000    -0.1266     3.8618     3.8618     0.0000
 63 C      6.1628     6.0000    -0.1628     3.9413     3.9413    -0.0000
 64 C      6.1666     6.0000    -0.1666     3.8751     3.8751    -0.0000
 65 H      0.9356     1.0000     0.0644     0.9766     0.9766    -0.0000
 66 H      0.9058     1.0000     0.0942     0.9722     0.9722    -0.0000
 67 H      0.9092     1.0000     0.0908     0.9828     0.9828    -0.0000
 68 H      0.9235     1.0000     0.0765     0.9733     0.9733    -0.0000
 69 H      0.9153     1.0000     0.0847     0.9770     0.9770     0.0000
 70 H      0.9539     1.0000     0.0461     0.9852     0.9852     0.0000
 71 H      0.9225     1.0000     0.0775     0.9838     0.9838    -0.0000
 72 H      0.9081     1.0000     0.0919     0.9744     0.9744    -0.0000
 73 H      0.9224     1.0000     0.0776     0.9717     0.9717    -0.0000
 74 H      0.9250     1.0000     0.0750     0.9733     0.9733    -0.0000
 75 C      6.1375     6.0000    -0.1375     3.8963     3.8963    -0.0000
 76 C      6.1507     6.0000    -0.1507     3.9116     3.9116    -0.0000
 77 C      6.1677     6.0000    -0.1677     3.8789     3.8789    -0.0000
 78 C      6.1521     6.0000    -0.1521     3.8736     3.8736     0.0000
 79 C      6.1790     6.0000    -0.1790     3.8964     3.8964     0.0000
 80 H      0.9159     1.0000     0.0841     0.9761     0.9761    -0.0000
 81 H      0.9256     1.0000     0.0744     0.9780     0.9780    -0.0000
 82 H      0.9174     1.0000     0.0826     0.9762     0.9762    -0.0000
 83 H      0.9227     1.0000     0.0773     0.9795     0.9795     0.0000
 84 H      0.9192     1.0000     0.0808     0.9782     0.9782     0.0000
 85 H      0.9289     1.0000     0.0711     0.9749     0.9749     0.0000
 86 H      0.9256     1.0000     0.0744     0.9775     0.9775     0.0000
 87 H      0.9209     1.0000     0.0791     0.9816     0.9816    -0.0000
 88 H      0.9127     1.0000     0.0873     0.9778     0.9778    -0.0000
 89 H      0.9241     1.0000     0.0759     0.9793     0.9793    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9772 B(  0-C ,  4-C ) :   0.9789 B(  0-C ,  5-H ) :   0.9919 
B(  0-C ,  6-H ) :   0.9927 B(  1-C ,  2-C ) :   0.9671 B(  1-C ,  7-H ) :   0.9963 
B(  1-C ,  8-H ) :   0.9985 B(  2-C ,  3-C ) :   0.9730 B(  2-C ,  9-H ) :   0.9975 
B(  2-C , 10-H ) :   0.9878 B(  3-C ,  4-C ) :   0.9663 B(  3-C , 11-H ) :   0.9963 
B(  3-C , 12-H ) :   0.9898 B(  4-C , 13-H ) :   0.9910 B(  4-C , 14-H ) :   0.9915 
B( 15-C , 16-C ) :   0.9600 B( 15-C , 19-C ) :   0.9528 B( 15-C , 20-H ) :   1.0034 
B( 15-C , 21-H ) :   0.9770 B( 16-C , 17-C ) :   0.9778 B( 16-C , 22-H ) :   0.9873 
B( 16-C , 23-H ) :   0.9997 B( 17-C , 18-C ) :   0.9729 B( 17-C , 24-H ) :   0.9840 
B( 17-C , 25-H ) :   1.0012 B( 18-C , 19-C ) :   0.9735 B( 18-C , 26-H ) :   0.9865 
B( 18-C , 27-H ) :   0.9963 B( 19-C , 28-H ) :   0.9896 B( 19-C , 29-H ) :   0.9981 
B( 30-C , 31-C ) :   0.9556 B( 30-C , 34-C ) :   0.9685 B( 30-C , 35-H ) :   0.9926 
B( 30-C , 36-H ) :   0.9992 B( 31-C , 32-C ) :   0.9718 B( 31-C , 37-H ) :   0.9989 
B( 31-C , 38-H ) :   0.9909 B( 32-C , 33-C ) :   0.9691 B( 32-C , 39-H ) :   1.0028 
B( 32-C , 40-H ) :   0.9853 B( 33-C , 34-C ) :   0.9722 B( 33-C , 41-H ) :   0.9914 
B( 33-C , 42-H ) :   0.9920 B( 34-C , 43-H ) :   1.0004 B( 34-C , 44-H ) :   0.9881 
B( 45-C , 46-C ) :   0.9614 B( 45-C , 49-C ) :   0.9717 B( 45-C , 50-H ) :   0.9880 
B( 45-C , 51-H ) :   0.9911 B( 46-C , 47-C ) :   0.9620 B( 46-C , 52-H ) :   0.9920 
B( 46-C , 53-H ) :   0.9991 B( 47-C , 48-C ) :   0.9734 B( 47-C , 54-H ) :   0.9942 
B( 47-C , 55-H ) :   0.9933 B( 48-C , 49-C ) :   0.9670 B( 48-C , 56-H ) :   0.9896 
B( 48-C , 57-H ) :   0.9958 B( 49-C , 58-H ) :   0.9872 B( 49-C , 59-H ) :   0.9990 
B( 60-C , 61-C ) :   0.9917 B( 60-C , 64-C ) :   0.9437 B( 60-C , 65-H ) :   1.0069 
B( 60-C , 66-H ) :   0.9816 B( 61-C , 62-C ) :   0.9696 B( 61-C , 67-H ) :   0.9839 
B( 61-C , 68-H ) :   0.9973 B( 62-C , 63-C ) :   0.9751 B( 62-C , 69-H ) :   0.9868 
B( 62-C , 70-H ) :   0.9924 B( 63-C , 64-C ) :   0.9816 B( 63-C , 71-H ) :   0.9920 
B( 63-C , 72-H ) :   0.9904 B( 64-C , 73-H ) :   0.9938 B( 64-C , 74-H ) :   1.0049 
B( 75-C , 76-C ) :   0.9786 B( 75-C , 79-C ) :   0.9674 B( 75-C , 80-H ) :   0.9898 
B( 75-C , 81-H ) :   0.9955 B( 76-C , 77-C ) :   0.9733 B( 76-C , 82-H ) :   0.9893 
B( 76-C , 83-H ) :   0.9921 B( 77-C , 78-C ) :   0.9589 B( 77-C , 84-H ) :   0.9922 
B( 77-C , 85-H ) :   0.9931 B( 78-C , 79-C ) :   0.9690 B( 78-C , 86-H ) :   0.9922 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9890 B( 79-C , 89-H ) :   0.9923 


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

Total SCF time: 0 days 0 hours 3 min 23 sec 

Total time                  ....     203.043 sec
Sum of individual times     ....     199.285 sec  ( 98.1%)

Fock matrix formation       ....     185.658 sec  ( 91.4%)
  Split-RI-J                ....      17.037 sec  (  9.2% of F)
  Chain of spheres X        ....     167.691 sec  ( 90.3% of F)
Diagonalization             ....       2.136 sec  (  1.1%)
Density matrix formation    ....       0.346 sec  (  0.2%)
Population analysis         ....       0.518 sec  (  0.3%)
Initial guess               ....       1.765 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.706 sec  (  0.8%)
SOSCF solution              ....       1.996 sec  (  1.0%)

Maximum memory used throughout the entire SCF-calculation: 267.4 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 (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.840 sec)

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

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

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.532 sec)
  Aux angular momentum 1               ... done (    2.420 sec)
  Aux angular momentum 2               ... done (    2.515 sec)
  Aux angular momentum 3               ... done (    1.667 sec)
  Aux angular momentum 4               ... done (    0.694 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.164 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4227 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.752 sec

IA-Transformation
Memory available                       ... 4227 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     6.159 sec

  Phase 2 completed in     7.536 sec
RI-Integral transformation completed in    16.709 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

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

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1246.008 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.044852117 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                  ...    24288
Total number of batches                      ...      427
Average number of points per batch           ...       56
Average number of grid points per atom       ...      270

Memory available               ... 4121.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6175e-01 (   7.7 sec)
     CP-SCF ITERATION   1:   3.4459e-02 (   7.7 sec)
     CP-SCF ITERATION   2:   7.5923e-03 (   7.8 sec)
     CP-SCF ITERATION   3:   1.4830e-03 (   7.8 sec)
     CP-SCF ITERATION   4:   4.5654e-04 (   7.8 sec)
     CP-SCF ITERATION   5:   9.0475e-05 (   7.7 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                  ...   409525
Total number of batches                      ...     6448
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4550
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 :   -0.135982
   1 C :   -0.159664
   2 C :   -0.149657
   3 C :   -0.179071
   4 C :   -0.184615
   5 H :    0.076880
   6 H :    0.084942
   7 H :    0.085324
   8 H :    0.076767
   9 H :    0.070162
  10 H :    0.083377
  11 H :    0.078737
  12 H :    0.088338
  13 H :    0.072021
  14 H :    0.092682
  15 C :   -0.112839
  16 C :   -0.211582
  17 C :   -0.152333
  18 C :   -0.117559
  19 C :   -0.235940
  20 H :    0.051043
  21 H :    0.104984
  22 H :    0.088322
  23 H :    0.094272
  24 H :    0.092187
  25 H :    0.067537
  26 H :    0.079054
  27 H :    0.083337
  28 H :    0.093582
  29 H :    0.080186
  30 C :   -0.156466
  31 C :   -0.208001
  32 C :   -0.120147
  33 C :   -0.181866
  34 C :   -0.167512
  35 H :    0.084745
  36 H :    0.083860
  37 H :    0.088274
  38 H :    0.084553
  39 H :    0.068012
  40 H :    0.090418
  41 H :    0.090865
  42 H :    0.078362
  43 H :    0.077902
  44 H :    0.088777
  45 C :   -0.184133
  46 C :   -0.133809
  47 C :   -0.201632
  48 C :   -0.150720
  49 C :   -0.155698
  50 H :    0.093405
  51 H :    0.080656
  52 H :    0.071149
  53 H :    0.076755
  54 H :    0.081931
  55 H :    0.093794
  56 H :    0.085589
  57 H :    0.073849
  58 H :    0.088921
  59 H :    0.078654
  60 C :   -0.158405
  61 C :   -0.184022
  62 C :   -0.134955
  63 C :   -0.169290
  64 C :   -0.175205
  65 H :    0.068152
  66 H :    0.097903
  67 H :    0.094538
  68 H :    0.080412
  69 H :    0.088640
  70 H :    0.050042
  71 H :    0.081276
  72 H :    0.095651
  73 H :    0.081433
  74 H :    0.078955
  75 C :   -0.145424
  76 C :   -0.158323
  77 C :   -0.175501
  78 C :   -0.159435
  79 C :   -0.186237
  80 H :    0.087947
  81 H :    0.078222
  82 H :    0.086380
  83 H :    0.081156
  84 H :    0.084609
  85 H :    0.074899
  86 H :    0.078168
  87 H :    0.082956
  88 H :    0.090894
  89 H :    0.079588
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257439
   1 C :   -0.245237
   2 C :   -0.248302
   3 C :   -0.244856
   4 C :   -0.253375
   5 H :    0.133872
   6 H :    0.118032
   7 H :    0.128620
   8 H :    0.124713
   9 H :    0.119006
  10 H :    0.119900
  11 H :    0.128464
  12 H :    0.123632
  13 H :    0.127868
  14 H :    0.124079
  15 C :   -0.257350
  16 C :   -0.242532
  17 C :   -0.258241
  18 C :   -0.259857
  19 C :   -0.249707
  20 H :    0.136835
  21 H :    0.125233
  22 H :    0.122338
  23 H :    0.118598
  24 H :    0.127125
  25 H :    0.133994
  26 H :    0.133443
  27 H :    0.121425
  28 H :    0.124930
  29 H :    0.125244
  30 C :   -0.247719
  31 C :   -0.249047
  32 C :   -0.234660
  33 C :   -0.243711
  34 C :   -0.252102
  35 H :    0.122184
  36 H :    0.123951
  37 H :    0.126003
  38 H :    0.117370
  39 H :    0.120151
  40 H :    0.118501
  41 H :    0.128175
  42 H :    0.123631
  43 H :    0.119309
  44 H :    0.124346
  45 C :   -0.227575
  46 C :   -0.237765
  47 C :   -0.242338
  48 C :   -0.249618
  49 C :   -0.244600
  50 H :    0.122853
  51 H :    0.114984
  52 H :    0.119169
  53 H :    0.116004
  54 H :    0.128643
  55 H :    0.117792
  56 H :    0.113191
  57 H :    0.123616
  58 H :    0.119850
  59 H :    0.126225
  60 C :   -0.264998
  61 C :   -0.237645
  62 C :   -0.231659
  63 C :   -0.231448
  64 C :   -0.265583
  65 H :    0.132273
  66 H :    0.125615
  67 H :    0.112941
  68 H :    0.125045
  69 H :    0.116061
  70 H :    0.130336
  71 H :    0.124452
  72 H :    0.115660
  73 H :    0.126690
  74 H :    0.125372
  75 C :   -0.250174
  76 C :   -0.241040
  77 C :   -0.249409
  78 C :   -0.231765
  79 C :   -0.212914
  80 H :    0.119888
  81 H :    0.126343
  82 H :    0.124572
  83 H :    0.124123
  84 H :    0.117719
  85 H :    0.123797
  86 H :    0.120254
  87 H :    0.106539
  88 H :    0.109019
  89 H :    0.112671

