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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.07  17.26  19.57  #1
| 14>   C  18.1  17.9  18.65  #2
| 15>   C  18.87  18.21  17.3  #3
| 16>   C  20.16  17.34  17.42  #4
| 17>   C  20.16  16.59  18.77  #5
| 18>   H  18.5  16.61  20.24  #6
| 19>   H  19.48  18.05  20.2  #7
| 20>   H  17.7  18.82  19.05  #8
| 21>   H  17.22  17.27  18.41  #9
| 22>   H  19.2  19.28  17.29  #10
| 23>   H  18.19  17.95  16.44  #11
| 24>   H  21.03  17.97  17.37  #12
| 25>   H  20.22  16.64  16.54  #13
| 26>   H  21.07  16.7  19.32  #14
| 27>   H  19.86  15.56  18.69  #15
| 28>   C  21.24  21.14  16.14  #16
| 29>   C  20.45  20.25  15.17  #17
| 30>   C  19.16  20.91  14.85  #18
| 31>   C  18.88  22.02  15.94  #19
| 32>   C  20.14  22.02  16.87  #20
| 33>   H  22.04  21.72  15.63  #21
| 34>   H  21.76  20.59  16.91  #22
| 35>   H  20.39  19.22  15.57  #23
| 36>   H  21.07  20.14  14.3  #24
| 37>   H  18.39  20.19  14.77  #25
| 38>   H  19.21  21.44  13.82  #26
| 39>   H  17.9  21.87  16.41  #27
| 40>   H  18.86  22.96  15.38  #28
| 41>   H  19.98  21.73  17.85  #29
| 42>   H  20.51  23.02  17.1  #30
| 43>   C  21.68  21.96  22.33  #31
| 44>   C  21.32  20.57  21.6  #32
| 45>   C  21.96  20.65  20.16  #33
| 46>   C  22.45  22.06  19.92  #34
| 47>   C  22.27  22.87  21.25  #35
| 48>   H  22.4  21.75  23.13  #36
| 49>   H  20.83  22.53  22.79  #37
| 50>   H  20.27  20.31  21.57  #38
| 51>   H  21.81  19.82  22.19  #39
| 52>   H  21.13  20.43  19.41  #40
| 53>   H  22.72  19.87  19.99  #41
| 54>   H  21.98  22.49  19.02  #42
| 55>   H  23.51  21.96  19.65  #43
| 56>   H  21.53  23.65  21.03  #44
| 57>   H  23.21  23.39  21.62  #45
| 58>   C  23.14  16.7  11.71  #46
| 59>   C  24.16  16.9  12.9  #47
| 60>   C  24.2  18.44  13.09  #48
| 61>   C  23.62  19.15  11.82  #49
| 62>   C  23  18  10.94  #50
| 63>   H  22.22  16.3  12.07  #51
| 64>   H  23.53  15.95  11  #52
| 65>   H  25.11  16.62  12.53  #53
| 66>   H  23.9  16.39  13.83  #54
| 67>   H  25.24  18.86  13.35  #55
| 68>   H  23.66  18.67  14.01  #56
| 69>   H  24.34  19.67  11.18  #57
| 70>   H  22.94  20.02  12.06  #58
| 71>   H  23.48  18.05  9.93  #59
| 72>   H  21.97  18.2  10.75  #60
| 73>   C  20.74  26.34  16.69  #61
| 74>   C  20.79  25.98  18.18  #62
| 75>   C  19.4  26.32  18.82  #63
| 76>   C  18.67  27.18  17.77  #64
| 77>   C  19.41  27.04  16.41  #65
| 78>   H  20.66  25.41  16.2  #66
| 79>   H  21.64  26.92  16.29  #67
| 80>   H  21.55  26.63  18.7  #68
| 81>   H  21.03  24.94  18.27  #69
| 82>   H  19.59  26.84  19.74  #70
| 83>   H  18.79  25.54  19.23  #71
| 84>   H  18.67  28.26  18.03  #72
| 85>   H  17.58  27  17.75  #73
| 86>   H  19.65  28  15.98  #74
| 87>   H  18.78  26.51  15.71  #75
| 88>   C  18.03  17.12  12.82  #76
| 89>   C  17.99  15.92  11.87  #77
| 90>   C  17.17  16.28  10.65  #78
| 91>   C  16.74  17.75  10.87  #79
| 92>   C  17.07  18.16  12.38  #80
| 93>   H  19.05  17.53  12.93  #81
| 94>   H  17.83  16.77  13.85  #82
| 95>   H  17.56  15.03  12.35  #83
| 96>   H  19.02  15.51  11.59  #84
| 97>   H  16.27  15.63  10.46  #85
| 98>   H  17.8  16.18  9.76  #86
| 99>   H  15.64  17.91  10.64  #87
|100>   H  17.26  18.33  10.1  #88
|101>   H  16.21  18.1  13.08  #89
|102>   H  17.61  19.04  12.51  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.070000   17.260000   19.570000
  C     18.100000   17.900000   18.650000
  C     18.870000   18.210000   17.300000
  C     20.160000   17.340000   17.420000
  C     20.160000   16.590000   18.770000
  H     18.500000   16.610000   20.240000
  H     19.480000   18.050000   20.200000
  H     17.700000   18.820000   19.050000
  H     17.220000   17.270000   18.410000
  H     19.200000   19.280000   17.290000
  H     18.190000   17.950000   16.440000
  H     21.030000   17.970000   17.370000
  H     20.220000   16.640000   16.540000
  H     21.070000   16.700000   19.320000
  H     19.860000   15.560000   18.690000
  C     21.240000   21.140000   16.140000
  C     20.450000   20.250000   15.170000
  C     19.160000   20.910000   14.850000
  C     18.880000   22.020000   15.940000
  C     20.140000   22.020000   16.870000
  H     22.040000   21.720000   15.630000
  H     21.760000   20.590000   16.910000
  H     20.390000   19.220000   15.570000
  H     21.070000   20.140000   14.300000
  H     18.390000   20.190000   14.770000
  H     19.210000   21.440000   13.820000
  H     17.900000   21.870000   16.410000
  H     18.860000   22.960000   15.380000
  H     19.980000   21.730000   17.850000
  H     20.510000   23.020000   17.100000
  C     21.680000   21.960000   22.330000
  C     21.320000   20.570000   21.600000
  C     21.960000   20.650000   20.160000
  C     22.450000   22.060000   19.920000
  C     22.270000   22.870000   21.250000
  H     22.400000   21.750000   23.130000
  H     20.830000   22.530000   22.790000
  H     20.270000   20.310000   21.570000
  H     21.810000   19.820000   22.190000
  H     21.130000   20.430000   19.410000
  H     22.720000   19.870000   19.990000
  H     21.980000   22.490000   19.020000
  H     23.510000   21.960000   19.650000
  H     21.530000   23.650000   21.030000
  H     23.210000   23.390000   21.620000
  C     23.140000   16.700000   11.710000
  C     24.160000   16.900000   12.900000
  C     24.200000   18.440000   13.090000
  C     23.620000   19.150000   11.820000
  C     23.000000   18.000000   10.940000
  H     22.220000   16.300000   12.070000
  H     23.530000   15.950000   11.000000
  H     25.110000   16.620000   12.530000
  H     23.900000   16.390000   13.830000
  H     25.240000   18.860000   13.350000
  H     23.660000   18.670000   14.010000
  H     24.340000   19.670000   11.180000
  H     22.940000   20.020000   12.060000
  H     23.480000   18.050000    9.930000
  H     21.970000   18.200000   10.750000
  C     20.740000   26.340000   16.690000
  C     20.790000   25.980000   18.180000
  C     19.400000   26.320000   18.820000
  C     18.670000   27.180000   17.770000
  C     19.410000   27.040000   16.410000
  H     20.660000   25.410000   16.200000
  H     21.640000   26.920000   16.290000
  H     21.550000   26.630000   18.700000
  H     21.030000   24.940000   18.270000
  H     19.590000   26.840000   19.740000
  H     18.790000   25.540000   19.230000
  H     18.670000   28.260000   18.030000
  H     17.580000   27.000000   17.750000
  H     19.650000   28.000000   15.980000
  H     18.780000   26.510000   15.710000
  C     18.030000   17.120000   12.820000
  C     17.990000   15.920000   11.870000
  C     17.170000   16.280000   10.650000
  C     16.740000   17.750000   10.870000
  C     17.070000   18.160000   12.380000
  H     19.050000   17.530000   12.930000
  H     17.830000   16.770000   13.850000
  H     17.560000   15.030000   12.350000
  H     19.020000   15.510000   11.590000
  H     16.270000   15.630000   10.460000
  H     17.800000   16.180000    9.760000
  H     15.640000   17.910000   10.640000
  H     17.260000   18.330000   10.100000
  H     16.210000   18.100000   13.080000
  H     17.610000   19.040000   12.510000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.037077   32.616673   36.981940
   1 C     6.0000    0    12.011   34.204043   33.826098   35.243392
   2 C     6.0000    0    12.011   35.659132   34.411913   32.692262
   3 C     6.0000    0    12.011   38.096879   32.767851   32.919029
   4 C     6.0000    0    12.011   38.096879   31.350557   35.470160
   5 H     1.0000    0     1.008   34.959933   31.388351   38.248057
   6 H     1.0000    0     1.008   36.811865   34.109557   38.172468
   7 H     1.0000    0     1.008   33.448153   35.564646   35.999283
   8 H     1.0000    0     1.008   32.541084   32.635570   34.789858
   9 H     1.0000    0     1.008   36.282742   36.433920   32.673365
  10 H     1.0000    0     1.008   34.374118   33.920584   31.067098
  11 H     1.0000    0     1.008   39.740941   33.958379   32.824543
  12 H     1.0000    0     1.008   38.210262   31.445043   31.256070
  13 H     1.0000    0     1.008   39.816530   31.558426   36.509509
  14 H     1.0000    0     1.008   37.529961   29.404139   35.318981
  15 C     6.0000    0    12.011   40.137783   39.948810   30.500180
  16 C     6.0000    0    12.011   38.644899   38.266954   28.667145
  17 C     6.0000    0    12.011   36.207153   39.514173   28.062433
  18 C     6.0000    0    12.011   35.678029   41.611769   30.122235
  19 C     6.0000    0    12.011   38.059084   41.611769   31.879680
  20 H     1.0000    0     1.008   41.649564   41.044852   29.536419
  21 H     1.0000    0     1.008   41.120441   38.909461   31.955269
  22 H     1.0000    0     1.008   38.531516   36.320536   29.423036
  23 H     1.0000    0     1.008   39.816530   38.059084   27.023084
  24 H     1.0000    0     1.008   34.752064   38.153571   27.911255
  25 H     1.0000    0     1.008   36.301639   40.515728   26.116015
  26 H     1.0000    0     1.008   33.826098   41.328311   31.010406
  27 H     1.0000    0     1.008   35.640235   43.388112   29.063988
  28 H     1.0000    0     1.008   37.756728   41.063749   33.731611
  29 H     1.0000    0     1.008   38.758283   43.501496   32.314317
  30 C     6.0000    0    12.011   40.969263   41.498386   42.197585
  31 C     6.0000    0    12.011   40.288961   38.871667   40.818084
  32 C     6.0000    0    12.011   41.498386   39.022845   38.096879
  33 C     6.0000    0    12.011   42.424352   41.687359   37.643345
  34 C     6.0000    0    12.011   42.084201   43.218037   40.156680
  35 H     1.0000    0     1.008   42.329865   41.101543   43.709365
  36 H     1.0000    0     1.008   39.362995   42.575530   43.066859
  37 H     1.0000    0     1.008   38.304749   38.380338   40.761393
  38 H     1.0000    0     1.008   41.214927   37.454372   41.933023
  39 H     1.0000    0     1.008   39.929913   38.607105   36.679584
  40 H     1.0000    0     1.008   42.934578   37.548858   37.775625
  41 H     1.0000    0     1.008   41.536180   42.499941   35.942591
  42 H     1.0000    0     1.008   44.427461   41.498386   37.133119
  43 H     1.0000    0     1.008   40.685804   44.692023   39.740941
  44 H     1.0000    0     1.008   43.860544   44.200694   40.855879
  45 C     6.0000    0    12.011   43.728263   31.558426   22.128693
  46 C     6.0000    0    12.011   45.655783   31.936372   24.377467
  47 C     6.0000    0    12.011   45.731372   34.846550   24.736515
  48 C     6.0000    0    12.011   44.635331   36.188255   22.336563
  49 C     6.0000    0    12.011   43.463701   34.015070   20.673604
  50 H     1.0000    0     1.008   41.989715   30.802536   22.808994
  51 H     1.0000    0     1.008   44.465256   30.141132   20.786987
  52 H     1.0000    0     1.008   47.451023   31.407248   23.678268
  53 H     1.0000    0     1.008   45.164455   30.972611   26.134912
  54 H     1.0000    0     1.008   47.696688   35.640235   25.227844
  55 H     1.0000    0     1.008   44.710920   35.281187   26.475063
  56 H     1.0000    0     1.008   45.995934   37.170913   21.127138
  57 H     1.0000    0     1.008   43.350318   37.832317   22.790097
  58 H     1.0000    0     1.008   44.370770   34.109557   18.764981
  59 H     1.0000    0     1.008   41.517283   34.393016   20.314556
  60 C     6.0000    0    12.011   39.192920   49.775386   31.539529
  61 C     6.0000    0    12.011   39.287406   49.095085   34.355221
  62 C     6.0000    0    12.011   36.660687   49.737592   35.564646
  63 C     6.0000    0    12.011   35.281187   51.362756   33.580433
  64 C     6.0000    0    12.011   36.679584   51.098195   31.010406
  65 H     1.0000    0     1.008   39.041742   48.017941   30.613563
  66 H     1.0000    0     1.008   40.893674   50.871428   30.783639
  67 H     1.0000    0     1.008   40.723598   50.323407   35.337879
  68 H     1.0000    0     1.008   39.740941   47.129770   34.525296
  69 H     1.0000    0     1.008   37.019735   50.720249   37.303194
  70 H     1.0000    0     1.008   35.507954   48.263605   36.339434
  71 H     1.0000    0     1.008   35.281187   53.403661   34.071762
  72 H     1.0000    0     1.008   33.221385   51.022606   33.542639
  73 H     1.0000    0     1.008   37.133119   52.912332   30.197824
  74 H     1.0000    0     1.008   35.489057   50.096640   29.687598
  75 C     6.0000    0    12.011   34.071762   32.352111   24.226289
  76 C     6.0000    0    12.011   33.996173   30.084440   22.431049
  77 C     6.0000    0    12.011   32.446598   30.764741   20.125583
  78 C     6.0000    0    12.011   31.634015   33.542639   20.541323
  79 C     6.0000    0    12.011   32.257625   34.317427   23.394810
  80 H     1.0000    0     1.008   35.999283   33.126899   24.434159
  81 H     1.0000    0     1.008   33.693817   31.690707   26.172707
  82 H     1.0000    0     1.008   33.183591   28.402584   23.338118
  83 H     1.0000    0     1.008   35.942591   29.309652   21.901926
  84 H     1.0000    0     1.008   30.745844   29.536419   19.766535
  85 H     1.0000    0     1.008   33.637125   30.575769   18.443727
  86 H     1.0000    0     1.008   29.555317   33.844995   20.106686
  87 H     1.0000    0     1.008   32.616673   34.638680   19.086234
  88 H     1.0000    0     1.008   30.632461   34.204043   24.717618
  89 H     1.0000    0     1.008   33.278077   35.980386   23.640474

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.482194319244     0.00000000     0.00000000
 C      2   1   0     1.584771276872   107.17191034     0.00000000
 C      3   2   1     1.560576816437   103.12511131    15.53841850
 C      1   2   3     1.508973160795   109.59542859   334.84931916
 H      1   2   3     1.093754999989   107.20409534   208.25168288
 H      1   2   3     1.090458619114   106.96841703    95.12237846
 H      2   1   3     1.080000000000   112.35332003   240.05282282
 H      2   1   3     1.108557621416   114.11043352   119.77340177
 H      3   2   1     1.119776763467   109.73752572   261.97330467
 H      3   2   1     1.126765281680   108.16873909   138.22536402
 H      4   3   2     1.075313907657   109.79131004   239.11118451
 H      4   3   2     1.126055060821   109.29960517   122.58119379
 H      5   1   2     1.068971468282   107.24493561   144.51377684
 H      5   1   2     1.075778787670   105.25423724   263.90395828
 C     10   3   2     2.990601946097   143.01206031   154.44829468
 C     16  10   3     1.535284989831    62.05714046    52.21733136
 C     17  16  10     1.483947438422   109.00967813    84.44783158
 C     18  17  16     1.580696049214   108.51823795   342.50802869
 C     19  18  17     1.566045976337   105.48478956     3.31645854
 H     16  10   3     1.111980215651   172.53437588     7.68899243
 H     16  10   3     1.079722186491    74.78002884   284.10617810
 H     17  16  10     1.106571281030   109.82213091   315.81927682
 H     17  16  10     1.073964617667   105.91028329   204.98672122
 H     18  17  16     1.057213318115   110.27704110   217.40564692
 H     18  17  16     1.159439519768   110.93976500   100.28637346
 H     19  18  17     1.097178198836   110.95331701   234.85838824
 H     19  18  17     1.094349121624   104.68770879   117.79636967
 H     20  19  18     1.034456378974   115.98567753   244.94710862
 H     20  19  18     1.090779537762   113.46169303   134.78934735
 C     29  20  19     4.797217943767   144.73211776   201.78117670
 C     31  29  20     1.610776210403    57.05708633   233.07070541
 C     32  31  29     1.577846633865   106.21239491    46.54066626
 C     33  32  31     1.511886239107   108.88190084   350.32230926
 C     31  29  20     1.530555454729    60.40558887    11.74323770
 H     31  29  20     1.096585609973   154.79495735   292.84414379
 H     31  29  20     1.122051692214    97.97602251   115.90869357
 H     32  31  29     1.082127534074   115.89729471   280.97684303
 H     32  31  29     1.072706856508   104.59491857   163.58299809
 H     33  32  31     1.140087715924   107.17518362   233.56089869
 H     33  32  31     1.102225022398   112.61626795   118.21674546
 H     34  33  32     1.102633211907   110.80061821   237.37519352
 H     34  33  32     1.098407938791   105.47872723   125.13498266
 H     35  31  29     1.097451593466   107.70402703    73.02093064
 H     35  31  29     1.136177802987   111.17671210   190.34204914
 C     24  17  16     4.777719121087   139.73059420   121.82331871
 C     46  24  17     1.580031645253    77.30705996   277.53997454
 C     47  46  24     1.552191998433   103.55700427   319.21109700
 C     48  47  46     1.566333297865   109.93389411   342.63669118
 C     46  24  17     1.517399090549    67.55852181   159.98066158
 H     46  24  17     1.065833007558    73.32950413    33.79224327
 H     46  24  17     1.103947462518   172.25205945   116.20909648
 H     47  46  24     1.057260611202   106.43744148   207.24531519
 H     47  46  24     1.092062269287   115.37704466    81.23023531
 H     48  47  46     1.151347037170   114.38367503   217.48428604
 H     48  47  46     1.091283647820   107.43049636   107.05059756
 H     49  48  47     1.094714574672   116.47424044   251.66763162
 H     49  48  47     1.130000000000   113.55406949   137.77176465
 H     50  46  24     1.119374825516   117.16593378   173.51304737
 H     50  46  24     1.066302021005   109.89111027   292.10684055
 C     30  20  19     3.353117951996   154.85096047   345.73468201
 C     61  30  20     1.533688364695    69.57598496   142.65206519
 C     62  61  30     1.567577749268   108.47094763   256.03088729
 C     63  62  61     1.541103500742   105.24187086   346.99363735
 C     61  30  20     1.528823076749   114.58659871    41.24275234
 H     61  30  20     1.054229576515    34.73253287   321.15251447
 H     61  30  20     1.142978564978   126.81525381   250.04956807
 H     62  61  30     1.127164584256   109.56124913   140.12096656
 H     62  61  30     1.071120908208   108.47215389    17.92806405
 H     63  62  61     1.073731810090   107.33462551   225.89753519
 H     63  62  61     1.071727577326   120.20072167   116.40635715
 H     64  63  62     1.110855526160   112.52418814   256.65412256
 H     64  63  62     1.104943437466   112.87396696   145.18326617
 H     65  61  30     1.078934659745   106.67094552   198.60092279
 H     65  61  30     1.080647953776   113.65585456   317.42214068
 C     25  18  17     3.654722971718   133.17217766   306.82466925
 C     76  25  18     1.531045394494   172.75729829   329.19360352
 C     77  76  25     1.513406752991   109.14201089   290.45599550
 C     78  77  76     1.547320264199   105.18542334     1.35270267
 C     76  25  18     1.482160585092    68.45560561   246.76702677
 H     76  25  18     1.104807675571    62.88379957    16.98068601
 H     76  25  18     1.106074138564    77.68771071   126.38040103
 H     77  76  81     1.098817546274   111.96270422   123.76487676
 H     77  76  81     1.143415934820   114.17057435    11.38249091
 H     78  77  76     1.126321446125   115.57295135   239.20184400
 H     78  77  76     1.094988584415   108.76907414   120.60360045
 H     79  78  77     1.135121138910   111.98742259   225.80266671
 H     79  78  77     1.095308175812   105.73471215   113.09679684
 H     80  76  25     1.110495384952   106.05503456   277.26906848
 H     80  76  25     1.040624812312   102.71961671    34.55249330

