
                                 *****************
                                 * 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  16.36  21.08  23.36  #1
| 14>   C  16.34  19.69  24.09  #2
| 15>   C  16.88  20.02  25.5  #3
| 16>   C  17.37  21.47  25.51  #4
| 17>   C  16.91  22.19  24.23  #5
| 18>   H  15.35  21.34  22.99  #6
| 19>   H  16.94  20.93  22.47  #7
| 20>   H  17.06  19.07  23.55  #8
| 21>   H  15.36  19.16  24.15  #9
| 22>   H  17.72  19.35  25.77  #10
| 23>   H  16.15  19.98  26.3  #11
| 24>   H  18.48  21.42  25.53  #12
| 25>   H  17.02  22.02  26.4  #13
| 26>   H  17.7  22.73  23.64  #14
| 27>   H  16.05  22.81  24.44  #15
| 28>   C  24.96  17.43  18.86  #16
| 29>   C  23.95  18.55  18.48  #17
| 30>   C  22.52  17.9  18.44  #18
| 31>   C  22.64  16.48  18.95  #19
| 32>   C  24.09  16.16  19.31  #20
| 33>   H  25.61  17.75  19.7  #21
| 34>   H  25.59  17.21  18.01  #22
| 35>   H  24.2  18.99  17.55  #23
| 36>   H  24.18  19.31  19.17  #24
| 37>   H  22.07  17.96  17.44  #25
| 38>   H  21.87  18.45  19.14  #26
| 39>   H  22.24  15.73  18.22  #27
| 40>   H  22.07  16.48  19.91  #28
| 41>   H  24.33  15.3  18.7  #29
| 42>   H  24.28  15.81  20.31  #30
| 43>   C  21.34  22.16  20.27  #31
| 44>   C  19.86  22.1  20.53  #32
| 45>   C  19.7  21.95  22.07  #33
| 46>   C  21.13  21.92  22.64  #34
| 47>   C  22.07  21.76  21.53  #35
| 48>   H  21.58  23.14  19.9  #36
| 49>   H  21.52  21.52  19.4  #37
| 50>   H  19.39  21.33  19.92  #38
| 51>   H  19.38  23.05  20.23  #39
| 52>   H  19.07  21.07  22.25  #40
| 53>   H  19.31  22.82  22.57  #41
| 54>   H  21.12  21.1  23.32  #42
| 55>   H  21.28  22.75  23.21  #43
| 56>   H  22.6  20.77  21.33  #44
| 57>   H  22.84  22.5  21.76  #45
| 58>   C  22.22  18.5  24.42  #46
| 59>   C  22.42  18.12  23  #47
| 60>   C  21.07  17.77  22.46  #48
| 61>   C  20.01  18.42  23.33  #49
| 62>   C  20.68  18.45  24.7  #50
| 63>   H  22.59  19.52  24.64  #51
| 64>   H  22.72  17.73  24.96  #52
| 65>   H  23.27  17.38  23.03  #53
| 66>   H  22.79  19.04  22.5  #54
| 67>   H  21  16.68  22.41  #55
| 68>   H  20.96  18.2  21.43  #56
| 69>   H  19.17  17.82  23.35  #57
| 70>   H  19.8  19.43  23.01  #58
| 71>   H  20.33  17.54  25.25  #59
| 72>   H  20.34  19.27  25.32  #60
| 73>   C  16.67  15.64  23.54  #61
| 74>   C  16  14.3  23.24  #62
| 75>   C  16.08  13.49  24.55  #63
| 76>   C  16.78  14.38  25.6  #64
| 77>   C  16.9  15.8  25.04  #65
| 78>   H  16.07  16.54  23.2  #66
| 79>   H  17.6  15.67  22.95  #67
| 80>   H  16.66  13.8  22.44  #68
| 81>   H  15.03  14.34  22.79  #69
| 82>   H  16.6  12.52  24.47  #70
| 83>   H  15.12  13.2  24.83  #71
| 84>   H  17.84  13.95  25.73  #72
| 85>   H  16.3  14.38  26.58  #73
| 86>   H  17.87  16.31  25.26  #74
| 87>   H  16.08  16.32  25.52  #75
| 88>   C  25.94  18.42  24.44  #76
| 89>   C  27.43  17.88  24.56  #77
| 90>   C  27.7  17.44  25.93  #78
| 91>   C  26.6  18.05  26.81  #79
| 92>   C  25.43  18.31  25.89  #80
| 93>   H  25.23  17.96  23.77  #81
| 94>   H  25.95  19.41  24.14  #82
| 95>   H  28.07  18.75  24.37  #83
| 96>   H  27.59  17.13  23.78  #84
| 97>   H  28.68  17.81  26.12  #85
| 98>   H  27.79  16.37  25.98  #86
| 99>   H  26.98  18.96  27.25  #87
|100>   H  26.35  17.37  27.68  #88
|101>   H  25.01  19.29  26.24  #89
|102>   H  24.64  17.55  26.04  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.360000   21.080000   23.360000
  C     16.340000   19.690000   24.090000
  C     16.880000   20.020000   25.500000
  C     17.370000   21.470000   25.510000
  C     16.910000   22.190000   24.230000
  H     15.350000   21.340000   22.990000
  H     16.940000   20.930000   22.470000
  H     17.060000   19.070000   23.550000
  H     15.360000   19.160000   24.150000
  H     17.720000   19.350000   25.770000
  H     16.150000   19.980000   26.300000
  H     18.480000   21.420000   25.530000
  H     17.020000   22.020000   26.400000
  H     17.700000   22.730000   23.640000
  H     16.050000   22.810000   24.440000
  C     24.960000   17.430000   18.860000
  C     23.950000   18.550000   18.480000
  C     22.520000   17.900000   18.440000
  C     22.640000   16.480000   18.950000
  C     24.090000   16.160000   19.310000
  H     25.610000   17.750000   19.700000
  H     25.590000   17.210000   18.010000
  H     24.200000   18.990000   17.550000
  H     24.180000   19.310000   19.170000
  H     22.070000   17.960000   17.440000
  H     21.870000   18.450000   19.140000
  H     22.240000   15.730000   18.220000
  H     22.070000   16.480000   19.910000
  H     24.330000   15.300000   18.700000
  H     24.280000   15.810000   20.310000
  C     21.340000   22.160000   20.270000
  C     19.860000   22.100000   20.530000
  C     19.700000   21.950000   22.070000
  C     21.130000   21.920000   22.640000
  C     22.070000   21.760000   21.530000
  H     21.580000   23.140000   19.900000
  H     21.520000   21.520000   19.400000
  H     19.390000   21.330000   19.920000
  H     19.380000   23.050000   20.230000
  H     19.070000   21.070000   22.250000
  H     19.310000   22.820000   22.570000
  H     21.120000   21.100000   23.320000
  H     21.280000   22.750000   23.210000
  H     22.600000   20.770000   21.330000
  H     22.840000   22.500000   21.760000
  C     22.220000   18.500000   24.420000
  C     22.420000   18.120000   23.000000
  C     21.070000   17.770000   22.460000
  C     20.010000   18.420000   23.330000
  C     20.680000   18.450000   24.700000
  H     22.590000   19.520000   24.640000
  H     22.720000   17.730000   24.960000
  H     23.270000   17.380000   23.030000
  H     22.790000   19.040000   22.500000
  H     21.000000   16.680000   22.410000
  H     20.960000   18.200000   21.430000
  H     19.170000   17.820000   23.350000
  H     19.800000   19.430000   23.010000
  H     20.330000   17.540000   25.250000
  H     20.340000   19.270000   25.320000
  C     16.670000   15.640000   23.540000
  C     16.000000   14.300000   23.240000
  C     16.080000   13.490000   24.550000
  C     16.780000   14.380000   25.600000
  C     16.900000   15.800000   25.040000
  H     16.070000   16.540000   23.200000
  H     17.600000   15.670000   22.950000
  H     16.660000   13.800000   22.440000
  H     15.030000   14.340000   22.790000
  H     16.600000   12.520000   24.470000
  H     15.120000   13.200000   24.830000
  H     17.840000   13.950000   25.730000
  H     16.300000   14.380000   26.580000
  H     17.870000   16.310000   25.260000
  H     16.080000   16.320000   25.520000
  C     25.940000   18.420000   24.440000
  C     27.430000   17.880000   24.560000
  C     27.700000   17.440000   25.930000
  C     26.600000   18.050000   26.810000
  C     25.430000   18.310000   25.890000
  H     25.230000   17.960000   23.770000
  H     25.950000   19.410000   24.140000
  H     28.070000   18.750000   24.370000
  H     27.590000   17.130000   23.780000
  H     28.680000   17.810000   26.120000
  H     27.790000   16.370000   25.980000
  H     26.980000   18.960000   27.250000
  H     26.350000   17.370000   27.680000
  H     25.010000   19.290000   26.240000
  H     24.640000   17.550000   26.040000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   30.915920   39.835427   44.144002
   1 C     6.0000    0    12.011   30.878125   37.208708   45.523503
   2 C     6.0000    0    12.011   31.898577   37.832317   48.188016
   3 C     6.0000    0    12.011   32.824543   40.572420   48.206914
   4 C     6.0000    0    12.011   31.955269   41.933023   45.788064
   5 H     1.0000    0     1.008   29.007296   40.326756   43.444804
   6 H     1.0000    0     1.008   32.011961   39.551968   42.462146
   7 H     1.0000    0     1.008   32.238728   36.037077   44.503050
   8 H     1.0000    0     1.008   29.026193   36.207153   45.636886
   9 H     1.0000    0     1.008   33.485947   36.566201   48.698242
  10 H     1.0000    0     1.008   30.519077   37.756728   49.699797
  11 H     1.0000    0     1.008   34.922139   40.477934   48.244708
  12 H     1.0000    0     1.008   32.163139   41.611769   49.888770
  13 H     1.0000    0     1.008   33.448153   42.953475   44.673126
  14 H     1.0000    0     1.008   30.330104   43.104653   46.184907
  15 C     6.0000    0    12.011   47.167564   32.937927   35.640235
  16 C     6.0000    0    12.011   45.258941   35.054420   34.922139
  17 C     6.0000    0    12.011   42.556633   33.826098   34.846550
  18 C     6.0000    0    12.011   42.783400   31.142687   35.810310
  19 C     6.0000    0    12.011   45.523503   30.537974   36.490612
  20 H     1.0000    0     1.008   48.395886   33.542639   37.227605
  21 H     1.0000    0     1.008   48.358092   32.522187   34.033968
  22 H     1.0000    0     1.008   45.731372   35.885899   33.164694
  23 H     1.0000    0     1.008   45.693578   36.490612   36.226050
  24 H     1.0000    0     1.008   41.706256   33.939481   32.956824
  25 H     1.0000    0     1.008   41.328311   34.865447   36.169358
  26 H     1.0000    0     1.008   42.027509   29.725392   34.430810
  27 H     1.0000    0     1.008   41.706256   31.142687   37.624447
  28 H     1.0000    0     1.008   45.977037   28.912810   35.337879
  29 H     1.0000    0     1.008   45.882551   29.876570   38.380338
  30 C     6.0000    0    12.011   40.326756   41.876331   38.304749
  31 C     6.0000    0    12.011   37.529961   41.762948   38.796078
  32 C     6.0000    0    12.011   37.227605   41.479489   41.706256
  33 C     6.0000    0    12.011   39.929913   41.422797   42.783400
  34 C     6.0000    0    12.011   41.706256   41.120441   40.685804
  35 H     1.0000    0     1.008   40.780290   43.728263   37.605550
  36 H     1.0000    0     1.008   40.666906   40.666906   36.660687
  37 H     1.0000    0     1.008   36.641790   40.307858   37.643345
  38 H     1.0000    0     1.008   36.622892   43.558187   38.229160
  39 H     1.0000    0     1.008   36.037077   39.816530   42.046406
  40 H     1.0000    0     1.008   36.490612   43.123550   42.651119
  41 H     1.0000    0     1.008   39.911016   39.873221   44.068413
  42 H     1.0000    0     1.008   40.213372   42.991270   43.860544
  43 H     1.0000    0     1.008   42.707811   39.249612   40.307858
  44 H     1.0000    0     1.008   43.161345   42.518838   41.120441
  45 C     6.0000    0    12.011   41.989715   34.959933   46.147112
  46 C     6.0000    0    12.011   42.367660   34.241838   43.463701
  47 C     6.0000    0    12.011   39.816530   33.580433   42.443249
  48 C     6.0000    0    12.011   37.813420   34.808755   44.087311
  49 C     6.0000    0    12.011   39.079536   34.865447   46.676236
  50 H     1.0000    0     1.008   42.688913   36.887454   46.562852
  51 H     1.0000    0     1.008   42.934578   33.504844   47.167564