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.730801  s :     2.730801
      pz      :     1.007407  p :     3.001261
      px      :     0.998726
      py      :     0.995129
      dz2     :     0.099906  d :     0.468906
      dxz     :     0.089883
      dyz     :     0.115478
      dx2y2   :     0.070444
      dxy     :     0.093194
      f0      :     0.010660  f :     0.056471
      f+1     :     0.007788
      f-1     :     0.011518
      f+2     :     0.007079
      f-2     :     0.005865
      f+3     :     0.006481
      f-3     :     0.007080
  1 C s       :     2.743441  s :     2.743441
      pz      :     1.004538  p :     2.987824
      px      :     0.998744
      py      :     0.984543
      dz2     :     0.101675  d :     0.459477
      dxz     :     0.096217
      dyz     :     0.118348
      dx2y2   :     0.046542
      dxy     :     0.096695
      f0      :     0.008343  f :     0.054495
      f+1     :     0.007414
      f-1     :     0.012106
      f+2     :     0.009142
      f-2     :     0.007719
      f+3     :     0.003299
      f-3     :     0.006470
  2 C s       :     2.750971  s :     2.750971
      pz      :     0.989122  p :     2.993761
      px      :     1.010896
      py      :     0.993743
      dz2     :     0.067962  d :     0.452006
      dxz     :     0.113967
      dyz     :     0.107269
      dx2y2   :     0.093480
      dxy     :     0.069328
      f0      :     0.007695  f :     0.051563
      f+1     :     0.003031
      f-1     :     0.012850
      f+2     :     0.007607
      f-2     :     0.006910
      f+3     :     0.008402
      f-3     :     0.005069
  3 C s       :     2.772821  s :     2.772821
      pz      :     1.004338  p :     2.984307
      px      :     0.991531
      py      :     0.988437
      dz2     :     0.105022  d :     0.438345
      dxz     :     0.074307
      dyz     :     0.093583
      dx2y2   :     0.103947
      dxy     :     0.061485
      f0      :     0.008488  f :     0.049383
      f+1     :     0.006206
      f-1     :     0.008371
      f+2     :     0.008078
      f-2     :     0.008851
      f+3     :     0.006177
      f-3     :     0.003212
  4 C s       :     2.756362  s :     2.756362
      pz      :     0.978137  p :     2.988458
      px      :     1.011376
      py      :     0.998945
      dz2     :     0.112459  d :     0.457812
      dxz     :     0.054642
      dyz     :     0.104326
      dx2y2   :     0.087029
      dxy     :     0.099355
      f0      :     0.007580  f :     0.050743
      f+1     :     0.007248
      f-1     :     0.007676
      f+2     :     0.008949
      f-2     :     0.005088
      f+3     :     0.007242
      f-3     :     0.006962
  5 H s       :     0.803236  s :     0.803236
      pz      :     0.014636  p :     0.062893
      px      :     0.030854
      py      :     0.017403
  6 H s       :     0.808314  s :     0.808314
      pz      :     0.026077  p :     0.073654
      px      :     0.027511
      py      :     0.020066
  7 H s       :     0.809431  s :     0.809431
      pz      :     0.013634  p :     0.061949
      px      :     0.028269
      py      :     0.020045
  8 H s       :     0.804603  s :     0.804603
      pz      :     0.020998  p :     0.070684
      px      :     0.029485
      py      :     0.020201
  9 H s       :     0.811034  s :     0.811034
      pz      :     0.020723  p :     0.069961
      px      :     0.032720
      py      :     0.016518
 10 H s       :     0.814158  s :     0.814158
      pz      :     0.024748  p :     0.065941
      px      :     0.025786
      py      :     0.015408
 11 H s       :     0.815412  s :     0.815412
      pz      :     0.012314  p :     0.056124
      px      :     0.032402
      py      :     0.011408
 12 H s       :     0.815436  s :     0.815436
      pz      :     0.013512  p :     0.060932
      px      :     0.016644
      py      :     0.030776
 13 H s       :     0.812550  s :     0.812550
      pz      :     0.028918  p :     0.059582
      px      :     0.017037
      py      :     0.013626
 14 H s       :     0.808659  s :     0.808659
      pz      :     0.015630  p :     0.067262
      px      :     0.033056
      py      :     0.018576
 15 C s       :     2.768074  s :     2.768074
      pz      :     0.999620  p :     2.999896
      px      :     1.003856
      py      :     0.996420
      dz2     :     0.085710  d :     0.439912
      dxz     :     0.070084
      dyz     :     0.116675
      dx2y2   :     0.088326
      dxy     :     0.079117
      f0      :     0.006394  f :     0.049469
      f+1     :     0.005940
      f-1     :     0.008990
      f+2     :     0.006205
      f-2     :     0.009698
      f+3     :     0.006630
      f-3     :     0.005611
 16 C s       :     2.765699  s :     2.765699
      pz      :     0.997638  p :     2.997073
      px      :     1.011935
      py      :     0.987500
      dz2     :     0.096975  d :     0.431385
      dxz     :     0.074900
      dyz     :     0.090200
      dx2y2   :     0.067384
      dxy     :     0.101926
      f0      :     0.006940  f :     0.048376
      f+1     :     0.006551
      f-1     :     0.008542
      f+2     :     0.006797
      f-2     :     0.006076
      f+3     :     0.004884
      f-3     :     0.008587
 17 C s       :     2.764791  s :     2.764791
      pz      :     1.006943  p :     2.988693
      px      :     0.989331
      py      :     0.992419
      dz2     :     0.092440  d :     0.453546
      dxz     :     0.078952
      dyz     :     0.115364
      dx2y2   :     0.102405
      dxy     :     0.064385
      f0      :     0.008492  f :     0.051211
      f+1     :     0.006922
      f-1     :     0.008074
      f+2     :     0.006259
      f-2     :     0.008236
      f+3     :     0.007772
      f-3     :     0.005455
 18 C s       :     2.751709  s :     2.751709
      pz      :     1.013693  p :     3.001010
      px      :     0.993493
      py      :     0.993824
      dz2     :     0.102012  d :     0.453993
      dxz     :     0.112485
      dyz     :     0.082986
      dx2y2   :     0.086984
      dxy     :     0.069525
      f0      :     0.010123  f :     0.053146
      f+1     :     0.006016
      f-1     :     0.008621
      f+2     :     0.009327
      f-2     :     0.007687
      f+3     :     0.007441
      f-3     :     0.003931
 19 C s       :     2.775494  s :     2.775494
      pz      :     0.993635  p :     2.988514
      px      :     0.995750
      py      :     0.999130
      dz2     :     0.104112  d :     0.436963
      dxz     :     0.064096
      dyz     :     0.077731
      dx2y2   :     0.091748
      dxy     :     0.099276
      f0      :     0.004382  f :     0.048735
      f+1     :     0.007993
      f-1     :     0.007098
      f+2     :     0.009295
      f-2     :     0.005813
      f+3     :     0.005931
      f-3     :     0.008223
 20 H s       :     0.803746  s :     0.803746
      pz      :     0.022827  p :     0.059418
      px      :     0.016555
      py      :     0.020037
 21 H s       :     0.811405  s :     0.811405
      pz      :     0.013178  p :     0.063362
      px      :     0.034742
      py      :     0.015441
 22 H s       :     0.814583  s :     0.814583
      pz      :     0.029989  p :     0.063078
      px      :     0.016982
      py      :     0.016107
 23 H s       :     0.813899  s :     0.813899
      pz      :     0.015900  p :     0.067503
      px      :     0.029196
      py      :     0.022407
 24 H s       :     0.812430  s :     0.812430
      pz      :     0.026375  p :     0.060445
      px      :     0.017548
      py      :     0.016522
 25 H s       :     0.806261  s :     0.806261
      pz      :     0.012350  p :     0.059745
      px      :     0.033320
      py      :     0.014075
 26 H s       :     0.803092  s :     0.803092
      pz      :     0.014132  p :     0.063465
      px      :     0.019666
      py      :     0.029667
 27 H s       :     0.810504  s :     0.810504
      pz      :     0.020739  p :     0.068072
      px      :     0.032011
      py      :     0.015322
 28 H s       :     0.816857  s :     0.816857
      pz      :     0.012297  p :     0.058212
      px      :     0.029870
      py      :     0.016046
 29 H s       :     0.812549  s :     0.812549
      pz      :     0.031197  p :     0.062207
      px      :     0.018008
      py      :     0.013002
 30 C s       :     2.768099  s :     2.768099
      pz      :     0.992225  p :     2.996761
      px      :     1.014956
      py      :     0.989580
      dz2     :     0.084141  d :     0.435413
      dxz     :     0.080261
      dyz     :     0.113231
      dx2y2   :     0.071262
      dxy     :     0.086518
      f0      :     0.008834  f :     0.047446
      f+1     :     0.005207
      f-1     :     0.007891
      f+2     :     0.005984
      f-2     :     0.008048
      f+3     :     0.005883
      f-3     :     0.005597
 31 C s       :     2.761326  s :     2.761326
      pz      :     0.990112  p :     3.008536
      px      :     1.017506
      py      :     1.000919
      dz2     :     0.078595  d :     0.430913
      dxz     :     0.095022
      dyz     :     0.100253
      dx2y2   :     0.072760
      dxy     :     0.084282
      f0      :     0.009741  f :     0.048272
      f+1     :     0.004744
      f-1     :     0.007582
      f+2     :     0.007619
      f-2     :     0.006650
      f+3     :     0.006060
      f-3     :     0.005877
 32 C s       :     2.759048  s :     2.759048
      pz      :     0.991953  p :     3.004701
      px      :     1.020711
      py      :     0.992037
      dz2     :     0.106692  d :     0.423162
      dxz     :     0.068981
      dyz     :     0.109616
      dx2y2   :     0.053977
      dxy     :     0.083896
      f0      :     0.008804  f :     0.047749
      f+1     :     0.007041
      f-1     :     0.008744
      f+2     :     0.007405
      f-2     :     0.006625
      f+3     :     0.004280
      f-3     :     0.004850
 33 C s       :     2.778710  s :     2.778710
      pz      :     0.991470  p :     2.991683
      px      :     1.001480
      py      :     0.998733
      dz2     :     0.064839  d :     0.426185
      dxz     :     0.102097
      dyz     :     0.099215
      dx2y2   :     0.094572
      dxy     :     0.065463
      f0      :     0.005949  f :     0.047133
      f+1     :     0.003435
      f-1     :     0.010992
      f+2     :     0.006910
      f-2     :     0.007167
      f+3     :     0.008550
      f-3     :     0.004129
 34 C s       :     2.768206  s :     2.768206
      pz      :     0.996267  p :     3.001408
      px      :     1.014298
      py      :     0.990843
      dz2     :     0.107836  d :     0.434305
      dxz     :     0.069182
      dyz     :     0.097408
      dx2y2   :     0.044468
      dxy     :     0.115411
      f0      :     0.007978  f :     0.048183
      f+1     :     0.006846
      f-1     :     0.010768
      f+2     :     0.006277
      f-2     :     0.005646
      f+3     :     0.003787
      f-3     :     0.006881
 35 H s       :     0.815219  s :     0.815219
      pz      :     0.015470  p :     0.062596
      px      :     0.031409
      py      :     0.015718
 36 H s       :     0.811636  s :     0.811636
      pz      :     0.021474  p :     0.064413
      px      :     0.023399
      py      :     0.019541
 37 H s       :     0.809586  s :     0.809586
      pz      :     0.023220  p :     0.064411
      px      :     0.025693
      py      :     0.015498
 38 H s       :     0.815653  s :     0.815653
      pz      :     0.017930  p :     0.066977
      px      :     0.031249
      py      :     0.017798
 39 H s       :     0.806330  s :     0.806330
      pz      :     0.017455  p :     0.073519
      px      :     0.036299
      py      :     0.019766
 40 H s       :     0.814187  s :     0.814187
      pz      :     0.017820  p :     0.067312
      px      :     0.022967
      py      :     0.026525
 41 H s       :     0.815140  s :     0.815140
      pz      :     0.015639  p :     0.056685
      px      :     0.029815
      py      :     0.011232
 42 H s       :     0.812898  s :     0.812898
      pz      :     0.025030  p :     0.063471
      px      :     0.024431
      py      :     0.014011
 43 H s       :     0.813440  s :     0.813440
      pz      :     0.015130  p :     0.067251
      px      :     0.030513
      py      :     0.021607
 44 H s       :     0.814425  s :     0.814425
      pz      :     0.015190  p :     0.061229
      px      :     0.024613
      py      :     0.021426
 45 C s       :     2.789543  s :     2.789543
      pz      :     1.007192  p :     3.003480
      px      :     1.005045
      py      :     0.991243
      dz2     :     0.081489  d :     0.392117
      dxz     :     0.062578
      dyz     :     0.071102
      dx2y2   :     0.088582
      dxy     :     0.088366
      f0      :     0.005274  f :     0.042435
      f+1     :     0.004791
      f-1     :     0.004060
      f+2     :     0.007782
      f-2     :     0.005753
      f+3     :     0.006657
      f-3     :     0.008118
 46 C s       :     2.772311  s :     2.772311
      pz      :     1.019828  p :     3.008842
      px      :     1.003746
      py      :     0.985268
      dz2     :     0.086826  d :     0.411596
      dxz     :     0.050284
      dyz     :     0.085243
      dx2y2   :     0.108539
      dxy     :     0.080703
      f0      :     0.005039  f :     0.045017
      f+1     :     0.005036
      f-1     :     0.007120
      f+2     :     0.007413
      f-2     :     0.005563
      f+3     :     0.008670
      f-3     :     0.006178
 47 C s       :     2.775955  s :     2.775955
      pz      :     0.999070  p :     2.999870
      px      :     1.007075
      py      :     0.993725
      dz2     :     0.063743  d :     0.419843
      dxz     :     0.083243
      dyz     :     0.106920
      dx2y2   :     0.067206
      dxy     :     0.098731
      f0      :     0.005137  f :     0.046671
      f+1     :     0.007557
      f-1     :     0.006935
      f+2     :     0.005253
      f-2     :     0.007093
      f+3     :     0.007883
      f-3     :     0.006813
 48 C s       :     2.763743  s :     2.763743
      pz      :     1.007813  p :     3.001845
      px      :     0.998678
      py      :     0.995353
      dz2     :     0.117082  d :     0.435818
      dxz     :     0.037742
      dyz     :     0.088008
      dx2y2   :     0.110209
      dxy     :     0.082776
      f0      :     0.005071  f :     0.048213
      f+1     :     0.004428
      f-1     :     0.007735
      f+2     :     0.007218
      f-2     :     0.009174
      f+3     :     0.007435
      f-3     :     0.007152
 49 C s       :     2.774094  s :     2.774094
      pz      :     1.006006  p :     3.002101
      px      :     0.993981
      py      :     1.002113
      dz2     :     0.051725  d :     0.422393
      dxz     :     0.104949
      dyz     :     0.098422
      dx2y2   :     0.101160
      dxy     :     0.066137
      f0      :     0.005355  f :     0.046013
      f+1     :     0.006601
      f-1     :     0.006674
      f+2     :     0.007404
      f-2     :     0.005577
      f+3     :     0.006598
      f-3     :     0.007804
 50 H s       :     0.815480  s :     0.815480
      pz      :     0.034609  p :     0.061667
      px      :     0.012459
      py      :     0.014599
 51 H s       :     0.817552  s :     0.817552
      pz      :     0.019174  p :     0.067464
      px      :     0.028944
      py      :     0.019346
 52 H s       :     0.815780  s :     0.815780
      pz      :     0.015875  p :     0.065051
      px      :     0.034442
      py      :     0.014734
 53 H s       :     0.810944  s :     0.810944
      pz      :     0.035601  p :     0.073052
      px      :     0.017517
      py      :     0.019934
 54 H s       :     0.812346  s :     0.812346
      pz      :     0.026974  p :     0.059011
      px      :     0.015573
      py      :     0.016464
 55 H s       :     0.815559  s :     0.815559
      pz      :     0.020556  p :     0.066649
      px      :     0.021096
      py      :     0.024998
 56 H s       :     0.816954  s :     0.816954
      pz      :     0.037446  p :     0.069856
      px      :     0.016925
      py      :     0.015485
 57 H s       :     0.811016  s :     0.811016
      pz      :     0.014554  p :     0.065367
      px      :     0.035024
      py      :     0.015790
 58 H s       :     0.814638  s :     0.814638
      pz      :     0.023461  p :     0.065512
      px      :     0.013661
      py      :     0.028390
 59 H s       :     0.808839  s :     0.808839
      pz      :     0.023468  p :     0.064936
      px      :     0.026863
      py      :     0.014605
 60 C s       :     2.755325  s :     2.755325
      pz      :     1.011260  p :     3.000897
      px      :     0.990812
      py      :     0.998825
      dz2     :     0.090598  d :     0.456215
      dxz     :     0.049598
      dyz     :     0.113776
      dx2y2   :     0.116192
      dxy     :     0.086052
      f0      :     0.004554  f :     0.052561
      f+1     :     0.006077
      f-1     :     0.009822
      f+2     :     0.005706
      f-2     :     0.011311
      f+3     :     0.006948
      f-3     :     0.008143
 61 C s       :     2.763590  s :     2.763590
      pz      :     0.989226  p :     3.001044
      px      :     1.006582
      py      :     1.005235
      dz2     :     0.084953  d :     0.425786
      dxz     :     0.114532
      dyz     :     0.067684
      dx2y2   :     0.081778
      dxy     :     0.076839
      f0      :     0.008225  f :     0.047225
      f+1     :     0.005668
      f-1     :     0.007632
      f+2     :     0.006511
      f-2     :     0.006949
      f+3     :     0.007271
      f-3     :     0.004969
 62 C s       :     2.782030  s :     2.782030
      pz      :     1.000555  p :     2.991502
      px      :     1.003504
      py      :     0.987442
      dz2     :     0.091994  d :     0.414147
      dxz     :     0.065123
      dyz     :     0.101728
      dx2y2   :     0.069577
      dxy     :     0.085725
      f0      :     0.007672  f :     0.043980
      f+1     :     0.006269
      f-1     :     0.007982
      f+2     :     0.004995
      f-2     :     0.006064
      f+3     :     0.005711
      f-3     :     0.005286
 63 C s       :     2.759044  s :     2.759044
      pz      :     1.002482  p :     3.003890
      px      :     1.016475
      py      :     0.984933
      dz2     :     0.111441  d :     0.420694
      dxz     :     0.052449
      dyz     :     0.063531
      dx2y2   :     0.096898
      dxy     :     0.096376
      f0      :     0.005643  f :     0.047820
      f+1     :     0.006838
      f-1     :     0.004826
      f+2     :     0.009592
      f-2     :     0.005800
      f+3     :     0.006882
      f-3     :     0.008238
 64 C s       :     2.755155  s :     2.755155
      pz      :     0.997137  p :     2.983040
      px      :     0.998731
      py      :     0.987172
      dz2     :     0.084373  d :     0.473450
      dxz     :     0.105571
      dyz     :     0.106626
      dx2y2   :     0.098496
      dxy     :     0.078383
      f0      :     0.010644  f :     0.053938
      f+1     :     0.006756
      f-1     :     0.006792
      f+2     :     0.008443
      f-2     :     0.007406
      f+3     :     0.006852
      f-3     :     0.007045
 65 H s       :     0.797556  s :     0.797556
      pz      :     0.029949  p :     0.070170
      px      :     0.016421
      py      :     0.023800
 66 H s       :     0.814303  s :     0.814303
      pz      :     0.013385  p :     0.060082
      px      :     0.034606
      py      :     0.012090
 67 H s       :     0.815812  s :     0.815812
      pz      :     0.017145  p :     0.071247
      px      :     0.020323
      py      :     0.033779
 68 H s       :     0.811248  s :     0.811248
      pz      :     0.023868  p :     0.063707
      px      :     0.025325
      py      :     0.014514
 69 H s       :     0.815488  s :     0.815488
      pz      :     0.025303  p :     0.068452
      px      :     0.021542
      py      :     0.021607
 70 H s       :     0.809283  s :     0.809283
      pz      :     0.013220  p :     0.060381
      px      :     0.031968
      py      :     0.015194
 71 H s       :     0.809682  s :     0.809682
      pz      :     0.035805  p :     0.065866
      px      :     0.015262
      py      :     0.014799
 72 H s       :     0.812884  s :     0.812884
      pz      :     0.017327  p :     0.071456
      px      :     0.033588
      py      :     0.020540
 73 H s       :     0.813439  s :     0.813439
      pz      :     0.019878  p :     0.059872
      px      :     0.025850
      py      :     0.014144
 74 H s       :     0.812830  s :     0.812830
      pz      :     0.019310  p :     0.061798
      px      :     0.014299
      py      :     0.028189
 75 C s       :     2.763415  s :     2.763415
      pz      :     1.006063  p :     3.006452
      px      :     1.009290
      py      :     0.991098
      dz2     :     0.099008  d :     0.431639
      dxz     :     0.089405
      dyz     :     0.103271
      dx2y2   :     0.060142
      dxy     :     0.079813
      f0      :     0.007899  f :     0.048668
      f+1     :     0.006906
      f-1     :     0.011567
      f+2     :     0.007023
      f-2     :     0.005352
      f+3     :     0.004761
      f-3     :     0.005159
 76 C s       :     2.769702  s :     2.769702
      pz      :     1.005093  p :     2.999395
      px      :     1.006839
      py      :     0.987462
      dz2     :     0.095617  d :     0.424636
      dxz     :     0.082837
      dyz     :     0.109431
      dx2y2   :     0.070463
      dxy     :     0.066289
      f0      :     0.008162  f :     0.047307
      f+1     :     0.007862
      f-1     :     0.009856
      f+2     :     0.004801
      f-2     :     0.006757
      f+3     :     0.005268
      f-3     :     0.004601
 77 C s       :     2.773985  s :     2.773985
      pz      :     1.001121  p :     2.998200
      px      :     1.005320
      py      :     0.991759
      dz2     :     0.071139  d :     0.429786
      dxz     :     0.104058
      dyz     :     0.101566
      dx2y2   :     0.085865
      dxy     :     0.067158
      f0      :     0.009549  f :     0.047438
      f+1     :     0.003374
      f-1     :     0.008924
      f+2     :     0.006591
      f-2     :     0.007476
      f+3     :     0.006499
      f-3     :     0.005025
 78 C s       :     2.774110  s :     2.774110
      pz      :     0.989071  p :     3.006629
      px      :     1.022921
      py      :     0.994637
      dz2     :     0.112149  d :     0.406407
      dxz     :     0.057202
      dyz     :     0.098449
      dx2y2   :     0.031214
      dxy     :     0.107394
      f0      :     0.006688  f :     0.044619
      f+1     :     0.008719
      f-1     :     0.007850
      f+2     :     0.008152
      f-2     :     0.005464
      f+3     :     0.001710
      f-3     :     0.006036
 79 C s       :     2.782352  s :     2.782352
      pz      :     0.987837  p :     3.004855
      px      :     1.031936
      py      :     0.985083
      dz2     :     0.064011  d :     0.384499
      dxz     :     0.072229
      dyz     :     0.100880
      dx2y2   :     0.087202
      dxy     :     0.060177
      f0      :     0.006105  f :     0.041209
      f+1     :     0.003655
      f-1     :     0.008865
      f+2     :     0.005086
      f-2     :     0.006082
      f+3     :     0.006818
      f-3     :     0.004598
 80 H s       :     0.813007  s :     0.813007
      pz      :     0.016409  p :     0.067105
      px      :     0.025389
      py      :     0.025306
 81 H s       :     0.809386  s :     0.809386
      pz      :     0.017494  p :     0.064271
      px      :     0.031541
      py      :     0.015236
 82 H s       :     0.811803  s :     0.811803
      pz      :     0.014810  p :     0.063625
      px      :     0.034178
      py      :     0.014637
 83 H s       :     0.810092  s :     0.810092
      pz      :     0.018733  p :     0.065786
      px      :     0.023683
      py      :     0.023370
 84 H s       :     0.816090  s :     0.816090
      pz      :     0.023717  p :     0.066192
      px      :     0.024688
      py      :     0.017786
 85 H s       :     0.815841  s :     0.815841
      pz      :     0.017156  p :     0.060362
      px      :     0.030646
      py      :     0.012560
 86 H s       :     0.814912  s :     0.814912
      pz      :     0.014271  p :     0.064834
      px      :     0.028988
      py      :     0.021575
 87 H s       :     0.818388  s :     0.818388
      pz      :     0.017611  p :     0.075073
      px      :     0.033119
      py      :     0.024342
 88 H s       :     0.819411  s :     0.819411
      pz      :     0.028517  p :     0.071570
      px      :     0.024216
      py      :     0.018837
 89 H s       :     0.816949  s :     0.816949
      pz      :     0.018368  p :     0.070380
      px      :     0.036467
      py      :     0.015545