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.800941340626     0.00000000     0.00000000
 C      2   1   0     2.994783698194   107.17191034     0.00000000
 C      3   2   1     2.949062794012   103.12511131    15.53841850
 C      1   2   3     2.851546017340   109.59542859   334.84931916
 H      1   2   3     2.066897407585   107.20409534   208.25168288
 H      1   2   3     2.060668150499   106.96841703    95.12237846
 H      2   1   3     2.040904224635   112.35332003   240.05282282
 H      2   1   3     2.094870308148   114.11043352   119.77340177
 H      3   2   1     2.116071414081   109.73752572   261.97330467
 H      3   2   1     2.129277799586   108.16873909   138.22536402
 H      4   3   2     2.032048793468   109.79131004   239.11118451
 H      4   3   2     2.127935676667   109.29960517   122.58119379
 H      5   1   2     2.020063320028   107.24493561   144.51377684
 H      5   1   2     2.032927289377   105.25423724   263.90395828
 C     10   3   2     5.651418653696   143.01206031   154.44829468
 C     16  10   3     2.901268168300    62.05714046    52.21733136
 C     17  16  10     2.804254255752   109.00967813    84.44783158
 C     18  17  16     2.987082633985   108.51823795   342.50802869
 C     19  18  17     2.959398008405   105.48478956     3.31645854
 H     16  10   3     2.101338073920   172.53437588     7.68899243
 H     16  10   3     2.040379233186    74.78002884   284.10617810
 H     17  16  10     2.091116668809   109.82213091   315.81927682
 H     17  16  10     2.029499004912   105.91028329   204.98672122
 H     18  17  16     1.997843636372   110.27704110   217.40564692
 H     18  17  16     2.191023161207   110.93976500   100.28637346
 H     19  18  17     2.073366315908   110.95331701   234.85838824
 H     19  18  17     2.068020134767   104.68770879   117.79636967
 H     20  19  18     1.954839253749   115.98567753   244.94710862
 H     20  19  18     2.061274598855   113.46169303   134.78934735
 C     29  20  19     9.065428118452   144.73211776   201.78117670
 C     31  29  20     3.043925900697    57.05708633   233.07070541
 C     32  31  29     2.981698019335   106.21239491    46.54066626
 C     33  32  31     2.857050937556   108.88190084   350.32230926
 C     31  29  20     2.892330642217    60.40558887    11.74323770
 H     31  29  20     2.072246485248   154.79495735   292.84414379
 H     31  29  20     2.120370406387    97.97602251   115.90869357
 H     32  31  29     2.044924681374   115.89729471   280.97684303
 H     32  31  29     2.027122180780   104.59491857   163.58299809
 H     33  32  31     2.154453551744   107.17518362   233.56089869
 H     33  32  31     2.082903430287   112.61626795   118.21674546
 H     34  33  32     2.083674796670   110.80061821   237.37519352
 H     34  33  32     2.075690187641   105.47872723   125.13498266
 H     35  31  29     2.073882956885   107.70402703    73.02093064
 H     35  31  29     2.147064887085   111.17671210   190.34204914
 C     24  17  16     9.028580683653   139.73059420   121.82331871
 C     46  24  17     2.985827092457    77.30705996   277.53997454
 C     47  46  24     2.933217784303   103.55700427   319.21109700
 C     48  47  46     2.959940967406   109.93389411   342.63669118
 C     46  24  17     2.867468716999    67.55852181   159.98066158
 H     46  24  17     2.014132488778    73.32950413    33.79224327
 H     46  24  17     2.086158370396   172.25205945   116.20909648
 H     47  46  24     1.997933007355   106.43744148   207.24531519
 H     47  46  24     2.063698610141   115.37704466    81.23023531
 H     48  47  46     2.175730585353   114.38367503   217.48428604
 H     48  47  46     2.062227228807   107.43049636   107.05059756
 H     49  48  47     2.068710740943   116.47424044   251.66763162
 H     49  48  47     2.135390531331   113.55406949   137.77176465
 H     50  46  24     2.115311861432   117.16593378   173.51304737
 H     50  46  24     2.015018795747   109.89111027   292.10684055
 C     30  20  19     6.336474624008   154.85096047   345.73468201
 C     61  30  20     2.898250984055    69.57598496   142.65206519
 C     62  61  30     2.962292639745   108.47094763   256.03088729
 C     63  62  61     2.912263560430   105.24187086   346.99363735
 C     61  30  20     2.889056922274   114.58659871    41.24275234
 H     61  30  20     1.992205181894    34.73253287   321.15251447
 H     61  30  20     2.159916464751   126.81525381   250.04956807
 H     62  61  30     2.130032372098   109.56124913   140.12096656
 H     62  61  30     2.024125172830   108.47215389    17.92806405
 H     63  62  61     2.029059062350   107.33462551   225.89753519
 H     63  62  61     2.025271611316   120.20072167   116.40635715
 H     64  63  62     2.099212718795   112.52418814   256.65412256
 H     64  63  62     2.088040490285   112.87396696   145.18326617
 H     65  61  30     2.038891023314   106.67094552   198.60092279
 H     65  61  30     2.042128679819   113.65585456   317.42214068
 C     25  18  17     6.906425511897   133.17217766   306.82466925
 C     76  25  18     2.893256494194   172.75729829   329.19360352
 C     77  76  25     2.859924292381   109.14201089   290.45599550
 C     78  77  76     2.924011540802   105.18542334     1.35270267
 C     76  25  18     2.800877592316    68.45560561   246.76702677
 H     76  25  18     2.087783937483    62.88379957    16.98068601
 H     76  25  18     2.090177205699    77.68771071   126.38040103
 H     77  76  81     2.076464233606   111.96270422   123.76487676
 H     77  76  81     2.160742973971   114.17057435    11.38249091
 H     78  77  76     2.128439071937   115.57295135   239.20184400
 H     78  77  76     2.069228544315   108.76907414   120.60360045
 H     79  78  77     2.145068081364   111.98742259   225.80266671
 H     79  78  77     2.069832484529   105.73471215   113.09679684
 H     80  76  25     2.098532150543   106.05503456   277.26906848
 H     80  76  25     1.966495903433   102.71961671    34.55249330

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     80175
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    145593
          la=0 lb=0:  28151 shell pairs
          la=1 lb=0:  25313 shell pairs
          la=1 lb=1:   5772 shell pairs
          la=2 lb=0:   9258 shell pairs
          la=2 lb=1:   4115 shell pairs
          la=2 lb=2:    766 shell pairs
          la=3 lb=0:   4215 shell pairs
          la=3 lb=1:   1825 shell pairs
          la=3 lb=2:    622 shell pairs
          la=3 lb=3:    138 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=   2908.628613461746 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 116.0 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2908.6286134617 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                        ... 6.425e-05
Time for diagonalization                   ...    0.246 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.227 sec
Total time needed                          ...    0.484 sec

Time for model grid setup =    0.869 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 (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46885
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95400
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205750
Total number of batches                      ...     3263
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2286
UseSFitting                                  ... on

Time for X-Grid setup             =    4.257 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4646206329   0.000000000000 0.03529055  0.00041654  0.2189288 0.7000
  1  -1170.0955635997  -0.630942966809 0.02748576  0.00033372  0.1628146 0.7000
                               ***Turning on DIIS***
  2  -1170.4680087343  -0.372445134616 0.01987787  0.00022299  0.1208870 0.7000
  3  -1174.8185123527  -4.350503618458 0.04906595  0.00048320  0.0891898 0.0000
  4  -1171.0200232146   3.798489138115 0.00551982  0.00008618  0.0080984 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  -1171.25921580  -0.2391925839  0.000879  0.000879  0.002616  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23076992   0.0284458795  0.000365  0.000452  0.002316  0.000035
  7  -1171.23089853  -0.0001286063  0.000129  0.000253  0.000957  0.000015
  8  -1171.23091829  -0.0000197645  0.000050  0.000043  0.000254  0.000004
  9  -1171.23091953  -0.0000012406  0.000012  0.000011  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.368707959 Eh
New exchange energy                            =   -177.368627292 Eh
Exchange energy change after final integration =      0.000080668 Eh
Total energy after final integration           =  -1171.230838844 Eh
Final COS-X integration done in                =    48.881 sec

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

Total Energy       :        -1171.23083884 Eh          -31870.81141 eV

Components:
Nuclear Repulsion  :         2908.62861346 Eh           79147.80837 eV
Electronic Energy  :        -4079.85945231 Eh         -111018.61977 eV
One Electron Energy:        -7370.11992863 Eh         -200551.15908 eV
Two Electron Energy:         3290.26047633 Eh           89532.53931 eV
Max COSX asymmetry :            0.00000548 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2341.13485705 Eh          -63705.51819 eV
Kinetic Energy     :         1169.90401820 Eh           31834.70678 eV
Virial Ratio       :            2.00113413


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

  Last Energy change         ...    1.8879e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0368e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1551e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1342e-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     -11.221523      -305.3532 
   1   2.0000     -11.220286      -305.3195 
   2   2.0000     -11.220091      -305.3142 
   3   2.0000     -11.219143      -305.2884 
   4   2.0000     -11.219052      -305.2859 
   5   2.0000     -11.218477      -305.2703 
   6   2.0000     -11.218131      -305.2609 
   7   2.0000     -11.217695      -305.2490 
   8   2.0000     -11.216805      -305.2248 
   9   2.0000     -11.214723      -305.1681 
  10   2.0000     -11.213645      -305.1388 
  11   2.0000     -11.213591      -305.1373 
  12   2.0000     -11.213238      -305.1277 
  13   2.0000     -11.212834      -305.1167 
  14   2.0000     -11.212655      -305.1119 
  15   2.0000     -11.212134      -305.0977 
  16   2.0000     -11.211901      -305.0913 
  17   2.0000     -11.211706      -305.0860 
  18   2.0000     -11.211640      -305.0842 
  19   2.0000     -11.210304      -305.0479 
  20   2.0000     -11.209515      -305.0264 
  21   2.0000     -11.209048      -305.0137 
  22   2.0000     -11.207669      -304.9762 
  23   2.0000     -11.207186      -304.9630 
  24   2.0000     -11.206149      -304.9348 
  25   2.0000     -11.205678      -304.9220 
  26   2.0000     -11.205604      -304.9200 
  27   2.0000     -11.205482      -304.9167 
  28   2.0000     -11.200845      -304.7905 
  29   2.0000     -11.200710      -304.7868 
  30   2.0000      -1.112984       -30.2858 
  31   2.0000      -1.110040       -30.2057 
  32   2.0000      -1.103380       -30.0245 
  33   2.0000      -1.102641       -30.0044 
  34   2.0000      -1.096919       -29.8487 
  35   2.0000      -1.096450       -29.8359 
  36   2.0000      -0.974797       -26.5256 
  37   2.0000      -0.966508       -26.3000 
  38   2.0000      -0.963219       -26.2105 
  39   2.0000      -0.962776       -26.1985 
  40   2.0000      -0.960751       -26.1434 
  41   2.0000      -0.959509       -26.1096 
  42   2.0000      -0.957469       -26.0541 
  43   2.0000      -0.954616       -25.9764 
  44   2.0000      -0.952964       -25.9315 
  45   2.0000      -0.949749       -25.8440 
  46   2.0000      -0.948619       -25.8132 
  47   2.0000      -0.944805       -25.7095 
  48   2.0000      -0.787910       -21.4401 
  49   2.0000      -0.778225       -21.1766 
  50   2.0000      -0.774358       -21.0714 
  51   2.0000      -0.773607       -21.0509 
  52   2.0000      -0.772962       -21.0334 
  53   2.0000      -0.772190       -21.0123 
  54   2.0000      -0.768285       -20.9061 
  55   2.0000      -0.764928       -20.8147 
  56   2.0000      -0.762643       -20.7526 
  57   2.0000      -0.760695       -20.6996 
  58   2.0000      -0.759536       -20.6680 
  59   2.0000      -0.756947       -20.5976 
  60   2.0000      -0.661244       -17.9934 
  61   2.0000      -0.654017       -17.7967 
  62   2.0000      -0.652275       -17.7493 
  63   2.0000      -0.650506       -17.7012 
  64   2.0000      -0.646418       -17.5899 
  65   2.0000      -0.645946       -17.5771 
  66   2.0000      -0.640560       -17.4305 
  67   2.0000      -0.639009       -17.3883 
  68   2.0000      -0.636753       -17.3269 
  69   2.0000      -0.633013       -17.2252 
  70   2.0000      -0.631661       -17.1884 
  71   2.0000      -0.629861       -17.1394 
  72   2.0000      -0.578881       -15.7521 
  73   2.0000      -0.575948       -15.6723 
  74   2.0000      -0.573129       -15.5956 
  75   2.0000      -0.571706       -15.5569 
  76   2.0000      -0.571461       -15.5502 
  77   2.0000      -0.569837       -15.5061 
  78   2.0000      -0.565917       -15.3994 
  79   2.0000      -0.564378       -15.3575 
  80   2.0000      -0.561934       -15.2910 
  81   2.0000      -0.558414       -15.1952 
  82   2.0000      -0.554978       -15.1017 
  83   2.0000      -0.551379       -15.0038 
  84   2.0000      -0.488601       -13.2955 
  85   2.0000      -0.487659       -13.2699 
  86   2.0000      -0.485043       -13.1987 
  87   2.0000      -0.482525       -13.1302 
  88   2.0000      -0.480704       -13.0806 
  89   2.0000      -0.480257       -13.0685 
  90   2.0000      -0.479740       -13.0544 
  91   2.0000      -0.477834       -13.0025 
  92   2.0000      -0.477463       -12.9924 
  93   2.0000      -0.476260       -12.9597 
  94   2.0000      -0.474420       -12.9096 
  95   2.0000      -0.473775       -12.8921 
  96   2.0000      -0.470355       -12.7990 
  97   2.0000      -0.467644       -12.7252 
  98   2.0000      -0.467155       -12.7119 
  99   2.0000      -0.465397       -12.6641 
 100   2.0000      -0.463967       -12.6252 
 101   2.0000      -0.459918       -12.5150 
 102   2.0000      -0.458973       -12.4893 
 103   2.0000      -0.458418       -12.4742 
 104   2.0000      -0.455027       -12.3819 
 105   2.0000      -0.454518       -12.3681 
 106   2.0000      -0.454196       -12.3593 
 107   2.0000      -0.453026       -12.3275 
 108   2.0000      -0.447521       -12.1777 
 109   2.0000      -0.446662       -12.1543 
 110   2.0000      -0.446020       -12.1368 
 111   2.0000      -0.444472       -12.0947 
 112   2.0000      -0.443825       -12.0771 
 113   2.0000      -0.442420       -12.0389 
 114   2.0000      -0.441781       -12.0215 
 115   2.0000      -0.436129       -11.8677 
 116   2.0000      -0.432824       -11.7777 
 117   2.0000      -0.432010       -11.7556 
 118   2.0000      -0.430267       -11.7082 
 119   2.0000      -0.425490       -11.5782 
 120   0.0000       0.102819         2.7979 
 121   0.0000       0.112273         3.0551 
 122   0.0000       0.123694         3.3659 
 123   0.0000       0.128462         3.4956 
 124   0.0000       0.132599         3.6082 
 125   0.0000       0.137402         3.7389 
 126   0.0000       0.145793         3.9672 
 127   0.0000       0.149568         4.0700 
 128   0.0000       0.154991         4.2175 
 129   0.0000       0.157537         4.2868 
 130   0.0000       0.159758         4.3472 
 131   0.0000       0.163755         4.4560 
 132   0.0000       0.167330         4.5533 
 133   0.0000       0.168843         4.5944 
 134   0.0000       0.173893         4.7319 
 135   0.0000       0.174591         4.7509 
 136   0.0000       0.176944         4.8149 
 137   0.0000       0.180837         4.9208 
 138   0.0000       0.184544         5.0217 
 139   0.0000       0.187519         5.1027 
 140   0.0000       0.188028         5.1165 
 141   0.0000       0.192139         5.2284 
 142   0.0000       0.194640         5.2964 
 143   0.0000       0.196031         5.3343 
 144   0.0000       0.197676         5.3790 
 145   0.0000       0.198124         5.3912 
 146   0.0000       0.199902         5.4396 
 147   0.0000       0.202812         5.5188 
 148   0.0000       0.205795         5.6000 
 149   0.0000       0.210105         5.7172 
 150   0.0000       0.211555         5.7567 
 151   0.0000       0.212844         5.7918 
 152   0.0000       0.216311         5.8861 
 153   0.0000       0.220101         5.9893 
 154   0.0000       0.222136         6.0446 
 155   0.0000       0.229186         6.2365 
 156   0.0000       0.231658         6.3037 
 157   0.0000       0.236762         6.4426 
 158   0.0000       0.238856         6.4996 
 159   0.0000       0.239708         6.5228 
 160   0.0000       0.242792         6.6067 
 161   0.0000       0.245277         6.6743 
 162   0.0000       0.255069         6.9408 
 163   0.0000       0.258112         7.0236 
 164   0.0000       0.260634         7.0922 
 165   0.0000       0.262311         7.1378 
 166   0.0000       0.264662         7.2018 
 167   0.0000       0.267171         7.2701 
 168   0.0000       0.270281         7.3547 
 169   0.0000       0.271485         7.3875 
 170   0.0000       0.275016         7.4836 
 171   0.0000       0.277008         7.5378 
 172   0.0000       0.278305         7.5731 
 173   0.0000       0.281128         7.6499 
 174   0.0000       0.282120         7.6769 
 175   0.0000       0.284281         7.7357 
 176   0.0000       0.286705         7.8016 
 177   0.0000       0.287373         7.8198 
 178   0.0000       0.289471         7.8769 
 179   0.0000       0.290115         7.8944 
 180   0.0000       0.294321         8.0089 
 181   0.0000       0.294830         8.0227 
 182   0.0000       0.297539         8.0965 
 183   0.0000       0.299462         8.1488 
 184   0.0000       0.301158         8.1949 
 185   0.0000       0.302764         8.2386 
 186   0.0000       0.303691         8.2639 
 187   0.0000       0.309737         8.4284 
 188   0.0000       0.312341         8.4992 
 189   0.0000       0.315224         8.5777 
 190   0.0000       0.316495         8.6123 
 191   0.0000       0.319062         8.6821 
 192   0.0000       0.323780         8.8105 
 193   0.0000       0.326604         8.8873 
 194   0.0000       0.330503         8.9935 
 195   0.0000       0.331522         9.0212 
 196   0.0000       0.336939         9.1686 
 197   0.0000       0.340615         9.2686 
 198   0.0000       0.343869         9.3571 
 199   0.0000       0.347097         9.4450 
 200   0.0000       0.349962         9.5230 
 201   0.0000       0.351492         9.5646 
 202   0.0000       0.355358         9.6698 
 203   0.0000       0.358438         9.7536 
 204   0.0000       0.360268         9.8034 
 205   0.0000       0.363583         9.8936 
 206   0.0000       0.365988         9.9590 
 207   0.0000       0.369669        10.0592 
 208   0.0000       0.372274        10.1301 
 209   0.0000       0.374294        10.1850 
 210   0.0000       0.374952        10.2030 
 211   0.0000       0.377795        10.2803 
 212   0.0000       0.382967        10.4211 
 213   0.0000       0.386331        10.5126 
 214   0.0000       0.391568        10.6551 
 215   0.0000       0.396764        10.7965 
 216   0.0000       0.398824        10.8525 
 217   0.0000       0.401039        10.9128 
 218   0.0000       0.404453        11.0057 
 219   0.0000       0.405525        11.0349 
 220   0.0000       0.408093        11.1048 
 221   0.0000       0.410239        11.1632 
 222   0.0000       0.415646        11.3103 
 223   0.0000       0.417684        11.3658 
 224   0.0000       0.421908        11.4807 
 225   0.0000       0.424006        11.5378 
 226   0.0000       0.426625        11.6091 
 227   0.0000       0.430713        11.7203 
 228   0.0000       0.437126        11.8948 
 229   0.0000       0.438466        11.9313 
 230   0.0000       0.439817        11.9680 
 231   0.0000       0.444739        12.1020 
 232   0.0000       0.446366        12.1462 
 233   0.0000       0.456030        12.4092 
 234   0.0000       0.458229        12.4690 
 235   0.0000       0.461450        12.5567 
 236   0.0000       0.462455        12.5840 
 237   0.0000       0.465464        12.6659 
 238   0.0000       0.468638        12.7523 
 239   0.0000       0.478060        13.0087 
 240   0.0000       0.481669        13.1069 
 241   0.0000       0.486353        13.2343 
 242   0.0000       0.488447        13.2913 
 243   0.0000       0.494203        13.4479 
 244   0.0000       0.499359        13.5882 
 245   0.0000       0.501376        13.6431 
 246   0.0000       0.506863        13.7925 
 247   0.0000       0.509120        13.8538 
 248   0.0000       0.511422        13.9165 
 249   0.0000       0.515021        14.0144 
 250   0.0000       0.517021        14.0689 
 251   0.0000       0.518714        14.1149 
 252   0.0000       0.523664        14.2496 
 253   0.0000       0.525416        14.2973 
 254   0.0000       0.527436        14.3523 
 255   0.0000       0.529199        14.4002 
 256   0.0000       0.532532        14.4909 
 257   0.0000       0.534058        14.5325 
 258   0.0000       0.536257        14.5923 
 259   0.0000       0.539716        14.6864 
 260   0.0000       0.543930        14.8011 
 261   0.0000       0.545999        14.8574 
 262   0.0000       0.546800        14.8792 
 263   0.0000       0.548887        14.9360 
 264   0.0000       0.554016        15.0755 
 265   0.0000       0.557278        15.1643 
 266   0.0000       0.560351        15.2479 
 267   0.0000       0.563754        15.3405 
 268   0.0000       0.564687        15.3659 
 269   0.0000       0.567023        15.4295 
 270   0.0000       0.569380        15.4936 
 271   0.0000       0.571898        15.5621 
 272   0.0000       0.575242        15.6531 
 273   0.0000       0.576319        15.6824 
 274   0.0000       0.579065        15.7571 
 275   0.0000       0.579536        15.7700 
 276   0.0000       0.583442        15.8763 
 277   0.0000       0.584584        15.9073 
 278   0.0000       0.587017        15.9736 
 279   0.0000       0.587589        15.9891 
 280   0.0000       0.588646        16.0179 
 281   0.0000       0.590757        16.0753 
 282   0.0000       0.591810        16.1040 
 283   0.0000       0.593883        16.1604 
 284   0.0000       0.595120        16.1940 
 285   0.0000       0.597138        16.2490 
 286   0.0000       0.599579        16.3154 
 287   0.0000       0.600865        16.3504 
 288   0.0000       0.602490        16.3946 
 289   0.0000       0.604567        16.4511 
 290   0.0000       0.605518        16.4770 
 291   0.0000       0.606941        16.5157 
 292   0.0000       0.608441        16.5565 
 293   0.0000       0.610442        16.6110 
 294   0.0000       0.611870        16.6498 
 295   0.0000       0.615149        16.7391 
 296   0.0000       0.619246        16.8505 
 297   0.0000       0.619541        16.8586 
 298   0.0000       0.622155        16.9297 
 299   0.0000       0.622305        16.9338 
 300   0.0000       0.624851        17.0031 
 301   0.0000       0.627427        17.0732 
 302   0.0000       0.628464        17.1014 
 303   0.0000       0.631041        17.1715 
 304   0.0000       0.634328        17.2609 
 305   0.0000       0.635841        17.3021 
 306   0.0000       0.636997        17.3336 
 307   0.0000       0.640937        17.4408 
 308   0.0000       0.645472        17.5642 
 309   0.0000       0.649860        17.6836 
 310   0.0000       0.650920        17.7124 
 311   0.0000       0.652153        17.7460 
 312   0.0000       0.657464        17.8905 
 313   0.0000       0.660280        17.9671 
 314   0.0000       0.662923        18.0390 
 315   0.0000       0.664277        18.0759 
 316   0.0000       0.667500        18.1636 
 317   0.0000       0.672067        18.2879 
 318   0.0000       0.674110        18.3435 
 319   0.0000       0.676938        18.4204 
 320   0.0000       0.678334        18.4584 
 321   0.0000       0.679020        18.4771 
 322   0.0000       0.681987        18.5578 
 323   0.0000       0.683293        18.5933 
 324   0.0000       0.687395        18.7050 
 325   0.0000       0.688996        18.7485 
 326   0.0000       0.690941        18.8015 
 327   0.0000       0.694966        18.9110 
 328   0.0000       0.696213        18.9449 
 329   0.0000       0.697157        18.9706 
 330   0.0000       0.699994        19.0478 
 331   0.0000       0.703471        19.1424 
 332   0.0000       0.705076        19.1861 
 333   0.0000       0.710035        19.3210 
 334   0.0000       0.715285        19.4639 
 335   0.0000       0.718808        19.5598 
 336   0.0000       0.720315        19.6008 
 337   0.0000       0.722964        19.6729 
 338   0.0000       0.724935        19.7265 
 339   0.0000       0.727441        19.7947 
 340   0.0000       0.731918        19.9165 
 341   0.0000       0.733163        19.9504 
 342   0.0000       0.735530        20.0148 
 343   0.0000       0.739324        20.1180 
 344   0.0000       0.740715        20.1559 
 345   0.0000       0.745505        20.2862 
 346   0.0000       0.747390        20.3375 
 347   0.0000       0.750949        20.4344 
 348   0.0000       0.763259        20.7693 
 349   0.0000       0.764847        20.8126 
 350   0.0000       0.765440        20.8287 
 351   0.0000       0.775105        21.0917 
 352   0.0000       0.779598        21.2139 
 353   0.0000       0.783391        21.3172 
 354   0.0000       0.787618        21.4322 
 355   0.0000       0.798538        21.7293 
 356   0.0000       0.799411        21.7531 
 357   0.0000       0.804914        21.9028 
 358   0.0000       0.810329        22.0502 
 359   0.0000       0.814520        22.1642 
 360   0.0000       0.820122        22.3167 
 361   0.0000       0.825605        22.4659 
 362   0.0000       0.828769        22.5520 
 363   0.0000       0.830400        22.5963 
 364   0.0000       0.836759        22.7694 
 365   0.0000       0.840514        22.8715 
 366   0.0000       0.842972        22.9384 
 367   0.0000       0.846600        23.0371 
 368   0.0000       0.849677        23.1209 
 369   0.0000       0.854796        23.2602 
 370   0.0000       0.858923        23.3725 
 371   0.0000       0.860567        23.4172 
 372   0.0000       0.863287        23.4912 
 373   0.0000       0.866489        23.5784 
 374   0.0000       0.867421        23.6037 
 375   0.0000       0.872075        23.7304 
 376   0.0000       0.880576        23.9617 
 377   0.0000       0.884138        24.0586 
 378   0.0000       0.887011        24.1368 
 379   0.0000       0.893690        24.3185 
 380   0.0000       0.897180        24.4135 
 381   0.0000       0.907015        24.6811 
 382   0.0000       0.908497        24.7215 
 383   0.0000       0.915534        24.9129 
 384   0.0000       0.920383        25.0449 
 385   0.0000       0.931102        25.3366 
 386   0.0000       0.939307        25.5599 
 387   0.0000       0.941468        25.6187 
 388   0.0000       0.945550        25.7297 
 389   0.0000       0.948466        25.8091 
 390   0.0000       0.956737        26.0341 
 391   0.0000       0.965370        26.2691 
 392   0.0000       0.968863        26.3641 
 393   0.0000       0.974940        26.5295 
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 1064   0.0000       4.055988       110.3690 
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 1066   0.0000       4.072911       110.8295 
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 1070   0.0000       4.101581       111.6097 
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 1078   0.0000       4.155855       113.0866 
 1079   0.0000       4.160849       113.2225 
 1080   0.0000       4.162833       113.2764 
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 1083   0.0000       4.177144       113.6659 
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 1087   0.0000       4.194800       114.1463 
 1088   0.0000       4.199934       114.2860 
 1089   0.0000       4.201363       114.3249 
 1090   0.0000       4.202572       114.3578 
 1091   0.0000       4.210522       114.5741 
 1092   0.0000       4.213476       114.6545 
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 1123   0.0000       4.343832       118.2017 
 1124   0.0000       4.349897       118.3667 
 1125   0.0000       4.355919       118.5306 
 1126   0.0000       4.362675       118.7144 
 1127   0.0000       4.369259       118.8936 
 1128   0.0000       4.373228       119.0016 
 1129   0.0000       4.377426       119.1158 
 1130   0.0000       4.380561       119.2011 
 1131   0.0000       4.393692       119.5584 
 1132   0.0000       4.410145       120.0061 
 1133   0.0000       4.414520       120.1252 
 1134   0.0000       4.415528       120.1526 
 1135   0.0000       4.422835       120.3514 
 1136   0.0000       4.428523       120.5062 
 1137   0.0000       4.431672       120.5919 
 1138   0.0000       4.456710       121.2732 
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 1140   0.0000       4.461902       121.4145 
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 1146   0.0000       4.494613       122.3046 
 1147   0.0000       4.501649       122.4961 
 1148   0.0000       4.507355       122.6514 
 1149   0.0000       4.514505       122.8459 
 1150   0.0000       4.531443       123.3068 
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 1154   0.0000       4.554692       123.9395 
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 1157   0.0000       4.572390       124.4211 
 1158   0.0000       4.576094       124.5218 
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 1160   0.0000       4.581886       124.6795 
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 1167   0.0000       4.613865       125.5497 
 1168   0.0000       4.619381       125.6998 
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 1180   0.0000       4.711286       128.2006 
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 1187   0.0000       4.764661       129.6530 
 1188   0.0000       4.771875       129.8493 
 1189   0.0000       4.779736       130.0632 
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 1193   0.0000       4.808941       130.8579 
 1194   0.0000       4.812256       130.9481 
 1195   0.0000       4.832289       131.4933 
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 1197   0.0000       4.846018       131.8668 
 1198   0.0000       4.846981       131.8931 
 1199   0.0000       4.852762       132.0504 
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 1204   0.0000       4.888129       133.0127 
 1205   0.0000       4.943772       134.5269 
 1206   0.0000       4.966383       135.1422 
 1207   0.0000       4.971212       135.2736 
 1208   0.0000       4.985628       135.6658 
 1209   0.0000       4.989808       135.7796 
 1210   0.0000       5.008593       136.2907 
 1211   0.0000       5.019716       136.5934 
 1212   0.0000       5.023506       136.6966 
 1213   0.0000       5.027619       136.8085 
 1214   0.0000       5.029815       136.8682 
 1215   0.0000       5.056011       137.5810 
 1216   0.0000       5.068289       137.9152 
 1217   0.0000       5.072774       138.0372 
 1218   0.0000       5.117748       139.2610 
 1219   0.0000       5.119670       139.3133 
 1220   0.0000       5.159096       140.3861 
 1221   0.0000       5.168738       140.6485 
 1222   0.0000       5.183131       141.0402 
 1223   0.0000       5.196644       141.4079 
 1224   0.0000       5.200241       141.5058 
 1225   0.0000       5.205371       141.6454 
 1226   0.0000       5.213077       141.8550 
 1227   0.0000       5.221922       142.0957 
 1228   0.0000       5.222486       142.1111 
 1229   0.0000       5.226434       142.2185 
 1230   0.0000       5.236540       142.4935 
 1231   0.0000       5.237313       142.5145 
 1232   0.0000       5.241173       142.6196 
 1233   0.0000       5.242348       142.6515 
 1234   0.0000       5.257199       143.0556 
 1235   0.0000       5.263484       143.2267 
 1236   0.0000       5.266593       143.3113 
 1237   0.0000       5.274213       143.5186 
 1238   0.0000       5.277759       143.6151 
 1239   0.0000       5.280236       143.6825 
 1240   0.0000       5.294580       144.0728 
 1241   0.0000       5.316782       144.6770 
 1242   0.0000       5.321089       144.7942 
 1243   0.0000       5.331904       145.0885 
 1244   0.0000       5.344040       145.4187 
 1245   0.0000       5.354045       145.6910 
 1246   0.0000       5.360454       145.8654 
 1247   0.0000       5.365484       146.0022 
 1248   0.0000       5.378255       146.3498 
 1249   0.0000       5.387487       146.6010 
 1250   0.0000       5.390592       146.6855 
 1251   0.0000       5.398919       146.9121 
 1252   0.0000       5.408116       147.1623 
 1253   0.0000       5.410906       147.2383 
 1254   0.0000       5.412191       147.2732 
 1255   0.0000       5.414758       147.3431 
 1256   0.0000       5.416426       147.3884 
 1257   0.0000       5.427461       147.6887 
 1258   0.0000       5.445684       148.1846 
 1259   0.0000       5.464611       148.6996 
 1260   0.0000      23.234659       632.2472 
 1261   0.0000      23.251516       632.7059 
 1262   0.0000      23.255438       632.8126 
 1263   0.0000      23.285169       633.6217 
 1264   0.0000      23.355728       635.5417 
 1265   0.0000      23.447981       638.0520 
 1266   0.0000      23.527200       640.2077 
 1267   0.0000      23.533073       640.3675 
 1268   0.0000      23.546317       640.7278 
 1269   0.0000      23.566717       641.2830 
 1270   0.0000      23.571756       641.4201 
 1271   0.0000      23.576984       641.5624 
 1272   0.0000      23.583001       641.7261 
 1273   0.0000      23.587481       641.8480 
 1274   0.0000      23.596880       642.1037 
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 1276   0.0000      23.604191       642.3027 
 1277   0.0000      23.618837       642.7012 
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 1279   0.0000      23.638867       643.2463 
 1280   0.0000      23.647924       643.4927 
 1281   0.0000      23.655294       643.6933 
 1282   0.0000      23.662032       643.8766 
 1283   0.0000      23.666369       643.9946 
 1284   0.0000      23.670313       644.1020 
 1285   0.0000      23.712233       645.2427 
 1286   0.0000      23.718259       645.4067 
 1287   0.0000      23.731721       645.7730 
 1288   0.0000      23.772230       646.8753 
 1289   0.0000      23.797938       647.5748 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.144011
   1 C :   -0.178559
   2 C :   -0.116106
   3 C :   -0.225633
   4 C :   -0.114066
   5 H :    0.081746
   6 H :    0.060306
   7 H :    0.081774
   8 H :    0.079036
   9 H :    0.029696
  10 H :    0.091633
  11 H :    0.091017
  12 H :    0.089761
  13 H :    0.083717
  14 H :    0.080597
  15 C :   -0.218909
  16 C :   -0.099423
  17 C :   -0.208313
  18 C :   -0.116285
  19 C :   -0.187749
  20 H :    0.094921
  21 H :    0.083335
  22 H :    0.079689
  23 H :    0.073144
  24 H :    0.089151
  25 H :    0.083347
  26 H :    0.097425
  27 H :    0.084169
  28 H :    0.092933
  29 H :    0.060501
  30 C :   -0.175842
  31 C :   -0.177524
  32 C :   -0.178077
  33 C :   -0.142428
  34 C :   -0.145068
  35 H :    0.085578
  36 H :    0.089572
  37 H :    0.096219
  38 H :    0.080932
  39 H :    0.052793
  40 H :    0.096459
  41 H :    0.071297
  42 H :    0.076122
  43 H :    0.076623
  44 H :    0.091330
  45 C :   -0.173357
  46 C :   -0.131034
  47 C :   -0.188228
  48 C :   -0.200611
  49 C :   -0.157226
  50 H :    0.088249
  51 H :    0.078461
  52 H :    0.076324
  53 H :    0.093860
  54 H :    0.084598
  55 H :    0.083776
  56 H :    0.088663
  57 H :    0.089635
  58 H :    0.087785
  59 H :    0.079397
  60 C :   -0.151912
  61 C :   -0.142858
  62 C :   -0.187491
  63 C :   -0.177740
  64 C :   -0.153947
  65 H :    0.071361
  66 H :    0.095554
  67 H :    0.083823
  68 H :    0.070555
  69 H :    0.078329
  70 H :    0.089891
  71 H :    0.080896
  72 H :    0.087706
  73 H :    0.076265
  74 H :    0.082397
  75 C :   -0.177119
  76 C :   -0.179577
  77 C :   -0.154401
  78 C :   -0.185266
  79 C :   -0.133521
  80 H :    0.078759
  81 H :    0.071530
  82 H :    0.082531
  83 H :    0.084140
  84 H :    0.086343
  85 H :    0.079193
  86 H :    0.085626
  87 H :    0.093316
  88 H :    0.084944
  89 H :    0.083554
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266395
   1 C :   -0.248601
   2 C :   -0.232582
   3 C :   -0.244396
   4 C :   -0.233180
   5 H :    0.125272
   6 H :    0.126285
   7 H :    0.118279
   8 H :    0.120848
   9 H :    0.131402
  10 H :    0.122823
  11 H :    0.117578
  12 H :    0.124691
  13 H :    0.121596
  14 H :    0.123845
  15 C :   -0.226616
  16 C :   -0.267901
  17 C :   -0.244631
  18 C :   -0.220759
  19 C :   -0.240438
  20 H :    0.121250
  21 H :    0.116020
  22 H :    0.132597
  23 H :    0.122106
  24 H :    0.113835
  25 H :    0.130419
  26 H :    0.118033
  27 H :    0.122527
  28 H :    0.102397
  29 H :    0.115390
  30 C :   -0.236708
  31 C :   -0.220890
  32 C :   -0.251516
  33 C :   -0.249575
  34 C :   -0.244302
  35 H :    0.117862
  36 H :    0.123284
  37 H :    0.111640
  38 H :    0.115463
  39 H :    0.123071
  40 H :    0.119562
  41 H :    0.120985
  42 H :    0.124489
  43 H :    0.123650
  44 H :    0.125468
  45 C :   -0.238876
  46 C :   -0.224695
  47 C :   -0.247911
  48 C :   -0.237430
  49 C :   -0.243054
  50 H :    0.114502
  51 H :    0.124511
  52 H :    0.117032
  53 H :    0.119317
  54 H :    0.123709
  55 H :    0.117215
  56 H :    0.116816
  57 H :    0.118680
  58 H :    0.123529
  59 H :    0.116175
  60 C :   -0.245902
  61 C :   -0.233160
  62 C :   -0.239651
  63 C :   -0.240643
  64 C :   -0.238821
  65 H :    0.118994
  66 H :    0.126991
  67 H :    0.127966
  68 H :    0.111878
  69 H :    0.118021
  70 H :    0.112681
  71 H :    0.123056
  72 H :    0.118449
  73 H :    0.119204
  74 H :    0.117425
  75 C :   -0.266798
  76 C :   -0.251853
  77 C :   -0.250874
  78 C :   -0.224385
  79 C :   -0.236295
  80 H :    0.123234
  81 H :    0.123463
  82 H :    0.122401
  83 H :    0.125819
  84 H :    0.123771
  85 H :    0.121861
  86 H :    0.122535
  87 H :    0.120791
  88 H :    0.128918
  89 H :    0.117233