  52 H     1.0000    0     1.008   43.973927   32.843440   43.520393
  53 H     1.0000    0     1.008   43.066859   35.980386   42.518838
  54 H     1.0000    0     1.008   39.684249   31.520632   42.348763
  55 H     1.0000    0     1.008   39.608660   34.393016   40.496831
  56 H     1.0000    0     1.008   36.226050   33.674920   44.125105
  57 H     1.0000    0     1.008   37.416577   36.717379   43.482598
  58 H     1.0000    0     1.008   38.418132   33.145796   47.715585
  59 H     1.0000    0     1.008   38.437030   36.415023   47.847866
  60 C     6.0000    0    12.011   31.501735   29.555317   44.484153
  61 C     6.0000    0    12.011   30.235618   27.023084   43.917235
  62 C     6.0000    0    12.011   30.386796   25.492406   46.392777
  63 C     6.0000    0    12.011   31.709605   27.174262   48.376989
  64 C     6.0000    0    12.011   31.936372   29.857673   47.318742
  65 H     1.0000    0     1.008   30.367899   31.256070   43.841646
  66 H     1.0000    0     1.008   33.259180   29.612009   43.369215
  67 H     1.0000    0     1.008   31.482837   26.078221   42.405454
  68 H     1.0000    0     1.008   28.402584   27.098673   43.066859
  69 H     1.0000    0     1.008   31.369454   23.659371   46.241598
  70 H     1.0000    0     1.008   28.572659   24.944385   46.921900
  71 H     1.0000    0     1.008   33.712714   26.361680   48.622653
  72 H     1.0000    0     1.008   30.802536   27.174262   50.228921
  73 H     1.0000    0     1.008   33.769406   30.821433   47.734482
  74 H     1.0000    0     1.008   30.386796   30.840331   48.225811
  75 C     6.0000    0    12.011   49.019496   34.808755   46.184907
  76 C     6.0000    0    12.011   51.835188   33.788303   46.411674
  77 C     6.0000    0    12.011   52.345414   32.956824   49.000599
  78 C     6.0000    0    12.011   50.266715   34.109557   50.663558
  79 C     6.0000    0    12.011   48.055736   34.600886   48.925010
  80 H     1.0000    0     1.008   47.677790   33.939481   44.918790
  81 H     1.0000    0     1.008   49.038393   36.679584   45.617989
  82 H     1.0000    0     1.008   53.044613   35.432365   46.052626
  83 H     1.0000    0     1.008   52.137544   32.371009   44.937687
  84 H     1.0000    0     1.008   54.197346   33.656022   49.359647
  85 H     1.0000    0     1.008   52.515489   30.934817   49.095085
  86 H     1.0000    0     1.008   50.984811   35.829207   51.495037
  87 H     1.0000    0     1.008   49.794284   32.824543   52.307619
  88 H     1.0000    0     1.008   47.262051   36.452817   49.586414
  89 H     1.0000    0     1.008   46.562852   33.164694   49.208469

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.570159227594     0.00000000     0.00000000
 C      2   1   0     1.545509624687   103.33734536     0.00000000
 C      3   2   1     1.530588122259   108.66874427   352.30487045
 C      1   2   3     1.513770127860   112.74064590     1.63915056
 H      1   2   3     1.106616464725   110.59833021   237.25944396
 H      1   2   3     1.072846680565   105.59271757   124.86734171
 H      2   1   3     1.092886087385   105.31358653   244.59298176
 H      2   1   3     1.115750868250   117.17452645   122.46142863
 H      3   2   1     1.107880860021   110.98522874   232.23338357
 H      3   2   1     1.083743512091   115.48186457   108.94714382
 H      4   3   2     1.111305538545   106.09654130   252.93926026
 H      4   3   2     1.103222552344   112.08591895   134.12921530
 H      5   1   2     1.124188596277   107.81340261   129.62023373
 H      5   1   2     1.080786750474   104.07582911   249.49559409
 C      8   2   1     9.332507701577   154.91550815    36.65205615
 C     16   8   2     1.555281325034    56.39383140   307.37880593
 C     17  16   8     1.571305189962   107.41714161   310.79645033
 C     18  17  16     1.513571934201   107.90047715     6.88075561
 C     19  18  17     1.527907065237   110.55585719   359.36683148
 H     16   8   2     1.109279045146    93.71407962    60.17005097
 H     16   8   2     1.080647953776   157.60163435   251.65089568
 H     17  16   8     1.058772874605   111.13345634   188.74012635
 H     17  16   8     1.051950569181   102.59283784    79.30544512
 H     18  17  16     1.098225841983   111.93057756   241.95697599
 H     18  17  16     1.102270384252   108.30571672   122.97904639
 H     19  18  17     1.120446339634   112.34343777   235.26162751
 H     19  18  17     1.116467643956   104.43327091   113.40891419
 H     20  19  18     1.081341759112   104.13939872   237.49719129
 H     20  19  18     1.076382831524   117.03368403   124.50909259
 C     26  18  17     3.914319864293   137.40013542    37.85371807
 C     31  26  18     1.503861695769    98.35738328   147.24981255
 C     32  31  26     1.555538491970   106.03561005   100.18737352
 C     33  32  31     1.539707764480   105.83402531   359.61424751
 C     34  33  32     1.463318147226   108.53718375   348.31773136
 H     31  26  18     1.074662737793   137.28047320    18.24209220
 H     31  26  18     1.094942920887    36.32875438    41.53644095
 H     32  31  26     1.088990358084   110.86156013   333.19776534
 H     32  31  26     1.105848090833   110.24238382   216.68690515
 H     33  32  31     1.097132626440   107.38759531   233.70372946
 H     33  32  31     1.076568622987   114.77991745   109.32663726
 H     34  33  32     1.065316854274   104.03892524   226.62874071
 H     34  33  32     1.017988212112   109.16257344   114.09466042
 H     35  34  33     1.140613869809   121.76236788   254.44300404
 H     35  34  33     1.092428487362   102.65078530   134.61600009
 C     42  34  33     3.029851481509   152.72958694   127.84061641
 C     46  42  34     1.483509352852    85.48285264   319.06738923
 C     47  46  42     1.495526663086   106.49126449   284.27082657
 C     48  47  46     1.517563837208   108.86133659    21.47315067
 C     49  48  47     1.525352418296   102.50459710   329.42436677
 H     46  42  34     1.107113363662    53.33551067    81.44181711
 H     46  42  34     1.065129100156   167.12127147    95.14374146
 H     47  46  42     1.127386357909   104.14086294   153.60259900
 H     47  46  42     1.110540408990   105.28809918    40.37051657
 H     48  47  46     1.093389226214   107.91519652   257.13295072
 H     48  47  46     1.121561411604   109.29348349   138.12043988
 H     49  48  47     1.032472759931   109.29750989   212.10111609
 H     49  48  47     1.080092588624   111.49866157    86.42940264
 H     50  49  48     1.119419492416   106.73606124   264.50523609
 H     50  49  48     1.082774214691   113.03255302   151.19139487
 C     57  49  48     3.322423814025   174.04483246    58.36584118
 C     61  57  49     1.527907065237   153.40392834   305.14916513
 C     62  61  57     1.542271052701   105.72890677   105.02980681
 C     63  62  61     1.544215010936   107.35979265     0.74226458
 C     61  57  49     1.525942331807    82.76147154    67.61299683
 H     61  57  49     1.133843022645    81.96436520   175.94256293
 H     61  57  49     1.101771301133    46.87123895   295.82548392
 H     62  61  57     1.151347037170   105.42184590   349.18752455
 H     62  61  57     1.070046727952   116.57038785   234.31631523
 H     63  62  61     1.103494449465   115.12083131   237.87573150
 H     63  62  61     1.041201229350   109.07918666   123.88469311
 H     64  63  62     1.151260179108   106.19367365   253.74088580
 H     64  63  62     1.091237829256   114.28339045   135.19638966
 H     65  61  57     1.117765628385   111.84624363   346.20422350
 H     65  61  57     1.083143573124   111.82978976   110.78870403
 C     53  47  46     3.193524698511   115.36282201   304.63218485
 C     76  53  47     1.589370944745   134.94959802   190.29556637
 C     77  76  53     1.464035518695   110.22170398   250.17079770
 C     78  77  76     1.535089573934   106.55043578   343.39164167
 C     79  78  77     1.510926867853   105.91481525    23.95526528
 H     76  53  47     1.079166344916    15.63642689   222.44509695
 H     76  53  47     1.034504712411   101.05161465   323.25985069
 H     77  76  53     1.096631205100   105.33686057   135.03755396
 H     77  76  53     1.093846424321   108.43596534    17.80287700
 H     78  77  76     1.064612605599   103.43365772   222.01856481
 H     78  77  76     1.074941858893   110.98507813   109.77457184
 H     79  78  77     1.079861102179   108.43838977   263.50747038
 H     79  78  77     1.132166065558   111.10473763   147.74836809
 H     80  79  78     1.122185367932   104.48850585   218.82235216
 H     80  79  78     1.106435718874   110.61871199   104.13733149

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.967170926803     0.00000000     0.00000000
 C      2   1   0     2.920589927998   103.33734536     0.00000000
 C      3   2   1     2.892392374902   108.66874427   352.30487045
 C      1   2   3     2.860610971366   112.74064590     1.63915056
 H      1   2   3     2.091202053618   110.59833021   237.25944396
 H      1   2   3     2.027386409955   105.59271757   124.86734171
 H      2   1   3     2.065255400731   105.31358653   244.59298176
 H      2   1   3     2.108463574677   117.17452645   122.46142863
 H      3   2   1     2.093591414452   110.98522874   232.23338357
 H      3   2   1     2.047978437267   115.48186457   108.94714382
 H      4   3   2     2.100063118959   106.09654130   252.93926026
 H      4   3   2     2.084788488695   112.08591895   134.12921530
 H      5   1   2     2.124408569842   107.81340261   129.62023373
 H      5   1   2     2.042390967566   104.07582911   249.49559409
 C      8   2   1    17.635883698692   154.91550815    36.65205615
 C     16   8   2     2.939055765517    56.39383140   307.37880593
 C     17  16   8     2.969336481836   107.41714161   310.79645033
 C     18  17  16     2.860236439629   107.90047715     6.88075561
 C     19  18  17     2.887325911381   110.55585719   359.36683148
 H     16   8   2     2.096233601424    93.71407962    60.17005097
 H     16   8   2     2.042128679819   157.60163435   251.65089568
 H     17  16   8     2.000790771029   111.13345634   188.74012635
 H     17  16   8     1.987898482174   102.59283784    79.30544512
 H     18  17  16     2.075346074544   111.93057756   241.95697599
 H     18  17  16     2.082989151769   108.30571672   122.97904639
 H     19  18  17     2.117336729663   112.34343777   235.26162751
 H     19  18  17     2.109818084461   104.43327091   113.40891419
 H     20  19  18     2.043439781895   104.13939872   237.49719129
 H     20  19  18     2.034068766835   117.03368403   124.50909259
 C     26  18  17     7.396992544082   137.40013542    37.85371807