                      *****************************
                      * 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      6.1360     6.0000    -0.1360     4.0211     3.7199     0.3011
  1 C      6.1597     6.0000    -0.1597     4.0122     3.7038     0.3084
  2 C      6.1497     6.0000    -0.1497     3.9924     3.6802     0.3121
  3 C      6.1791     6.0000    -0.1791     4.0081     3.6880     0.3201
  4 C      6.1846     6.0000    -0.1846     3.9980     3.6788     0.3192
  5 H      0.9231     1.0000     0.0769     0.9885     0.9365     0.0520
  6 H      0.9151     1.0000     0.0849     0.9897     0.9424     0.0473
  7 H      0.9147     1.0000     0.0853     0.9852     0.9336     0.0516
  8 H      0.9232     1.0000     0.0768     0.9884     0.9385     0.0499
  9 H      0.9298     1.0000     0.0702     0.9913     0.9408     0.0505
 10 H      0.9166     1.0000     0.0834     0.9840     0.9334     0.0506
 11 H      0.9213     1.0000     0.0787     0.9829     0.9280     0.0549
 12 H      0.9117     1.0000     0.0883     0.9907     0.9382     0.0524
 13 H      0.9280     1.0000     0.0720     0.9851     0.9305     0.0546
 14 H      0.9073     1.0000     0.0927     0.9847     0.9339     0.0508
 15 C      6.1128     6.0000    -0.1128     3.9280     3.6071     0.3209
 16 C      6.2116     6.0000    -0.2116     4.0467     3.7252     0.3215
 17 C      6.1523     6.0000    -0.1523     3.9916     3.6689     0.3227
 18 C      6.1176     6.0000    -0.1176     3.9954     3.6855     0.3099
 19 C      6.2359     6.0000    -0.2359     4.0278     3.6993     0.3286
 20 H      0.9490     1.0000     0.0510     1.0063     0.9502     0.0560
 21 H      0.8950     1.0000     0.1050     0.9859     0.9341     0.0519
 22 H      0.9117     1.0000     0.0883     0.9846     0.9317     0.0529
 23 H      0.9057     1.0000     0.0943     0.9792     0.9291     0.0501
 24 H      0.9078     1.0000     0.0922     0.9856     0.9337     0.0520
 25 H      0.9325     1.0000     0.0675     0.9918     0.9360     0.0557
 26 H      0.9209     1.0000     0.0791     0.9933     0.9411     0.0522
 27 H      0.9167     1.0000     0.0833     0.9843     0.9346     0.0497
 28 H      0.9064     1.0000     0.0936     0.9836     0.9299     0.0538
 29 H      0.9198     1.0000     0.0802     0.9797     0.9261     0.0536
 30 C      6.1565     6.0000    -0.1565     3.9801     3.6606     0.3195
 31 C      6.2080     6.0000    -0.2080     4.0112     3.6942     0.3170
 32 C      6.1201     6.0000    -0.1201     3.9917     3.6824     0.3093
 33 C      6.1819     6.0000    -0.1819     4.0080     3.6859     0.3221
 34 C      6.1675     6.0000    -0.1675     4.0016     3.6856     0.3161
 35 H      0.9153     1.0000     0.0847     0.9842     0.9313     0.0529
 36 H      0.9161     1.0000     0.0839     0.9833     0.9305     0.0528
 37 H      0.9117     1.0000     0.0883     0.9841     0.9322     0.0519
 38 H      0.9154     1.0000     0.0846     0.9872     0.9362     0.0511
 39 H      0.9320     1.0000     0.0680     0.9971     0.9465     0.0506
 40 H      0.9096     1.0000     0.0904     0.9850     0.9352     0.0499
 41 H      0.9091     1.0000     0.0909     0.9812     0.9272     0.0540
 42 H      0.9216     1.0000     0.0784     0.9876     0.9348     0.0528
 43 H      0.9221     1.0000     0.0779     0.9859     0.9345     0.0513
 44 H      0.9112     1.0000     0.0888     0.9830     0.9301     0.0529
 45 C      6.1841     6.0000    -0.1841     4.0093     3.6851     0.3242
 46 C      6.1338     6.0000    -0.1338     3.9632     3.6450     0.3182
 47 C      6.2016     6.0000    -0.2016     4.0188     3.6974     0.3214
 48 C      6.1507     6.0000    -0.1507     3.9904     3.6760     0.3144
 49 C      6.1557     6.0000    -0.1557     3.9963     3.6793     0.3170
 50 H      0.9066     1.0000     0.0934     0.9861     0.9342     0.0518
 51 H      0.9193     1.0000     0.0807     0.9902     0.9389     0.0513
 52 H      0.9289     1.0000     0.0711     0.9989     0.9461     0.0528
 53 H      0.9232     1.0000     0.0768     0.9934     0.9435     0.0500
 54 H      0.9181     1.0000     0.0819     0.9852     0.9310     0.0542
 55 H      0.9062     1.0000     0.0938     0.9831     0.9330     0.0500
 56 H      0.9144     1.0000     0.0856     0.9845     0.9353     0.0492
 57 H      0.9262     1.0000     0.0738     0.9888     0.9367     0.0521
 58 H      0.9111     1.0000     0.0889     0.9881     0.9371     0.0509
 59 H      0.9213     1.0000     0.0787     0.9874     0.9352     0.0522
 60 C      6.1584     6.0000    -0.1584     3.9801     3.6645     0.3155
 61 C      6.1840     6.0000    -0.1840     4.0514     3.7346     0.3168
 62 C      6.1350     6.0000    -0.1350     3.9722     3.6453     0.3268
 63 C      6.1693     6.0000    -0.1693     4.0449     3.7345     0.3104
 64 C      6.1752     6.0000    -0.1752     3.9845     3.6681     0.3164
 65 H      0.9318     1.0000     0.0682     0.9867     0.9334     0.0533
 66 H      0.9021     1.0000     0.0979     0.9813     0.9292     0.0521
 67 H      0.9055     1.0000     0.0945     0.9919     0.9431     0.0488
 68 H      0.9196     1.0000     0.0804     0.9828     0.9309     0.0519
 69 H      0.9114     1.0000     0.0886     0.9864     0.9359     0.0505
 70 H      0.9500     1.0000     0.0500     0.9961     0.9391     0.0570
 71 H      0.9187     1.0000     0.0813     0.9933     0.9423     0.0510
 72 H      0.9043     1.0000     0.0957     0.9833     0.9352     0.0482
 73 H      0.9186     1.0000     0.0814     0.9814     0.9279     0.0534
 74 H      0.9210     1.0000     0.0790     0.9829     0.9302     0.0527
 75 C      6.1454     6.0000    -0.1454     4.0026     3.6902     0.3123
 76 C      6.1583     6.0000    -0.1583     4.0179     3.7031     0.3148
 77 C      6.1755     6.0000    -0.1755     3.9881     3.6689     0.3192
 78 C      6.1594     6.0000    -0.1594     3.9819     3.6636     0.3183
 79 C      6.1862     6.0000    -0.1862     4.0059     3.6835     0.3224
 80 H      0.9121     1.0000     0.0879     0.9853     0.9354     0.0499
 81 H      0.9218     1.0000     0.0782     0.9876     0.9357     0.0519
 82 H      0.9136     1.0000     0.0864     0.9856     0.9344     0.0512
 83 H      0.9188     1.0000     0.0812     0.9890     0.9377     0.0512
 84 H      0.9154     1.0000     0.0846     0.9876     0.9367     0.0509
 85 H      0.9251     1.0000     0.0749     0.9848     0.9312     0.0536
 86 H      0.9218     1.0000     0.0782     0.9874     0.9353     0.0521
 87 H      0.9170     1.0000     0.0830     0.9910     0.9427     0.0484
 88 H      0.9091     1.0000     0.0909     0.9873     0.9378     0.0495
 89 H      0.9204     1.0000     0.0796     0.9892     0.9387     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9194 B(  0-C ,  4-C ) :   0.9196 B(  0-C ,  5-H ) :   0.9509 
B(  0-C ,  6-H ) :   0.9559 B(  1-C ,  2-C ) :   0.9048 B(  1-C ,  7-H ) :   0.9554 
B(  1-C ,  8-H ) :   0.9592 B(  2-C ,  3-C ) :   0.9125 B(  2-C ,  9-H ) :   0.9579 
B(  2-C , 10-H ) :   0.9481 B(  3-C ,  4-C ) :   0.9041 B(  3-C , 11-H ) :   0.9525 
B(  3-C , 12-H ) :   0.9482 B(  4-C , 13-H ) :   0.9477 B(  4-C , 14-H ) :   0.9511 
B( 15-C , 16-C ) :   0.8991 B( 15-C , 19-C ) :   0.8912 B( 15-C , 20-H ) :   0.9584 
B( 15-C , 21-H ) :   0.9355 B( 16-C , 17-C ) :   0.9134 B( 16-C , 22-H ) :   0.9452 
B( 16-C , 23-H ) :   0.9598 B( 17-C , 18-C ) :   0.9147 B( 17-C , 24-H ) :   0.9426 
B( 17-C , 25-H ) :   0.9562 B( 18-C , 19-C ) :   0.9099 B( 18-C , 26-H ) :   0.9453 
B( 18-C , 27-H ) :   0.9570 B( 19-C , 28-H ) :   0.9466 B( 19-C , 29-H ) :   0.9549 
B( 30-C , 31-C ) :   0.8958 B( 30-C , 34-C ) :   0.9059 B( 30-C , 35-H ) :   0.9505 
B( 30-C , 36-H ) :   0.9569 B( 31-C , 32-C ) :   0.9102 B( 31-C , 37-H ) :   0.9571 
B( 31-C , 38-H ) :   0.9507 B( 32-C , 33-C ) :   0.9057 B( 32-C , 39-H ) :   0.9633 
B( 32-C , 40-H ) :   0.9462 B( 33-C , 34-C ) :   0.9109 B( 33-C , 41-H ) :   0.9479 
B( 33-C , 42-H ) :   0.9504 B( 34-C , 43-H ) :   0.9597 B( 34-C , 44-H ) :   0.9460 
B( 45-C , 46-C ) :   0.8960 B( 45-C , 49-C ) :   0.9084 B( 45-C , 50-H ) :   0.9466 
B( 45-C , 51-H ) :   0.9509 B( 46-C , 47-C ) :   0.9002 B( 46-C , 52-H ) :   0.9509 
B( 46-C , 53-H ) :   0.9597 B( 47-C , 48-C ) :   0.9106 B( 47-C , 54-H ) :   0.9507 
B( 47-C , 55-H ) :   0.9537 B( 48-C , 49-C ) :   0.9053 B( 48-C , 56-H ) :   0.9512 
B( 48-C , 57-H ) :   0.9547 B( 49-C , 58-H ) :   0.9472 B( 49-C , 59-H ) :   0.9577 
B( 60-C , 61-C ) :   0.9303 B( 60-C , 64-C ) :   0.8839 B( 60-C , 65-H ) :   0.9644 
B( 60-C , 66-H ) :   0.9403 B( 61-C , 62-C ) :   0.9052 B( 61-C , 67-H ) :   0.9459 
B( 61-C , 68-H ) :   0.9560 B( 62-C , 63-C ) :   0.9111 B( 62-C , 69-H ) :   0.9469 
B( 62-C , 70-H ) :   0.9474 B( 63-C , 64-C ) :   0.9215 B( 63-C , 71-H ) :   0.9518 
B( 63-C , 72-H ) :   0.9524 B( 64-C , 73-H ) :   0.9514 B( 64-C , 74-H ) :   0.9628 
B( 75-C , 76-C ) :   0.9188 B( 75-C , 79-C ) :   0.9046 B( 75-C , 80-H ) :   0.9505 
B( 75-C , 81-H ) :   0.9544 B( 76-C , 77-C ) :   0.9094 B( 76-C , 82-H ) :   0.9488 
B( 76-C , 83-H ) :   0.9516 B( 77-C , 78-C ) :   0.8985 B( 77-C , 84-H ) :   0.9521 
B( 77-C , 85-H ) :   0.9507 B( 78-C , 79-C ) :   0.9009 B( 78-C , 86-H ) :   0.9513 
B( 78-C , 87-H ) :   0.9564 B( 79-C , 88-H ) :   0.9503 B( 79-C , 89-H ) :   0.9528 