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754925  s :     2.754925
      pz      :     0.999868  p :     3.020383
      px      :     1.012511
      py      :     1.008004
      dz2     :     0.059419  d :     0.444617
      dxz     :     0.111851
      dyz     :     0.110839
      dx2y2   :     0.069880
      dxy     :     0.092628
      f0      :     0.006150  f :     0.046470
      f+1     :     0.009914
      f-1     :     0.004751
      f+2     :     0.006622
      f-2     :     0.006703
      f+3     :     0.008699
      f-3     :     0.003632
  1 C s       :     2.772261  s :     2.772261
      pz      :     1.002878  p :     3.018835
      px      :     1.001721
      py      :     1.014235
      dz2     :     0.096680  d :     0.415601
      dxz     :     0.093723
      dyz     :     0.076958
      dx2y2   :     0.049420
      dxy     :     0.098820
      f0      :     0.007496  f :     0.041905
      f+1     :     0.008135
      f-1     :     0.004282
      f+2     :     0.008418
      f-2     :     0.005341
      f+3     :     0.003770
      f-3     :     0.004463
  2 C s       :     2.798498  s :     2.798498
      pz      :     1.007341  p :     3.028370
      px      :     1.008196
      py      :     1.012834
      dz2     :     0.078922  d :     0.368707
      dxz     :     0.102095
      dyz     :     0.036860
      dx2y2   :     0.082833
      dxy     :     0.067997
      f0      :     0.005493  f :     0.037008
      f+1     :     0.005346
      f-1     :     0.005580
      f+2     :     0.003234
      f-2     :     0.007009
      f+3     :     0.006564
      f-3     :     0.003781
  3 C s       :     2.781017  s :     2.781017
      pz      :     1.004611  p :     3.031475
      px      :     1.008581
      py      :     1.018283
      dz2     :     0.088658  d :     0.392708
      dxz     :     0.060893
      dyz     :     0.093512
      dx2y2   :     0.060117
      dxy     :     0.089528
      f0      :     0.005995  f :     0.039196
      f+1     :     0.007307
      f-1     :     0.005339
      f+2     :     0.005962
      f-2     :     0.004166
      f+3     :     0.004732
      f-3     :     0.005695
  4 C s       :     2.762991  s :     2.762991
      pz      :     1.003059  p :     3.027647
      px      :     1.010734
      py      :     1.013854
      dz2     :     0.090296  d :     0.399943
      dxz     :     0.100293
      dyz     :     0.069271
      dx2y2   :     0.097198
      dxy     :     0.042885
      f0      :     0.006736  f :     0.042599
      f+1     :     0.006082
      f-1     :     0.007240
      f+2     :     0.006347
      f-2     :     0.007357
      f+3     :     0.005001
      f-3     :     0.003836
  5 H s       :     0.817571  s :     0.817571
      pz      :     0.019522  p :     0.057157
      px      :     0.018354
      py      :     0.019281
  6 H s       :     0.816119  s :     0.816119
      pz      :     0.018837  p :     0.057596
      px      :     0.014970
      py      :     0.023789
  7 H s       :     0.821552  s :     0.821552
      pz      :     0.016007  p :     0.060169
      px      :     0.015344
      py      :     0.028818
  8 H s       :     0.823727  s :     0.823727
      pz      :     0.012566  p :     0.055425
      px      :     0.024305
      py      :     0.018554
  9 H s       :     0.812246  s :     0.812246
      pz      :     0.010948  p :     0.056352
      px      :     0.013379
      py      :     0.032025
 10 H s       :     0.822918  s :     0.822918
      pz      :     0.023729  p :     0.054259
      px      :     0.019022
      py      :     0.011509
 11 H s       :     0.820610  s :     0.820610
      pz      :     0.013426  p :     0.061813
      px      :     0.027433
      py      :     0.020953
 12 H s       :     0.821814  s :     0.821814
      pz      :     0.023491  p :     0.053495
      px      :     0.010924
      py      :     0.019080
 13 H s       :     0.816795  s :     0.816795
      pz      :     0.019485  p :     0.061609
      px      :     0.028713
      py      :     0.013411
 14 H s       :     0.815457  s :     0.815457
      pz      :     0.012855  p :     0.060698
      px      :     0.015587
      py      :     0.032256
 15 C s       :     2.780448  s :     2.780448
      pz      :     1.012276  p :     3.024187
      px      :     0.997693
      py      :     1.014219
      dz2     :     0.054760  d :     0.383863
      dxz     :     0.101344
      dyz     :     0.080222
      dx2y2   :     0.050564
      dxy     :     0.096973
      f0      :     0.005217  f :     0.038118
      f+1     :     0.005346
      f-1     :     0.005589
      f+2     :     0.005393
      f-2     :     0.005505
      f+3     :     0.004689
      f-3     :     0.006378
 16 C s       :     2.757570  s :     2.757570
      pz      :     1.012658  p :     3.038017
      px      :     1.021383
      py      :     1.003976
      dz2     :     0.064646  d :     0.428010
      dxz     :     0.108518
      dyz     :     0.066240
      dx2y2   :     0.108733
      dxy     :     0.079874
      f0      :     0.004074  f :     0.044304
      f+1     :     0.008593
      f-1     :     0.004242
      f+2     :     0.006616
      f-2     :     0.005976
      f+3     :     0.007649
      f-3     :     0.007153
 17 C s       :     2.773081  s :     2.773081
      pz      :     0.988773  p :     3.022970
      px      :     1.026693
      py      :     1.007504
      dz2     :     0.089768  d :     0.406870
      dxz     :     0.058003
      dyz     :     0.084217
      dx2y2   :     0.069695
      dxy     :     0.105187
      f0      :     0.004242  f :     0.041710
      f+1     :     0.004620
      f-1     :     0.006804
      f+2     :     0.007399
      f-2     :     0.005209
      f+3     :     0.007645
      f-3     :     0.005792
 18 C s       :     2.788680  s :     2.788680
      pz      :     1.008768  p :     3.028737
      px      :     1.006089
      py      :     1.013880
      dz2     :     0.058896  d :     0.366847
      dxz     :     0.085200
      dyz     :     0.086426
      dx2y2   :     0.096193
      dxy     :     0.040131
      f0      :     0.007327  f :     0.036495
      f+1     :     0.004267
      f-1     :     0.003798
      f+2     :     0.005598
      f-2     :     0.006019
      f+3     :     0.004827
      f-3     :     0.004660
 19 C s       :     2.773795  s :     2.773795
      pz      :     1.017071  p :     3.052759
      px      :     1.008595
      py      :     1.027093
      dz2     :     0.092784  d :     0.377465
      dxz     :     0.081372
      dyz     :     0.053699
      dx2y2   :     0.076553
      dxy     :     0.073056
      f0      :     0.004387  f :     0.036420
      f+1     :     0.006623
      f-1     :     0.004235
      f+2     :     0.004900
      f-2     :     0.006364
      f+3     :     0.005863
      f-3     :     0.004046
 20 H s       :     0.822684  s :     0.822684
      pz      :     0.016097  p :     0.056066
      px      :     0.022496
      py      :     0.017473
 21 H s       :     0.822513  s :     0.822513
      pz      :     0.024884  p :     0.061466
      px      :     0.017497
      py      :     0.019086
 22 H s       :     0.809142  s :     0.809142
      pz      :     0.015855  p :     0.058261
      px      :     0.011244
      py      :     0.031162
 23 H s       :     0.816974  s :     0.816974
      pz      :     0.026810  p :     0.060920
      px      :     0.020219
      py      :     0.013890
 24 H s       :     0.821655  s :     0.821655
      pz      :     0.014170  p :     0.064510
      px      :     0.025377
      py      :     0.024963
 25 H s       :     0.821863  s :     0.821863
      pz      :     0.024990  p :     0.047718
      px      :     0.009211
      py      :     0.013517
 26 H s       :     0.823194  s :     0.823194
      pz      :     0.015828  p :     0.058772
      px      :     0.030146
      py      :     0.012798
 27 H s       :     0.818809  s :     0.818809
      pz      :     0.018581  p :     0.058664
      px      :     0.011977
      py      :     0.028106
 28 H s       :     0.826316  s :     0.826316
      pz      :     0.035178  p :     0.071287
      px      :     0.015945
      py      :     0.020164
 29 H s       :     0.824198  s :     0.824198
      pz      :     0.014489  p :     0.060413
      px      :     0.014932
      py      :     0.030991
 30 C s       :     2.795871  s :     2.795871
      pz      :     1.006953  p :     3.027801
      px      :     1.024707
      py      :     0.996141
      dz2     :     0.057338  d :     0.375871
      dxz     :     0.092500
      dyz     :     0.091759
      dx2y2   :     0.062075
      dxy     :     0.072199
      f0      :     0.005491  f :     0.037166
      f+1     :     0.003721
      f-1     :     0.007763
      f+2     :     0.006321
      f-2     :     0.004631
      f+3     :     0.002788
      f-3     :     0.006452
 31 C s       :     2.794319  s :     2.794319
      pz      :     1.000071  p :     3.035311
      px      :     1.034046
      py      :     1.001194
      dz2     :     0.081386  d :     0.356676
      dxz     :     0.057902
      dyz     :     0.096183
      dx2y2   :     0.068998
      dxy     :     0.052207
      f0      :     0.005839  f :     0.034585
      f+1     :     0.005514
      f-1     :     0.005818
      f+2     :     0.003270
      f-2     :     0.007272
      f+3     :     0.004190
      f-3     :     0.002681
 32 C s       :     2.785820  s :     2.785820
      pz      :     0.993385  p :     3.026717
      px      :     1.013860
      py      :     1.019472
      dz2     :     0.079080  d :     0.398878
      dxz     :     0.085643
      dyz     :     0.078152
      dx2y2   :     0.060799
      dxy     :     0.095205
      f0      :     0.006170  f :     0.040102
      f+1     :     0.004175
      f-1     :     0.007623
      f+2     :     0.007967
      f-2     :     0.003655
      f+3     :     0.004030
      f-3     :     0.006481
 33 C s       :     2.777086  s :     2.777086
      pz      :     0.994923  p :     3.033689
      px      :     1.021699
      py      :     1.017067
      dz2     :     0.082851  d :     0.398262
      dxz     :     0.059602
      dyz     :     0.105636
      dx2y2   :     0.089950
      dxy     :     0.060223
      f0      :     0.007020  f :     0.040539
      f+1     :     0.004738
      f-1     :     0.006529
      f+2     :     0.003880
      f-2     :     0.006297
      f+3     :     0.006890
      f-3     :     0.005185
 34 C s       :     2.788427  s :     2.788427
      pz      :     1.003397  p :     3.024027
      px      :     1.016244
      py      :     1.004386
      dz2     :     0.099485  d :     0.392816
      dxz     :     0.071378
      dyz     :     0.092748
      dx2y2   :     0.034629
      dxy     :     0.094575
      f0      :     0.007540  f :     0.039032
      f+1     :     0.005104
      f-1     :     0.006911
      f+2     :     0.007544
      f-2     :     0.005232
      f+3     :     0.002746
      f-3     :     0.003956
 35 H s       :     0.823750  s :     0.823750
      pz      :     0.023396  p :     0.058388
      px      :     0.022263
      py      :     0.012729
 36 H s       :     0.822027  s :     0.822027
      pz      :     0.014116  p :     0.054688
      px      :     0.023608
      py      :     0.016965
 37 H s       :     0.826923  s :     0.826923
      pz      :     0.012478  p :     0.061437
      px      :     0.034632
      py      :     0.014327
 38 H s       :     0.821761  s :     0.821761
      pz      :     0.020203  p :     0.062777
      px      :     0.018593
      py      :     0.023981
 39 H s       :     0.825552  s :     0.825552
      pz      :     0.018948  p :     0.051377
      px      :     0.021730
      py      :     0.010699
 40 H s       :     0.822933  s :     0.822933
      pz      :     0.012362  p :     0.057506
      px      :     0.022629
      py      :     0.022515
 41 H s       :     0.821224  s :     0.821224
      pz      :     0.026729  p :     0.057791
      px      :     0.016748
      py      :     0.014314
 42 H s       :     0.817910  s :     0.817910
      pz      :     0.013044  p :     0.057601
      px      :     0.031781
      py      :     0.012776
 43 H s       :     0.818504  s :     0.818504
      pz      :     0.013063  p :     0.057847
      px      :     0.022328
      py      :     0.022455
 44 H s       :     0.822370  s :     0.822370
      pz      :     0.012057  p :     0.052162
      px      :     0.025387
      py      :     0.014718
 45 C s       :     2.775733  s :     2.775733
      pz      :     1.002466  p :     3.028857
      px      :     1.017964
      py      :     1.008427
      dz2     :     0.065213  d :     0.394899
      dxz     :     0.074457
      dyz     :     0.108626
      dx2y2   :     0.074029
      dxy     :     0.072574
      f0      :     0.006112  f :     0.039388
      f+1     :     0.003526
      f-1     :     0.007237
      f+2     :     0.005135
      f-2     :     0.007226
      f+3     :     0.004710
      f-3     :     0.005440
 46 C s       :     2.783028  s :     2.783028
      pz      :     1.003079  p :     3.032195
      px      :     1.022379
      py      :     1.006737
      dz2     :     0.072212  d :     0.371695
      dxz     :     0.057933
      dyz     :     0.089669
      dx2y2   :     0.086561
      dxy     :     0.065321
      f0      :     0.004814  f :     0.037777
      f+1     :     0.004500
      f-1     :     0.006313
      f+2     :     0.006526
      f-2     :     0.003961
      f+3     :     0.006235
      f-3     :     0.005427
 47 C s       :     2.792178  s :     2.792178
      pz      :     1.003717  p :     3.026671
      px      :     1.016802
      py      :     1.006152
      dz2     :     0.083015  d :     0.391847
      dxz     :     0.068888
      dyz     :     0.088320
      dx2y2   :     0.074765
      dxy     :     0.076860
      f0      :     0.005297  f :     0.037215
      f+1     :     0.005432
      f-1     :     0.005648
      f+2     :     0.006012
      f-2     :     0.004402
      f+3     :     0.005833
      f-3     :     0.004590
 48 C s       :     2.794284  s :     2.794284
      pz      :     1.009360  p :     3.031773
      px      :     1.030387
      py      :     0.992027
      dz2     :     0.073612  d :     0.375241
      dxz     :     0.075362
      dyz     :     0.093673
      dx2y2   :     0.039185
      dxy     :     0.093409
      f0      :     0.006771  f :     0.036132
      f+1     :     0.002897
      f-1     :     0.007065
      f+2     :     0.006704
      f-2     :     0.004912
      f+3     :     0.004216
      f-3     :     0.003566
 49 C s       :     2.777498  s :     2.777498
      pz      :     0.998195  p :     3.030060
      px      :     1.023691
      py      :     1.008175
      dz2     :     0.089847  d :     0.395661
      dxz     :     0.057814
      dyz     :     0.088028
      dx2y2   :     0.092630
      dxy     :     0.067342
      f0      :     0.003284  f :     0.039835
      f+1     :     0.004862
      f-1     :     0.008482
      f+2     :     0.005158
      f-2     :     0.006443
      f+3     :     0.007040
      f-3     :     0.004566
 50 H s       :     0.822236  s :     0.822236
      pz      :     0.016280  p :     0.063262
      px      :     0.030244
      py      :     0.016737
 51 H s       :     0.818985  s :     0.818985
      pz      :     0.020710  p :     0.056503
      px      :     0.014794
      py      :     0.020999
 52 H s       :     0.818056  s :     0.818056
      pz      :     0.017147  p :     0.064912
      px      :     0.031898
      py      :     0.015867
 53 H s       :     0.821881  s :     0.821881
      pz      :     0.028862  p :     0.058802
      px      :     0.013225
      py      :     0.016715
 54 H s       :     0.825876  s :     0.825876
      pz      :     0.010840  p :     0.050415
      px      :     0.027356
      py      :     0.012218
 55 H s       :     0.822909  s :     0.822909
      pz      :     0.027650  p :     0.059876
      px      :     0.018796
      py      :     0.013431
 56 H s       :     0.823646  s :     0.823646
      pz      :     0.019869  p :     0.059538
      px      :     0.022486
      py      :     0.017183
 57 H s       :     0.827060  s :     0.827060
      pz      :     0.011436  p :     0.054261
      px      :     0.019475
      py      :     0.023350
 58 H s       :     0.822093  s :     0.822093
      pz      :     0.028223  p :     0.054378
      px      :     0.015765
      py      :     0.010390
 59 H s       :     0.820576  s :     0.820576
      pz      :     0.014356  p :     0.063249
      px      :     0.034151
      py      :     0.014743
 60 C s       :     2.772741  s :     2.772741
      pz      :     1.008948  p :     3.028690
      px      :     1.000819
      py      :     1.018923
      dz2     :     0.082075  d :     0.402129
      dxz     :     0.087637
      dyz     :     0.091201
      dx2y2   :     0.072340
      dxy     :     0.068875
      f0      :     0.007895  f :     0.042342
      f+1     :     0.008161
      f-1     :     0.004866
      f+2     :     0.007069
      f-2     :     0.004449
      f+3     :     0.004915
      f-3     :     0.004987
 61 C s       :     2.780635  s :     2.780635
      pz      :     1.007505  p :     3.022171
      px      :     0.996423
      py      :     1.018243
      dz2     :     0.096062  d :     0.390721
      dxz     :     0.099573
      dyz     :     0.066543
      dx2y2   :     0.062990
      dxy     :     0.065553
      f0      :     0.006485  f :     0.039634
      f+1     :     0.007960
      f-1     :     0.007738
      f+2     :     0.003055
      f-2     :     0.006553
      f+3     :     0.003018
      f-3     :     0.004824
 62 C s       :     2.772676  s :     2.772676
      pz      :     0.998338  p :     3.040748
      px      :     1.006387
      py      :     1.036023
      dz2     :     0.081787  d :     0.387552
      dxz     :     0.081760
      dyz     :     0.079314
      dx2y2   :     0.062266
      dxy     :     0.082425
      f0      :     0.005058  f :     0.038675
      f+1     :     0.006868
      f-1     :     0.005935
      f+2     :     0.006748
      f-2     :     0.004398
      f+3     :     0.006063
      f-3     :     0.003606
 63 C s       :     2.781894  s :     2.781894
      pz      :     1.006471  p :     3.024999
      px      :     1.002164
      py      :     1.016364
      dz2     :     0.105421  d :     0.394915
      dxz     :     0.074061
      dyz     :     0.076101
      dx2y2   :     0.108870
      dxy     :     0.030462
      f0      :     0.006559  f :     0.038834
      f+1     :     0.007347
      f-1     :     0.006023
      f+2     :     0.005610
      f-2     :     0.006529
      f+3     :     0.002704
      f-3     :     0.004061
 64 C s       :     2.772262  s :     2.772262
      pz      :     0.998372  p :     3.028173
      px      :     1.008604
      py      :     1.021196
      dz2     :     0.064047  d :     0.397521
      dxz     :     0.108205
      dyz     :     0.081462
      dx2y2   :     0.077940
      dxy     :     0.065868
      f0      :     0.008002  f :     0.040865
      f+1     :     0.006361
      f-1     :     0.004210
      f+2     :     0.004483
      f-2     :     0.006811
      f+3     :     0.007180
      f-3     :     0.003819
 65 H s       :     0.815664  s :     0.815664
      pz      :     0.019200  p :     0.065342
      px      :     0.015062
      py      :     0.031080
 66 H s       :     0.822579  s :     0.822579
      pz      :     0.012069  p :     0.050430
      px      :     0.022851
      py      :     0.015510
 67 H s       :     0.819192  s :     0.819192
      pz      :     0.015028  p :     0.052842
      px      :     0.019912
      py      :     0.017901
 68 H s       :     0.825643  s :     0.825643
      pz      :     0.013511  p :     0.062479
      px      :     0.014244
      py      :     0.034725
 69 H s       :     0.819588  s :     0.819588
      pz      :     0.028008  p :     0.062392
      px      :     0.014611
      py      :     0.019772
 70 H s       :     0.823784  s :     0.823784
      pz      :     0.017568  p :     0.063535
      px      :     0.020307
      py      :     0.025660
 71 H s       :     0.820699  s :     0.820699
      pz      :     0.012565  p :     0.056245
      px      :     0.012299
      py      :     0.031381
 72 H s       :     0.824177  s :     0.824177
      pz      :     0.011200  p :     0.057375
      px      :     0.032844
      py      :     0.013331
 73 H s       :     0.820473  s :     0.820473
      pz      :     0.015727  p :     0.060323
      px      :     0.014469
      py      :     0.030127
 74 H s       :     0.822327  s :     0.822327
      pz      :     0.021666  p :     0.060248
      px      :     0.020079
      py      :     0.018503
 75 C s       :     2.763662  s :     2.763662
      pz      :     0.992188  p :     3.019110
      px      :     1.014288
      py      :     1.012633
      dz2     :     0.107876  d :     0.438827
      dxz     :     0.041911
      dyz     :     0.092996
      dx2y2   :     0.105868
      dxy     :     0.090176
      f0      :     0.004400  f :     0.045199
      f+1     :     0.004914
      f-1     :     0.008697
      f+2     :     0.004986
      f-2     :     0.007762
      f+3     :     0.005160
      f-3     :     0.009281
 76 C s       :     2.775267  s :     2.775267
      pz      :     1.014771  p :     3.019631
      px      :     1.008177
      py      :     0.996684
      dz2     :     0.092340  d :     0.415000
      dxz     :     0.069238
      dyz     :     0.104324
      dx2y2   :     0.071714
      dxy     :     0.077384
      f0      :     0.009721  f :     0.041956
      f+1     :     0.004055
      f-1     :     0.006004
      f+2     :     0.005494
      f-2     :     0.008010
      f+3     :     0.004612
      f-3     :     0.004060
 77 C s       :     2.778092  s :     2.778092
      pz      :     1.010366  p :     3.026617
      px      :     1.013604
      py      :     1.002647
      dz2     :     0.088762  d :     0.404342
      dxz     :     0.085524
      dyz     :     0.068763
      dx2y2   :     0.066336
      dxy     :     0.094956
      f0      :     0.005708  f :     0.041823
      f+1     :     0.006524
      f-1     :     0.006147
      f+2     :     0.008650
      f-2     :     0.003774
      f+3     :     0.003660
      f-3     :     0.007360
 78 C s       :     2.795841  s :     2.795841
      pz      :     0.987835  p :     3.017923
      px      :     1.016893
      py      :     1.013195
      dz2     :     0.078639  d :     0.374496
      dxz     :     0.058595
      dyz     :     0.101032
      dx2y2   :     0.077630
      dxy     :     0.058601
      f0      :     0.005878  f :     0.036125
      f+1     :     0.005484
      f-1     :     0.005814
      f+2     :     0.003430
      f-2     :     0.006193
      f+3     :     0.005936
      f-3     :     0.003390
 79 C s       :     2.769707  s :     2.769707
      pz      :     0.984832  p :     3.035336
      px      :     1.020431
      py      :     1.030073
      dz2     :     0.086796  d :     0.389354
      dxz     :     0.097333
      dyz     :     0.060051
      dx2y2   :     0.076711
      dxy     :     0.068462
      f0      :     0.005520  f :     0.041898
      f+1     :     0.004807
      f-1     :     0.008733
      f+2     :     0.006003
      f-2     :     0.004995
      f+3     :     0.007470
      f-3     :     0.004370
 80 H s       :     0.820721  s :     0.820721
      pz      :     0.012455  p :     0.056044
      px      :     0.029468
      py      :     0.014121
 81 H s       :     0.820965  s :     0.820965
      pz      :     0.028927  p :     0.055573
      px      :     0.012811
      py      :     0.013835
 82 H s       :     0.819984  s :     0.819984
      pz      :     0.015854  p :     0.057615
      px      :     0.016347
      py      :     0.025414
 83 H s       :     0.823470  s :     0.823470
      pz      :     0.011058  p :     0.050711
      px      :     0.026969
      py      :     0.012684
 84 H s       :     0.823069  s :     0.823069
      pz      :     0.010891  p :     0.053160
      px      :     0.024739
      py      :     0.017530
 85 H s       :     0.820302  s :     0.820302
      pz      :     0.025807  p :     0.057837
      px      :     0.019918
      py      :     0.012113
 86 H s       :     0.824920  s :     0.824920
      pz      :     0.010928  p :     0.052545
      px      :     0.031026
      py      :     0.010592
 87 H s       :     0.819772  s :     0.819772
      pz      :     0.023192  p :     0.059437
      px      :     0.017938
      py      :     0.018307
 88 H s       :     0.815679  s :     0.815679
      pz      :     0.019892  p :     0.055402
      px      :     0.023672
      py      :     0.011839
 89 H s       :     0.814583  s :     0.814583
      pz      :     0.014724  p :     0.068184
      px      :     0.022836
      py      :     0.030624