 C     31  26  18     2.841886748297    98.35738328   147.24981255
 C     32  31  26     2.939541740596   106.03561005   100.18737352
 C     33  32  31     2.909626001139   105.83402531   359.61424751
 C     34  33  32     2.765270545054   108.53718375   348.31773136
 H     31  26  18     2.030818260758   137.28047320    18.24209220
 H     31  26  18     2.069142252752    36.32875438    41.53644095
 H     32  31  26     2.057893539260   110.86156013   333.19776534
 H     32  31  26     2.089750037395   110.24238382   216.68690515
 H     33  32  31     2.073280196562   107.38759531   233.70372946
 H     33  32  31     2.034419861818   114.77991745   109.32663726
 H     34  33  32     2.013157100428   104.03892524   226.62874071
 H     34  33  32     1.923718928453   109.16257344   114.09466042
 H     35  34  33     2.155447838491   121.76236788   254.44300404
 H     35  34  33     2.064390662008   102.65078530   134.61600009
 C     42  34  33     5.725589526507   152.72958694   127.84061641
 C     46  42  34     2.803426394001    85.48285264   319.06738923
 C     47  46  42     2.826135819209   106.49126449   284.27082657
 C     48  47  46     2.867780043065   108.86133659    21.47315067
 C     49  48  47     2.882498328293   102.50459710   329.42436677
 H     46  42  34     2.092141056526    53.33551067    81.44181711
 H     46  42  34     2.012802296566   167.12127147    95.14374146
 H     47  46  42     2.130451463568   104.14086294   153.60259900
 H     47  46  42     2.098617233644   105.28809918    40.37051657
 H     48  47  46     2.066206195324   107.91519652   257.13295072
 H     48  47  46     2.119443910306   109.29348349   138.12043988
 H     49  48  47     1.951090757004   109.29750989   212.10111609
 H     49  48  47     2.041079191777   111.49866157    86.42940264
 H     50  49  48     2.115396269639   106.73606124   264.50523609
 H     50  49  48     2.046146730638   113.03255302   151.19139487
 C     57  49  48     6.278471109325   174.04483246    58.36584118
 C     61  57  49     2.887325911381   153.40392834   305.14916513
 C     62  61  57     2.914469913880   105.72890677   105.02980681
 C     63  62  61     2.918143462559   107.35979265     0.74226458
 C     61  57  49     2.883613103272    82.76147154    67.61299683
 H     61  57  49     2.142652791656    81.96436520   175.94256293
 H     61  57  49     2.082046021355    46.87123895   295.82548392
 H     62  61  57     2.175730585353   105.42184590   349.18752455
 H     62  61  57     2.022095266327   116.57038785   234.31631523
 H     63  62  61     2.085302299791   115.12083131   237.87573150
 H     63  62  61     1.967585173774   109.07918666   123.88469311
 H     64  63  62     2.175566447403   106.19367365   253.74088580
 H     64  63  62     2.062140644269   114.28339045   135.19638966
 H     65  61  57     2.112270919559   111.84624363   346.20422350
 H     65  61  57     2.046844716921   111.82978976   110.78870403
 C     53  47  46     6.034887082099   115.36282201   304.63218485
 C     76  53  47     3.003475810780   134.94959802   190.29556637
 C     77  76  53     2.766626180667   110.22170398   250.17079770
 C     78  77  76     2.900898885773   106.55043578   343.39164167
 C     79  78  77     2.855237988626   105.91481525    23.95526528
 H     76  53  47     2.039328844837    15.63642689   222.44509695
 H     76  53  47     1.954930590707   101.05161465   323.25985069
 H     77  76  53     2.072332647552   105.33686057   135.03755396
 H     77  76  53     2.067070174536   108.43596534    17.80287700
 H     78  77  76     2.011826263302   103.43365772   222.01856481
 H     78  77  76     2.031345723196   110.98507813   109.77457184
 H     79  78  77     2.040641745793   108.43838977   263.50747038
 H     79  78  77     2.139483802023   111.10473763   147.74836809
 H     80  79  78     2.120623016885   104.48850585   218.82235216
 H     80  79  78     2.090860493460   110.61871199   104.13733149

---------------------
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             ...     84318
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    152728
          la=0 lb=0:  29419 shell pairs
          la=1 lb=0:  26605 shell pairs
          la=1 lb=1:   6068 shell pairs
          la=2 lb=0:   9789 shell pairs
          la=2 lb=1:   4359 shell pairs
          la=2 lb=2:    807 shell pairs
          la=3 lb=0:   4442 shell pairs
          la=3 lb=1:   1975 shell pairs
          la=3 lb=2:    698 shell pairs
          la=3 lb=3:    156 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3001.431282484933 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.3 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            ....   3001.4312824849 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                        ... 4.715e-05
Time for diagonalization                   ...    0.260 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.237 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.896 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 (   2.9 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                  ...    46727
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    95019
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
UseSFitting                                  ... on

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

Total number of grid points                  ...   204725
Total number of batches                      ...     3241
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2275
UseSFitting                                  ... on

Time for X-Grid setup             =    4.403 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3854706663   0.000000000000 0.03574043  0.00044050  0.2264040 0.7000
  1  -1170.0393970836  -0.653926417236 0.02901235  0.00035249  0.1622316 0.7000
                               ***Turning on DIIS***
  2  -1170.4239533532  -0.384556269595 0.02152755  0.00023519  0.1205726 0.7000
  3  -1174.8176446622  -4.393691309042 0.05480432  0.00051666  0.0890538 0.0000
  4  -1170.9786227267   3.839021935465 0.00524277  0.00009571  0.0080303 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  -1171.23863048  -0.2600077522  0.001008  0.001008  0.002391  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20975907   0.0288714066  0.000364  0.000456  0.003886  0.000038
  7  -1171.20989002  -0.0001309515  0.000142  0.000310  0.000909  0.000014
  8  -1171.20991010  -0.0000200766  0.000049  0.000043  0.000429  0.000004
  9  -1171.20991141  -0.0000013136  0.000011  0.000011  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.702581859 Eh
New exchange energy                            =   -177.702674543 Eh
Exchange energy change after final integration =     -0.000092685 Eh
Total energy after final integration           =  -1171.210004076 Eh
Final COS-X integration done in                =    44.145 sec

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

Total Energy       :        -1171.21000408 Eh          -31870.24446 eV

Components:
Nuclear Repulsion  :         3001.43128248 Eh           81673.09738 eV
Electronic Energy  :        -4172.64128656 Eh         -113543.34184 eV
One Electron Energy:        -7555.60445591 Eh         -205598.44967 eV
Two Electron Energy:         3382.96316935 Eh           92055.10783 eV
Max COSX asymmetry :            0.00000556 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.46883906 Eh          -63741.81768 eV
Kinetic Energy     :         1171.25883499 Eh           31871.57322 eV
Virial Ratio       :            1.99995831


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

  Last Energy change         ...    2.2274e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4105e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9933e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.0144e-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     -11.214838      -305.1712 
   1   2.0000     -11.214254      -305.1554 
   2   2.0000     -11.213063      -305.1229 
   3   2.0000     -11.213021      -305.1218 
   4   2.0000     -11.212691      -305.1128 
   5   2.0000     -11.212390      -305.1047 
   6   2.0000     -11.210928      -305.0649 
   7   2.0000     -11.210271      -305.0470 
   8   2.0000     -11.210090      -305.0421 
   9   2.0000     -11.210007      -305.0398 
  10   2.0000     -11.209612      -305.0290 
  11   2.0000     -11.209314      -305.0210 
  12   2.0000     -11.209149      -305.0165 
  13   2.0000     -11.209035      -305.0134 
  14   2.0000     -11.207000      -304.9580 
  15   2.0000     -11.206743      -304.9510 
  16   2.0000     -11.206590      -304.9468 
  17   2.0000     -11.206536      -304.9454 
  18   2.0000     -11.206331      -304.9398 
  19   2.0000     -11.205994      -304.9306 
  20   2.0000     -11.205818      -304.9258 
  21   2.0000     -11.204836      -304.8991 
  22   2.0000     -11.202358      -304.8317 
  23   2.0000     -11.202067      -304.8237 
  24   2.0000     -11.201276      -304.8022 
  25   2.0000     -11.201002      -304.7948 
  26   2.0000     -11.199899      -304.7647 
  27   2.0000     -11.198798      -304.7348 
  28   2.0000     -11.195925      -304.6566 
  29   2.0000     -11.194181      -304.6091 
  30   2.0000      -1.126736       -30.6601 
  31   2.0000      -1.123481       -30.5715 
  32   2.0000      -1.115629       -30.3578 
  33   2.0000      -1.108981       -30.1769 
  34   2.0000      -1.104553       -30.0564 
  35   2.0000      -1.097676       -29.8693 
  36   2.0000      -0.979973       -26.6664 
  37   2.0000      -0.978619       -26.6296 
  38   2.0000      -0.971778       -26.4434 
  39   2.0000      -0.964749       -26.2522 
  40   2.0000      -0.964050       -26.2331 
  41   2.0000      -0.962252       -26.1842 
  42   2.0000      -0.959106       -26.0986 
  43   2.0000      -0.955458       -25.9993 
  44   2.0000      -0.954356       -25.9694 
  45   2.0000      -0.952541       -25.9199 
  46   2.0000      -0.951195       -25.8833 
  47   2.0000      -0.949689       -25.8423 
  48   2.0000      -0.780179       -21.2298 
  49   2.0000      -0.777794       -21.1648 
  50   2.0000      -0.776407       -21.1271 
  51   2.0000      -0.774106       -21.0645 
  52   2.0000      -0.771058       -20.9815 
  53   2.0000      -0.769467       -20.9383 
  54   2.0000      -0.766673       -20.8622 
  55   2.0000      -0.763769       -20.7832 
  56   2.0000      -0.762054       -20.7365 
  57   2.0000      -0.759356       -20.6631 
  58   2.0000      -0.758964       -20.6524 
  59   2.0000      -0.753321       -20.4989 
  60   2.0000      -0.679553       -18.4916 
  61   2.0000      -0.661077       -17.9888 
  62   2.0000      -0.659642       -17.9498 