                *******************************************
                * 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 :   -0.193239
   1 C :   -0.207705
   2 C :   -0.208619
   3 C :   -0.220458
   4 C :   -0.238097
   5 H :    0.103015
   6 H :    0.110389
   7 H :    0.108510
   8 H :    0.104084
   9 H :    0.099515
  10 H :    0.108163
  11 H :    0.101614
  12 H :    0.113153
  13 H :    0.100444
  14 H :    0.119386
  15 C :   -0.173251
  16 C :   -0.254712
  17 C :   -0.208194
  18 C :   -0.171478
  19 C :   -0.275877
  20 H :    0.083868
  21 H :    0.126030
  22 H :    0.109727
  23 H :    0.118549
  24 H :    0.115432
  25 H :    0.099928
  26 H :    0.103811
  27 H :    0.105533
  28 H :    0.118994
  29 H :    0.106365
  30 C :   -0.211059
  31 C :   -0.257095
  32 C :   -0.182160
  33 C :   -0.227470
  34 C :   -0.220739
  35 H :    0.111107
  36 H :    0.110875
  37 H :    0.117644
  38 H :    0.109892
  39 H :    0.098485
  40 H :    0.114342
  41 H :    0.114251
  42 H :    0.103958
  43 H :    0.105499
  44 H :    0.113810
  45 C :   -0.228661
  46 C :   -0.197966
  47 C :   -0.241184
  48 C :   -0.208945
  49 C :   -0.205681
  50 H :    0.116665
  51 H :    0.104659
  52 H :    0.100568
  53 H :    0.104595
  54 H :    0.107766
  55 H :    0.116836
  56 H :    0.110687
  57 H :    0.102528
  58 H :    0.113087
  59 H :    0.103601
  60 C :   -0.207452
  61 C :   -0.230799
  62 C :   -0.199056
  63 C :   -0.216757
  64 C :   -0.224059
  65 H :    0.096508
  66 H :    0.119187
  67 H :    0.118435
  68 H :    0.106204
  69 H :    0.112418
  70 H :    0.083309
  71 H :    0.107396
  72 H :    0.117836
  73 H :    0.106440
  74 H :    0.105777
  75 C :   -0.201499
  76 C :   -0.208091
  77 C :   -0.226336
  78 C :   -0.211183
  79 C :   -0.236168
  80 H :    0.112885
  81 H :    0.105185
  82 H :    0.110084
  83 H :    0.106623
  84 H :    0.111291
  85 H :    0.101339
  86 H :    0.103671
  87 H :    0.109507
  88 H :    0.116964
  89 H :    0.105567
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.277143
   1 C :   -0.264505
   2 C :   -0.267623
   3 C :   -0.264784
   4 C :   -0.273882
   5 H :    0.144412
   6 H :    0.125980
   7 H :    0.138774
   8 H :    0.133752
   9 H :    0.128275
  10 H :    0.129422
  11 H :    0.139756
  12 H :    0.133854
  13 H :    0.139478
  14 H :    0.133068
  15 C :   -0.278134
  16 C :   -0.262878
  17 C :   -0.278469
  18 C :   -0.279595
  19 C :   -0.269984
  20 H :    0.148384
  21 H :    0.134429
  22 H :    0.132222
  23 H :    0.127223
  24 H :    0.137105
  25 H :    0.145441
  26 H :    0.143948
  27 H :    0.129740
  28 H :    0.135749
  29 H :    0.135783
  30 C :   -0.267775
  31 C :   -0.268795
  32 C :   -0.254059
  33 C :   -0.263568
  34 C :   -0.272027
  35 H :    0.132649
  36 H :    0.134200
  37 H :    0.135939
  38 H :    0.126575
  39 H :    0.128736
  40 H :    0.127680
  41 H :    0.139288
  42 H :    0.133865
  43 H :    0.128601
  44 H :    0.134910
  45 C :   -0.246723
  46 C :   -0.257253
  47 C :   -0.261765
  48 C :   -0.269002
  49 C :   -0.263823
  50 H :    0.133017
  51 H :    0.124114
  52 H :    0.128714
  53 H :    0.124800
  54 H :    0.140323
  55 H :    0.126836
  56 H :    0.121730
  57 H :    0.134025
  58 H :    0.129785
  59 H :    0.135970
  60 C :   -0.284494
  61 C :   -0.256708
  62 C :   -0.250703
  63 C :   -0.250715
  64 C :   -0.285939
  65 H :    0.141930
  66 H :    0.135968
  67 H :    0.121969
  68 H :    0.134865
  69 H :    0.124715
  70 H :    0.141132
  71 H :    0.134295
  72 H :    0.123917
  73 H :    0.137690
  74 H :    0.135711
  75 C :   -0.269539
  76 C :   -0.260661
  77 C :   -0.268967
  78 C :   -0.250239
  79 C :   -0.231483
  80 H :    0.129248
  81 H :    0.136613
  82 H :    0.134232
  83 H :    0.133839
  84 H :    0.127412
  85 H :    0.134634
  86 H :    0.130334
  87 H :    0.114862
  88 H :    0.117574
  89 H :    0.121742