                      *****************************
                      * 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      6.1440     6.0000    -0.1440     3.9097     3.9097    -0.0000
  1 C      6.1786     6.0000    -0.1786     3.9059     3.9059    -0.0000
  2 C      6.1161     6.0000    -0.1161     3.8392     3.8392    -0.0000
  3 C      6.2256     6.0000    -0.2256     3.9121     3.9121     0.0000
  4 C      6.1141     6.0000    -0.1141     3.9164     3.9164    -0.0000
  5 H      0.9183     1.0000     0.0817     0.9785     0.9785    -0.0000
  6 H      0.9397     1.0000     0.0603     0.9833     0.9833    -0.0000
  7 H      0.9182     1.0000     0.0818     0.9739     0.9739    -0.0000
  8 H      0.9210     1.0000     0.0790     0.9732     0.9732     0.0000
  9 H      0.9703     1.0000     0.0297     1.0198     1.0198    -0.0000
 10 H      0.9084     1.0000     0.0916     0.9728     0.9728    -0.0000
 11 H      0.9090     1.0000     0.0910     0.9727     0.9727     0.0000
 12 H      0.9102     1.0000     0.0898     0.9726     0.9726     0.0000
 13 H      0.9163     1.0000     0.0837     0.9805     0.9805    -0.0000
 14 H      0.9194     1.0000     0.0806     0.9794     0.9794     0.0000
 15 C      6.2189     6.0000    -0.2189     3.9385     3.9385     0.0000
 16 C      6.0994     6.0000    -0.0994     3.8301     3.8301     0.0000
 17 C      6.2083     6.0000    -0.2083     3.9417     3.9417     0.0000
 18 C      6.1163     6.0000    -0.1163     3.9185     3.9185     0.0000
 19 C      6.1877     6.0000    -0.1877     3.8751     3.8751    -0.0000
 20 H      0.9051     1.0000     0.0949     0.9721     0.9721     0.0000
 21 H      0.9167     1.0000     0.0833     0.9782     0.9782     0.0000
 22 H      0.9203     1.0000     0.0797     0.9759     0.9759     0.0000
 23 H      0.9269     1.0000     0.0731     0.9874     0.9874     0.0000
 24 H      0.9108     1.0000     0.0892     0.9783     0.9783     0.0000
 25 H      0.9167     1.0000     0.0833     0.9667     0.9667     0.0000
 26 H      0.9026     1.0000     0.0974     0.9767     0.9767    -0.0000
 27 H      0.9158     1.0000     0.0842     0.9768     0.9768     0.0000
 28 H      0.9071     1.0000     0.0929     0.9682     0.9682    -0.0000
 29 H      0.9395     1.0000     0.0605     0.9717     0.9717    -0.0000
 30 C      6.1758     6.0000    -0.1758     3.9027     3.9027     0.0000
 31 C      6.1775     6.0000    -0.1775     3.8965     3.8965     0.0000
 32 C      6.1781     6.0000    -0.1781     3.8682     3.8682     0.0000
 33 C      6.1424     6.0000    -0.1424     3.8931     3.8931     0.0000
 34 C      6.1451     6.0000    -0.1451     3.8809     3.8809     0.0000
 35 H      0.9144     1.0000     0.0856     0.9755     0.9755     0.0000
 36 H      0.9104     1.0000     0.0896     0.9742     0.9742    -0.0000
 37 H      0.9038     1.0000     0.0962     0.9719     0.9719     0.0000
 38 H      0.9191     1.0000     0.0809     0.9808     0.9808     0.0000
 39 H      0.9472     1.0000     0.0528     0.9790     0.9790     0.0000
 40 H      0.9035     1.0000     0.0965     0.9697     0.9697    -0.0000
 41 H      0.9287     1.0000     0.0713     0.9858     0.9858     0.0000
 42 H      0.9239     1.0000     0.0761     0.9807     0.9807     0.0000
 43 H      0.9234     1.0000     0.0766     0.9803     0.9803     0.0000
 44 H      0.9087     1.0000     0.0913     0.9734     0.9734     0.0000
 45 C      6.1734     6.0000    -0.1734     3.9081     3.9081    -0.0000
 46 C      6.1310     6.0000    -0.1310     3.8923     3.8923     0.0000
 47 C      6.1882     6.0000    -0.1882     3.8796     3.8796     0.0000
 48 C      6.2006     6.0000    -0.2006     3.8816     3.8816    -0.0000
 49 C      6.1572     6.0000    -0.1572     3.8804     3.8804    -0.0000
 50 H      0.9118     1.0000     0.0882     0.9757     0.9757     0.0000
 51 H      0.9215     1.0000     0.0785     0.9750     0.9750     0.0000
 52 H      0.9237     1.0000     0.0763     0.9804     0.9804    -0.0000
 53 H      0.9061     1.0000     0.0939     0.9782     0.9782     0.0000
 54 H      0.9154     1.0000     0.0846     0.9714     0.9714    -0.0000
 55 H      0.9162     1.0000     0.0838     0.9755     0.9755    -0.0000
 56 H      0.9113     1.0000     0.0887     0.9727     0.9727     0.0000
 57 H      0.9104     1.0000     0.0896     0.9707     0.9707    -0.0000
 58 H      0.9122     1.0000     0.0878     0.9716     0.9716     0.0000
 59 H      0.9206     1.0000     0.0794     0.9783     0.9783    -0.0000
 60 C      6.1519     6.0000    -0.1519     3.9011     3.9011     0.0000
 61 C      6.1429     6.0000    -0.1429     3.8974     3.8974     0.0000
 62 C      6.1875     6.0000    -0.1875     3.8929     3.8929     0.0000
 63 C      6.1777     6.0000    -0.1777     3.8856     3.8856    -0.0000
 64 C      6.1539     6.0000    -0.1539     3.8998     3.8998     0.0000
 65 H      0.9286     1.0000     0.0714     0.9762     0.9762    -0.0000
 66 H      0.9044     1.0000     0.0956     0.9717     0.9717     0.0000
 67 H      0.9162     1.0000     0.0838     0.9727     0.9727    -0.0000
 68 H      0.9294     1.0000     0.0706     0.9774     0.9774     0.0000
 69 H      0.9217     1.0000     0.0783     0.9755     0.9755     0.0000
 70 H      0.9101     1.0000     0.0899     0.9729     0.9729    -0.0000
 71 H      0.9191     1.0000     0.0809     0.9712     0.9712     0.0000
 72 H      0.9123     1.0000     0.0877     0.9766     0.9766     0.0000
 73 H      0.9237     1.0000     0.0763     0.9789     0.9789     0.0000
 74 H      0.9176     1.0000     0.0824     0.9740     0.9740     0.0000
 75 C      6.1771     6.0000    -0.1771     3.8667     3.8667     0.0000
 76 C      6.1796     6.0000    -0.1796     3.8966     3.8966     0.0000
 77 C      6.1544     6.0000    -0.1544     3.8782     3.8782     0.0000
 78 C      6.1853     6.0000    -0.1853     3.9053     3.9053     0.0000
 79 C      6.1335     6.0000    -0.1335     3.8937     3.8937     0.0000
 80 H      0.9212     1.0000     0.0788     0.9746     0.9746     0.0000
 81 H      0.9285     1.0000     0.0715     0.9737     0.9737     0.0000
 82 H      0.9175     1.0000     0.0825     0.9733     0.9733     0.0000
 83 H      0.9159     1.0000     0.0841     0.9734     0.9734    -0.0000
 84 H      0.9137     1.0000     0.0863     0.9723     0.9723    -0.0000
 85 H      0.9208     1.0000     0.0792     0.9767     0.9767    -0.0000
 86 H      0.9144     1.0000     0.0856     0.9763     0.9763     0.0000
 87 H      0.9067     1.0000     0.0933     0.9729     0.9729     0.0000
 88 H      0.9151     1.0000     0.0849     0.9756     0.9756     0.0000
 89 H      0.9164     1.0000     0.0836     0.9891     0.9891     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9753 B(  0-C ,  4-C ) :   0.9786 B(  0-C ,  5-H ) :   0.9900 
B(  0-C ,  6-H ) :   0.9984 B(  1-C ,  2-C ) :   0.9618 B(  1-C ,  7-H ) :   0.9946 
B(  1-C ,  8-H ) :   0.9951 B(  2-C ,  3-C ) :   0.9609 B(  2-C ,  9-H ) :   0.9980 
B(  2-C , 10-H ) :   0.9807 B(  3-C ,  4-C ) :   0.9770 B(  3-C , 11-H ) :   0.9982 
B(  3-C , 12-H ) :   0.9875 B(  4-C , 13-H ) :   0.9908 B(  4-C , 14-H ) :   0.9931 
B( 15-C , 16-C ) :   0.9696 B( 15-C , 19-C ) :   0.9793 B( 15-C , 20-H ) :   0.9898 
B( 15-C , 21-H ) :   0.9993 B( 16-C , 17-C ) :   0.9537 B( 16-C , 22-H ) :   0.9989 
B( 16-C , 23-H ) :   0.9940 B( 17-C , 18-C ) :   0.9981 B( 17-C , 24-H ) :   0.9963 
B( 17-C , 25-H ) :   0.9922 B( 18-C , 19-C ) :   0.9668 B( 18-C , 26-H ) :   0.9856 
B( 18-C , 27-H ) :   0.9993 B( 19-C , 28-H ) :   0.9929 B( 19-C , 29-H ) :   0.9919 
B( 30-C , 31-C ) :   0.9739 B( 30-C , 34-C ) :   0.9693 B( 30-C , 35-H ) :   0.9948 
B( 30-C , 36-H ) :   0.9906 B( 31-C , 32-C ) :   0.9617 B( 31-C , 37-H ) :   0.9850 
B( 31-C , 38-H ) :   0.9979 B( 32-C , 33-C ) :   0.9630 B( 32-C , 39-H ) :   0.9977 
B( 32-C , 40-H ) :   0.9885 B( 33-C , 34-C ) :   0.9625 B( 33-C , 41-H ) :   1.0006 
B( 33-C , 42-H ) :   0.9919 B( 34-C , 43-H ) :   0.9971 B( 34-C , 44-H ) :   0.9856 
B( 45-C , 46-C ) :   0.9738 B( 45-C , 49-C ) :   0.9739 B( 45-C , 50-H ) :   0.9893 
B( 45-C , 51-H ) :   0.9939 B( 46-C , 47-C ) :   0.9695 B( 46-C , 52-H ) :   0.9955 
B( 46-C , 53-H ) :   0.9852 B( 47-C , 48-C ) :   0.9628 B( 47-C , 54-H ) :   0.9888 
B( 47-C , 55-H ) :   0.9937 B( 48-C , 49-C ) :   0.9588 B( 48-C , 56-H ) :   0.9953 
B( 48-C , 57-H ) :   0.9892 B( 49-C , 58-H ) :   0.9926 B( 49-C , 59-H ) :   0.9935 
B( 60-C , 61-C ) :   0.9767 B( 60-C , 64-C ) :   0.9735 B( 60-C , 65-H ) :   0.9993 
B( 60-C , 66-H ) :   0.9825 B( 61-C , 62-C ) :   0.9688 B( 61-C , 67-H ) :   0.9875 
B( 61-C , 68-H ) :   0.9929 B( 62-C , 63-C ) :   0.9641 B( 62-C , 69-H ) :   0.9960 
B( 62-C , 70-H ) :   0.9877 B( 63-C , 64-C ) :   0.9712 B( 63-C , 71-H ) :   0.9979 
B( 63-C , 72-H ) :   0.9915 B( 64-C , 73-H ) :   0.9940 B( 64-C , 74-H ) :   0.9890 
B( 75-C , 76-C ) :   0.9608 B( 75-C , 79-C ) :   0.9619 B( 75-C , 80-H ) :   0.9958 
B( 75-C , 81-H ) :   0.9937 B( 76-C , 77-C ) :   0.9717 B( 76-C , 82-H ) :   0.9974 
B( 76-C , 83-H ) :   0.9936 B( 77-C , 78-C ) :   0.9648 B( 77-C , 84-H ) :   0.9882 
B( 77-C , 85-H ) :   0.9944 B( 78-C , 79-C ) :   0.9764 B( 78-C , 86-H ) :   0.9926 
B( 78-C , 87-H ) :   0.9937 B( 79-C , 88-H ) :   0.9857 B( 79-C , 89-H ) :   0.9961 