  63   2.0000      -0.654703       -17.8154 
  64   2.0000      -0.652385       -17.7523 
  65   2.0000      -0.649155       -17.6644 
  66   2.0000      -0.645456       -17.5637 
  67   2.0000      -0.643135       -17.5006 
  68   2.0000      -0.639055       -17.3896 
  69   2.0000      -0.636455       -17.3188 
  70   2.0000      -0.629699       -17.1350 
  71   2.0000      -0.627900       -17.0860 
  72   2.0000      -0.597253       -16.2521 
  73   2.0000      -0.582198       -15.8424 
  74   2.0000      -0.578192       -15.7334 
  75   2.0000      -0.576136       -15.6775 
  76   2.0000      -0.574562       -15.6346 
  77   2.0000      -0.573318       -15.6008 
  78   2.0000      -0.570729       -15.5303 
  79   2.0000      -0.568804       -15.4779 
  80   2.0000      -0.567469       -15.4416 
  81   2.0000      -0.564245       -15.3539 
  82   2.0000      -0.563569       -15.3355 
  83   2.0000      -0.560978       -15.2650 
  84   2.0000      -0.499271       -13.5858 
  85   2.0000      -0.495620       -13.4865 
  86   2.0000      -0.486018       -13.2252 
  87   2.0000      -0.482058       -13.1175 
  88   2.0000      -0.480885       -13.0855 
  89   2.0000      -0.480232       -13.0678 
  90   2.0000      -0.477844       -13.0028 
  91   2.0000      -0.475548       -12.9403 
  92   2.0000      -0.474571       -12.9137 
  93   2.0000      -0.473674       -12.8893 
  94   2.0000      -0.471186       -12.8216 
  95   2.0000      -0.470835       -12.8121 
  96   2.0000      -0.470350       -12.7989 
  97   2.0000      -0.468279       -12.7425 
  98   2.0000      -0.467487       -12.7210 
  99   2.0000      -0.466525       -12.6948 
 100   2.0000      -0.464659       -12.6440 
 101   2.0000      -0.464030       -12.6269 
 102   2.0000      -0.462319       -12.5803 
 103   2.0000      -0.457658       -12.4535 
 104   2.0000      -0.453582       -12.3426 
 105   2.0000      -0.451927       -12.2975 
 106   2.0000      -0.450916       -12.2700 
 107   2.0000      -0.447815       -12.1857 
 108   2.0000      -0.447441       -12.1755 
 109   2.0000      -0.446675       -12.1546 
 110   2.0000      -0.444177       -12.0867 
 111   2.0000      -0.440770       -11.9940 
 112   2.0000      -0.439108       -11.9487 
 113   2.0000      -0.438480       -11.9316 
 114   2.0000      -0.438033       -11.9195 
 115   2.0000      -0.435871       -11.8606 
 116   2.0000      -0.432741       -11.7755 
 117   2.0000      -0.431820       -11.7504 
 118   2.0000      -0.429809       -11.6957 
 119   2.0000      -0.426982       -11.6188 
 120   0.0000       0.108899         2.9633 
 121   0.0000       0.121076         3.2946 
 122   0.0000       0.126165         3.4331 
 123   0.0000       0.132403         3.6029 
 124   0.0000       0.139159         3.7867 
 125   0.0000       0.144746         3.9387 
 126   0.0000       0.147369         4.0101 
 127   0.0000       0.152094         4.1387 
 128   0.0000       0.156399         4.2558 
 129   0.0000       0.159023         4.3272 
 130   0.0000       0.163343         4.4448 
 131   0.0000       0.166074         4.5191 
 132   0.0000       0.168818         4.5938 
 133   0.0000       0.171886         4.6773 
 134   0.0000       0.173516         4.7216 
 135   0.0000       0.181961         4.9514 
 136   0.0000       0.183687         4.9984 
 137   0.0000       0.184207         5.0125 
 138   0.0000       0.185948         5.0599 
 139   0.0000       0.190711         5.1895 
 140   0.0000       0.192776         5.2457 
 141   0.0000       0.195129         5.3097 
 142   0.0000       0.196073         5.3354 
 143   0.0000       0.197669         5.3789 
 144   0.0000       0.200291         5.4502 
 145   0.0000       0.203852         5.5471 
 146   0.0000       0.204770         5.5721 
 147   0.0000       0.206020         5.6061 
 148   0.0000       0.211693         5.7604 
 149   0.0000       0.213600         5.8123 
 150   0.0000       0.218976         5.9586 
 151   0.0000       0.220152         5.9906 
 152   0.0000       0.224269         6.1027 
 153   0.0000       0.229988         6.2583 
 154   0.0000       0.232475         6.3260 
 155   0.0000       0.235372         6.4048 
 156   0.0000       0.237747         6.4694 
 157   0.0000       0.241812         6.5800 
 158   0.0000       0.245797         6.6885 
 159   0.0000       0.249899         6.8001 
 160   0.0000       0.252112         6.8603 
 161   0.0000       0.253336         6.8936 
 162   0.0000       0.256133         6.9697 
 163   0.0000       0.259703         7.0669 
 164   0.0000       0.263930         7.1819 
 165   0.0000       0.266191         7.2434 
 166   0.0000       0.269792         7.3414 
 167   0.0000       0.271856         7.3976 
 168   0.0000       0.272763         7.4223 
 169   0.0000       0.274927         7.4811 
 170   0.0000       0.276527         7.5247 
 171   0.0000       0.276928         7.5356 
 172   0.0000       0.283951         7.7267 
 173   0.0000       0.285854         7.7785 
 174   0.0000       0.287832         7.8323 
 175   0.0000       0.289991         7.8911 
 176   0.0000       0.293314         7.9815 
 177   0.0000       0.293851         7.9961 
 178   0.0000       0.296701         8.0737 
 179   0.0000       0.298721         8.1286 
 180   0.0000       0.302450         8.2301 
 181   0.0000       0.303165         8.2495 
 182   0.0000       0.306517         8.3407 
 183   0.0000       0.309637         8.4257 
 184   0.0000       0.310713         8.4549 
 185   0.0000       0.313488         8.5304 
 186   0.0000       0.314345         8.5538 
 187   0.0000       0.316036         8.5998 
 188   0.0000       0.320153         8.7118 
 189   0.0000       0.324031         8.8173 
 190   0.0000       0.326283         8.8786 
 191   0.0000       0.328357         8.9351 
 192   0.0000       0.331917         9.0319 
 193   0.0000       0.333705         9.0806 
 194   0.0000       0.334799         9.1103 
 195   0.0000       0.339160         9.2290 
 196   0.0000       0.340793         9.2735 
 197   0.0000       0.344699         9.3797 
 198   0.0000       0.350141         9.5278 
 199   0.0000       0.356281         9.6949 
 200   0.0000       0.357258         9.7215 
 201   0.0000       0.360064         9.7978 
 202   0.0000       0.362035         9.8515 
 203   0.0000       0.366299         9.9675 
 204   0.0000       0.369502        10.0547 
 205   0.0000       0.370286        10.0760 
 206   0.0000       0.375129        10.2078 
 207   0.0000       0.376571        10.2470 
 208   0.0000       0.380343        10.3497 
 209   0.0000       0.383721        10.4416 
 210   0.0000       0.386482        10.5167 
 211   0.0000       0.391173        10.6443 
 212   0.0000       0.392561        10.6821 
 213   0.0000       0.395180        10.7534 
 214   0.0000       0.396449        10.7879 
 215   0.0000       0.404480        11.0065 
 216   0.0000       0.406730        11.0677 
 217   0.0000       0.410064        11.1584 
 218   0.0000       0.411767        11.2048 
 219   0.0000       0.418306        11.3827 
 220   0.0000       0.421694        11.4749 
 221   0.0000       0.423156        11.5147 
 222   0.0000       0.426382        11.6024 
 223   0.0000       0.428864        11.6700 
 224   0.0000       0.430662        11.7189 
 225   0.0000       0.434214        11.8156 
 226   0.0000       0.441172        12.0049 
 227   0.0000       0.442644        12.0449 
 228   0.0000       0.447294        12.1715 
 229   0.0000       0.451130        12.2759 
 230   0.0000       0.456340        12.4176 
 231   0.0000       0.463475        12.6118 
 232   0.0000       0.466776        12.7016 
 233   0.0000       0.471485        12.8298 
 234   0.0000       0.474517        12.9123 
 235   0.0000       0.476976        12.9792 
 236   0.0000       0.481619        13.1055 
 237   0.0000       0.485400        13.2084 
 238   0.0000       0.487573        13.2675 
 239   0.0000       0.493038        13.4162 
 240   0.0000       0.495367        13.4796 
 241   0.0000       0.498002        13.5513 
 242   0.0000       0.503438        13.6992 
 243   0.0000       0.507633        13.8134 
 244   0.0000       0.509758        13.8712 
 245   0.0000       0.515185        14.0189 
 246   0.0000       0.516277        14.0486 
 247   0.0000       0.520650        14.1676 
 248   0.0000       0.522458        14.2168 
 249   0.0000       0.523827        14.2541 
 250   0.0000       0.526601        14.3295 
 251   0.0000       0.528334        14.3767 
 252   0.0000       0.530663        14.4401 
 253   0.0000       0.536243        14.5919 
 254   0.0000       0.540400        14.7050 
 255   0.0000       0.543191        14.7810 
 256   0.0000       0.545103        14.8330 
 257   0.0000       0.547583        14.9005 
 258   0.0000       0.549111        14.9421 
 259   0.0000       0.551310        15.0019 
 260   0.0000       0.552656        15.0385 
 261   0.0000       0.557689        15.1755 
 262   0.0000       0.559606        15.2277 
 263   0.0000       0.561466        15.2783 
 264   0.0000       0.564343        15.3566 
 265   0.0000       0.567439        15.4408 
 266   0.0000       0.567802        15.4507 
 267   0.0000       0.571204        15.5433 
 268   0.0000       0.572275        15.5724 
 269   0.0000       0.574752        15.6398 
 270   0.0000       0.579739        15.7755 
 271   0.0000       0.580469        15.7954 
 272   0.0000       0.582820        15.8593 
 273   0.0000       0.585590        15.9347 
 274   0.0000       0.589711        16.0469 
 275   0.0000       0.593415        16.1477 
 276   0.0000       0.594153        16.1677 
 277   0.0000       0.595592        16.2069 
 278   0.0000       0.596851        16.2412 
 279   0.0000       0.597521        16.2594 
 280   0.0000       0.601896        16.3784 
 281   0.0000       0.602795        16.4029 
 282   0.0000       0.604017        16.4361 
 283   0.0000       0.606003        16.4902 
 284   0.0000       0.606507        16.5039 
 285   0.0000       0.608461        16.5571 
 286   0.0000       0.609444        16.5838 
 287   0.0000       0.612969        16.6797 
 288   0.0000       0.614171        16.7124 
 289   0.0000       0.616686        16.7809 
 290   0.0000       0.618815        16.8388 
 291   0.0000       0.620084        16.8733 
 292   0.0000       0.622693        16.9443 
 293   0.0000       0.624148        16.9839 
 294   0.0000       0.626265        17.0415 
 295   0.0000       0.627446        17.0737 
 296   0.0000       0.631029        17.1712 
 297   0.0000       0.632286        17.2054 
 298   0.0000       0.634487        17.2653 
 299   0.0000       0.636870        17.3301 
 300   0.0000       0.640813        17.4374 
 301   0.0000       0.643215        17.5028 