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.735682  s :     2.735682
      pz      :     1.013041  p :     3.025562
      px      :     1.012522
      py      :     0.999999
      dz2     :     0.096710  d :     0.459611
      dxz     :     0.088161
      dyz     :     0.115821
      dx2y2   :     0.066821
      dxy     :     0.092098
      f0      :     0.010727  f :     0.056287
      f+1     :     0.007758
      f-1     :     0.011438
      f+2     :     0.007148
      f-2     :     0.005760
      f+3     :     0.006578
      f-3     :     0.006877
  1 C s       :     2.748536  s :     2.748536
      pz      :     1.006183  p :     3.011146
      px      :     1.012301
      py      :     0.992662
      dz2     :     0.099342  d :     0.450553
      dxz     :     0.095838
      dyz     :     0.117082
      dx2y2   :     0.044484
      dxy     :     0.093808
      f0      :     0.008214  f :     0.054271
      f+1     :     0.007420
      f-1     :     0.012276
      f+2     :     0.009063
      f-2     :     0.007648
      f+3     :     0.003364
      f-3     :     0.006286
  2 C s       :     2.756266  s :     2.756266
      pz      :     0.996861  p :     3.017200
      px      :     1.025112
      py      :     0.995226
      dz2     :     0.068919  d :     0.442867
      dxz     :     0.109671
      dyz     :     0.104082
      dx2y2   :     0.089425
      dxy     :     0.070769
      f0      :     0.007642  f :     0.051291
      f+1     :     0.002989
      f-1     :     0.012948
      f+2     :     0.007298
      f-2     :     0.006994
      f+3     :     0.008358
      f-3     :     0.005063
  3 C s       :     2.778558  s :     2.778558
      pz      :     1.006984  p :     3.008318
      px      :     1.006021
      py      :     0.995312
      dz2     :     0.104000  d :     0.428709
      dxz     :     0.073787
      dyz     :     0.090962
      dx2y2   :     0.099758
      dxy     :     0.060201
      f0      :     0.008574  f :     0.049199
      f+1     :     0.006123
      f-1     :     0.008315
      f+2     :     0.008051
      f-2     :     0.008940
      f+3     :     0.006006
      f-3     :     0.003189
  4 C s       :     2.762022  s :     2.762022
      pz      :     0.987092  p :     3.012444
      px      :     1.024696
      py      :     1.000656
      dz2     :     0.109447  d :     0.448942
      dxz     :     0.051893
      dyz     :     0.104570
      dx2y2   :     0.084089
      dxy     :     0.098943
      f0      :     0.007595  f :     0.050474
      f+1     :     0.007083
      f-1     :     0.007604
      f+2     :     0.009046
      f-2     :     0.005040
      f+3     :     0.007337
      f-3     :     0.006769
  5 H s       :     0.791178  s :     0.791178
      pz      :     0.015319  p :     0.064409
      px      :     0.031062
      py      :     0.018028
  6 H s       :     0.798843  s :     0.798843
      pz      :     0.026509  p :     0.075177
      px      :     0.027938
      py      :     0.020730
  7 H s       :     0.797943  s :     0.797943
      pz      :     0.014228  p :     0.063283
      px      :     0.028477
      py      :     0.020578
  8 H s       :     0.794131  s :     0.794131
      pz      :     0.021534  p :     0.072116
      px      :     0.029725
      py      :     0.020857
  9 H s       :     0.800213  s :     0.800213
      pz      :     0.021418  p :     0.071512
      px      :     0.032867
      py      :     0.017228
 10 H s       :     0.803251  s :     0.803251
      pz      :     0.025113  p :     0.067327
      px      :     0.026199
      py      :     0.016016
 11 H s       :     0.802912  s :     0.802912
      pz      :     0.012891  p :     0.057332
      px      :     0.032476
      py      :     0.011965
 12 H s       :     0.804040  s :     0.804040
      pz      :     0.014123  p :     0.062106
      px      :     0.017090
      py      :     0.030892
 13 H s       :     0.799425  s :     0.799425
      pz      :     0.029283  p :     0.061097
      px      :     0.017558
      py      :     0.014255
 14 H s       :     0.798407  s :     0.798407
      pz      :     0.016240  p :     0.068525
      px      :     0.033253
      py      :     0.019032
 15 C s       :     2.774207  s :     2.774207
      pz      :     1.006630  p :     3.024701
      px      :     1.014302
      py      :     1.003769
      dz2     :     0.085373  d :     0.430048
      dxz     :     0.067258
      dyz     :     0.113542
      dx2y2   :     0.085293
      dxy     :     0.078582
      f0      :     0.006431  f :     0.049177
      f+1     :     0.005806
      f-1     :     0.008981
      f+2     :     0.006144
      f-2     :     0.009650
      f+3     :     0.006637
      f-3     :     0.005528
 16 C s       :     2.771842  s :     2.771842
      pz      :     1.004967  p :     3.021162
      px      :     1.022897
      py      :     0.993298
      dz2     :     0.095196  d :     0.421756
      dxz     :     0.070815
      dyz     :     0.089714
      dx2y2   :     0.065413
      dxy     :     0.100618
      f0      :     0.007001  f :     0.048117
      f+1     :     0.006399
      f-1     :     0.008508
      f+2     :     0.006735
      f-2     :     0.006060
      f+3     :     0.004919
      f-3     :     0.008496
 17 C s       :     2.770689  s :     2.770689
      pz      :     1.014452  p :     3.012524
      px      :     1.004229
      py      :     0.993843
      dz2     :     0.091021  d :     0.444324
      dxz     :     0.077152
      dyz     :     0.113058
      dx2y2   :     0.097523
      dxy     :     0.065570
      f0      :     0.008639  f :     0.050931
      f+1     :     0.006785
      f-1     :     0.007941
      f+2     :     0.006251
      f-2     :     0.008220
      f+3     :     0.007633
      f-3     :     0.005461
 18 C s       :     2.757175  s :     2.757175
      pz      :     1.018669  p :     3.025008
      px      :     1.002529
      py      :     1.003810
      dz2     :     0.101187  d :     0.444517
      dxz     :     0.109877
      dyz     :     0.081457
      dx2y2   :     0.084770
      dxy     :     0.067226
      f0      :     0.010069  f :     0.052895
      f+1     :     0.006082
      f-1     :     0.008543
      f+2     :     0.009231
      f-2     :     0.007738
      f+3     :     0.007290
      f-3     :     0.003943
 19 C s       :     2.781750  s :     2.781750
      pz      :     1.003485  p :     3.012259
      px      :     1.006439
      py      :     1.002336
      dz2     :     0.101571  d :     0.427490
      dxz     :     0.061397
      dyz     :     0.076899
      dx2y2   :     0.090011
      dxy     :     0.097613
      f0      :     0.004284  f :     0.048484
      f+1     :     0.007797
      f-1     :     0.007205
      f+2     :     0.009322
      f-2     :     0.005814
      f+3     :     0.006040
      f-3     :     0.008023
 20 H s       :     0.790785  s :     0.790785
      pz      :     0.023208  p :     0.060831
      px      :     0.017010
      py      :     0.020614
 21 H s       :     0.800992  s :     0.800992
      pz      :     0.013834  p :     0.064579
      px      :     0.034729
      py      :     0.016016
 22 H s       :     0.803338  s :     0.803338
      pz      :     0.030117  p :     0.064440
      px      :     0.017600
      py      :     0.016723
 23 H s       :     0.803931  s :     0.803931
      pz      :     0.016556  p :     0.068846
      px      :     0.029434
      py      :     0.022857
 24 H s       :     0.801251  s :     0.801251
      pz      :     0.026603  p :     0.061644
      px      :     0.018071
      py      :     0.016970
 25 H s       :     0.793465  s :     0.793465
      pz      :     0.013071  p :     0.061094
      px      :     0.033448
      py      :     0.014575
 26 H s       :     0.791287  s :     0.791287
      pz      :     0.014790  p :     0.064764
      px      :     0.019936
      py      :     0.030038
 27 H s       :     0.800772  s :     0.800772
      pz      :     0.021298  p :     0.069488
      px      :     0.032098
      py      :     0.016091
 28 H s       :     0.804893  s :     0.804893
      pz      :     0.012865  p :     0.059358
      px      :     0.029979
      py      :     0.016515
 29 H s       :     0.800680  s :     0.800680
      pz      :     0.031437  p :     0.063537
      px      :     0.018416
      py      :     0.013684
 30 C s       :     2.773623  s :     2.773623
      pz      :     0.997227  p :     3.020996
      px      :     1.030692
      py      :     0.993077
      dz2     :     0.081765  d :     0.425969
      dxz     :     0.078189
      dyz     :     0.112669
      dx2y2   :     0.067739
      dxy     :     0.085607
      f0      :     0.008801  f :     0.047187
      f+1     :     0.005242
      f-1     :     0.007857
      f+2     :     0.006012
      f-2     :     0.007882
      f+3     :     0.005952
      f-3     :     0.005441
 31 C s       :     2.766832  s :     2.766832
      pz      :     0.996662  p :     3.032919
      px      :     1.031908
      py      :     1.004349
      dz2     :     0.076523  d :     0.420993
      dxz     :     0.091546
      dyz     :     0.099689
      dx2y2   :     0.069218
      dxy     :     0.084018
      f0      :     0.009794  f :     0.048051
      f+1     :     0.004736
      f-1     :     0.007467
      f+2     :     0.007622
      f-2     :     0.006562
      f+3     :     0.006152
      f-3     :     0.005718
 32 C s       :     2.764588  s :     2.764588
      pz      :     0.994871  p :     3.028580
      px      :     1.033124
      py      :     1.000585
      dz2     :     0.105027  d :     0.413403
      dxz     :     0.068900
      dyz     :     0.106343
      dx2y2   :     0.051917
      dxy     :     0.081216
      f0      :     0.008805  f :     0.047488
      f+1     :     0.006961
      f-1     :     0.008751
      f+2     :     0.007393
      f-2     :     0.006621
      f+3     :     0.004252
      f-3     :     0.004706
 33 C s       :     2.784319  s :     2.784319
      pz      :     0.999358  p :     3.015967
      px      :     1.017143
      py      :     0.999465
      dz2     :     0.065192  d :     0.416376
      dxz     :     0.097599
      dyz     :     0.096647
      dx2y2   :     0.090175
      dxy     :     0.066764
      f0      :     0.005905  f :     0.046905
      f+1     :     0.003317
      f-1     :     0.011167
      f+2     :     0.006656
      f-2     :     0.007224
      f+3     :     0.008459
      f-3     :     0.004177
 34 C s       :     2.773708  s :     2.773708
      pz      :     1.000739  p :     3.026035
      px      :     1.028668
      py      :     0.996628
      dz2     :     0.105447  d :     0.424356
      dxz     :     0.068776
      dyz     :     0.095527
      dx2y2   :     0.043273
      dxy     :     0.111333
      f0      :     0.007917  f :     0.047928
      f+1     :     0.006813
      f-1     :     0.010826
      f+2     :     0.006269
      f-2     :     0.005609
      f+3     :     0.003817
      f-3     :     0.006676
 35 H s       :     0.803493  s :     0.803493
      pz      :     0.016013  p :     0.063858
      px      :     0.031615
      py      :     0.016231
 36 H s       :     0.800069  s :     0.800069
      pz      :     0.021953  p :     0.065730
      px      :     0.023796
      py      :     0.019981
 37 H s       :     0.798349  s :     0.798349
      pz      :     0.023600  p :     0.065713
      px      :     0.026007
      py      :     0.016106
 38 H s       :     0.805160  s :     0.805160
      pz      :     0.018438  p :     0.068265
      px      :     0.031479
      py      :     0.018349
 39 H s       :     0.796357  s :     0.796357
      pz      :     0.018146  p :     0.074906
      px      :     0.036288
      py      :     0.020473
 40 H s       :     0.803680  s :     0.803680
      pz      :     0.018368  p :     0.068640
      px      :     0.023377
      py      :     0.026895
 41 H s       :     0.802962  s :     0.802962
      pz      :     0.016099  p :     0.057751
      px      :     0.029862
      py      :     0.011790
 42 H s       :     0.801446  s :     0.801446
      pz      :     0.025396  p :     0.064689
      px      :     0.024708
      py      :     0.014586
 43 H s       :     0.802809  s :     0.802809
      pz      :     0.015840  p :     0.068591
      px      :     0.030695
      py      :     0.022055
 44 H s       :     0.802640  s :     0.802640
      pz      :     0.015806  p :     0.062451
      px      :     0.024899
      py      :     0.021745
 45 C s       :     2.795664  s :     2.795664
      pz      :     1.019126  p :     3.027165
      px      :     1.012231
      py      :     0.995809
      dz2     :     0.078108  d :     0.381673
      dxz     :     0.059675
      dyz     :     0.070571
      dx2y2   :     0.085517
      dxy     :     0.087801
      f0      :     0.005122  f :     0.042221
      f+1     :     0.004844
      f-1     :     0.003973
      f+2     :     0.007775
      f-2     :     0.005691
      f+3     :     0.006727
      f-3     :     0.008089
 46 C s       :     2.778199  s :     2.778199
      pz      :     1.030443  p :     3.032723
      px      :     1.013260
      py      :     0.989019
      dz2     :     0.084051  d :     0.401609
      dxz     :     0.047769
      dyz     :     0.084254
      dx2y2   :     0.104983
      dxy     :     0.080553
      f0      :     0.004973  f :     0.044722
      f+1     :     0.005047
      f-1     :     0.006962
      f+2     :     0.007417
      f-2     :     0.005537
      f+3     :     0.008694
      f-3     :     0.006093
 47 C s       :     2.781527  s :     2.781527
      pz      :     1.008768  p :     3.023948
      px      :     1.014562
      py      :     1.000619
      dz2     :     0.064268  d :     0.409847
      dxz     :     0.079345
      dyz     :     0.102737
      dx2y2   :     0.067848
      dxy     :     0.095649
      f0      :     0.005082  f :     0.046442
      f+1     :     0.007544
      f-1     :     0.006905
      f+2     :     0.005318
      f-2     :     0.006853
      f+3     :     0.007872
      f-3     :     0.006868
 48 C s       :     2.769240  s :     2.769240
      pz      :     1.017696  p :     3.025813
      px      :     1.010454
      py      :     0.997664
      dz2     :     0.113841  d :     0.426027
      dxz     :     0.036990
      dyz     :     0.086036
      dx2y2   :     0.106916
      dxy     :     0.082244
      f0      :     0.004857  f :     0.047922
      f+1     :     0.004353
      f-1     :     0.007855
      f+2     :     0.007162
      f-2     :     0.009193
      f+3     :     0.007335
      f-3     :     0.007167
 49 C s       :     2.779764  s :     2.779764
      pz      :     1.014785  p :     3.025923
      px      :     1.001489
      py      :     1.009649
      dz2     :     0.053173  d :     0.412392
      dxz     :     0.100575
      dyz     :     0.093769
      dx2y2   :     0.097659
      dxy     :     0.067215
      f0      :     0.005302  f :     0.045745
      f+1     :     0.006615
      f-1     :     0.006684
      f+2     :     0.007051
      f-2     :     0.005648
      f+3     :     0.006618
      f-3     :     0.007828
 50 H s       :     0.804238  s :     0.804238
      pz      :     0.034525  p :     0.062744
      px      :     0.013060
      py      :     0.015159
 51 H s       :     0.807273  s :     0.807273
      pz      :     0.019648  p :     0.068613
      px      :     0.029132
      py      :     0.019833
 52 H s       :     0.804992  s :     0.804992
      pz      :     0.016462  p :     0.066294
      px      :     0.034470
      py      :     0.015362
 53 H s       :     0.800784  s :     0.800784
      pz      :     0.035701  p :     0.074416
      px      :     0.018203
      py      :     0.020512
 54 H s       :     0.799446  s :     0.799446
      pz      :     0.027126  p :     0.060231
      px      :     0.016102
      py      :     0.017004
 55 H s       :     0.805330  s :     0.805330
      pz      :     0.020992  p :     0.067835
      px      :     0.021542
      py      :     0.025301
 56 H s       :     0.807066  s :     0.807066
      pz      :     0.037437  p :     0.071204
      px      :     0.017599
      py      :     0.016167
 57 H s       :     0.799160  s :     0.799160
      pz      :     0.015200  p :     0.066816
      px      :     0.035200
      py      :     0.016416
 58 H s       :     0.803424  s :     0.803424
      pz      :     0.023744  p :     0.066791
      px      :     0.014332
      py      :     0.028715
 59 H s       :     0.797820  s :     0.797820
      pz      :     0.023857  p :     0.066210
      px      :     0.027096
      py      :     0.015257
 60 C s       :     2.760720  s :     2.760720
      pz      :     1.021987  p :     3.024219
      px      :     1.000559
      py      :     1.001672
      dz2     :     0.088460  d :     0.447260
      dxz     :     0.049805
      dyz     :     0.109937
      dx2y2   :     0.114685
      dxy     :     0.084373
      f0      :     0.004620  f :     0.052296
      f+1     :     0.006028
      f-1     :     0.009611
      f+2     :     0.005654
      f-2     :     0.011340
      f+3     :     0.006848
      f-3     :     0.008194
 61 C s       :     2.769243  s :     2.769243
      pz      :     0.994716  p :     3.024678
      px      :     1.016185
      py      :     1.013777
      dz2     :     0.081698  d :     0.415809
      dxz     :     0.111956
      dyz     :     0.068286
      dx2y2   :     0.081122
      dxy     :     0.072746
      f0      :     0.008237  f :     0.046978
      f+1     :     0.005540
      f-1     :     0.007664
      f+2     :     0.006390
      f-2     :     0.007007
      f+3     :     0.007135
      f-3     :     0.005006
 62 C s       :     2.788320  s :     2.788320
      pz      :     1.006786  p :     3.014140
      px      :     1.017044
      py      :     0.990311
      dz2     :     0.088991  d :     0.404539
      dxz     :     0.063500
      dyz     :     0.101397
      dx2y2   :     0.066237
      dxy     :     0.084414
      f0      :     0.007692  f :     0.043704
      f+1     :     0.006123
      f-1     :     0.008006
      f+2     :     0.005038
      f-2     :     0.005985
      f+3     :     0.005696
      f-3     :     0.005165
 63 C s       :     2.764570  s :     2.764570
      pz      :     1.012830  p :     3.027880
      px      :     1.024292
      py      :     0.990758
      dz2     :     0.107049  d :     0.410663
      dxz     :     0.050305
      dyz     :     0.063950
      dx2y2   :     0.093889
      dxy     :     0.095470
      f0      :     0.005470  f :     0.047602
      f+1     :     0.006813
      f-1     :     0.004806
      f+2     :     0.009637
      f-2     :     0.005800
      f+3     :     0.007048
      f-3     :     0.008028
 64 C s       :     2.760472  s :     2.760472
      pz      :     1.004754  p :     3.007890
      px      :     1.007732
      py      :     0.995403
      dz2     :     0.085997  d :     0.463939
      dxz     :     0.101384
      dyz     :     0.102980
      dx2y2   :     0.095809
      dxy     :     0.077769
      f0      :     0.010490  f :     0.053638
      f+1     :     0.006820
      f-1     :     0.006889
      f+2     :     0.008221
      f-2     :     0.007352
      f+3     :     0.006806
      f-3     :     0.007060
 65 H s       :     0.786393  s :     0.786393
      pz      :     0.030384  p :     0.071677
      px      :     0.017080
      py      :     0.024213
 66 H s       :     0.802755  s :     0.802755
      pz      :     0.013969  p :     0.061277
      px      :     0.034591
      py      :     0.012717
 67 H s       :     0.805414  s :     0.805414
      pz      :     0.017785  p :     0.072617
      px      :     0.020867
      py      :     0.033965
 68 H s       :     0.800120  s :     0.800120
      pz      :     0.024206  p :     0.065015
      px      :     0.025659
      py      :     0.015150
 69 H s       :     0.805616  s :     0.805616
      pz      :     0.025643  p :     0.069668
      px      :     0.022047
      py      :     0.021978
 70 H s       :     0.797306  s :     0.797306
      pz      :     0.013718  p :     0.061562
      px      :     0.032103
      py      :     0.015741
 71 H s       :     0.798495  s :     0.798495
      pz      :     0.035877  p :     0.067210
      px      :     0.015880
      py      :     0.015453
 72 H s       :     0.803301  s :     0.803301
      pz      :     0.017991  p :     0.072782
      px      :     0.033700
      py      :     0.021090
 73 H s       :     0.801084  s :     0.801084
      pz      :     0.020374  p :     0.061227
      px      :     0.026126
      py      :     0.014726
 74 H s       :     0.801094  s :     0.801094
      pz      :     0.019772  p :     0.063194
      px      :     0.014937
      py      :     0.028486
 75 C s       :     2.768672  s :     2.768672
      pz      :     1.009438  p :     3.031137
      px      :     1.023369
      py      :     0.998330
      dz2     :     0.095646  d :     0.421295
      dxz     :     0.088595
      dyz     :     0.102570
      dx2y2   :     0.057485
      dxy     :     0.076999
      f0      :     0.007715  f :     0.048435
      f+1     :     0.006999
      f-1     :     0.011733
      f+2     :     0.006914
      f-2     :     0.005295
      f+3     :     0.004705
      f-3     :     0.005074
 76 C s       :     2.775335  s :     2.775335
      pz      :     1.008911  p :     3.023506
      px      :     1.020357
      py      :     0.994238
      dz2     :     0.092081  d :     0.414744
      dxz     :     0.082486
      dyz     :     0.108619
      dx2y2   :     0.067319
      dxy     :     0.064239
      f0      :     0.007992  f :     0.047075
      f+1     :     0.007933
      f-1     :     0.009996
      f+2     :     0.004759
      f-2     :     0.006632
      f+3     :     0.005206
      f-3     :     0.004557
 77 C s       :     2.779531  s :     2.779531
      pz      :     1.007838  p :     3.022446
      px      :     1.020569
      py      :     0.994039
      dz2     :     0.070336  d :     0.419804
      dxz     :     0.100558
      dyz     :     0.099203
      dx2y2   :     0.082585
      dxy     :     0.067123
      f0      :     0.009514  f :     0.047187
      f+1     :     0.003403
      f-1     :     0.008899
      f+2     :     0.006473
      f-2     :     0.007455
      f+3     :     0.006432
      f-3     :     0.005012
 78 C s       :     2.779639  s :     2.779639
      pz      :     0.990814  p :     3.029830
      px      :     1.036679
      py      :     1.002337
      dz2     :     0.109194  d :     0.396407
      dxz     :     0.058994
      dyz     :     0.095263
      dx2y2   :     0.030189
      dxy     :     0.102767
      f0      :     0.006804  f :     0.044363
      f+1     :     0.008623
      f-1     :     0.007676
      f+2     :     0.008211
      f-2     :     0.005570
      f+3     :     0.001713
      f-3     :     0.005765
 79 C s       :     2.788336  s :     2.788336
      pz      :     0.995288  p :     3.027645
      px      :     1.045279
      py      :     0.987079
      dz2     :     0.063315  d :     0.374535
      dxz     :     0.069612
      dyz     :     0.097637
      dx2y2   :     0.083392
      dxy     :     0.060579
      f0      :     0.006110  f :     0.040967
      f+1     :     0.003608
      f-1     :     0.008859
      f+2     :     0.004973
      f-2     :     0.006084
      f+3     :     0.006727
      f-3     :     0.004607
 80 H s       :     0.802366  s :     0.802366
      pz      :     0.017022  p :     0.068386
      px      :     0.025709
      py      :     0.025655
 81 H s       :     0.797815  s :     0.797815
      pz      :     0.018047  p :     0.065573
      px      :     0.031686
      py      :     0.015839
 82 H s       :     0.800931  s :     0.800931
      pz      :     0.015415  p :     0.064837
      px      :     0.034168
      py      :     0.015253
 83 H s       :     0.799090  s :     0.799090
      pz      :     0.019278  p :     0.067071
      px      :     0.023965
      py      :     0.023828
 84 H s       :     0.805092  s :     0.805092
      pz      :     0.024168  p :     0.067496
      px      :     0.025002
      py      :     0.018326
 85 H s       :     0.803743  s :     0.803743
      pz      :     0.017657  p :     0.061623
      px      :     0.030799
      py      :     0.013167
 86 H s       :     0.803556  s :     0.803556
      pz      :     0.014854  p :     0.066110
      px      :     0.029220
      py      :     0.022037
 87 H s       :     0.808683  s :     0.808683
      pz      :     0.018290  p :     0.076455
      px      :     0.033246
      py      :     0.024919
 88 H s       :     0.809628  s :     0.809628
      pz      :     0.028837  p :     0.072797
      px      :     0.024609
      py      :     0.019351
 89 H s       :     0.806633  s :     0.806633
      pz      :     0.018961  p :     0.071625
      px      :     0.036532
      py      :     0.016132