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

Total SCF time: 0 days 0 hours 3 min 56 sec 

Total time                  ....     236.249 sec
Sum of individual times     ....     232.478 sec  ( 98.4%)

Fock matrix formation       ....     218.953 sec  ( 92.7%)
  Split-RI-J                ....      19.690 sec  (  9.0% of F)
  Chain of spheres X        ....     198.378 sec  ( 90.6% of F)
Diagonalization             ....       2.067 sec  (  0.9%)
Density matrix formation    ....       0.322 sec  (  0.1%)
Population analysis         ....       0.527 sec  (  0.2%)
Initial guess               ....       1.903 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.678 sec  (  0.7%)
SOSCF solution              ....       1.903 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 287.4 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.827 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 (    1.661 sec)
  Aux angular momentum 1               ... done (    2.611 sec)
  Aux angular momentum 2               ... done (    2.715 sec)
  Aux angular momentum 3               ... done (    1.788 sec)
  Aux angular momentum 4               ... done (    0.739 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.891 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.765 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.648 sec

  Phase 2 completed in     7.312 sec
RI-Integral transformation completed in    17.212 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 =  1256.754 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062136514 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                  ...    24172
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4109.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6517e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.5099e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   7.7844e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4782e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.2801e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   8.7417e-05 (   9.0 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                  ...   405043
Total number of batches                      ...     6378
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4500
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 :   -0.151741
   1 C :   -0.186737
   2 C :   -0.123687
   3 C :   -0.233655
   4 C :   -0.121822
   5 H :    0.085777
   6 H :    0.064241
   7 H :    0.085776
   8 H :    0.082927
   9 H :    0.033628
  10 H :    0.095685
  11 H :    0.094895
  12 H :    0.093735
  13 H :    0.087722
  14 H :    0.084474
  15 C :   -0.225717
  16 C :   -0.109105
  17 C :   -0.216267
  18 C :   -0.124657
  19 C :   -0.196716
  20 H :    0.098773
  21 H :    0.087153
  22 H :    0.083991
  23 H :    0.077942
  24 H :    0.093037
  25 H :    0.087394
  26 H :    0.101200
  27 H :    0.088156
  28 H :    0.097122
  29 H :    0.065311
  30 C :   -0.183459
  31 C :   -0.184730
  32 C :   -0.185447
  33 C :   -0.149774
  34 C :   -0.152793
  35 H :    0.089335
  36 H :    0.093304
  37 H :    0.099803
  38 H :    0.084725
  39 H :    0.056402
  40 H :    0.100440
  41 H :    0.074724
  42 H :    0.080039
  43 H :    0.080421
  44 H :    0.095109
  45 C :   -0.180939
  46 C :   -0.138146
  47 C :   -0.195992
  48 C :   -0.208204
  49 C :   -0.164553
  50 H :    0.091878
  51 H :    0.082329
  52 H :    0.080049
  53 H :    0.097635
  54 H :    0.088431
  55 H :    0.087481
  56 H :    0.092476
  57 H :    0.093214
  58 H :    0.091472
  59 H :    0.083107
  60 C :   -0.159972
  61 C :   -0.150629
  62 C :   -0.194554
  63 C :   -0.185229
  64 C :   -0.161464
  65 H :    0.075243
  66 H :    0.099414
  67 H :    0.087878
  68 H :    0.074149
  69 H :    0.082123
  70 H :    0.093479
  71 H :    0.084623
  72 H :    0.091406
  73 H :    0.080061
  74 H :    0.086138
  75 C :   -0.184657
  76 C :   -0.187535
  77 C :   -0.161806
  78 C :   -0.193155
  79 C :   -0.140455
  80 H :    0.082573
  81 H :    0.075409
  82 H :    0.086317
  83 H :    0.087846
  84 H :    0.090029
  85 H :    0.082992
  86 H :    0.089349
  87 H :    0.097051
  88 H :    0.088730
  89 H :    0.087479
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.269150
   1 C :   -0.251915
   2 C :   -0.236671
   3 C :   -0.248069
   4 C :   -0.236319
   5 H :    0.126943
   6 H :    0.127781
   7 H :    0.120010
   8 H :    0.122537
   9 H :    0.133272
  10 H :    0.124742
  11 H :    0.119294
  12 H :    0.126494
  13 H :    0.123317
  14 H :    0.125491
  15 C :   -0.230589
  16 C :   -0.270635
  17 C :   -0.248141
  18 C :   -0.224623
  19 C :   -0.244046
  20 H :    0.123080
  21 H :    0.117759
  22 H :    0.134253
  23 H :    0.123705
  24 H :    0.115561
  25 H :    0.132123
  26 H :    0.119950
  27 H :    0.124245
  28 H :    0.104153
  29 H :    0.117107
  30 C :   -0.240398
  31 C :   -0.224693
  32 C :   -0.255005
  33 C :   -0.252716
  34 C :   -0.247755
  35 H :    0.119668
  36 H :    0.125126
  37 H :    0.113518
  38 H :    0.117249
  39 H :    0.124708
  40 H :    0.121413
  41 H :    0.122689
  42 H :    0.126172
  43 H :    0.125324
  44 H :    0.127324
  45 C :   -0.242204
  46 C :   -0.228131
  47 C :   -0.251588
  48 C :   -0.241354
  49 C :   -0.246340
  50 H :    0.116241
  51 H :    0.126208
  52 H :    0.118729
  53 H :    0.121209
  54 H :    0.125558
  55 H :    0.118945
  56 H :    0.118582
  57 H :    0.120506
  58 H :    0.125267
  59 H :    0.117889
  60 C :   -0.249167
  61 C :   -0.236762
  62 C :   -0.243005
  63 C :   -0.244328
  64 C :   -0.242062
  65 H :    0.120519
  66 H :    0.128815
  67 H :    0.129698
  68 H :    0.113537
  69 H :    0.119685
  70 H :    0.114451
  71 H :    0.124714
  72 H :    0.120256
  73 H :    0.120878
  74 H :    0.119142
  75 C :   -0.269805
  76 C :   -0.255348
  77 C :   -0.254140
  78 C :   -0.228557
  79 C :   -0.239431
  80 H :    0.124834
  81 H :    0.125075
  82 H :    0.124048
  83 H :    0.127522
  84 H :    0.125525
  85 H :    0.123571
  86 H :    0.124384
  87 H :    0.122597
  88 H :    0.130620
  89 H :    0.118937

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.753100  s :     2.753100
      pz      :     0.991238  p :     2.994272
      px      :     1.003092
      py      :     0.999942
      dz2     :     0.064334  d :     0.469262
      dxz     :     0.116984
      dyz     :     0.115643
      dx2y2   :     0.074684
      dxy     :     0.097617
      f0      :     0.006919  f :     0.052515
      f+1     :     0.010685
      f-1     :     0.005496
      f+2     :     0.007518
      f-2     :     0.008022
      f+3     :     0.009391
      f-3     :     0.004484
  1 C s       :     2.770475  s :     2.770475
      pz      :     0.993142  p :     2.992931
      px      :     0.993252
      py      :     1.006538
      dz2     :     0.101080  d :     0.440721
      dxz     :     0.099115
      dyz     :     0.081886
      dx2y2   :     0.054880
      dxy     :     0.103760
      f0      :     0.008294  f :     0.047788
      f+1     :     0.009108
      f-1     :     0.005045
      f+2     :     0.009155
      f-2     :     0.006371
      f+3     :     0.004537
      f-3     :     0.005277
  2 C s       :     2.796837  s :     2.796837
      pz      :     0.998531  p :     3.001786
      px      :     0.998850
      py      :     1.004405
      dz2     :     0.084398  d :     0.395340
      dxz     :     0.106995
      dyz     :     0.042603
      dx2y2   :     0.087625
      dxy     :     0.073719
      f0      :     0.006223  f :     0.042708
      f+1     :     0.006429
      f-1     :     0.006319
      f+2     :     0.003970
      f-2     :     0.007719
      f+3     :     0.007331
      f-3     :     0.004716
  3 C s       :     2.779296  s :     2.779296
      pz      :     0.995901  p :     3.005178
      px      :     0.999631
      py      :     1.009646
      dz2     :     0.093986  d :     0.418612
      dxz     :     0.065764
      dyz     :     0.098709
      dx2y2   :     0.065270
      dxy     :     0.094883
      f0      :     0.006777  f :     0.044983
      f+1     :     0.008036
      f-1     :     0.006480
      f+2     :     0.006657
      f-2     :     0.004919
      f+3     :     0.005460
      f-3     :     0.006656
  4 C s       :     2.761267  s :     2.761267
      pz      :     0.993342  p :     3.001298
      px      :     1.002287
      py      :     1.005668
      dz2     :     0.094953  d :     0.425292
      dxz     :     0.105017
      dyz     :     0.074704
      dx2y2   :     0.101938
      dxy     :     0.048679
      f0      :     0.007574  f :     0.048463
      f+1     :     0.006851
      f-1     :     0.008185
      f+2     :     0.007273
      f-2     :     0.008157
      f+3     :     0.005789
      f-3     :     0.004633
  5 H s       :     0.810281  s :     0.810281
      pz      :     0.021516  p :     0.062776
      px      :     0.020113
      py      :     0.021146
  6 H s       :     0.808821  s :     0.808821
      pz      :     0.020811  p :     0.063398
      px      :     0.016596
      py      :     0.025991
  7 H s       :     0.814156  s :     0.814156
      pz      :     0.017598  p :     0.065834
      px      :     0.016969
      py      :     0.031267
  8 H s       :     0.816353  s :     0.816353
      pz      :     0.014015  p :     0.061110
      px      :     0.026712
      py      :     0.020383
  9 H s       :     0.804518  s :     0.804518
      pz      :     0.012430  p :     0.062210
      px      :     0.014935
      py      :     0.034845
 10 H s       :     0.815430  s :     0.815430
      pz      :     0.025991  p :     0.059828
      px      :     0.020914
      py      :     0.012923
 11 H s       :     0.813137  s :     0.813137
      pz      :     0.014837  p :     0.067569
      px      :     0.029871
      py      :     0.022861
 12 H s       :     0.814385  s :     0.814385
      pz      :     0.025817  p :     0.059121
      px      :     0.012293
      py      :     0.021011
 13 H s       :     0.809552  s :     0.809552
      pz      :     0.021234  p :     0.067131
      px      :     0.031144
      py      :     0.014753
 14 H s       :     0.808234  s :     0.808234
      pz      :     0.014227  p :     0.066275
      px      :     0.017021
      py      :     0.035027
 15 C s       :     2.778785  s :     2.778785
      pz      :     1.003562  p :     2.997983
      px      :     0.989033
      py      :     1.005389
      dz2     :     0.059902  d :     0.409956
      dxz     :     0.106523
      dyz     :     0.085545
      dx2y2   :     0.055778
      dxy     :     0.102209
      f0      :     0.005947  f :     0.043865
      f+1     :     0.006121
      f-1     :     0.006324
      f+2     :     0.006117
      f-2     :     0.006790
      f+3     :     0.005417
      f-3     :     0.007148
 16 C s       :     2.755807  s :     2.755807
      pz      :     1.004075  p :     3.010850
      px      :     1.011514
      py      :     0.995261
      dz2     :     0.069995  d :     0.453642
      dxz     :     0.113277
      dyz     :     0.071891
      dx2y2   :     0.113209
      dxy     :     0.085269
      f0      :     0.004864  f :     0.050337
      f+1     :     0.009479
      f-1     :     0.004986
      f+2     :     0.007497
      f-2     :     0.006928
      f+3     :     0.008433
      f-3     :     0.008151
 17 C s       :     2.771358  s :     2.771358
      pz      :     0.980833  p :     2.996894
      px      :     1.017338
      py      :     0.998723
      dz2     :     0.094681  d :     0.432331
      dxz     :     0.063126
      dyz     :     0.089687
      dx2y2   :     0.074797
      dxy     :     0.110041
      f0      :     0.005033  f :     0.047558
      f+1     :     0.005377
      f-1     :     0.007772
      f+2     :     0.008139
      f-2     :     0.006027
      f+3     :     0.008440
      f-3     :     0.006770
 18 C s       :     2.787023  s :     2.787023
      pz      :     0.999604  p :     3.002502
      px      :     0.997425
      py      :     1.005473
      dz2     :     0.063752  d :     0.392936
      dxz     :     0.090443
      dyz     :     0.091793
      dx2y2   :     0.101369
      dxy     :     0.045578
      f0      :     0.008013  f :     0.042161
      f+1     :     0.005021
      f-1     :     0.004580
      f+2     :     0.006859
      f-2     :     0.006751
      f+3     :     0.005562
      f-3     :     0.005376
 19 C s       :     2.772137  s :     2.772137
      pz      :     1.008292  p :     3.025652
      px      :     0.998657
      py      :     1.018703
      dz2     :     0.097727  d :     0.404071
      dxz     :     0.086950
      dyz     :     0.059380
      dx2y2   :     0.081696
      dxy     :     0.078318
      f0      :     0.005317  f :     0.042186
      f+1     :     0.007434
      f-1     :     0.004965
      f+2     :     0.005787
      f-2     :     0.007185
      f+3     :     0.006669
      f-3     :     0.004828
 20 H s       :     0.815287  s :     0.815287
      pz      :     0.017740  p :     0.061633
      px      :     0.024671
      py      :     0.019222
 21 H s       :     0.815018  s :     0.815018
      pz      :     0.027057  p :     0.067223
      px      :     0.019304
      py      :     0.020862
 22 H s       :     0.801701  s :     0.801701
      pz      :     0.017467  p :     0.064046
      px      :     0.012709
      py      :     0.033870
 23 H s       :     0.809583  s :     0.809583
      pz      :     0.029240  p :     0.066713
      px      :     0.022171
      py      :     0.015301
 24 H s       :     0.814258  s :     0.814258
      pz      :     0.015565  p :     0.070182
      px      :     0.027586
      py      :     0.027030
 25 H s       :     0.814492  s :     0.814492
      pz      :     0.027597  p :     0.053385
      px      :     0.010597
      py      :     0.015192
 26 H s       :     0.815821  s :     0.815821
      pz      :     0.017424  p :     0.064229
      px      :     0.032672
      py      :     0.014133
 27 H s       :     0.811408  s :     0.811408
      pz      :     0.020339  p :     0.064347
      px      :     0.013352
      py      :     0.030656
 28 H s       :     0.818799  s :     0.818799
      pz      :     0.038045  p :     0.077047
      px      :     0.017391
      py      :     0.021611
 29 H s       :     0.816639  s :     0.816639
      pz      :     0.015982  p :     0.066254
      px      :     0.016533
      py      :     0.033739
 30 C s       :     2.794148  s :     2.794148
      pz      :     0.998241  p :     3.001916
      px      :     1.017053
      py      :     0.986621
      dz2     :     0.062417  d :     0.401502
      dxz     :     0.097462
      dyz     :     0.097119
      dx2y2   :     0.067275
      dxy     :     0.077229
      f0      :     0.006207  f :     0.042832
      f+1     :     0.004502
      f-1     :     0.008535
      f+2     :     0.007241
      f-2     :     0.005653
      f+3     :     0.003530
      f-3     :     0.007165
 31 C s       :     2.792599  s :     2.792599
      pz      :     0.990519  p :     3.009136
      px      :     1.026220
      py      :     0.992396
      dz2     :     0.086419  d :     0.382772
      dxz     :     0.063374
      dyz     :     0.100839
      dx2y2   :     0.074407
      dxy     :     0.057734
      f0      :     0.006697  f :     0.040186
      f+1     :     0.006413
      f-1     :     0.006547
      f+2     :     0.004126
      f-2     :     0.007979
      f+3     :     0.004972
      f-3     :     0.003452
 32 C s       :     2.784071  s :     2.784071
      pz      :     0.984334  p :     3.000533
      px      :     1.006103
      py      :     1.010095
      dz2     :     0.084588  d :     0.424515
      dxz     :     0.090824
      dyz     :     0.082711
      dx2y2   :     0.066369
      dxy     :     0.100023
      f0      :     0.007013  f :     0.045885
      f+1     :     0.005167
      f-1     :     0.008381
      f+2     :     0.008665
      f-2     :     0.004408
      f+3     :     0.004965
      f-3     :     0.007286
 33 C s       :     2.775351  s :     2.775351
      pz      :     0.985976  p :     3.007057
      px      :     1.014048
      py      :     1.007032
      dz2     :     0.088235  d :     0.423932
      dxz     :     0.064945
      dyz     :     0.110236
      dx2y2   :     0.095070
      dxy     :     0.065446
      f0      :     0.007784  f :     0.046376
      f+1     :     0.005517
      f-1     :     0.007627
      f+2     :     0.004740
      f-2     :     0.007003
      f+3     :     0.007753
      f-3     :     0.005952
 34 C s       :     2.786679  s :     2.786679
      pz      :     0.993482  p :     2.998071
      px      :     1.008797
      py      :     0.995792
      dz2     :     0.103866  d :     0.418210
      dxz     :     0.076326
      dyz     :     0.098122
      dx2y2   :     0.040290
      dxy     :     0.099606
      f0      :     0.008316  f :     0.044795
      f+1     :     0.005845
      f-1     :     0.007979
      f+2     :     0.008257
      f-2     :     0.006203
      f+3     :     0.003478
      f-3     :     0.004716
 35 H s       :     0.816358  s :     0.816358
      pz      :     0.025617  p :     0.063974
      px      :     0.024217
      py      :     0.014140
 36 H s       :     0.814679  s :     0.814679
      pz      :     0.015749  p :     0.060195
      px      :     0.025761
      py      :     0.018684
 37 H s       :     0.819535  s :     0.819535
      pz      :     0.013827  p :     0.066947
      px      :     0.037349
      py      :     0.015771
 38 H s       :     0.814328  s :     0.814328
      pz      :     0.022056  p :     0.068424
      px      :     0.020212
      py      :     0.026156
 39 H s       :     0.818021  s :     0.818021
      pz      :     0.021111  p :     0.057271
      px      :     0.023940
      py      :     0.012221
 40 H s       :     0.815510  s :     0.815510
      pz      :     0.013769  p :     0.063077
      px      :     0.024641
      py      :     0.024666
 41 H s       :     0.813858  s :     0.813858
      pz      :     0.029145  p :     0.063453
      px      :     0.018339
      py      :     0.015968
 42 H s       :     0.810521  s :     0.810521
      pz      :     0.014546  p :     0.063307
      px      :     0.034596
      py      :     0.014165
 43 H s       :     0.811114  s :     0.811114
      pz      :     0.014521  p :     0.063563
      px      :     0.024356
      py      :     0.024686
 44 H s       :     0.815049  s :     0.815049
      pz      :     0.013561  p :     0.057628
      px      :     0.027670
      py      :     0.016397
 45 C s       :     2.773963  s :     2.773963
      pz      :     0.993512  p :     3.002812
      px      :     1.009828
      py      :     0.999472
      dz2     :     0.070093  d :     0.420251
      dxz     :     0.079900
      dyz     :     0.113411
      dx2y2   :     0.079356
      dxy     :     0.077491
      f0      :     0.006849  f :     0.045178
      f+1     :     0.004389
      f-1     :     0.007995
      f+2     :     0.006237
      f-2     :     0.008058
      f+3     :     0.005423
      f-3     :     0.006228
 46 C s       :     2.781317  s :     2.781317
      pz      :     0.994720  p :     3.005993
      px      :     1.014049
      py      :     0.997225
      dz2     :     0.077423  d :     0.397349
      dxz     :     0.063794
      dyz     :     0.094092
      dx2y2   :     0.091977
      dxy     :     0.070063
      f0      :     0.005568  f :     0.043471
      f+1     :     0.005377
      f-1     :     0.007166
      f+2     :     0.007417
      f-2     :     0.004670
      f+3     :     0.006970
      f-3     :     0.006303
 47 C s       :     2.790420  s :     2.790420
      pz      :     0.995102  p :     3.000844
      px      :     1.009489
      py      :     0.996253
      dz2     :     0.088213  d :     0.417359
      dxz     :     0.074367
      dyz     :     0.092968
      dx2y2   :     0.080244
      dxy     :     0.081567
      f0      :     0.006060  f :     0.042965
      f+1     :     0.006296
      f-1     :     0.006609
      f+2     :     0.006774
      f-2     :     0.005163
      f+3     :     0.006524
      f-3     :     0.005538
 48 C s       :     2.792579  s :     2.792579
      pz      :     0.999933  p :     3.005828
      px      :     1.022418
      py      :     0.983477
      dz2     :     0.078393  d :     0.401128
      dxz     :     0.080480
      dyz     :     0.098989
      dx2y2   :     0.044800
      dxy     :     0.098466
      f0      :     0.007494  f :     0.041820
      f+1     :     0.003692
      f-1     :     0.007950
      f+2     :     0.007414
      f-2     :     0.006013
      f+3     :     0.004999
      f-3     :     0.004257
 49 C s       :     2.775744  s :     2.775744
      pz      :     0.989955  p :     3.003941
      px      :     1.015985
      py      :     0.998001
      dz2     :     0.094459  d :     0.421034
      dxz     :     0.063270
      dyz     :     0.093403
      dx2y2   :     0.097597
      dxy     :     0.072306
      f0      :     0.004150  f :     0.045621
      f+1     :     0.005637
      f-1     :     0.009244
      f+2     :     0.006163
      f-2     :     0.007227
      f+3     :     0.007832
      f-3     :     0.005367
 50 H s       :     0.814935  s :     0.814935
      pz      :     0.017783  p :     0.068825
      px      :     0.032720
      py      :     0.018321
 51 H s       :     0.811647  s :     0.811647
      pz      :     0.022702  p :     0.062145
      px      :     0.016302
      py      :     0.023141
 52 H s       :     0.810738  s :     0.810738
      pz      :     0.018665  p :     0.070533
      px      :     0.034515
      py      :     0.017353
 53 H s       :     0.814603  s :     0.814603
      pz      :     0.031213  p :     0.064187
      px      :     0.014593
      py      :     0.018381
 54 H s       :     0.818473  s :     0.818473
      pz      :     0.012291  p :     0.055969
      px      :     0.029891
      py      :     0.013786
 55 H s       :     0.815497  s :     0.815497
      pz      :     0.030184  p :     0.065558
      px      :     0.020487
      py      :     0.014887
 56 H s       :     0.816245  s :     0.816245
      pz      :     0.021757  p :     0.065174
      px      :     0.024470
      py      :     0.018947
 57 H s       :     0.819704  s :     0.819704
      pz      :     0.012844  p :     0.059790
      px      :     0.021305
      py      :     0.025641
 58 H s       :     0.814814  s :     0.814814
      pz      :     0.030837  p :     0.059919
      px      :     0.017323
      py      :     0.011760
 59 H s       :     0.813230  s :     0.813230
      pz      :     0.015776  p :     0.068881
      px      :     0.036941
      py      :     0.016165
 60 C s       :     2.771009  s :     2.771009
      pz      :     0.999363  p :     3.002501
      px      :     0.992165
      py      :     1.010973
      dz2     :     0.087649  d :     0.427500
      dxz     :     0.091995
      dyz     :     0.095942
      dx2y2   :     0.077607
      dxy     :     0.074308
      f0      :     0.008937  f :     0.048158
      f+1     :     0.008915
      f-1     :     0.005724
      f+2     :     0.007771
      f-2     :     0.005198
      f+3     :     0.005642
      f-3     :     0.005971
 61 C s       :     2.778932  s :     2.778932
      pz      :     0.997938  p :     2.996274
      px      :     0.987690
      py      :     1.010646
      dz2     :     0.101204  d :     0.416172
      dxz     :     0.103954
      dyz     :     0.071577
      dx2y2   :     0.068614
      dxy     :     0.070823
      f0      :     0.007534  f :     0.045384
      f+1     :     0.008710
      f-1     :     0.008548
      f+2     :     0.003858
      f-2     :     0.007256
      f+3     :     0.003834
      f-3     :     0.005646
 62 C s       :     2.770939  s :     2.770939
      pz      :     0.989735  p :     3.014246
      px      :     0.996814
      py      :     1.027696
      dz2     :     0.086616  d :     0.413359
      dxz     :     0.087117
      dyz     :     0.084853
      dx2y2   :     0.067470
      dxy     :     0.087303
      f0      :     0.005853  f :     0.044461
      f+1     :     0.007631
      f-1     :     0.006767
      f+2     :     0.007572
      f-2     :     0.005434
      f+3     :     0.006838
      f-3     :     0.004364
 63 C s       :     2.780131  s :     2.780131
      pz      :     0.996452  p :     2.999184
      px      :     0.994213
      py      :     1.008518
      dz2     :     0.109784  d :     0.420400
      dxz     :     0.079486
      dyz     :     0.081110
      dx2y2   :     0.113653
      dxy     :     0.036367
      f0      :     0.007355  f :     0.044613
      f+1     :     0.008376
      f-1     :     0.006825
      f+2     :     0.006424
      f-2     :     0.007298
      f+3     :     0.003499
      f-3     :     0.004837
 64 C s       :     2.770513  s :     2.770513
      pz      :     0.989516  p :     3.002110
      px      :     0.999135
      py      :     1.013459
      dz2     :     0.069569  d :     0.422779
      dxz     :     0.112785
      dyz     :     0.086283
      dx2y2   :     0.082889
      dxy     :     0.071253
      f0      :     0.008778  f :     0.046661
      f+1     :     0.007381
      f-1     :     0.004922
      f+2     :     0.005317
      f-2     :     0.007647
      f+3     :     0.007882
      f-3     :     0.004734
 65 H s       :     0.808351  s :     0.808351
      pz      :     0.020965  p :     0.071130
      px      :     0.016445
      py      :     0.033719
 66 H s       :     0.815344  s :     0.815344
      pz      :     0.013600  p :     0.055841
      px      :     0.025084
      py      :     0.017157
 67 H s       :     0.811848  s :     0.811848
      pz      :     0.016741  p :     0.058454
      px      :     0.022004
      py      :     0.019709
 68 H s       :     0.818290  s :     0.818290
      pz      :     0.014918  p :     0.068174
      px      :     0.015713
      py      :     0.037543
 69 H s       :     0.812243  s :     0.812243
      pz      :     0.030614  p :     0.068072
      px      :     0.016020
      py      :     0.021437
 70 H s       :     0.816496  s :     0.816496
      pz      :     0.019145  p :     0.069054
      px      :     0.022140
      py      :     0.027769
 71 H s       :     0.813348  s :     0.813348
      pz      :     0.014041  p :     0.061938
      px      :     0.013652
      py      :     0.034245
 72 H s       :     0.816833  s :     0.816833
      pz      :     0.012556  p :     0.062911
      px      :     0.035691
      py      :     0.014665
 73 H s       :     0.813169  s :     0.813169
      pz      :     0.017376  p :     0.065953
      px      :     0.015891
      py      :     0.032686
 74 H s       :     0.815030  s :     0.815030
      pz      :     0.023712  p :     0.065827
      px      :     0.021950
      py      :     0.020165
 75 C s       :     2.761824  s :     2.761824
      pz      :     0.984116  p :     2.993215
      px      :     1.006125
      py      :     1.002975
      dz2     :     0.112437  d :     0.463593
      dxz     :     0.047506
      dyz     :     0.098253
      dx2y2   :     0.110109
      dxy     :     0.095287
      f0      :     0.005293  f :     0.051173
      f+1     :     0.005633
      f-1     :     0.009608
      f+2     :     0.005848
      f-2     :     0.008567
      f+3     :     0.006056
      f-3     :     0.010168
 76 C s       :     2.773483  s :     2.773483
      pz      :     1.005157  p :     2.993853
      px      :     1.000553
      py      :     0.988143
      dz2     :     0.096719  d :     0.440173
      dxz     :     0.074641
      dyz     :     0.109323
      dx2y2   :     0.077088
      dxy     :     0.082402
      f0      :     0.010433  f :     0.047838
      f+1     :     0.004955
      f-1     :     0.006888
      f+2     :     0.006537
      f-2     :     0.008828
      f+3     :     0.005343
      f-3     :     0.004854
 77 C s       :     2.776347  s :     2.776347
      pz      :     1.001615  p :     3.000600
      px      :     1.005658
      py      :     0.993328
      dz2     :     0.093734  d :     0.429541
      dxz     :     0.090959
      dyz     :     0.073601
      dx2y2   :     0.071713
      dxy     :     0.099535
      f0      :     0.006472  f :     0.047652
      f+1     :     0.007571
      f-1     :     0.006927
      f+2     :     0.009388
      f-2     :     0.004585
      f+3     :     0.004509
      f-3     :     0.008199
 78 C s       :     2.794108  s :     2.794108
      pz      :     0.979049  p :     2.992498
      px      :     1.009652
      py      :     1.003797
      dz2     :     0.084150  d :     0.400164
      dxz     :     0.063957
      dyz     :     0.105252
      dx2y2   :     0.082953
      dxy     :     0.063851
      f0      :     0.006766  f :     0.041788
      f+1     :     0.006268
      f-1     :     0.006757
      f+2     :     0.004164
      f-2     :     0.006865
      f+3     :     0.006771
      f-3     :     0.004197
 79 C s       :     2.767999  s :     2.767999
      pz      :     0.975625  p :     3.008790
      px      :     1.012069
      py      :     1.021095
      dz2     :     0.092042  d :     0.414942
      dxz     :     0.101912
      dyz     :     0.065307
      dx2y2   :     0.081362
      dxy     :     0.074318
      f0      :     0.006459  f :     0.047700
      f+1     :     0.005708
      f-1     :     0.009510
      f+2     :     0.006707
      f-2     :     0.005817
      f+3     :     0.008346
      f-3     :     0.005153
 80 H s       :     0.813378  s :     0.813378
      pz      :     0.013859  p :     0.061788
      px      :     0.032193
      py      :     0.015736
 81 H s       :     0.813587  s :     0.813587
      pz      :     0.031746  p :     0.061338
      px      :     0.014210
      py      :     0.015383
 82 H s       :     0.812644  s :     0.812644
      pz      :     0.017534  p :     0.063308
      px      :     0.017894
      py      :     0.027880
 83 H s       :     0.816174  s :     0.816174
      pz      :     0.012503  p :     0.056304
      px      :     0.029529
      py      :     0.014273
 84 H s       :     0.815797  s :     0.815797
      pz      :     0.012288  p :     0.058678
      px      :     0.026988
      py      :     0.019401
 85 H s       :     0.812977  s :     0.812977
      pz      :     0.028235  p :     0.063453
      px      :     0.021723
      py      :     0.013495
 86 H s       :     0.817531  s :     0.817531
      pz      :     0.012357  p :     0.058085
      px      :     0.033749
      py      :     0.011978
 87 H s       :     0.812398  s :     0.812398
      pz      :     0.025320  p :     0.065006
      px      :     0.019567
      py      :     0.020118
 88 H s       :     0.808466  s :     0.808466
      pz      :     0.021844  p :     0.060914
      px      :     0.025899
      py      :     0.013171
 89 H s       :     0.807356  s :     0.807356
      pz      :     0.016133  p :     0.073707
      px      :     0.024511
      py      :     0.033063