 302   0.0000       0.646481        17.5916 
 303   0.0000       0.648523        17.6472 
 304   0.0000       0.650541        17.7021 
 305   0.0000       0.652903        17.7664 
 306   0.0000       0.658550        17.9201 
 307   0.0000       0.661161        17.9911 
 308   0.0000       0.665852        18.1188 
 309   0.0000       0.667119        18.1532 
 310   0.0000       0.668424        18.1887 
 311   0.0000       0.672168        18.2906 
 312   0.0000       0.678918        18.4743 
 313   0.0000       0.679183        18.4815 
 314   0.0000       0.681500        18.5446 
 315   0.0000       0.682781        18.5794 
 316   0.0000       0.684748        18.6329 
 317   0.0000       0.690541        18.7906 
 318   0.0000       0.690713        18.7953 
 319   0.0000       0.694376        18.8949 
 320   0.0000       0.696612        18.9558 
 321   0.0000       0.701328        19.0841 
 322   0.0000       0.701451        19.0874 
 323   0.0000       0.704633        19.1740 
 324   0.0000       0.707158        19.2428 
 325   0.0000       0.709236        19.2993 
 326   0.0000       0.709529        19.3073 
 327   0.0000       0.711335        19.3564 
 328   0.0000       0.713905        19.4264 
 329   0.0000       0.717109        19.5135 
 330   0.0000       0.718104        19.5406 
 331   0.0000       0.721212        19.6252 
 332   0.0000       0.724773        19.7221 
 333   0.0000       0.727011        19.7830 
 334   0.0000       0.730598        19.8806 
 335   0.0000       0.734844        19.9961 
 336   0.0000       0.736718        20.0471 
 337   0.0000       0.737774        20.0759 
 338   0.0000       0.740204        20.1420 
 339   0.0000       0.744794        20.2669 
 340   0.0000       0.748973        20.3806 
 341   0.0000       0.751726        20.4555 
 342   0.0000       0.752944        20.4887 
 343   0.0000       0.757995        20.6261 
 344   0.0000       0.761307        20.7162 
 345   0.0000       0.762773        20.7561 
 346   0.0000       0.766923        20.8690 
 347   0.0000       0.769565        20.9409 
 348   0.0000       0.772214        21.0130 
 349   0.0000       0.779946        21.2234 
 350   0.0000       0.783370        21.3166 
 351   0.0000       0.790947        21.5228 
 352   0.0000       0.792157        21.5557 
 353   0.0000       0.793894        21.6030 
 354   0.0000       0.797429        21.6992 
 355   0.0000       0.801263        21.8035 
 356   0.0000       0.807530        21.9740 
 357   0.0000       0.816367        22.2145 
 358   0.0000       0.818836        22.2817 
 359   0.0000       0.825808        22.4714 
 360   0.0000       0.827190        22.5090 
 361   0.0000       0.830267        22.5927 
 362   0.0000       0.837995        22.8030 
 363   0.0000       0.840808        22.8796 
 364   0.0000       0.843029        22.9400 
 365   0.0000       0.848752        23.0957 
 366   0.0000       0.849538        23.1171 
 367   0.0000       0.857801        23.3419 
 368   0.0000       0.859126        23.3780 
 369   0.0000       0.864213        23.5164 
 370   0.0000       0.866201        23.5705 
 371   0.0000       0.868133        23.6231 
 372   0.0000       0.870771        23.6949 
 373   0.0000       0.875496        23.8235 
 374   0.0000       0.876597        23.8534 
 375   0.0000       0.888085        24.1660 
 376   0.0000       0.892867        24.2961 
 377   0.0000       0.896777        24.4026 
 378   0.0000       0.907487        24.6940 
 379   0.0000       0.909291        24.7431 
 380   0.0000       0.914850        24.8943 
 381   0.0000       0.917267        24.9601 
 382   0.0000       0.922412        25.1001 
 383   0.0000       0.934075        25.4175 
 384   0.0000       0.938406        25.5353 
 385   0.0000       0.940283        25.5864 
 386   0.0000       0.951384        25.8885 
 387   0.0000       0.962468        26.1901 
 388   0.0000       0.965538        26.2736 
 389   0.0000       0.969313        26.3763 
 390   0.0000       0.974191        26.5091 
 391   0.0000       0.983389        26.7594 
 392   0.0000       0.996821        27.1249 
 393   0.0000       0.998730        27.1768 
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 845   0.0000       3.102999        84.4369 
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 847   0.0000       3.107865        84.5693 
 848   0.0000       3.118505        84.8588 
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 866   0.0000       3.207480        87.2800 
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 1007   0.0000       3.771283       102.6218 
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 1037   0.0000       3.906842       106.3106 
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 1063   0.0000       4.069192       110.7283 
 1064   0.0000       4.075970       110.9128 
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 1066   0.0000       4.081395       111.0604 
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 1068   0.0000       4.114090       111.9501 
 1069   0.0000       4.115002       111.9749 
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 1073   0.0000       4.137819       112.5958 
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 1077   0.0000       4.161525       113.2408 
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 1079   0.0000       4.181523       113.7850 
 1080   0.0000       4.186637       113.9242 
 1081   0.0000       4.190768       114.0366 
 1082   0.0000       4.198431       114.2451 
 1083   0.0000       4.204563       114.4120 
 1084   0.0000       4.207680       114.4968 
 1085   0.0000       4.209911       114.5575 
 1086   0.0000       4.211629       114.6042 
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 1088   0.0000       4.216810       114.7452 
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 1090   0.0000       4.222202       114.8919 
 1091   0.0000       4.224870       114.9646 
 1092   0.0000       4.229376       115.0872 
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 1094   0.0000       4.234882       115.2370 
 1095   0.0000       4.241951       115.4294 
 1096   0.0000       4.248252       115.6008 
 1097   0.0000       4.255327       115.7933 
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 1106   0.0000       4.297867       116.9509 
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 1118   0.0000       4.359030       118.6152 
 1119   0.0000       4.365418       118.7890 
 1120   0.0000       4.369913       118.9114 
 1121   0.0000       4.370193       118.9190 
 1122   0.0000       4.374495       119.0361 
 1123   0.0000       4.378741       119.1516 
 1124   0.0000       4.385146       119.3259 
 1125   0.0000       4.391258       119.4922 
 1126   0.0000       4.393192       119.5448 
 1127   0.0000       4.397539       119.6631 
 1128   0.0000       4.404031       119.8398 
 1129   0.0000       4.412424       120.0682 
 1130   0.0000       4.426328       120.4465 
 1131   0.0000       4.428561       120.5073 
 1132   0.0000       4.430171       120.5511 
 1133   0.0000       4.439960       120.8174 
 1134   0.0000       4.443619       120.9170 
 1135   0.0000       4.449758       121.0841 
 1136   0.0000       4.454347       121.2089 
 1137   0.0000       4.465252       121.5057 
 1138   0.0000       4.471635       121.6794 
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 1146   0.0000       4.547615       123.7469 
 1147   0.0000       4.555544       123.9627 
 1148   0.0000       4.557882       124.0263 
 1149   0.0000       4.562428       124.1500 
 1150   0.0000       4.568076       124.3037 
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 1156   0.0000       4.598506       125.1317 
 1157   0.0000       4.607578       125.3786 
 1158   0.0000       4.610376       125.4547 
 1159   0.0000       4.614576       125.5690 
 1160   0.0000       4.617893       125.6592 
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 1167   0.0000       4.661194       126.8375 
 1168   0.0000       4.667742       127.0157 
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 1179   0.0000       4.738297       128.9356 
 1180   0.0000       4.749138       129.2306 
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 1185   0.0000       4.781351       130.1072 
 1186   0.0000       4.792584       130.4128 
 1187   0.0000       4.799148       130.5915 
 1188   0.0000       4.800905       130.6393 
 1189   0.0000       4.812343       130.9505 
 1190   0.0000       4.817820       131.0996 
 1191   0.0000       4.827043       131.3505 
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 1193   0.0000       4.841586       131.7462 
 1194   0.0000       4.846526       131.8807 
 1195   0.0000       4.854873       132.1078 
 1196   0.0000       4.859640       132.2375 
 1197   0.0000       4.862274       132.3092 
 1198   0.0000       4.874839       132.6511 
 1199   0.0000       4.883326       132.8821 
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 1203   0.0000       4.937835       134.3653 
 1204   0.0000       4.962442       135.0349 
 1205   0.0000       4.967427       135.1706 
 1206   0.0000       4.972625       135.3120 
 1207   0.0000       5.024328       136.7189 
 1208   0.0000       5.025873       136.7609 
 1209   0.0000       5.046575       137.3243 
 1210   0.0000       5.053752       137.5196 
 1211   0.0000       5.084763       138.3634 
 1212   0.0000       5.088307       138.4599 
 1213   0.0000       5.095989       138.6689 
 1214   0.0000       5.099382       138.7612 
 1215   0.0000       5.105600       138.9304 
 1216   0.0000       5.124543       139.4459 
 1217   0.0000       5.142628       139.9380 
 1218   0.0000       5.156986       140.3287 
 1219   0.0000       5.165775       140.5679 
 1220   0.0000       5.171950       140.7359 
 1221   0.0000       5.186432       141.1300 
 1222   0.0000       5.197083       141.4198 
 1223   0.0000       5.202487       141.5669 
 1224   0.0000       5.214314       141.8887 
 1225   0.0000       5.221167       142.0752 
 1226   0.0000       5.229423       142.2998 
 1227   0.0000       5.237070       142.5079 
 1228   0.0000       5.239857       142.5838 
 1229   0.0000       5.244633       142.7137 
 1230   0.0000       5.256302       143.0312 
 1231   0.0000       5.263549       143.2284 
 1232   0.0000       5.268334       143.3587 
 1233   0.0000       5.269921       143.4018 
 1234   0.0000       5.274827       143.5354 
 1235   0.0000       5.280031       143.6770 
 1236   0.0000       5.281797       143.7250 
 1237   0.0000       5.296235       144.1179 
 1238   0.0000       5.303128       144.3054 
 1239   0.0000       5.308450       144.4503 