                      *****************************
                      * 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      6.1932     6.0000    -0.1932     4.0128     3.7155     0.2973
  1 C      6.2077     6.0000    -0.2077     3.9902     3.6856     0.3046
  2 C      6.2086     6.0000    -0.2086     3.9753     3.6668     0.3085
  3 C      6.2205     6.0000    -0.2205     3.9870     3.6713     0.3157
  4 C      6.2381     6.0000    -0.2381     3.9907     3.6757     0.3150
  5 H      0.8970     1.0000     0.1030     0.9802     0.9293     0.0509
  6 H      0.8896     1.0000     0.1104     0.9814     0.9351     0.0463
  7 H      0.8915     1.0000     0.1085     0.9787     0.9280     0.0506
  8 H      0.8959     1.0000     0.1041     0.9798     0.9310     0.0488
  9 H      0.9005     1.0000     0.0995     0.9813     0.9320     0.0493
 10 H      0.8918     1.0000     0.1082     0.9775     0.9280     0.0496
 11 H      0.8984     1.0000     0.1016     0.9754     0.9214     0.0540
 12 H      0.8868     1.0000     0.1132     0.9833     0.9320     0.0513
 13 H      0.8996     1.0000     0.1004     0.9756     0.9223     0.0534
 14 H      0.8806     1.0000     0.1194     0.9758     0.9262     0.0495
 15 C      6.1733     6.0000    -0.1733     3.9279     3.6114     0.3165
 16 C      6.2547     6.0000    -0.2547     4.0192     3.7021     0.3172
 17 C      6.2082     6.0000    -0.2082     3.9792     3.6610     0.3182
 18 C      6.1715     6.0000    -0.1715     3.9761     3.6704     0.3057
 19 C      6.2759     6.0000    -0.2759     4.0016     3.6775     0.3240
 20 H      0.9161     1.0000     0.0839     0.9931     0.9385     0.0546
 21 H      0.8740     1.0000     0.1260     0.9825     0.9318     0.0507
 22 H      0.8903     1.0000     0.1097     0.9799     0.9282     0.0517
 23 H      0.8815     1.0000     0.1185     0.9742     0.9252     0.0490
 24 H      0.8846     1.0000     0.1154     0.9800     0.9292     0.0508
 25 H      0.9001     1.0000     0.0999     0.9813     0.9270     0.0543
 26 H      0.8962     1.0000     0.1038     0.9849     0.9337     0.0512
 27 H      0.8945     1.0000     0.1055     0.9807     0.9319     0.0487
 28 H      0.8810     1.0000     0.1190     0.9753     0.9227     0.0526
 29 H      0.8936     1.0000     0.1064     0.9716     0.9192     0.0524
 30 C      6.2111     6.0000    -0.2111     3.9639     3.6484     0.3155
 31 C      6.2571     6.0000    -0.2571     3.9975     3.6845     0.3130
 32 C      6.1822     6.0000    -0.1822     3.9797     3.6741     0.3056
 33 C      6.2275     6.0000    -0.2275     3.9893     3.6713     0.3180
 34 C      6.2207     6.0000    -0.2207     3.9830     3.6708     0.3121
 35 H      0.8889     1.0000     0.1111     0.9756     0.9238     0.0518
 36 H      0.8891     1.0000     0.1109     0.9742     0.9225     0.0517
 37 H      0.8824     1.0000     0.1176     0.9749     0.9243     0.0506
 38 H      0.8901     1.0000     0.1099     0.9795     0.9295     0.0500
 39 H      0.9015     1.0000     0.0985     0.9868     0.9373     0.0494
 40 H      0.8857     1.0000     0.1143     0.9787     0.9298     0.0488
 41 H      0.8857     1.0000     0.1143     0.9747     0.9217     0.0530
 42 H      0.8960     1.0000     0.1040     0.9788     0.9270     0.0518
 43 H      0.8945     1.0000     0.1055     0.9767     0.9265     0.0503
 44 H      0.8862     1.0000     0.1138     0.9749     0.9230     0.0519
 45 C      6.2287     6.0000    -0.2287     3.9912     3.6710     0.3202
 46 C      6.1980     6.0000    -0.1980     3.9592     3.6449     0.3144
 47 C      6.2412     6.0000    -0.2412     3.9906     3.6734     0.3172
 48 C      6.2089     6.0000    -0.2089     3.9686     3.6580     0.3107
 49 C      6.2057     6.0000    -0.2057     3.9779     3.6649     0.3131
 50 H      0.8833     1.0000     0.1167     0.9781     0.9273     0.0508
 51 H      0.8953     1.0000     0.1047     0.9832     0.9329     0.0503
 52 H      0.8994     1.0000     0.1006     0.9920     0.9405     0.0515
 53 H      0.8954     1.0000     0.1046     0.9834     0.9346     0.0489
 54 H      0.8922     1.0000     0.1078     0.9773     0.9241     0.0532
 55 H      0.8832     1.0000     0.1168     0.9771     0.9280     0.0490
 56 H      0.8893     1.0000     0.1107     0.9778     0.9296     0.0482
 57 H      0.8975     1.0000     0.1025     0.9787     0.9277     0.0509
 58 H      0.8869     1.0000     0.1131     0.9807     0.9309     0.0499
 59 H      0.8964     1.0000     0.1036     0.9789     0.9277     0.0512
 60 C      6.2075     6.0000    -0.2075     3.9632     3.6519     0.3114
 61 C      6.2308     6.0000    -0.2308     4.0297     3.7168     0.3128
 62 C      6.1991     6.0000    -0.1991     3.9701     3.6474     0.3228
 63 C      6.2168     6.0000    -0.2168     4.0248     3.7183     0.3065
 64 C      6.2241     6.0000    -0.2241     3.9689     3.6566     0.3122
 65 H      0.9035     1.0000     0.0965     0.9768     0.9246     0.0521
 66 H      0.8808     1.0000     0.1192     0.9753     0.9242     0.0511
 67 H      0.8816     1.0000     0.1184     0.9826     0.9348     0.0478
 68 H      0.8938     1.0000     0.1062     0.9742     0.9233     0.0509
 69 H      0.8876     1.0000     0.1124     0.9793     0.9299     0.0494
 70 H      0.9167     1.0000     0.0833     0.9872     0.9317     0.0555
 71 H      0.8926     1.0000     0.1074     0.9843     0.9344     0.0499
 72 H      0.8822     1.0000     0.1178     0.9772     0.9300     0.0472
 73 H      0.8936     1.0000     0.1064     0.9731     0.9208     0.0524
 74 H      0.8942     1.0000     0.1058     0.9752     0.9237     0.0515
 75 C      6.2015     6.0000    -0.2015     3.9887     3.6803     0.3084
 76 C      6.2081     6.0000    -0.2081     3.9920     3.6810     0.3110
 77 C      6.2263     6.0000    -0.2263     3.9688     3.6536     0.3152
 78 C      6.2112     6.0000    -0.2112     3.9606     3.6461     0.3145
 79 C      6.2362     6.0000    -0.2362     3.9830     3.6643     0.3187
 80 H      0.8871     1.0000     0.1129     0.9784     0.9295     0.0489
 81 H      0.8948     1.0000     0.1052     0.9791     0.9283     0.0508
 82 H      0.8899     1.0000     0.1101     0.9793     0.9290     0.0502
 83 H      0.8934     1.0000     0.1066     0.9808     0.9306     0.0502
 84 H      0.8887     1.0000     0.1113     0.9791     0.9293     0.0498
 85 H      0.8987     1.0000     0.1013     0.9772     0.9246     0.0526
 86 H      0.8963     1.0000     0.1037     0.9799     0.9288     0.0510
 87 H      0.8905     1.0000     0.1095     0.9831     0.9358     0.0473
 88 H      0.8830     1.0000     0.1170     0.9799     0.9314     0.0484
 89 H      0.8944     1.0000     0.1056     0.9809     0.9314     0.0494