                      *****************************
                      * 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      6.1517     6.0000    -0.1517     4.0159     3.7025     0.3134
  1 C      6.1867     6.0000    -0.1867     4.0159     3.6942     0.3217
  2 C      6.1237     6.0000    -0.1237     3.9497     3.6167     0.3330
  3 C      6.2337     6.0000    -0.2337     4.0266     3.6970     0.3296
  4 C      6.1218     6.0000    -0.1218     4.0211     3.7098     0.3113
  5 H      0.9142     1.0000     0.0858     0.9878     0.9360     0.0519
  6 H      0.9358     1.0000     0.0642     0.9934     0.9402     0.0532
  7 H      0.9142     1.0000     0.0858     0.9832     0.9317     0.0514
  8 H      0.9171     1.0000     0.0829     0.9830     0.9300     0.0529
  9 H      0.9664     1.0000     0.0336     1.0311     0.9736     0.0576
 10 H      0.9043     1.0000     0.0957     0.9820     0.9285     0.0536
 11 H      0.9051     1.0000     0.0949     0.9818     0.9304     0.0515
 12 H      0.9063     1.0000     0.0937     0.9818     0.9280     0.0538
 13 H      0.9123     1.0000     0.0877     0.9895     0.9398     0.0497
 14 H      0.9155     1.0000     0.0845     0.9889     0.9384     0.0505
 15 C      6.2257     6.0000    -0.2257     4.0489     3.7217     0.3271
 16 C      6.1091     6.0000    -0.1091     3.9441     3.6221     0.3220
 17 C      6.2163     6.0000    -0.2163     4.0523     3.7268     0.3255
 18 C      6.1247     6.0000    -0.1247     4.0259     3.7021     0.3238
 19 C      6.1967     6.0000    -0.1967     3.9938     3.6605     0.3333
 20 H      0.9012     1.0000     0.0988     0.9811     0.9287     0.0524
 21 H      0.9128     1.0000     0.0872     0.9876     0.9351     0.0525
 22 H      0.9160     1.0000     0.0840     0.9846     0.9320     0.0526
 23 H      0.9221     1.0000     0.0779     0.9962     0.9454     0.0508
 24 H      0.9070     1.0000     0.0930     0.9873     0.9372     0.0501
 25 H      0.9126     1.0000     0.0874     0.9761     0.9201     0.0560
 26 H      0.8988     1.0000     0.1012     0.9855     0.9343     0.0512
 27 H      0.9118     1.0000     0.0882     0.9859     0.9338     0.0521
 28 H      0.9029     1.0000     0.0971     0.9769     0.9280     0.0490
 29 H      0.9347     1.0000     0.0653     0.9817     0.9283     0.0534
 30 C      6.1835     6.0000    -0.1835     4.0124     3.6862     0.3262
 31 C      6.1847     6.0000    -0.1847     4.0072     3.6808     0.3264
 32 C      6.1854     6.0000    -0.1854     3.9795     3.6513     0.3281
 33 C      6.1498     6.0000    -0.1498     4.0007     3.6793     0.3214
 34 C      6.1528     6.0000    -0.1528     3.9894     3.6661     0.3233
 35 H      0.9107     1.0000     0.0893     0.9849     0.9330     0.0519
 36 H      0.9067     1.0000     0.0933     0.9834     0.9300     0.0534
 37 H      0.9002     1.0000     0.0998     0.9813     0.9303     0.0510
 38 H      0.9153     1.0000     0.0847     0.9903     0.9391     0.0513
 39 H      0.9436     1.0000     0.0564     0.9904     0.9316     0.0588
 40 H      0.8996     1.0000     0.1004     0.9785     0.9269     0.0516
 41 H      0.9253     1.0000     0.0747     0.9961     0.9416     0.0544
 42 H      0.9200     1.0000     0.0800     0.9903     0.9372     0.0531
 43 H      0.9196     1.0000     0.0804     0.9899     0.9368     0.0531
 44 H      0.9049     1.0000     0.0951     0.9826     0.9287     0.0539
 45 C      6.1809     6.0000    -0.1809     4.0171     3.6974     0.3197
 46 C      6.1381     6.0000    -0.1381     3.9979     3.6812     0.3167
 47 C      6.1960     6.0000    -0.1960     3.9925     3.6632     0.3292
 48 C      6.2082     6.0000    -0.2082     3.9949     3.6650     0.3300
 49 C      6.1646     6.0000    -0.1646     3.9886     3.6692     0.3193
 50 H      0.9081     1.0000     0.0919     0.9852     0.9349     0.0503
 51 H      0.9177     1.0000     0.0823     0.9846     0.9315     0.0531
 52 H      0.9200     1.0000     0.0800     0.9902     0.9400     0.0502
 53 H      0.9024     1.0000     0.0976     0.9872     0.9368     0.0503
 54 H      0.9116     1.0000     0.0884     0.9809     0.9251     0.0559
 55 H      0.9125     1.0000     0.0875     0.9850     0.9322     0.0528
 56 H      0.9075     1.0000     0.0925     0.9820     0.9299     0.0522
 57 H      0.9068     1.0000     0.0932     0.9802     0.9256     0.0546
 58 H      0.9085     1.0000     0.0915     0.9809     0.9279     0.0531
 59 H      0.9169     1.0000     0.0831     0.9879     0.9367     0.0512
 60 C      6.1600     6.0000    -0.1600     4.0093     3.6899     0.3194
 61 C      6.1506     6.0000    -0.1506     4.0052     3.6838     0.3214
 62 C      6.1946     6.0000    -0.1946     4.0031     3.6823     0.3208
 63 C      6.1852     6.0000    -0.1852     3.9962     3.6730     0.3232
 64 C      6.1615     6.0000    -0.1615     4.0065     3.6903     0.3162
 65 H      0.9248     1.0000     0.0752     0.9860     0.9348     0.0512
 66 H      0.9006     1.0000     0.0994     0.9806     0.9275     0.0531
 67 H      0.9121     1.0000     0.0879     0.9821     0.9287     0.0534
 68 H      0.9259     1.0000     0.0741     0.9879     0.9355     0.0524
 69 H      0.9179     1.0000     0.0821     0.9851     0.9332     0.0519
 70 H      0.9065     1.0000     0.0935     0.9823     0.9314     0.0509
 71 H      0.9154     1.0000     0.0846     0.9809     0.9269     0.0539
 72 H      0.9086     1.0000     0.0914     0.9859     0.9333     0.0526
 73 H      0.9199     1.0000     0.0801     0.9885     0.9371     0.0514
 74 H      0.9139     1.0000     0.0861     0.9835     0.9325     0.0511
 75 C      6.1847     6.0000    -0.1847     3.9765     3.6572     0.3193
 76 C      6.1875     6.0000    -0.1875     4.0069     3.6845     0.3224
 77 C      6.1618     6.0000    -0.1618     3.9855     3.6667     0.3187
 78 C      6.1932     6.0000    -0.1932     4.0167     3.6885     0.3282
 79 C      6.1405     6.0000    -0.1405     3.9995     3.6846     0.3149
 80 H      0.9174     1.0000     0.0826     0.9843     0.9309     0.0534
 81 H      0.9246     1.0000     0.0754     0.9837     0.9294     0.0542
 82 H      0.9137     1.0000     0.0863     0.9827     0.9298     0.0529
 83 H      0.9122     1.0000     0.0878     0.9829     0.9275     0.0553
 84 H      0.9100     1.0000     0.0900     0.9816     0.9282     0.0534
 85 H      0.9170     1.0000     0.0830     0.9861     0.9339     0.0522
 86 H      0.9107     1.0000     0.0893     0.9857     0.9312     0.0545
 87 H      0.9029     1.0000     0.0971     0.9821     0.9300     0.0520
 88 H      0.9113     1.0000     0.0887     0.9850     0.9327     0.0522
 89 H      0.9125     1.0000     0.0875     0.9980     0.9492     0.0488

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9159 B(  0-C ,  4-C ) :   0.9172 B(  0-C ,  5-H ) :   0.9490 
B(  0-C ,  6-H ) :   0.9565 B(  1-C ,  2-C ) :   0.8953 B(  1-C ,  7-H ) :   0.9537 
B(  1-C ,  8-H ) :   0.9533 B(  2-C ,  3-C ) :   0.8961 B(  2-C ,  9-H ) :   0.9530 
B(  2-C , 10-H ) :   0.9376 B(  3-C ,  4-C ) :   0.9148 B(  3-C , 11-H ) :   0.9569 
B(  3-C , 12-H ) :   0.9443 B(  4-C , 13-H ) :   0.9515 B(  4-C , 14-H ) :   0.9535 
B( 15-C , 16-C ) :   0.9070 B( 15-C , 19-C ) :   0.9129 B( 15-C , 20-H ) :   0.9477 
B( 15-C , 21-H ) :   0.9573 B( 16-C , 17-C ) :   0.8948 B( 16-C , 22-H ) :   0.9555 
B( 16-C , 23-H ) :   0.9533 B( 17-C , 18-C ) :   0.9312 B( 17-C , 24-H ) :   0.9564 
B( 17-C , 25-H ) :   0.9468 B( 18-C , 19-C ) :   0.9032 B( 18-C , 26-H ) :   0.9447 
B( 18-C , 27-H ) :   0.9573 B( 19-C , 28-H ) :   0.9534 B( 19-C , 29-H ) :   0.9493 
B( 30-C , 31-C ) :   0.9072 B( 30-C , 34-C ) :   0.9069 B( 30-C , 35-H ) :   0.9536 
B( 30-C , 36-H ) :   0.9477 B( 31-C , 32-C ) :   0.8972 B( 31-C , 37-H ) :   0.9447 
B( 31-C , 38-H ) :   0.9572 B( 32-C , 33-C ) :   0.9016 B( 32-C , 39-H ) :   0.9513 
B( 32-C , 40-H ) :   0.9470 B( 33-C , 34-C ) :   0.8989 B( 33-C , 41-H ) :   0.9576 
B( 33-C , 42-H ) :   0.9497 B( 34-C , 43-H ) :   0.9546 B( 34-C , 44-H ) :   0.9425 
B( 45-C , 46-C ) :   0.9090 B( 45-C , 49-C ) :   0.9133 B( 45-C , 50-H ) :   0.9499 
B( 45-C , 51-H ) :   0.9517 B( 46-C , 47-C ) :   0.9061 B( 46-C , 52-H ) :   0.9561 
B( 46-C , 53-H ) :   0.9454 B( 47-C , 48-C ) :   0.8997 B( 47-C , 54-H ) :   0.9440 
B( 47-C , 55-H ) :   0.9518 B( 48-C , 49-C ) :   0.8943 B( 48-C , 56-H ) :   0.9536 
B( 48-C , 57-H ) :   0.9455 B( 49-C , 58-H ) :   0.9501 B( 49-C , 59-H ) :   0.9531 
B( 60-C , 61-C ) :   0.9140 B( 60-C , 64-C ) :   0.9113 B( 60-C , 65-H ) :   0.9588 
B( 60-C , 66-H ) :   0.9400 B( 61-C , 62-C ) :   0.9047 B( 61-C , 67-H ) :   0.9448 
B( 61-C , 68-H ) :   0.9522 B( 62-C , 63-C ) :   0.9026 B( 62-C , 69-H ) :   0.9549 
B( 62-C , 70-H ) :   0.9477 B( 63-C , 64-C ) :   0.9081 B( 63-C , 71-H ) :   0.9548 
B( 63-C , 72-H ) :   0.9496 B( 64-C , 73-H ) :   0.9535 B( 64-C , 74-H ) :   0.9488 
B( 75-C , 76-C ) :   0.8996 B( 75-C , 79-C ) :   0.9021 B( 75-C , 80-H ) :   0.9532 
B( 75-C , 81-H ) :   0.9507 B( 76-C , 77-C ) :   0.9108 B( 76-C , 82-H ) :   0.9551 
B( 76-C , 83-H ) :   0.9491 B( 77-C , 78-C ) :   0.9019 B( 77-C , 84-H ) :   0.9455 
B( 77-C , 85-H ) :   0.9529 B( 78-C , 79-C ) :   0.9115 B( 78-C , 86-H ) :   0.9489 
B( 78-C , 87-H ) :   0.9520 B( 79-C , 88-H ) :   0.9441 B( 79-C , 89-H ) :   0.9575 



                *******************************************
                * 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 :   -0.206762
   1 C :   -0.231054
   2 C :   -0.189052
   3 C :   -0.277033
   4 C :   -0.176616
   5 H :    0.110894
   6 H :    0.094972
   7 H :    0.111774
   8 H :    0.106294
   9 H :    0.076352
  10 H :    0.116693
  11 H :    0.120526
  12 H :    0.117746
  13 H :    0.111327
  14 H :    0.107140
  15 C :   -0.257129
  16 C :   -0.191730
  17 C :   -0.255788
  18 C :   -0.175309
  19 C :   -0.260880
  20 H :    0.121051
  21 H :    0.115315
  22 H :    0.121696
  23 H :    0.105697
  24 H :    0.120957
  25 H :    0.110177
  26 H :    0.121937
  27 H :    0.110966
  28 H :    0.123956
  29 H :    0.091969
  30 C :   -0.230462
  31 C :   -0.231364
  32 C :   -0.235075
  33 C :   -0.204203
  34 C :   -0.205553
  35 H :    0.112628
  36 H :    0.116157
  37 H :    0.121361
  38 H :    0.110550
  39 H :    0.086916
  40 H :    0.122845
  41 H :    0.105377
  42 H :    0.105411
  43 H :    0.108090
  44 H :    0.117132
  45 C :   -0.231594
  46 C :   -0.193189
  47 C :   -0.240950
  48 C :   -0.248595
  49 C :   -0.215782
  50 H :    0.115749
  51 H :    0.109051
  52 H :    0.104689
  53 H :    0.119259
  54 H :    0.112568
  55 H :    0.113318
  56 H :    0.115438
  57 H :    0.115964
  58 H :    0.115113
  59 H :    0.109378
  60 C :   -0.209756
  61 C :   -0.204415
  62 C :   -0.245138
  63 C :   -0.231280
  64 C :   -0.214396
  65 H :    0.103115
  66 H :    0.120142
  67 H :    0.109035
  68 H :    0.104530
  69 H :    0.110399
  70 H :    0.118492
  71 H :    0.109929
  72 H :    0.116376
  73 H :    0.105980
  74 H :    0.110685
  75 C :   -0.238754
  76 C :   -0.232551
  77 C :   -0.213879
  78 C :   -0.236623
  79 C :   -0.195376
  80 H :    0.110676
  81 H :    0.103664
  82 H :    0.111432
  83 H :    0.113046
  84 H :    0.112979
  85 H :    0.108280
  86 H :    0.112972
  87 H :    0.119125
  88 H :    0.111160
  89 H :    0.113841
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.288942
   1 C :   -0.271711
   2 C :   -0.256513
   3 C :   -0.268493
   4 C :   -0.255496
   5 H :    0.137614
   6 H :    0.137748
   7 H :    0.130092
   8 H :    0.132940
   9 H :    0.143756
  10 H :    0.134673
  11 H :    0.128331
  12 H :    0.137772
  13 H :    0.132625
  14 H :    0.134687
  15 C :   -0.250506
  16 C :   -0.290929
  17 C :   -0.268312
  18 C :   -0.243877
  19 C :   -0.263229
  20 H :    0.133248
  21 H :    0.127479
  22 H :    0.143834
  23 H :    0.133710
  24 H :    0.124320
  25 H :    0.144286
  26 H :    0.129855
  27 H :    0.133934
  28 H :    0.112089
  29 H :    0.127243
  30 C :   -0.259854
  31 C :   -0.244105
  32 C :   -0.275435
  33 C :   -0.273236
  34 C :   -0.268007
  35 H :    0.129190
  36 H :    0.135866
  37 H :    0.122363
  38 H :    0.126651
  39 H :    0.136273
  40 H :    0.130967
  41 H :    0.131665
  42 H :    0.136675
  43 H :    0.135320
  44 H :    0.138342
  45 C :   -0.261794
  46 C :   -0.247298
  47 C :   -0.271718
  48 C :   -0.261430
  49 C :   -0.266344
  50 H :    0.124902
  51 H :    0.137097
  52 H :    0.127167
  53 H :    0.130645
  54 H :    0.137793
  55 H :    0.128392
  56 H :    0.128057
  57 H :    0.131055
  58 H :    0.135536
  59 H :    0.127268
  60 C :   -0.268872
  61 C :   -0.256569
  62 C :   -0.262535
  63 C :   -0.264165
  64 C :   -0.261683
  65 H :    0.129244
  66 H :    0.140046
  67 H :    0.140374
  68 H :    0.122000
  69 H :    0.129494
  70 H :    0.123700
  71 H :    0.135280
  72 H :    0.130710
  73 H :    0.130419
  74 H :    0.128554
  75 C :   -0.290578
  76 C :   -0.276205
  77 C :   -0.274542
  78 C :   -0.248345
  79 C :   -0.258881
  80 H :    0.135001
  81 H :    0.135689
  82 H :    0.134097
  83 H :    0.139108
  84 H :    0.135992
  85 H :    0.133332
  86 H :    0.135600
  87 H :    0.132109
  88 H :    0.140436
  89 H :    0.126957