 1240   0.0000       5.327500       144.9686 
 1241   0.0000       5.330093       145.0392 
 1242   0.0000       5.334385       145.1560 
 1243   0.0000       5.347815       145.5214 
 1244   0.0000       5.363350       145.9442 
 1245   0.0000       5.378202       146.3483 
 1246   0.0000       5.385493       146.5467 
 1247   0.0000       5.390966       146.6956 
 1248   0.0000       5.399664       146.9323 
 1249   0.0000       5.407107       147.1349 
 1250   0.0000       5.415826       147.3721 
 1251   0.0000       5.420361       147.4955 
 1252   0.0000       5.427773       147.6972 
 1253   0.0000       5.430290       147.7657 
 1254   0.0000       5.432489       147.8255 
 1255   0.0000       5.447556       148.2355 
 1256   0.0000       5.458535       148.5343 
 1257   0.0000       5.473317       148.9365 
 1258   0.0000       5.485071       149.2564 
 1259   0.0000       5.488332       149.3451 
 1260   0.0000      23.264561       633.0609 
 1261   0.0000      23.284598       633.6061 
 1262   0.0000      23.330796       634.8632 
 1263   0.0000      23.334872       634.9741 
 1264   0.0000      23.373118       636.0149 
 1265   0.0000      23.490522       639.2096 
 1266   0.0000      23.563821       641.2042 
 1267   0.0000      23.572176       641.4315 
 1268   0.0000      23.598607       642.1507 
 1269   0.0000      23.611751       642.5084 
 1270   0.0000      23.614290       642.5775 
 1271   0.0000      23.621103       642.7629 
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 1273   0.0000      23.644009       643.3862 
 1274   0.0000      23.647033       643.4685 
 1275   0.0000      23.651062       643.5781 
 1276   0.0000      23.653626       643.6479 
 1277   0.0000      23.660982       643.8481 
 1278   0.0000      23.679557       644.3535 
 1279   0.0000      23.686489       644.5421 
 1280   0.0000      23.695121       644.7770 
 1281   0.0000      23.698536       644.8700 
 1282   0.0000      23.722722       645.5281 
 1283   0.0000      23.754736       646.3992 
 1284   0.0000      23.758472       646.5009 
 1285   0.0000      23.768117       646.7633 
 1286   0.0000      23.786141       647.2538 
 1287   0.0000      23.803683       647.7312 
 1288   0.0000      23.871875       649.5868 
 1289   0.0000      23.924334       651.0142 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.172844
   1 C :   -0.171161
   2 C :   -0.173736
   3 C :   -0.161643
   4 C :   -0.113626
   5 H :    0.080994
   6 H :    0.081792
   7 H :    0.072597
   8 H :    0.095157
   9 H :    0.079453
  10 H :    0.081986
  11 H :    0.069982
  12 H :    0.085290
  13 H :    0.069865
  14 H :    0.078564
  15 C :   -0.164065
  16 C :   -0.172501
  17 C :   -0.159880
  18 C :   -0.123532
  19 C :   -0.188900
  20 H :    0.080513
  21 H :    0.085159
  22 H :    0.079800
  23 H :    0.083086
  24 H :    0.090612
  25 H :    0.066716
  26 H :    0.086727
  27 H :    0.065807
  28 H :    0.075619
  29 H :    0.093995
  30 C :   -0.172649
  31 C :   -0.167498
  32 C :   -0.169547
  33 C :   -0.129812
  34 C :   -0.130758
  35 H :    0.090045
  36 H :    0.077726
  37 H :    0.088816
  38 H :    0.075091
  39 H :    0.087162
  40 H :    0.064696
  41 H :    0.040053
  42 H :    0.093836
  43 H :    0.090877
  44 H :    0.069552
  45 C :   -0.085995
  46 C :   -0.231288
  47 C :   -0.134837
  48 C :   -0.027532
  49 C :   -0.245076
  50 H :    0.091967
  51 H :    0.059514
  52 H :    0.093095
  53 H :    0.060501
  54 H :    0.090787
  55 H :    0.066491
  56 H :    0.068342
  57 H :    0.015958
  58 H :    0.082696
  59 H :    0.087516
  60 C :   -0.204837
  61 C :   -0.153081
  62 C :   -0.172164
  63 C :   -0.150053
  64 C :   -0.137693
  65 H :    0.084352
  66 H :    0.082924
  67 H :    0.074974
  68 H :    0.097460
  69 H :    0.085514
  70 H :    0.080812
  71 H :    0.070355
  72 H :    0.089278
  73 H :    0.079187
  74 H :    0.072992
  75 C :   -0.177123
  76 C :   -0.134443
  77 C :   -0.146790
  78 C :   -0.157636
  79 C :   -0.160781
  80 H :    0.066058
  81 H :    0.078590
  82 H :    0.071878
  83 H :    0.088506
  84 H :    0.072687
  85 H :    0.078274
  86 H :    0.082475
  87 H :    0.083667
  88 H :    0.073317
  89 H :    0.079745
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246986
   1 C :   -0.231586
   2 C :   -0.248215
   3 C :   -0.244353
   4 C :   -0.247093
   5 H :    0.119912
   6 H :    0.114064
   7 H :    0.121147
   8 H :    0.120687
   9 H :    0.122990
  10 H :    0.120032
  11 H :    0.122820
  12 H :    0.121295
  13 H :    0.127777
  14 H :    0.123412
  15 C :   -0.223151
  16 C :   -0.234720
  17 C :   -0.238977
  18 C :   -0.256227
  19 C :   -0.234751
  20 H :    0.118212
  21 H :    0.113804
  22 H :    0.112037
  23 H :    0.113259
  24 H :    0.120639
  25 H :    0.121005
  26 H :    0.125420
  27 H :    0.132236
  28 H :    0.119026
  29 H :    0.111650
  30 C :   -0.251244
  31 C :   -0.239921
  32 C :   -0.227853
  33 C :   -0.250921
  34 C :   -0.252380
  35 H :    0.121104
  36 H :    0.124831
  37 H :    0.118810
  38 H :    0.124522
  39 H :    0.116680
  40 H :    0.120829
  41 H :    0.126985
  42 H :    0.113118
  43 H :    0.131894
  44 H :    0.133422
  45 C :   -0.244217
  46 C :   -0.273559
  47 C :   -0.248001
  48 C :   -0.240446
  49 C :   -0.235494
  50 H :    0.126092
  51 H :    0.121886
  52 H :    0.128555
  53 H :    0.128709
  54 H :    0.126863
  55 H :    0.129904
  56 H :    0.112272
  57 H :    0.123691
  58 H :    0.122887
  59 H :    0.114491
  60 C :   -0.256493
  61 C :   -0.237140
  62 C :   -0.238622
  63 C :   -0.241529
  64 C :   -0.250047
  65 H :    0.127977
  66 H :    0.123574
  67 H :    0.130785
  68 H :    0.113736
  69 H :    0.122839
  70 H :    0.110249
  71 H :    0.128092
  72 H :    0.117843
  73 H :    0.124934
  74 H :    0.124795
  75 C :   -0.221115
  76 C :   -0.240463
  77 C :   -0.260455
  78 C :   -0.240369
  79 C :   -0.253866
  80 H :    0.114396
  81 H :    0.109497
  82 H :    0.127670
  83 H :    0.122129
  84 H :    0.123999
  85 H :    0.120261
  86 H :    0.121265
  87 H :    0.127295
  88 H :    0.128581
  89 H :    0.121303

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772625  s :     2.772625
      pz      :     1.001327  p :     3.021328
      px      :     1.019429
      py      :     1.000572
      dz2     :     0.079961  d :     0.411662
      dxz     :     0.078576
      dyz     :     0.090676
      dx2y2   :     0.092787
      dxy     :     0.069663
      f0      :     0.004319  f :     0.041370
      f+1     :     0.004894
      f-1     :     0.008900
      f+2     :     0.006032
      f-2     :     0.005067
      f+3     :     0.006430
      f-3     :     0.005729
  1 C s       :     2.785717  s :     2.785717
      pz      :     1.007903  p :     3.030747
      px      :     1.018841
      py      :     1.004002
      dz2     :     0.086306  d :     0.376487
      dxz     :     0.064091
      dyz     :     0.094246
      dx2y2   :     0.043236
      dxy     :     0.088608
      f0      :     0.006540  f :     0.038635
      f+1     :     0.004914
      f-1     :     0.008032
      f+2     :     0.005219
      f-2     :     0.006669
      f+3     :     0.002595
      f-3     :     0.004666
  2 C s       :     2.774742  s :     2.774742
      pz      :     1.004186  p :     3.029196
      px      :     1.018872
      py      :     1.006138
      dz2     :     0.082930  d :     0.403053
      dxz     :     0.092131
      dyz     :     0.080875
      dx2y2   :     0.060463
      dxy     :     0.086655
      f0      :     0.007215  f :     0.041224
      f+1     :     0.005124
      f-1     :     0.007436
      f+2     :     0.007156
      f-2     :     0.003181
      f+3     :     0.003636
      f-3     :     0.007476
  3 C s       :     2.777349  s :     2.777349
      pz      :     1.000052  p :     3.018171
      px      :     1.010031
      py      :     1.008089
      dz2     :     0.089989  d :     0.407364
      dxz     :     0.040586
      dyz     :     0.113034
      dx2y2   :     0.103344
      dxy     :     0.060412
      f0      :     0.006037  f :     0.041468
      f+1     :     0.005956
      f-1     :     0.006307
      f+2     :     0.004379
      f-2     :     0.006944
      f+3     :     0.007215
      f-3     :     0.004631
  4 C s       :     2.772831  s :     2.772831
      pz      :     1.008764  p :     3.032812
      px      :     1.012096
      py      :     1.011951
      dz2     :     0.085185  d :     0.398639
      dxz     :     0.075900
      dyz     :     0.098821
      dx2y2   :     0.036875
      dxy     :     0.101857
      f0      :     0.008043  f :     0.042811
      f+1     :     0.003276
      f-1     :     0.008468
      f+2     :     0.008656
      f-2     :     0.005587
      f+3     :     0.002867
      f-3     :     0.005915
  5 H s       :     0.824102  s :     0.824102
      pz      :     0.014279  p :     0.055986
      px      :     0.029219
      py      :     0.012488
  6 H s       :     0.823685  s :     0.823685
      pz      :     0.027986  p :     0.062251
      px      :     0.020472
      py      :     0.013793
  7 H s       :     0.819601  s :     0.819601
      pz      :     0.017633  p :     0.059252
      px      :     0.022684
      py      :     0.018935
  8 H s       :     0.823898  s :     0.823898
      pz      :     0.011135  p :     0.055415
      px      :     0.028595
      py      :     0.015685
  9 H s       :     0.821090  s :     0.821090
      pz      :     0.012479  p :     0.055920
      px      :     0.024451
      py      :     0.018990
 10 H s       :     0.819967  s :     0.819967
      pz      :     0.024102  p :     0.060001
      px      :     0.022441
      py      :     0.013457
 11 H s       :     0.822013  s :     0.822013
      pz      :     0.011339  p :     0.055167
      px      :     0.032165
      py      :     0.011663
 12 H s       :     0.822384  s :     0.822384
      pz      :     0.025515  p :     0.056321
      px      :     0.013984
      py      :     0.016822
 13 H s       :     0.816055  s :     0.816055
      pz      :     0.018121  p :     0.056168
      px      :     0.022962
      py      :     0.015084
 14 H s       :     0.816563  s :     0.816563
      pz      :     0.013728  p :     0.060025
      px      :     0.027225
      py      :     0.019072
 15 C s       :     2.793295  s :     2.793295
      pz      :     1.024931  p :     3.023847
      px      :     1.002189
      py      :     0.996727
      dz2     :     0.039647  d :     0.369526
      dxz     :     0.101334
      dyz     :     0.061022
      dx2y2   :     0.077591
      dxy     :     0.089932