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9301 B(  0-C ,  4-C ) :   0.9316 B(  0-C ,  5-H ) :   0.9359 
B(  0-C ,  6-H ) :   0.9453 B(  1-C ,  2-C ) :   0.9098 B(  1-C ,  7-H ) :   0.9410 
B(  1-C ,  8-H ) :   0.9480 B(  2-C ,  3-C ) :   0.9204 B(  2-C ,  9-H ) :   0.9471 
B(  2-C , 10-H ) :   0.9364 B(  3-C ,  4-C ) :   0.9178 B(  3-C , 11-H ) :   0.9345 
B(  3-C , 12-H ) :   0.9352 B(  4-C , 13-H ) :   0.9322 B(  4-C , 14-H ) :   0.9374 
B( 15-C , 16-C ) :   0.9125 B( 15-C , 19-C ) :   0.9043 B( 15-C , 20-H ) :   0.9420 
B( 15-C , 21-H ) :   0.9241 B( 16-C , 17-C ) :   0.9157 B( 16-C , 22-H ) :   0.9266 
B( 16-C , 23-H ) :   0.9484 B( 17-C , 18-C ) :   0.9302 B( 17-C , 24-H ) :   0.9289 
B( 17-C , 25-H ) :   0.9396 B( 18-C , 19-C ) :   0.9124 B( 18-C , 26-H ) :   0.9297 
B( 18-C , 27-H ) :   0.9453 B( 19-C , 28-H ) :   0.9303 B( 19-C , 29-H ) :   0.9415 
B( 30-C , 31-C ) :   0.9077 B( 30-C , 34-C ) :   0.9113 B( 30-C , 35-H ) :   0.9368 
B( 30-C , 36-H ) :   0.9431 B( 31-C , 32-C ) :   0.9140 B( 31-C , 37-H ) :   0.9451 
B( 31-C , 38-H ) :   0.9388 B( 32-C , 33-C ) :   0.9148 B( 32-C , 39-H ) :   0.9543 
B( 32-C , 40-H ) :   0.9356 B( 33-C , 34-C ) :   0.9196 B( 33-C , 41-H ) :   0.9355 
B( 33-C , 42-H ) :   0.9367 B( 34-C , 43-H ) :   0.9487 B( 34-C , 44-H ) :   0.9315 
B( 45-C , 46-C ) :   0.9024 B( 45-C , 49-C ) :   0.9168 B( 45-C , 50-H ) :   0.9353 
B( 45-C , 51-H ) :   0.9393 B( 46-C , 47-C ) :   0.9112 B( 46-C , 52-H ) :   0.9393 
B( 46-C , 53-H ) :   0.9496 B( 47-C , 48-C ) :   0.9118 B( 47-C , 54-H ) :   0.9359 
B( 47-C , 55-H ) :   0.9426 B( 48-C , 49-C ) :   0.9127 B( 48-C , 56-H ) :   0.9418 
B( 48-C , 57-H ) :   0.9412 B( 49-C , 58-H ) :   0.9357 B( 49-C , 59-H ) :   0.9442 
B( 60-C , 61-C ) :   0.9353 B( 60-C , 64-C ) :   0.8976 B( 60-C , 65-H ) :   0.9512 
B( 60-C , 66-H ) :   0.9252 B( 61-C , 62-C ) :   0.9166 B( 61-C , 67-H ) :   0.9337 
B( 61-C , 68-H ) :   0.9431 B( 62-C , 63-C ) :   0.9202 B( 62-C , 69-H ) :   0.9367 
B( 62-C , 70-H ) :   0.9308 B( 63-C , 64-C ) :   0.9290 B( 63-C , 71-H ) :   0.9399 
B( 63-C , 72-H ) :   0.9417 B( 64-C , 73-H ) :   0.9347 B( 64-C , 74-H ) :   0.9508 
B( 75-C , 76-C ) :   0.9270 B( 75-C , 79-C ) :   0.9104 B( 75-C , 80-H ) :   0.9400 
B( 75-C , 81-H ) :   0.9424 B( 76-C , 77-C ) :   0.9127 B( 76-C , 82-H ) :   0.9379 
B( 76-C , 83-H ) :   0.9395 B( 77-C , 78-C ) :   0.9077 B( 77-C , 84-H ) :   0.9410 
B( 77-C , 85-H ) :   0.9383 B( 78-C , 79-C ) :   0.9000 B( 78-C , 86-H ) :   0.9397 
B( 78-C , 87-H ) :   0.9479 B( 79-C , 88-H ) :   0.9410 B( 79-C , 89-H ) :   0.9432 