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.758494  s :     2.758494
      pz      :     0.999385  p :     3.018234
      px      :     1.007600
      py      :     1.011249
      dz2     :     0.065488  d :     0.459976
      dxz     :     0.113089
      dyz     :     0.111355
      dx2y2   :     0.075909
      dxy     :     0.094136
      f0      :     0.006871  f :     0.052238
      f+1     :     0.010782
      f-1     :     0.005505
      f+2     :     0.007543
      f-2     :     0.007705
      f+3     :     0.009371
      f-3     :     0.004461
  1 C s       :     2.776337  s :     2.776337
      pz      :     0.996347  p :     3.016797
      px      :     1.001507
      py      :     1.018943
      dz2     :     0.100383  d :     0.431086
      dxz     :     0.096324
      dyz     :     0.080512
      dx2y2   :     0.054375
      dxy     :     0.099491
      f0      :     0.008282  f :     0.047490
      f+1     :     0.009051
      f-1     :     0.005037
      f+2     :     0.009192
      f-2     :     0.006252
      f+3     :     0.004525
      f-3     :     0.005150
  2 C s       :     2.803871  s :     2.803871
      pz      :     1.005702  p :     3.025326
      px      :     1.003892
      py      :     1.015732
      dz2     :     0.081973  d :     0.384856
      dxz     :     0.103213
      dyz     :     0.042894
      dx2y2   :     0.085853
      dxy     :     0.070923
      f0      :     0.006331  f :     0.042460
      f+1     :     0.006227
      f-1     :     0.006264
      f+2     :     0.003984
      f-2     :     0.007745
      f+3     :     0.007320
      f-3     :     0.004589
  3 C s       :     2.785435  s :     2.785435
      pz      :     1.003523  p :     3.029774
      px      :     1.006859
      py      :     1.019392
      dz2     :     0.091811  d :     0.408595
      dxz     :     0.066927
      dyz     :     0.094032
      dx2y2   :     0.065264
      dxy     :     0.090562
      f0      :     0.006869  f :     0.044689
      f+1     :     0.008026
      f-1     :     0.006237
      f+2     :     0.006565
      f-2     :     0.005015
      f+3     :     0.005523
      f-3     :     0.006454
  4 C s       :     2.766954  s :     2.766954
      pz      :     0.997362  p :     3.024737
      px      :     1.011279
      py      :     1.016096
      dz2     :     0.094064  d :     0.415542
      dxz     :     0.102041
      dyz     :     0.073205
      dx2y2   :     0.098900
      dxy     :     0.047333
      f0      :     0.007566  f :     0.048264
      f+1     :     0.006956
      f-1     :     0.008084
      f+2     :     0.007205
      f-2     :     0.008123
      f+3     :     0.005775
      f-3     :     0.004555
  5 H s       :     0.798127  s :     0.798127
      pz      :     0.022071  p :     0.064259
      px      :     0.020549
      py      :     0.021639
  6 H s       :     0.797444  s :     0.797444
      pz      :     0.021277  p :     0.064808
      px      :     0.017200
      py      :     0.026331
  7 H s       :     0.802666  s :     0.802666
      pz      :     0.018189  p :     0.067242
      px      :     0.017629
      py      :     0.031424
  8 H s       :     0.804641  s :     0.804641
      pz      :     0.014597  p :     0.062419
      px      :     0.026972
      py      :     0.020849
  9 H s       :     0.793023  s :     0.793023
      pz      :     0.013082  p :     0.063221
      px      :     0.015417
      py      :     0.034722
 10 H s       :     0.804437  s :     0.804437
      pz      :     0.026246  p :     0.060890
      px      :     0.021153
      py      :     0.013491
 11 H s       :     0.802838  s :     0.802838
      pz      :     0.015512  p :     0.068831
      px      :     0.030051
      py      :     0.023268
 12 H s       :     0.801852  s :     0.801852
      pz      :     0.026082  p :     0.060376
      px      :     0.012873
      py      :     0.021421
 13 H s       :     0.798916  s :     0.798916
      pz      :     0.021652  p :     0.068459
      px      :     0.031387
      py      :     0.015420
 14 H s       :     0.797754  s :     0.797754
      pz      :     0.014893  p :     0.067559
      px      :     0.017548
      py      :     0.035118
 15 C s       :     2.785029  s :     2.785029
      pz      :     1.011368  p :     3.021563
      px      :     0.996256
      py      :     1.013939
      dz2     :     0.061385  d :     0.400322
      dxz     :     0.102306
      dyz     :     0.081478
      dx2y2   :     0.057036
      dxy     :     0.098117
      f0      :     0.005923  f :     0.043592
      f+1     :     0.006142
      f-1     :     0.006294
      f+2     :     0.006168
      f-2     :     0.006475
      f+3     :     0.005435
      f-3     :     0.007155
 16 C s       :     2.761898  s :     2.761898
      pz      :     1.014386  p :     3.035159
      px      :     1.016009
      py      :     1.004764
      dz2     :     0.069362  d :     0.443859
      dxz     :     0.109796
      dyz     :     0.069332
      dx2y2   :     0.111589
      dxy     :     0.083780
      f0      :     0.004885  f :     0.050013
      f+1     :     0.009319
      f-1     :     0.005006
      f+2     :     0.007410
      f-2     :     0.006838
      f+3     :     0.008542
      f-3     :     0.008013
 17 C s       :     2.777450  s :     2.777450
      pz      :     0.992099  p :     3.021164
      px      :     1.023146
      py      :     1.005920
      dz2     :     0.091882  d :     0.422411
      dxz     :     0.063668
      dyz     :     0.085585
      dx2y2   :     0.075399
      dxy     :     0.105877
      f0      :     0.005015  f :     0.047286
      f+1     :     0.005388
      f-1     :     0.007578
      f+2     :     0.008143
      f-2     :     0.006044
      f+3     :     0.008500
      f-3     :     0.006619
 18 C s       :     2.793322  s :     2.793322
      pz      :     1.005865  p :     3.026126
      px      :     1.004668
      py      :     1.015592
      dz2     :     0.064933  d :     0.382519
      dxz     :     0.086671
      dyz     :     0.087433
      dx2y2   :     0.097073
      dxy     :     0.046409
      f0      :     0.007951  f :     0.041910
      f+1     :     0.005055
      f-1     :     0.004598
      f+2     :     0.006563
      f-2     :     0.006837
      f+3     :     0.005548
      f-3     :     0.005358
 19 C s       :     2.778427  s :     2.778427
      pz      :     1.015614  p :     3.048915
      px      :     1.002714
      py      :     1.030587
      dz2     :     0.095645  d :     0.394027
      dxz     :     0.084081
      dyz     :     0.057823
      dx2y2   :     0.079469
      dxy     :     0.077009
      f0      :     0.005194  f :     0.041860
      f+1     :     0.007533
      f-1     :     0.004837
      f+2     :     0.005705
      f-2     :     0.007176
      f+3     :     0.006593
      f-3     :     0.004822
 20 H s       :     0.803929  s :     0.803929
      pz      :     0.018219  p :     0.062823
      px      :     0.024886
      py      :     0.019718
 21 H s       :     0.803955  s :     0.803955
      pz      :     0.027325  p :     0.068566
      px      :     0.019886
      py      :     0.021355
 22 H s       :     0.790757  s :     0.790757
      pz      :     0.018071  p :     0.065409
      px      :     0.013436
      py      :     0.033901
 23 H s       :     0.798011  s :     0.798011
      pz      :     0.029585  p :     0.068279
      px      :     0.022668
      py      :     0.016026
 24 H s       :     0.804153  s :     0.804153
      pz      :     0.016296  p :     0.071527
      px      :     0.027911
      py      :     0.027320
 25 H s       :     0.801102  s :     0.801102
      pz      :     0.027784  p :     0.054612
      px      :     0.011187
      py      :     0.015641
 26 H s       :     0.804796  s :     0.804796
      pz      :     0.017939  p :     0.065350
      px      :     0.032703
      py      :     0.014707
 27 H s       :     0.800552  s :     0.800552
      pz      :     0.020696  p :     0.065514
      px      :     0.013987
      py      :     0.030830
 28 H s       :     0.809521  s :     0.809521
      pz      :     0.037968  p :     0.078390
      px      :     0.018179
      py      :     0.022243
 29 H s       :     0.805039  s :     0.805039
      pz      :     0.016549  p :     0.067718
      px      :     0.017170
      py      :     0.033999
 30 C s       :     2.800152  s :     2.800152
      pz      :     1.005836  p :     3.026227
      px      :     1.030655
      py      :     0.989736
      dz2     :     0.062443  d :     0.390899
      dxz     :     0.093148
      dyz     :     0.093944
      dx2y2   :     0.066397
      dxy     :     0.074967
      f0      :     0.006193  f :     0.042576
      f+1     :     0.004406
      f-1     :     0.008607
      f+2     :     0.007210
      f-2     :     0.005514
      f+3     :     0.003547
      f-3     :     0.007099
 31 C s       :     2.798848  s :     2.798848
      pz      :     0.994283  p :     3.032924
      px      :     1.038189
      py      :     1.000452
      dz2     :     0.084728  d :     0.372429
      dxz     :     0.062153
      dyz     :     0.098071
      dx2y2   :     0.070973
      dxy     :     0.056503
      f0      :     0.006668  f :     0.039905
      f+1     :     0.006286
      f-1     :     0.006649
      f+2     :     0.004089
      f-2     :     0.007907
      f+3     :     0.004881
      f-3     :     0.003425
 32 C s       :     2.790227  s :     2.790227
      pz      :     0.991575  p :     3.025504
      px      :     1.019354
      py      :     1.014575
      dz2     :     0.082145  d :     0.414112
      dxz     :     0.086577
      dyz     :     0.083311
      dx2y2   :     0.064934
      dxy     :     0.097144
      f0      :     0.007041  f :     0.045591
      f+1     :     0.005030
      f-1     :     0.008397
      f+2     :     0.008560
      f-2     :     0.004426
      f+3     :     0.004910
      f-3     :     0.007228
 33 C s       :     2.781476  s :     2.781476
      pz      :     0.992305  p :     3.031931
      px      :     1.028716
      py      :     1.010910
      dz2     :     0.085794  d :     0.413731
      dxz     :     0.063548
      dyz     :     0.107948
      dx2y2   :     0.091039
      dxy     :     0.065402
      f0      :     0.007837  f :     0.046100
      f+1     :     0.005473
      f-1     :     0.007458
      f+2     :     0.004753
      f-2     :     0.006964
      f+3     :     0.007605
      f-3     :     0.006009
 34 C s       :     2.792783  s :     2.792783
      pz      :     0.995484  p :     3.022836
      px      :     1.022755
      py      :     1.004597
      dz2     :     0.102136  d :     0.407867
      dxz     :     0.075759
      dyz     :     0.094980
      dx2y2   :     0.039908
      dxy     :     0.095085
      f0      :     0.008353  f :     0.044522
      f+1     :     0.005829
      f-1     :     0.007847
      f+2     :     0.008316
      f-2     :     0.006151
      f+3     :     0.003391
      f-3     :     0.004635
 35 H s       :     0.805739  s :     0.805739
      pz      :     0.025871  p :     0.065071
      px      :     0.024489
      py      :     0.014711
 36 H s       :     0.802847  s :     0.802847
      pz      :     0.016280  p :     0.061287
      px      :     0.025986
      py      :     0.019022
 37 H s       :     0.809559  s :     0.809559
      pz      :     0.014464  p :     0.068079
      px      :     0.037247
      py      :     0.016368
 38 H s       :     0.803719  s :     0.803719
      pz      :     0.022466  p :     0.069630
      px      :     0.020663
      py      :     0.026501
 39 H s       :     0.805191  s :     0.805191
      pz      :     0.021488  p :     0.058535
      px      :     0.024206
      py      :     0.012841
 40 H s       :     0.804811  s :     0.804811
      pz      :     0.014375  p :     0.064222
      px      :     0.024917
      py      :     0.024929
 41 H s       :     0.803716  s :     0.803716
      pz      :     0.029172  p :     0.064619
      px      :     0.018847
      py      :     0.016600
 42 H s       :     0.798676  s :     0.798676
      pz      :     0.015165  p :     0.064649
      px      :     0.034706
      py      :     0.014779
 43 H s       :     0.799934  s :     0.799934
      pz      :     0.015090  p :     0.064746
      px      :     0.024617
      py      :     0.025040
 44 H s       :     0.802935  s :     0.802935
      pz      :     0.014053  p :     0.058723
      px      :     0.027802
      py      :     0.016868
 45 C s       :     2.779599  s :     2.779599
      pz      :     0.999715  p :     3.027069
      px      :     1.020342
      py      :     1.007012
      dz2     :     0.070991  d :     0.410232
      dxz     :     0.076219
      dyz     :     0.109269
      dx2y2   :     0.076697
      dxy     :     0.077057
      f0      :     0.006842  f :     0.044894
      f+1     :     0.004334
      f-1     :     0.008031
      f+2     :     0.006052
      f-2     :     0.008015
      f+3     :     0.005444
      f-3     :     0.006175
 46 C s       :     2.787285  s :     2.787285
      pz      :     1.002610  p :     3.029875
      px      :     1.023906
      py      :     1.003359
      dz2     :     0.075788  d :     0.386890
      dxz     :     0.059826
      dyz     :     0.092763
      dx2y2   :     0.087748
      dxy     :     0.070765
      f0      :     0.005606  f :     0.043247
      f+1     :     0.005331
      f-1     :     0.007027
      f+2     :     0.007363
      f-2     :     0.004648
      f+3     :     0.007070
      f-3     :     0.006201
 47 C s       :     2.796332  s :     2.796332
      pz      :     1.002813  p :     3.025742
      px      :     1.025365
      py      :     0.997564
      dz2     :     0.085838  d :     0.406977
      dxz     :     0.071221
      dyz     :     0.092182
      dx2y2   :     0.076538
      dxy     :     0.081197
      f0      :     0.006156  f :     0.042666
      f+1     :     0.006115
      f-1     :     0.006522
      f+2     :     0.006820
      f-2     :     0.005095
      f+3     :     0.006531
      f-3     :     0.005427
 48 C s       :     2.798670  s :     2.798670
      pz      :     1.004620  p :     3.030396
      px      :     1.035892
      py      :     0.989884
      dz2     :     0.078105  d :     0.390792
      dxz     :     0.077842
      dyz     :     0.095601
      dx2y2   :     0.044991
      dxy     :     0.094252
      f0      :     0.007460  f :     0.041572
      f+1     :     0.003679
      f-1     :     0.007934
      f+2     :     0.007485
      f-2     :     0.005839
      f+3     :     0.004942
      f-3     :     0.004233
 49 C s       :     2.781388  s :     2.781388
      pz      :     0.999457  p :     3.028873
      px      :     1.028932
      py      :     1.000484
      dz2     :     0.092670  d :     0.410736
      dxz     :     0.060915
      dyz     :     0.090470
      dx2y2   :     0.093768
      dxy     :     0.072913
      f0      :     0.004064  f :     0.045347
      f+1     :     0.005427
      f-1     :     0.009393
      f+2     :     0.006063
      f-2     :     0.007266
      f+3     :     0.007763
      f-3     :     0.005370
 50 H s       :     0.805107  s :     0.805107
      pz      :     0.018310  p :     0.069991
      px      :     0.032840
      py      :     0.018841
 51 H s       :     0.799445  s :     0.799445
      pz      :     0.023039  p :     0.063458
      px      :     0.016831
      py      :     0.023587
 52 H s       :     0.801117  s :     0.801117
      pz      :     0.019176  p :     0.071717
      px      :     0.034541
      py      :     0.018000
 53 H s       :     0.804048  s :     0.804048
      pz      :     0.031235  p :     0.065306
      px      :     0.015158
      py      :     0.018914
 54 H s       :     0.805077  s :     0.805077
      pz      :     0.012797  p :     0.057130
      px      :     0.030051
      py      :     0.014282
 55 H s       :     0.804933  s :     0.804933
      pz      :     0.030224  p :     0.066674
      px      :     0.021001
      py      :     0.015449
 56 H s       :     0.805668  s :     0.805668
      pz      :     0.022072  p :     0.066275
      px      :     0.024869
      py      :     0.019334
 57 H s       :     0.808080  s :     0.808080
      pz      :     0.013430  p :     0.060866
      px      :     0.021688
      py      :     0.025748
 58 H s       :     0.803444  s :     0.803444
      pz      :     0.030846  p :     0.061020
      px      :     0.017785
      py      :     0.012388
 59 H s       :     0.802546  s :     0.802546
      pz      :     0.016434  p :     0.070186
      px      :     0.036945
      py      :     0.016807
 60 C s       :     2.776793  s :     2.776793
      pz      :     1.004054  p :     3.026707
      px      :     1.000037
      py      :     1.022616
      dz2     :     0.084376  d :     0.417452
      dxz     :     0.092042
      dyz     :     0.094169
      dx2y2   :     0.075552
      dxy     :     0.071312
      f0      :     0.008825  f :     0.047920
      f+1     :     0.009001
      f-1     :     0.005775
      f+2     :     0.007625
      f-2     :     0.005191
      f+3     :     0.005730
      f-3     :     0.005772
 61 C s       :     2.785022  s :     2.785022
      pz      :     1.001854  p :     3.020428
      px      :     0.995748
      py      :     1.022826
      dz2     :     0.098017  d :     0.406000
      dxz     :     0.102577
      dyz     :     0.071387
      dx2y2   :     0.064945
      dxy     :     0.069074
      f0      :     0.007425  f :     0.045118
      f+1     :     0.008885
      f-1     :     0.008445
      f+2     :     0.003856
      f-2     :     0.007180
      f+3     :     0.003793
      f-3     :     0.005533
 62 C s       :     2.776535  s :     2.776535
      pz      :     0.997168  p :     3.038565
      px      :     1.001196
      py      :     1.040201
      dz2     :     0.085158  d :     0.403228
      dxz     :     0.085334
      dyz     :     0.080800
      dx2y2   :     0.067044
      dxy     :     0.084891
      f0      :     0.005790  f :     0.044207
      f+1     :     0.007680
      f-1     :     0.006645
      f+2     :     0.007647
      f-2     :     0.005317
      f+3     :     0.006741
      f-3     :     0.004387
 63 C s       :     2.785769  s :     2.785769
      pz      :     0.998014  p :     3.023385
      px      :     1.004209
      py      :     1.021162
      dz2     :     0.107565  d :     0.410648
      dxz     :     0.078438
      dyz     :     0.080240
      dx2y2   :     0.108673
      dxy     :     0.035733
      f0      :     0.007384  f :     0.044362
      f+1     :     0.008248
      f-1     :     0.006809
      f+2     :     0.006451
      f-2     :     0.007354
      f+3     :     0.003449
      f-3     :     0.004668
 64 C s       :     2.776152  s :     2.776152
      pz      :     0.996945  p :     3.026527
      px      :     1.003439
      py      :     1.026143
      dz2     :     0.068075  d :     0.412610
      dxz     :     0.110026
      dyz     :     0.084357
      dx2y2   :     0.080967
      dxy     :     0.069185
      f0      :     0.008854  f :     0.046394
      f+1     :     0.007251
      f-1     :     0.004916
      f+2     :     0.005250
      f-2     :     0.007584
      f+3     :     0.007897
      f-3     :     0.004643
 65 H s       :     0.798315  s :     0.798315
      pz      :     0.021533  p :     0.072441
      px      :     0.017122
      py      :     0.033787
 66 H s       :     0.803010  s :     0.803010
      pz      :     0.014115  p :     0.056944
      px      :     0.025290
      py      :     0.017538
 67 H s       :     0.800025  s :     0.800025
      pz      :     0.017223  p :     0.059601
      px      :     0.022348
      py      :     0.020030
 68 H s       :     0.808583  s :     0.808583
      pz      :     0.015612  p :     0.069417
      px      :     0.016413
      py      :     0.037392
 69 H s       :     0.801052  s :     0.801052
      pz      :     0.030805  p :     0.069454
      px      :     0.016672
      py      :     0.021977
 70 H s       :     0.806054  s :     0.806054
      pz      :     0.019491  p :     0.070246
      px      :     0.022575
      py      :     0.028181
 71 H s       :     0.801568  s :     0.801568
      pz      :     0.014645  p :     0.063151
      px      :     0.014216
      py      :     0.034290
 72 H s       :     0.805205  s :     0.805205
      pz      :     0.013196  p :     0.064085
      px      :     0.035678
      py      :     0.015211
 73 H s       :     0.802325  s :     0.802325
      pz      :     0.018007  p :     0.067255
      px      :     0.016435
      py      :     0.032814
 74 H s       :     0.804375  s :     0.804375
      pz      :     0.024090  p :     0.067071
      px      :     0.022322
      py      :     0.020659
 75 C s       :     2.767458  s :     2.767458
      pz      :     0.994480  p :     3.018166
      px      :     1.016884
      py      :     1.006803
      dz2     :     0.108985  d :     0.454089
      dxz     :     0.047556
      dyz     :     0.095612
      dx2y2   :     0.108980
      dxy     :     0.092956
      f0      :     0.005216  f :     0.050864
      f+1     :     0.005523
      f-1     :     0.009539
      f+2     :     0.005843
      f-2     :     0.008652
      f+3     :     0.006092
      f-3     :     0.009999
 76 C s       :     2.779268  s :     2.779268
      pz      :     1.009279  p :     3.018730
      px      :     1.014168
      py      :     0.995284
      dz2     :     0.096634  d :     0.430618
      dxz     :     0.072445
      dyz     :     0.106540
      dx2y2   :     0.074376
      dxy     :     0.080624
      f0      :     0.010374  f :     0.047588
      f+1     :     0.004902
      f-1     :     0.006980
      f+2     :     0.006452
      f-2     :     0.008804
      f+3     :     0.005263
      f-3     :     0.004814
 77 C s       :     2.781975  s :     2.781975
      pz      :     1.009227  p :     3.025996
      px      :     1.016929
      py      :     0.999839
      dz2     :     0.091507  d :     0.419153
      dxz     :     0.086618
      dyz     :     0.073943
      dx2y2   :     0.070239
      dxy     :     0.096845
      f0      :     0.006612  f :     0.047419
      f+1     :     0.007329
      f-1     :     0.006853
      f+2     :     0.009394
      f-2     :     0.004604
      f+3     :     0.004528
      f-3     :     0.008099
 78 C s       :     2.800207  s :     2.800207
      pz      :     0.983924  p :     3.016317
      px      :     1.024183
      py      :     1.008210
      dz2     :     0.081057  d :     0.390285
      dxz     :     0.063045
      dyz     :     0.104031
      dx2y2   :     0.078953
      dxy     :     0.063200
      f0      :     0.006788  f :     0.041535
      f+1     :     0.006220
      f-1     :     0.006691
      f+2     :     0.004189
      f-2     :     0.006769
      f+3     :     0.006660
      f-3     :     0.004218
 79 C s       :     2.773756  s :     2.773756
      pz      :     0.981416  p :     3.032840
      px      :     1.022357
      py      :     1.029067
      dz2     :     0.088802  d :     0.404790
      dxz     :     0.099564
      dyz     :     0.065549
      dx2y2   :     0.080593
      dxy     :     0.070282
      f0      :     0.006395  f :     0.047495
      f+1     :     0.005685
      f-1     :     0.009543
      f+2     :     0.006636
      f-2     :     0.005860
      f+3     :     0.008139
      f-3     :     0.005237
 80 H s       :     0.801915  s :     0.801915
      pz      :     0.014439  p :     0.063084
      px      :     0.032324
      py      :     0.016321
 81 H s       :     0.801560  s :     0.801560
      pz      :     0.031919  p :     0.062751
      px      :     0.014814
      py      :     0.016018
 82 H s       :     0.801332  s :     0.801332
      pz      :     0.018101  p :     0.064571
      px      :     0.018409
      py      :     0.028061
 83 H s       :     0.803403  s :     0.803403
      pz      :     0.013081  p :     0.057489
      px      :     0.029678
      py      :     0.014730
 84 H s       :     0.804215  s :     0.804215
      pz      :     0.012857  p :     0.059793
      px      :     0.027107
      py      :     0.019829
 85 H s       :     0.802004  s :     0.802004
      pz      :     0.028457  p :     0.064664
      px      :     0.022032
      py      :     0.014176
 86 H s       :     0.805219  s :     0.805219
      pz      :     0.012878  p :     0.059181
      px      :     0.033740
      py      :     0.012563
 87 H s       :     0.801828  s :     0.801828
      pz      :     0.025462  p :     0.066063
      px      :     0.020032
      py      :     0.020569
 88 H s       :     0.797503  s :     0.797503
      pz      :     0.022078  p :     0.062061
      px      :     0.026222
      py      :     0.013761
 89 H s       :     0.798077  s :     0.798077
      pz      :     0.016892  p :     0.074966
      px      :     0.024774
      py      :     0.033301