      f0      :     0.002710  f :     0.036484
      f+1     :     0.004826
      f-1     :     0.005621
      f+2     :     0.003506
      f-2     :     0.004701
      f+3     :     0.006322
      f-3     :     0.008799
 16 C s       :     2.771673  s :     2.771673
      pz      :     1.038300  p :     3.043776
      px      :     0.997099
      py      :     1.008378
      dz2     :     0.046939  d :     0.380771
      dxz     :     0.059970
      dyz     :     0.091145
      dx2y2   :     0.088802
      dxy     :     0.093914
      f0      :     0.003870  f :     0.038500
      f+1     :     0.003979
      f-1     :     0.003863
      f+2     :     0.004969
      f-2     :     0.006049
      f+3     :     0.008266
      f-3     :     0.007504
 17 C s       :     2.778264  s :     2.778264
      pz      :     1.017840  p :     3.025420
      px      :     0.992280
      py      :     1.015301
      dz2     :     0.059764  d :     0.394906
      dxz     :     0.078146
      dyz     :     0.068762
      dx2y2   :     0.085877
      dxy     :     0.102357
      f0      :     0.003852  f :     0.040387
      f+1     :     0.003629
      f-1     :     0.005021
      f+2     :     0.004931
      f-2     :     0.006907
      f+3     :     0.009419
      f-3     :     0.006628
 18 C s       :     2.775321  s :     2.775321
      pz      :     1.007303  p :     3.023313
      px      :     1.007486
      py      :     1.008524
      dz2     :     0.050553  d :     0.414149
      dxz     :     0.090985
      dyz     :     0.078792
      dx2y2   :     0.096860
      dxy     :     0.096959
      f0      :     0.003642  f :     0.043445
      f+1     :     0.006574
      f-1     :     0.005774
      f+2     :     0.005264
      f-2     :     0.004004
      f+3     :     0.010123
      f-3     :     0.008064
 19 C s       :     2.781731  s :     2.781731
      pz      :     1.031785  p :     3.035937
      px      :     1.008674
      py      :     0.995478
      dz2     :     0.062646  d :     0.378996
      dxz     :     0.066423
      dyz     :     0.069670
      dx2y2   :     0.092150
      dxy     :     0.088106
      f0      :     0.003896  f :     0.038087
      f+1     :     0.003425
      f-1     :     0.002757
      f+2     :     0.007835
      f-2     :     0.005777
      f+3     :     0.006628
      f-3     :     0.007769
 20 H s       :     0.825476  s :     0.825476
      pz      :     0.024417  p :     0.056312
      px      :     0.018602
      py      :     0.013293
 21 H s       :     0.824792  s :     0.824792
      pz      :     0.027135  p :     0.061404
      px      :     0.020267
      py      :     0.014002
 22 H s       :     0.823386  s :     0.823386
      pz      :     0.031193  p :     0.064577
      px      :     0.015264
      py      :     0.018120
 23 H s       :     0.819849  s :     0.819849
      pz      :     0.025127  p :     0.066891
      px      :     0.015888
      py      :     0.025876
 24 H s       :     0.821975  s :     0.821975
      pz      :     0.030462  p :     0.057387
      px      :     0.015377
      py      :     0.011548
 25 H s       :     0.822164  s :     0.822164
      pz      :     0.021084  p :     0.056831
      px      :     0.018849
      py      :     0.016898
 26 H s       :     0.821106  s :     0.821106
      pz      :     0.019974  p :     0.053473
      px      :     0.013304
      py      :     0.020195
 27 H s       :     0.812785  s :     0.812785
      pz      :     0.027189  p :     0.054978
      px      :     0.016590
      py      :     0.011199
 28 H s       :     0.820097  s :     0.820097
      pz      :     0.020706  p :     0.060877
      px      :     0.014533
      py      :     0.025638
 29 H s       :     0.826253  s :     0.826253
      pz      :     0.033019  p :     0.062097
      px      :     0.013035
      py      :     0.016043
 30 C s       :     2.756194  s :     2.756194
      pz      :     0.989883  p :     3.020922
      px      :     1.013552
      py      :     1.017487
      dz2     :     0.086693  d :     0.428746
      dxz     :     0.097671
      dyz     :     0.085860
      dx2y2   :     0.087976
      dxy     :     0.070546
      f0      :     0.008512  f :     0.045382
      f+1     :     0.007334
      f-1     :     0.004981
      f+2     :     0.007682
      f-2     :     0.004539
      f+3     :     0.004241
      f-3     :     0.008093
 31 C s       :     2.769930  s :     2.769930
      pz      :     0.992470  p :     3.019838
      px      :     1.011497
      py      :     1.015870
      dz2     :     0.086503  d :     0.407352
      dxz     :     0.100294
      dyz     :     0.074703
      dx2y2   :     0.054561
      dxy     :     0.091291
      f0      :     0.008002  f :     0.042801
      f+1     :     0.009034
      f-1     :     0.004844
      f+2     :     0.005090
      f-2     :     0.005185
      f+3     :     0.005452
      f-3     :     0.005194
 32 C s       :     2.771822  s :     2.771822
      pz      :     0.999530  p :     3.025139
      px      :     1.004888
      py      :     1.020721
      dz2     :     0.094436  d :     0.389860
      dxz     :     0.092228
      dyz     :     0.069928
      dx2y2   :     0.044318
      dxy     :     0.088951
      f0      :     0.006189  f :     0.041031
      f+1     :     0.010209
      f-1     :     0.005322
      f+2     :     0.005863
      f-2     :     0.004883
      f+3     :     0.005185
      f-3     :     0.003380
 33 C s       :     2.736116  s :     2.736116
      pz      :     1.005026  p :     3.029200
      px      :     1.003077
      py      :     1.021096
      dz2     :     0.071116  d :     0.437827
      dxz     :     0.096844
      dyz     :     0.112987
      dx2y2   :     0.093724
      dxy     :     0.063156
      f0      :     0.009343  f :     0.047778
      f+1     :     0.010516
      f-1     :     0.002556
      f+2     :     0.008083
      f-2     :     0.005310
      f+3     :     0.003632
      f-3     :     0.008339
 34 C s       :     2.754345  s :     2.754345
      pz      :     1.016773  p :     3.016201
      px      :     1.000610
      py      :     0.998818
      dz2     :     0.122013  d :     0.434264
      dxz     :     0.100573
      dyz     :     0.070451
      dx2y2   :     0.044064
      dxy     :     0.097164
      f0      :     0.008983  f :     0.047570
      f+1     :     0.008156
      f-1     :     0.007530
      f+2     :     0.008485
      f-2     :     0.007710
      f+3     :     0.004588
      f-3     :     0.002119
 35 H s       :     0.817961  s :     0.817961
      pz      :     0.015690  p :     0.060935
      px      :     0.014183
      py      :     0.031063
 36 H s       :     0.817878  s :     0.817878
      pz      :     0.024552  p :     0.057291
      px      :     0.012865
      py      :     0.019874
 37 H s       :     0.822314  s :     0.822314
      pz      :     0.018920  p :     0.058876
      px      :     0.016120
      py      :     0.023836
 38 H s       :     0.819405  s :     0.819405
      pz      :     0.013276  p :     0.056074
      px      :     0.015208
      py      :     0.027590
 39 H s       :     0.823355  s :     0.823355
      pz      :     0.012801  p :     0.059965
      px      :     0.019747
      py      :     0.027417
 40 H s       :     0.816430  s :     0.816430
      pz      :     0.017970  p :     0.062742
      px      :     0.017196
      py      :     0.027576
 41 H s       :     0.810008  s :     0.810008
      pz      :     0.021078  p :     0.063007
      px      :     0.015087
      py      :     0.026842
 42 H s       :     0.816712  s :     0.816712
      pz      :     0.023075  p :     0.070171
      px      :     0.016338
      py      :     0.030758
 43 H s       :     0.816642  s :     0.816642
      pz      :     0.010226  p :     0.051464
      px      :     0.014485
      py      :     0.026753
 44 H s       :     0.809098  s :     0.809098
      pz      :     0.013743  p :     0.057480
      px      :     0.021473
      py      :     0.022264
 45 C s       :     2.762454  s :     2.762454
      pz      :     1.025609  p :     3.023655
      px      :     0.988953
      py      :     1.009093
      dz2     :     0.086520  d :     0.413433
      dxz     :     0.101331
      dyz     :     0.086350
      dx2y2   :     0.067347
      dxy     :     0.071885
      f0      :     0.008133  f :     0.044674
      f+1     :     0.009349
      f-1     :     0.006777
      f+2     :     0.004992
      f-2     :     0.006207
      f+3     :     0.004952
      f-3     :     0.004265
 46 C s       :     2.758553  s :     2.758553
      pz      :     1.025093  p :     3.025563
      px      :     0.999983
      py      :     1.000488
      dz2     :     0.107590  d :     0.441022
      dxz     :     0.095761
      dyz     :     0.082103
      dx2y2   :     0.053191
      dxy     :     0.102377
      f0      :     0.008478  f :     0.048420
      f+1     :     0.013093
      f-1     :     0.006013
      f+2     :     0.007659
      f-2     :     0.003548
      f+3     :     0.005475
      f-3     :     0.004153
 47 C s       :     2.760073  s :     2.760073
      pz      :     0.989939  p :     3.010691
      px      :     1.012818
      py      :     1.007934
      dz2     :     0.116140  d :     0.432306
      dxz     :     0.086948
      dyz     :     0.037690
      dx2y2   :     0.119483
      dxy     :     0.072045
      f0      :     0.003839  f :     0.044930
      f+1     :     0.008589
      f-1     :     0.006306
      f+2     :     0.006176
      f-2     :     0.006701
      f+3     :     0.005306
      f-3     :     0.008014
 48 C s       :     2.751080  s :     2.751080
      pz      :     1.010098  p :     3.035808
      px      :     1.010482
      py      :     1.015229
      dz2     :     0.105932  d :     0.409430
      dxz     :     0.085671
      dyz     :     0.074540
      dx2y2   :     0.069674
      dxy     :     0.073614
      f0      :     0.006940  f :     0.044127
      f+1     :     0.009580
      f-1     :     0.006442
      f+2     :     0.007828
      f-2     :     0.005037
      f+3     :     0.003376
      f-3     :     0.004923
 49 C s       :     2.774994  s :     2.774994
      pz      :     1.001028  p :     3.020349
      px      :     0.999436
      py      :     1.019885
      dz2     :     0.067685  d :     0.399964
      dxz     :     0.096424
      dyz     :     0.100863
      dx2y2   :     0.071365
      dxy     :     0.063627
      f0      :     0.009723  f :     0.040187
      f+1     :     0.006850
      f-1     :     0.003251
      f+2     :     0.005952
      f-2     :     0.005694