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

Total time                : 1695.253 sec
Integral trafo            :   16.717 sec (  1.0%)
FC preparation            :   38.897 sec (  2.3%)
I/O of integrals          :    0.613 sec (  0.0%)
K(i,j) Operators          :   99.489 sec (  5.9%)
T(i,j) pair energies      :    8.235 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.840 sec (  0.0%)
Gamma(ia|P)               :   91.732 sec (  5.4%)
Gamma-Trafo               :    6.736 sec (  0.4%)
D(virtual)                :    2.736 sec (  0.2%)
D(internal)               :  262.165 sec ( 15.5%)
W(virtual)                :    5.463 sec (  0.3%)
W(internal)               :  544.271 sec ( 32.1%)
L(virtual)                :   72.885 sec (  4.3%)
L(internal)               :    3.407 sec (  0.2%)
G(D)                      :   18.773 sec (  1.1%)
G(Z)                      :   19.548 sec (  1.2%)
Z-Vector Solution         :   47.923 sec (  2.8%)
3-Index Derivative        :   97.439 sec (  5.7%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   19.473 sec (  1.1%)
Separable Gradient (COSX) :  148.502 sec (  8.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.266743665 Eh
---------------------------------------

The final MP2 gradient
  0:   0.04880741  -0.00048741   0.00643865
  1:  -0.02587135   0.00032519   0.04547310
  2:  -0.00061910   0.01318147   0.00621499
  3:  -0.02968442   0.01301323  -0.02077045
  4:  -0.01816430   0.04070548  -0.03955358
  5:   0.00328139   0.00047684  -0.00973740
  6:  -0.03578158  -0.01955250  -0.03186206
  7:   0.00625069  -0.00491742  -0.01121258
  8:   0.02202325  -0.02505849   0.01064773
  9:  -0.02258508   0.00365690   0.02085976
 10:   0.01193116  -0.00327385   0.00497017
 11:   0.02628769  -0.00167915   0.00018444
 12:  -0.00645307  -0.01205134   0.00427667
 13:   0.00224301   0.00475156   0.01217226
 14:   0.01904894  -0.00855228   0.00139550
 15:  -0.00020632   0.03395915   0.03579799
 16:  -0.02699927  -0.02141648  -0.02299025
 17:   0.03909448   0.02028802  -0.03912143
 18:  -0.03639245  -0.01696865   0.01050644
 19:  -0.00872668  -0.01263904   0.01980120
 20:  -0.01681453  -0.00091654  -0.01135877
 21:   0.00835175  -0.00247687  -0.00258854
 22:  -0.00374499   0.00521698   0.01054003
 23:   0.01477551   0.00380479   0.00118762
 24:   0.00386760   0.01402290   0.00777773
 25:  -0.01486851  -0.01976487  -0.00534744
 26:   0.01908879  -0.00873795  -0.00405355
 27:   0.01535755  -0.01205734   0.01172307
 28:   0.02044046   0.00936199  -0.00874483
 29:  -0.01184267   0.00756543  -0.00230114
 30:   0.00683714   0.02416442  -0.01962926
 31:  -0.01218450  -0.00395109  -0.00218558
 32:   0.00081057   0.02530381   0.01147472
 33:   0.00497586   0.00706041   0.02508146
 34:   0.01502486   0.01411579  -0.01032931
 35:   0.00033652  -0.00631907   0.01064167
 36:  -0.00548030  -0.01026981  -0.00645262
 37:  -0.00441207   0.00782984  -0.00240181
 38:   0.01623966  -0.00093160   0.00356852
 39:  -0.03340803  -0.02693035  -0.00611995
 40:   0.00937353  -0.01023712   0.00181417
 41:   0.02434097  -0.01059304  -0.01390621
 42:  -0.00474078   0.00026766   0.00206763
 43:  -0.01328009   0.00647298  -0.00002292
 44:  -0.00480245  -0.01633904   0.00577181
 45:   0.01558683  -0.02374515   0.01214017
 46:  -0.00066447   0.01877839   0.01612743
 47:  -0.02028931   0.00945230   0.03617586
 48:   0.01179819  -0.01130411  -0.03168710
 49:  -0.00220442  -0.00590238  -0.01132963
 50:  -0.00113442  -0.00101529   0.01442570
 51:  -0.00562138   0.01066924   0.00294333
 52:  -0.00078053  -0.00091621  -0.00190203
 53:  -0.00360473  -0.01708070  -0.03401775
 54:  -0.00020890   0.00197312  -0.02237726
 55:   0.00912644  -0.00213645  -0.00272113
 56:  -0.00807358   0.00271393   0.02448812
 57:   0.00891128  -0.00016932   0.00676139
 58:  -0.00423765   0.00957810  -0.00419081
 59:   0.00092219   0.00901105  -0.00464887
 60:  -0.02012809   0.00427400  -0.03437752
 61:   0.00370362   0.03296451   0.01721221
 62:   0.03561644  -0.01129411  -0.03191064
 63:  -0.01762110  -0.04563718   0.00508005
 64:  -0.02579064   0.04273070   0.02817651
 65:  -0.00568271  -0.00798259  -0.03310640
 66:   0.01767125  -0.00898887   0.00721749
 67:  -0.01303285  -0.02875757   0.00351052
 68:   0.00234116   0.00440034   0.00145983
 69:  -0.00780539  -0.00634050   0.00987352
 70:  -0.01537381   0.01227784   0.01901602
 71:   0.00159780   0.00430752   0.00994328
 72:   0.02836151   0.01435467  -0.00902173
 73:   0.00984079  -0.00507181  -0.00248036
 74:   0.00499206  -0.00067250   0.00918876
 75:   0.01479107   0.02491091   0.02360648
 76:  -0.00681291   0.01483484  -0.02322436
 77:  -0.02086908  -0.01624844  -0.00320844
 78:   0.04290681  -0.03726737   0.03098177
 79:  -0.00207827   0.01638177  -0.05923050
 80:  -0.00790640  -0.01148784   0.00004244
 81:   0.00157585  -0.00624865   0.00207167
 82:  -0.00263976  -0.00379072  -0.00170769
 83:   0.00265380  -0.01062143  -0.00669275
 84:   0.00601368   0.00104798  -0.00622564
 85:   0.01230163  -0.00845187   0.00268327
 86:   0.00016073   0.00376200   0.01049399
 87:  -0.03606290   0.02914373   0.00256874
 88:   0.01746171   0.00544831   0.01960698
 89:  -0.02143473  -0.00116415   0.00856916

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.278980
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1569.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.266743664735
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.208948, 30.491244 41.912919)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04812       0.84316      -0.20078
Nuclear contribution   :     -0.12853      -0.80334       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.08041       0.03983       0.03219
                        -----------------------------------------
Magnitude (a.u.)       :      0.09534
Magnitude (Debye)      :      0.24232



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002440     0.001709     0.001421 
Rotational constants in MHz :    73.138323    51.248456    42.601505 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.075710     0.057166    -0.009428 
x,y,z [Debye]:     0.192439     0.145303    -0.023965 

 

                         *** 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  = (36.208948, 30.491244 41.912919)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04773       0.84268      -0.20072
Nuclear contribution   :     -0.12853      -0.80334       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.08081       0.03934       0.03225
                        -----------------------------------------
Magnitude (a.u.)       :      0.09549
Magnitude (Debye)      :      0.24270



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002440     0.001709     0.001421 
Rotational constants in MHz :    73.138323    51.248456    42.601505 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.075656     0.057564    -0.008946 
x,y,z [Debye]:     0.192302     0.146317    -0.022738 

 

                           *** 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  = (36.208948, 30.491244 41.912919)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05355       0.81692      -0.19706
Nuclear contribution   :     -0.12853      -0.80334       0.23297
                        -----------------------------------------
Total Dipole Moment    :     -0.07498       0.01358       0.03591
                        -----------------------------------------
Magnitude (a.u.)       :      0.08424
Magnitude (Debye)      :      0.21413



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002440     0.001709     0.001421 
Rotational constants in MHz :    73.138323    51.248456    42.601505 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.063145     0.053896     0.014312 
x,y,z [Debye]:     0.160501     0.136993     0.036377 

 

Timings for individual modules:

Sum of individual times         ...     1909.887 sec (=  31.831 min)
GTO integral calculation        ...        5.355 sec (=   0.089 min)   0.3 %
SCF iterations                  ...      205.820 sec (=   3.430 min)  10.8 %
MP2 module                      ...     1698.712 sec (=  28.312 min)  88.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 31 minutes 55 seconds 631 msec