                      *****************************
                      * 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      6.2068     6.0000    -0.2068     3.9981     3.6889     0.3092
  1 C      6.2311     6.0000    -0.2311     3.9891     3.6716     0.3175
  2 C      6.1891     6.0000    -0.1891     3.9521     3.6235     0.3285
  3 C      6.2770     6.0000    -0.2770     4.0165     3.6916     0.3249
  4 C      6.1766     6.0000    -0.1766     4.0051     3.6976     0.3075
  5 H      0.8891     1.0000     0.1109     0.9779     0.9271     0.0508
  6 H      0.9050     1.0000     0.0950     0.9866     0.9347     0.0519
  7 H      0.8882     1.0000     0.1118     0.9754     0.9251     0.0503
  8 H      0.8937     1.0000     0.1063     0.9750     0.9231     0.0519
  9 H      0.9236     1.0000     0.0764     1.0146     0.9587     0.0559
 10 H      0.8833     1.0000     0.1167     0.9754     0.9229     0.0524
 11 H      0.8795     1.0000     0.1205     0.9753     0.9250     0.0503
 12 H      0.8823     1.0000     0.1177     0.9730     0.9203     0.0527
 13 H      0.8887     1.0000     0.1113     0.9824     0.9338     0.0486
 14 H      0.8929     1.0000     0.1071     0.9808     0.9313     0.0495
 15 C      6.2571     6.0000    -0.2571     4.0075     3.6849     0.3226
 16 C      6.1917     6.0000    -0.1917     3.9498     3.6320     0.3178
 17 C      6.2558     6.0000    -0.2558     4.0284     3.7077     0.3207
 18 C      6.1753     6.0000    -0.1753     4.0108     3.6909     0.3199
 19 C      6.2609     6.0000    -0.2609     3.9964     3.6675     0.3289
 20 H      0.8789     1.0000     0.1211     0.9733     0.9219     0.0514
 21 H      0.8847     1.0000     0.1153     0.9804     0.9293     0.0511
 22 H      0.8783     1.0000     0.1217     0.9774     0.9265     0.0509
 23 H      0.8943     1.0000     0.1057     0.9856     0.9362     0.0494
 24 H      0.8790     1.0000     0.1210     0.9791     0.9303     0.0488
 25 H      0.8898     1.0000     0.1102     0.9693     0.9143     0.0550
 26 H      0.8781     1.0000     0.1219     0.9788     0.9286     0.0502
 27 H      0.8890     1.0000     0.1110     0.9773     0.9262     0.0511
 28 H      0.8760     1.0000     0.1240     0.9712     0.9235     0.0478
 29 H      0.9080     1.0000     0.0920     0.9787     0.9268     0.0519
 30 C      6.2305     6.0000    -0.2305     3.9951     3.6730     0.3221
 31 C      6.2314     6.0000    -0.2314     3.9919     3.6695     0.3224
 32 C      6.2351     6.0000    -0.2351     3.9697     3.6462     0.3235
 33 C      6.2042     6.0000    -0.2042     3.9837     3.6665     0.3172
 34 C      6.2056     6.0000    -0.2056     3.9774     3.6583     0.3191
 35 H      0.8874     1.0000     0.1126     0.9765     0.9255     0.0509
 36 H      0.8838     1.0000     0.1162     0.9761     0.9237     0.0524
 37 H      0.8786     1.0000     0.1214     0.9760     0.9260     0.0500
 38 H      0.8894     1.0000     0.1106     0.9800     0.9298     0.0502
 39 H      0.9131     1.0000     0.0869     0.9843     0.9270     0.0573
 40 H      0.8772     1.0000     0.1228     0.9714     0.9208     0.0506
 41 H      0.8946     1.0000     0.1054     0.9905     0.9375     0.0530
 42 H      0.8946     1.0000     0.1054     0.9798     0.9278     0.0520
 43 H      0.8919     1.0000     0.1081     0.9804     0.9285     0.0519
 44 H      0.8829     1.0000     0.1171     0.9750     0.9221     0.0529
 45 C      6.2316     6.0000    -0.2316     4.0017     3.6859     0.3157
 46 C      6.1932     6.0000    -0.1932     3.9869     3.6739     0.3130
 47 C      6.2409     6.0000    -0.2409     3.9838     3.6590     0.3248
 48 C      6.2486     6.0000    -0.2486     3.9825     3.6569     0.3257
 49 C      6.2158     6.0000    -0.2158     3.9797     3.6644     0.3153
 50 H      0.8843     1.0000     0.1157     0.9793     0.9300     0.0493
 51 H      0.8909     1.0000     0.1091     0.9749     0.9229     0.0520
 52 H      0.8953     1.0000     0.1047     0.9807     0.9314     0.0493
 53 H      0.8807     1.0000     0.1193     0.9806     0.9313     0.0494
 54 H      0.8874     1.0000     0.1126     0.9721     0.9173     0.0548
 55 H      0.8867     1.0000     0.1133     0.9764     0.9248     0.0516
 56 H      0.8846     1.0000     0.1154     0.9726     0.9214     0.0512
 57 H      0.8840     1.0000     0.1160     0.9728     0.9192     0.0536
 58 H      0.8849     1.0000     0.1151     0.9731     0.9210     0.0521
 59 H      0.8906     1.0000     0.1094     0.9781     0.9280     0.0501
 60 C      6.2098     6.0000    -0.2098     3.9904     3.6751     0.3153
 61 C      6.2044     6.0000    -0.2044     3.9938     3.6765     0.3173
 62 C      6.2451     6.0000    -0.2451     3.9904     3.6736     0.3168
 63 C      6.2313     6.0000    -0.2313     3.9787     3.6597     0.3191
 64 C      6.2144     6.0000    -0.2144     3.9871     3.6747     0.3123
 65 H      0.8969     1.0000     0.1031     0.9791     0.9291     0.0500
 66 H      0.8799     1.0000     0.1201     0.9743     0.9222     0.0522
 67 H      0.8910     1.0000     0.1090     0.9747     0.9223     0.0524
 68 H      0.8955     1.0000     0.1045     0.9846     0.9335     0.0511
 69 H      0.8896     1.0000     0.1104     0.9735     0.9228     0.0507
 70 H      0.8815     1.0000     0.1185     0.9750     0.9252     0.0498
 71 H      0.8901     1.0000     0.1099     0.9717     0.9188     0.0529
 72 H      0.8836     1.0000     0.1164     0.9771     0.9256     0.0515
 73 H      0.8940     1.0000     0.1060     0.9790     0.9287     0.0503
 74 H      0.8893     1.0000     0.1107     0.9771     0.9270     0.0500
 75 C      6.2388     6.0000    -0.2388     3.9679     3.6530     0.3149
 76 C      6.2326     6.0000    -0.2326     3.9834     3.6653     0.3181
 77 C      6.2139     6.0000    -0.2139     3.9802     3.6657     0.3145
 78 C      6.2366     6.0000    -0.2366     3.9985     3.6744     0.3241
 79 C      6.1954     6.0000    -0.1954     3.9922     3.6814     0.3108
 80 H      0.8893     1.0000     0.1107     0.9754     0.9232     0.0522
 81 H      0.8963     1.0000     0.1037     0.9747     0.9217     0.0530
 82 H      0.8886     1.0000     0.1114     0.9735     0.9217     0.0518
 83 H      0.8870     1.0000     0.1130     0.9748     0.9205     0.0542
 84 H      0.8870     1.0000     0.1130     0.9737     0.9213     0.0525
 85 H      0.8917     1.0000     0.1083     0.9771     0.9259     0.0511
 86 H      0.8870     1.0000     0.1130     0.9768     0.9234     0.0535
 87 H      0.8809     1.0000     0.1191     0.9749     0.9239     0.0510
 88 H      0.8888     1.0000     0.1112     0.9776     0.9262     0.0513
 89 H      0.8862     1.0000     0.1138     0.9906     0.9430     0.0477

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9277 B(  0-C ,  4-C ) :   0.9252 B(  0-C ,  5-H ) :   0.9323 
B(  0-C ,  6-H ) :   0.9434 B(  1-C ,  2-C ) :   0.9020 B(  1-C ,  7-H ) :   0.9402 
B(  1-C ,  8-H ) :   0.9356 B(  2-C ,  3-C ) :   0.9074 B(  2-C ,  9-H ) :   0.9400 
B(  2-C , 10-H ) :   0.9254 B(  3-C ,  4-C ) :   0.9265 B(  3-C , 11-H ) :   0.9447 
B(  3-C , 12-H ) :   0.9289 B(  4-C , 13-H ) :   0.9391 B(  4-C , 14-H ) :   0.9378 
B( 15-C , 16-C ) :   0.9157 B( 15-C , 19-C ) :   0.9158 B( 15-C , 20-H ) :   0.9320 
B( 15-C , 21-H ) :   0.9426 B( 16-C , 17-C ) :   0.9090 B( 16-C , 22-H ) :   0.9420 
B( 16-C , 23-H ) :   0.9369 B( 17-C , 18-C ) :   0.9350 B( 17-C , 24-H ) :   0.9437 
B( 17-C , 25-H ) :   0.9312 B( 18-C , 19-C ) :   0.9170 B( 18-C , 26-H ) :   0.9314 
B( 18-C , 27-H ) :   0.9416 B( 19-C , 28-H ) :   0.9432 B( 19-C , 29-H ) :   0.9321 
B( 30-C , 31-C ) :   0.9117 B( 30-C , 34-C ) :   0.9182 B( 30-C , 35-H ) :   0.9400 
B( 30-C , 36-H ) :   0.9342 B( 31-C , 32-C ) :   0.9060 B( 31-C , 37-H ) :   0.9342 
B( 31-C , 38-H ) :   0.9451 B( 32-C , 33-C ) :   0.9126 B( 32-C , 39-H ) :   0.9369 
B( 32-C , 40-H ) :   0.9347 B( 33-C , 34-C ) :   0.9084 B( 33-C , 41-H ) :   0.9440 
B( 33-C , 42-H ) :   0.9331 B( 34-C , 43-H ) :   0.9429 B( 34-C , 44-H ) :   0.9274 
B( 45-C , 46-C ) :   0.9132 B( 45-C , 49-C ) :   0.9260 B( 45-C , 50-H ) :   0.9396 
B( 45-C , 51-H ) :   0.9385 B( 46-C , 47-C ) :   0.9171 B( 46-C , 52-H ) :   0.9449 
B( 46-C , 53-H ) :   0.9347 B( 47-C , 48-C ) :   0.9142 B( 47-C , 54-H ) :   0.9282 
B( 47-C , 55-H ) :   0.9394 B( 48-C , 49-C ) :   0.9024 B( 48-C , 56-H ) :   0.9404 
B( 48-C , 57-H ) :   0.9307 B( 49-C , 58-H ) :   0.9378 B( 49-C , 59-H ) :   0.9408 
B( 60-C , 61-C ) :   0.9224 B( 60-C , 64-C ) :   0.9158 B( 60-C , 65-H ) :   0.9492 
B( 60-C , 66-H ) :   0.9264 B( 61-C , 62-C ) :   0.9131 B( 61-C , 67-H ) :   0.9306 
B( 61-C , 68-H ) :   0.9422 B( 62-C , 63-C ) :   0.9129 B( 62-C , 69-H ) :   0.9414 
B( 62-C , 70-H ) :   0.9355 B( 63-C , 64-C ) :   0.9163 B( 63-C , 71-H ) :   0.9406 
B( 63-C , 72-H ) :   0.9355 B( 64-C , 73-H ) :   0.9409 B( 64-C , 74-H ) :   0.9381 
B( 75-C , 76-C ) :   0.9101 B( 75-C , 79-C ) :   0.9127 B( 75-C , 80-H ) :   0.9405 
B( 75-C , 81-H ) :   0.9368 B( 76-C , 77-C ) :   0.9207 B( 76-C , 82-H ) :   0.9401 
B( 76-C , 83-H ) :   0.9328 B( 77-C , 78-C ) :   0.9141 B( 77-C , 84-H ) :   0.9314 
B( 77-C , 85-H ) :   0.9403 B( 78-C , 79-C ) :   0.9185 B( 78-C , 86-H ) :   0.9340 
B( 78-C , 87-H ) :   0.9394 B( 79-C , 88-H ) :   0.9321 B( 79-C , 89-H ) :   0.9480 



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

Total time                : 1769.736 sec
Integral trafo            :   17.225 sec (  1.0%)
FC preparation            :   38.687 sec (  2.2%)
I/O of integrals          :    0.622 sec (  0.0%)
K(i,j) Operators          :  101.022 sec (  5.7%)
T(i,j) pair energies      :    8.688 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.827 sec (  0.0%)
Gamma(ia|P)               :   92.899 sec (  5.2%)
Gamma-Trafo               :    6.782 sec (  0.4%)
D(virtual)                :    2.806 sec (  0.2%)
D(internal)               :  236.293 sec ( 13.4%)
W(virtual)                :    5.612 sec (  0.3%)
W(internal)               :  564.927 sec ( 31.9%)
L(virtual)                :   89.215 sec (  5.0%)
L(internal)               :    3.687 sec (  0.2%)
G(D)                      :   21.745 sec (  1.2%)
G(Z)                      :   22.914 sec (  1.3%)
Z-Vector Solution         :   55.343 sec (  3.1%)
3-Index Derivative        :  114.369 sec (  6.5%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   23.001 sec (  1.3%)
Separable Gradient (COSX) :  170.443 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.292975358 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00832020  -0.00925314  -0.02990256
  1:   0.01865019  -0.00941073   0.04390053
  2:   0.00467221   0.00118359  -0.02095832
  3:   0.00724963   0.01995987   0.02472942
  4:   0.02263973  -0.00832733   0.00692215
  5:  -0.00856904   0.00491634  -0.00267338
  6:  -0.00506616  -0.00040893  -0.00252864
  7:   0.00477809  -0.00601969  -0.00451381
  8:  -0.00965506  -0.00117182  -0.00364956
  9:   0.01381360   0.01611288   0.00436361
 10:  -0.01984994  -0.00965969  -0.01184002
 11:  -0.00913855  -0.00706361   0.00232537
 12:  -0.00205594  -0.00982905  -0.01704830
 13:  -0.01659460   0.00630268  -0.00063261
 14:  -0.00715645   0.01247434   0.00756188
 15:   0.01277367  -0.01915291  -0.01345754
 16:  -0.03805442   0.01814146  -0.00942057
 17:   0.00466956  -0.04367244   0.02468902
 18:  -0.01631206   0.00718087   0.01195273
 19:  -0.01288233  -0.01517103   0.04562420
 20:   0.01547579  -0.00046826  -0.00339998
 21:  -0.00496631   0.00991371  -0.00365287
 22:   0.00813602  -0.01231320   0.00228392
 23:  -0.00453463   0.00327834   0.01498067
 24:   0.02178339   0.01350385  -0.00005797
 25:   0.00053523   0.01760763  -0.03067272
 26:  -0.00775335  -0.00148470  -0.00430061
 27:   0.00438375  -0.00147441  -0.00679656
 28:   0.01521398   0.03151954  -0.03734800
 29:  -0.00079877  -0.00801562   0.01426992
 30:   0.01537610   0.01028666   0.00723579
 31:  -0.02059330  -0.02813889  -0.00104875
 32:   0.04619974   0.02114403   0.00570039
 33:  -0.02727505  -0.00282274  -0.00255785
 34:  -0.00905119  -0.01667492   0.01204231
 35:   0.00221258  -0.00140476   0.00344823
 36:  -0.00903894   0.01969269   0.00506829
 37:   0.00615041  -0.00546465   0.00035520
 38:  -0.00360984   0.01338549  -0.00384259
 39:  -0.01888004  -0.00054494  -0.01633001
 40:   0.00297389  -0.00726553  -0.00482703
 41:   0.00069054  -0.00371138  -0.01258251
 42:   0.00066455  -0.00808979  -0.00250680
 43:  -0.00541286  -0.00221014  -0.00266193
 44:   0.01991979   0.01258285   0.01349019
 45:  -0.03296555   0.01653911   0.00386378
 46:   0.02149520  -0.03036514   0.02450996
 47:  -0.02488221  -0.02166379  -0.01220586
 48:   0.00869296  -0.00446048  -0.00043836
 49:  -0.00944345  -0.02776685  -0.00042735
 50:   0.01846595  -0.00006390  -0.00568791
 51:   0.00178313   0.00076976  -0.00912277
 52:  -0.02225508   0.01454249   0.00149312
 53:  -0.00131830   0.00222530   0.00561970
 54:   0.02401407   0.01703734   0.01195009
 55:   0.01052729  -0.00558944   0.00441516
 56:  -0.01154029   0.00651236  -0.00861420
 57:  -0.00284060   0.02497213  -0.00100692
 58:   0.00279496   0.01070142  -0.01760041
 59:   0.01861099  -0.00377398   0.00270661
 60:  -0.00717063  -0.01207309   0.00084279
 61:  -0.00150985  -0.03006709  -0.01687783
 62:  -0.01319996  -0.01330303   0.01085583
 63:   0.00960234  -0.02539085  -0.00451621
 64:   0.00503111  -0.00748660  -0.01475808
 65:  -0.00985437   0.02245874   0.02045603
 66:   0.02349431   0.01712315  -0.01360049
 67:   0.01045712   0.01856869   0.00792644
 68:  -0.00837417   0.01036358  -0.00845402
 69:  -0.00355110  -0.01807071  -0.00692404
 70:   0.00458257   0.02433873   0.01261689
 71:  -0.00806609   0.00976534  -0.00394285
 72:  -0.00900587   0.00906291   0.00679490
 73:   0.00785583  -0.01004087   0.00273328
 74:  -0.00069484   0.00578283   0.00653431
 75:  -0.03637124   0.03167124  -0.03052240
 76:  -0.02541159   0.03933213  -0.00475459
 77:   0.01650629  -0.00039179   0.01062512
 78:   0.02713468  -0.01450299  -0.00060894
 79:   0.02891690   0.03549629   0.02251120
 80:   0.00397510   0.00267289   0.00918028
 81:   0.00220048  -0.00223146   0.00631566
 82:   0.00342650  -0.00604179  -0.00372239
 83:   0.02157930  -0.01833573  -0.00517321
 84:  -0.01792393  -0.00887442  -0.00956096
 85:   0.00482218  -0.00376990   0.00077998
 86:  -0.02322086   0.00449168  -0.00673006
 87:  -0.00230208  -0.00888142  -0.01071012
 88:  -0.00179760  -0.00866354   0.01802540
 89:  -0.00244997  -0.04255930   0.00358972

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.247250
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.292975358229
-------------------------   --------------------


                            ***************************************
                            *     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  = (38.429079, 38.366408 30.415093)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34777      -0.62940       0.23622
Nuclear contribution   :      0.37757       0.54627      -0.12050
                        -----------------------------------------
Total Dipole Moment    :      0.02980      -0.08313       0.11571
                        -----------------------------------------
Magnitude (a.u.)       :      0.14557
Magnitude (Debye)      :      0.37000



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003704     0.001823     0.001671 
Rotational constants in MHz :   111.049145    54.656809    50.093100 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.026463    -0.143066    -0.004595 
x,y,z [Debye]:     0.067263    -0.363646    -0.011679 

 

                         *** 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  = (38.429079, 38.366408 30.415093)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34754      -0.62876       0.23643
Nuclear contribution   :      0.37757       0.54627      -0.12050
                        -----------------------------------------
Total Dipole Moment    :      0.03003      -0.08249       0.11593
                        -----------------------------------------
Magnitude (a.u.)       :      0.14541
Magnitude (Debye)      :      0.36961



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003704     0.001823     0.001671 
Rotational constants in MHz :   111.049145    54.656809    50.093100 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.027083    -0.142788    -0.004838 
x,y,z [Debye]:     0.068838    -0.362937    -0.012296 

 

                           *** 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  = (38.429079, 38.366408 30.415093)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.34053      -0.59716       0.21884
Nuclear contribution   :      0.37757       0.54627      -0.12050
                        -----------------------------------------
Total Dipole Moment    :      0.03704      -0.05089       0.09834
                        -----------------------------------------
Magnitude (a.u.)       :      0.11675
Magnitude (Debye)      :      0.29676



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003704     0.001823     0.001671 
Rotational constants in MHz :   111.049145    54.656809    50.093100 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.037017    -0.109432    -0.016907 
x,y,z [Debye]:     0.094090    -0.278154    -0.042975 

 

Timings for individual modules:

Sum of individual times         ...     2017.618 sec (=  33.627 min)
GTO integral calculation        ...        5.420 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      238.863 sec (=   3.981 min)  11.8 %
MP2 module                      ...     1773.334 sec (=  29.556 min)  87.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 43 seconds 971 msec