      f+3     :     0.003539
      f-3     :     0.005179
 50 H s       :     0.818234  s :     0.818234
      pz      :     0.012048  p :     0.055674
      px      :     0.013748
      py      :     0.029879
 51 H s       :     0.815033  s :     0.815033
      pz      :     0.019807  p :     0.063081
      px      :     0.018211
      py      :     0.025063
 52 H s       :     0.818503  s :     0.818503
      pz      :     0.011335  p :     0.052942
      px      :     0.022231
      py      :     0.019377
 53 H s       :     0.815585  s :     0.815585
      pz      :     0.015971  p :     0.055706
      px      :     0.012808
      py      :     0.026926
 54 H s       :     0.815403  s :     0.815403
      pz      :     0.012299  p :     0.057733
      px      :     0.012127
      py      :     0.033308
 55 H s       :     0.817314  s :     0.817314
      pz      :     0.027903  p :     0.052782
      px      :     0.010942
      py      :     0.013937
 56 H s       :     0.819398  s :     0.819398
      pz      :     0.016278  p :     0.068330
      px      :     0.028747
      py      :     0.023305
 57 H s       :     0.814270  s :     0.814270
      pz      :     0.015153  p :     0.062038
      px      :     0.013510
      py      :     0.033376
 58 H s       :     0.822622  s :     0.822622
      pz      :     0.016147  p :     0.054491
      px      :     0.012962
      py      :     0.025382
 59 H s       :     0.825170  s :     0.825170
      pz      :     0.019706  p :     0.060339
      px      :     0.014726
      py      :     0.025906
 60 C s       :     2.776596  s :     2.776596
      pz      :     1.005832  p :     3.022790
      px      :     1.015729
      py      :     1.001230
      dz2     :     0.085106  d :     0.415456
      dxz     :     0.091684
      dyz     :     0.098080
      dx2y2   :     0.070110
      dxy     :     0.070476
      f0      :     0.007757  f :     0.041650
      f+1     :     0.004816
      f-1     :     0.009310
      f+2     :     0.006534
      f-2     :     0.004003
      f+3     :     0.004815
      f-3     :     0.004416
 61 C s       :     2.777767  s :     2.777767
      pz      :     0.992415  p :     3.021461
      px      :     1.020625
      py      :     1.008420
      dz2     :     0.068906  d :     0.397068
      dxz     :     0.086248
      dyz     :     0.097448
      dx2y2   :     0.080507
      dxy     :     0.063959
      f0      :     0.007695  f :     0.040844
      f+1     :     0.004182
      f-1     :     0.006647
      f+2     :     0.004005
      f-2     :     0.007896
      f+3     :     0.004775
      f-3     :     0.005644
 62 C s       :     2.768373  s :     2.768373
      pz      :     1.006807  p :     3.033415
      px      :     1.032508
      py      :     0.994100
      dz2     :     0.100747  d :     0.396654
      dxz     :     0.068696
      dyz     :     0.085947
      dx2y2   :     0.072382
      dxy     :     0.068882
      f0      :     0.007231  f :     0.040180
      f+1     :     0.005503
      f-1     :     0.007026
      f+2     :     0.007610
      f-2     :     0.005348
      f+3     :     0.004802
      f-3     :     0.002660
 63 C s       :     2.783443  s :     2.783443
      pz      :     1.000346  p :     3.013111
      px      :     1.004664
      py      :     1.008100
      dz2     :     0.098674  d :     0.404465
      dxz     :     0.055129
      dyz     :     0.083572
      dx2y2   :     0.083500
      dxy     :     0.083589
      f0      :     0.004126  f :     0.040511
      f+1     :     0.005379
      f-1     :     0.008353
      f+2     :     0.006777
      f-2     :     0.004131
      f+3     :     0.005322
      f-3     :     0.006422
 64 C s       :     2.773996  s :     2.773996
      pz      :     1.009697  p :     3.029622
      px      :     1.009169
      py      :     1.010757
      dz2     :     0.096558  d :     0.404489
      dxz     :     0.072373
      dyz     :     0.097014
      dx2y2   :     0.045913
      dxy     :     0.092630
      f0      :     0.006308  f :     0.041939
      f+1     :     0.006300
      f-1     :     0.010323
      f+2     :     0.004806
      f-2     :     0.005568
      f+3     :     0.003636
      f-3     :     0.004998
 65 H s       :     0.819841  s :     0.819841
      pz      :     0.012125  p :     0.052182
      px      :     0.016475
      py      :     0.023582
 66 H s       :     0.819628  s :     0.819628
      pz      :     0.017759  p :     0.056798
      px      :     0.027117
      py      :     0.011922
 67 H s       :     0.820205  s :     0.820205
      pz      :     0.018621  p :     0.049010
      px      :     0.016997
      py      :     0.013392
 68 H s       :     0.823484  s :     0.823484
      pz      :     0.017410  p :     0.062780
      px      :     0.032389
      py      :     0.012982
 69 H s       :     0.820602  s :     0.820602
      pz      :     0.011343  p :     0.056559
      px      :     0.017457
      py      :     0.027759
 70 H s       :     0.822095  s :     0.822095
      pz      :     0.016687  p :     0.067656
      px      :     0.033686
      py      :     0.017282
 71 H s       :     0.822782  s :     0.822782
      pz      :     0.009635  p :     0.049126
      px      :     0.026883
      py      :     0.012608
 72 H s       :     0.823401  s :     0.823401
      pz      :     0.030100  p :     0.058756
      px      :     0.016616
      py      :     0.012040
 73 H s       :     0.820783  s :     0.820783
      pz      :     0.011398  p :     0.054283
      px      :     0.027907
      py      :     0.014978
 74 H s       :     0.815349  s :     0.815349
      pz      :     0.016667  p :     0.059856
      px      :     0.025354
      py      :     0.017835
 75 C s       :     2.771313  s :     2.771313
      pz      :     1.004542  p :     3.039148
      px      :     0.995084
      py      :     1.039522
      dz2     :     0.074878  d :     0.372290
      dxz     :     0.099335
      dyz     :     0.064740
      dx2y2   :     0.077923
      dxy     :     0.055414
      f0      :     0.008696  f :     0.038364
      f+1     :     0.006194
      f-1     :     0.004930
      f+2     :     0.004025
      f-2     :     0.005696
      f+3     :     0.003432
      f-3     :     0.005393
 76 C s       :     2.767609  s :     2.767609
      pz      :     1.021966  p :     3.009624
      px      :     0.976976
      py      :     1.010682
      dz2     :     0.094150  d :     0.419501
      dxz     :     0.090965
      dyz     :     0.095566
      dx2y2   :     0.058006
      dxy     :     0.080814
      f0      :     0.008563  f :     0.043730
      f+1     :     0.009705
      f-1     :     0.005500
      f+2     :     0.007161
      f-2     :     0.003333
      f+3     :     0.006341
      f-3     :     0.003127
 77 C s       :     2.750703  s :     2.750703
      pz      :     1.026360  p :     3.029982
      px      :     0.992478
      py      :     1.011144
      dz2     :     0.117323  d :     0.433242
      dxz     :     0.092556
      dyz     :     0.074475
      dx2y2   :     0.108079
      dxy     :     0.040810
      f0      :     0.007389  f :     0.046528
      f+1     :     0.009771
      f-1     :     0.009620
      f+2     :     0.005000
      f-2     :     0.006840
      f+3     :     0.002217
      f-3     :     0.005691
 78 C s       :     2.771109  s :     2.771109
      pz      :     0.993025  p :     3.015092
      px      :     1.008722
      py      :     1.013345
      dz2     :     0.071326  d :     0.411875
      dxz     :     0.095662
      dyz     :     0.092420
      dx2y2   :     0.073884
      dxy     :     0.078582
      f0      :     0.005469  f :     0.042293
      f+1     :     0.010994
      f-1     :     0.003613
      f+2     :     0.005454
      f-2     :     0.005866
      f+3     :     0.006865
      f-3     :     0.004032
 79 C s       :     2.774590  s :     2.774590
      pz      :     1.009879  p :     3.022206
      px      :     1.005093
      py      :     1.007233
      dz2     :     0.109970  d :     0.414729
      dxz     :     0.102009
      dyz     :     0.068321
      dx2y2   :     0.037330
      dxy     :     0.097099
      f0      :     0.006089  f :     0.042341
      f+1     :     0.009541
      f-1     :     0.006618
      f+2     :     0.007420
      f-2     :     0.005684
      f+3     :     0.003812
      f-3     :     0.003178
 80 H s       :     0.823511  s :     0.823511
      pz      :     0.021076  p :     0.062093
      px      :     0.023152
      py      :     0.017866
 81 H s       :     0.821390  s :     0.821390
      pz      :     0.017508  p :     0.069112
      px      :     0.015920
      py      :     0.035684
 82 H s       :     0.815446  s :     0.815446
      pz      :     0.012491  p :     0.056884
      px      :     0.019031
      py      :     0.025362
 83 H s       :     0.819928  s :     0.819928
      pz      :     0.022777  p :     0.057942
      px      :     0.012922
      py      :     0.022243
 84 H s       :     0.813919  s :     0.813919
      pz      :     0.014968  p :     0.062081
      px      :     0.030449
      py      :     0.016664
 85 H s       :     0.819587  s :     0.819587
      pz      :     0.012984  p :     0.060152
      px      :     0.013429
      py      :     0.033740
 86 H s       :     0.818625  s :     0.818625
      pz      :     0.016203  p :     0.060110
      px      :     0.015650
      py      :     0.028257
 87 H s       :     0.820955  s :     0.820955
      pz      :     0.022149  p :     0.051750
      px      :     0.011012
      py      :     0.018589
 88 H s       :     0.817892  s :     0.817892
      pz      :     0.013177  p :     0.053527
      px      :     0.013500
      py      :     0.026850
 89 H s       :     0.822324  s :     0.822324
      pz      :     0.011487  p :     0.056373
      px      :     0.022741
      py      :     0.022146


                      *****************************
                      * 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      6.1728     6.0000    -0.1728     3.8791     3.8791    -0.0000
  1 C      6.1712     6.0000    -0.1712     3.8804     3.8804    -0.0000
  2 C      6.1737     6.0000    -0.1737     3.8951     3.8951    -0.0000
  3 C      6.1616     6.0000    -0.1616     3.8960     3.8960    -0.0000
  4 C      6.1136     6.0000    -0.1136     3.9075     3.9075    -0.0000
  5 H      0.9190     1.0000     0.0810     0.9724     0.9724    -0.0000
  6 H      0.9182     1.0000     0.0818     0.9682     0.9682    -0.0000
  7 H      0.9274     1.0000     0.0726     0.9810     0.9810     0.0000
  8 H      0.9048     1.0000     0.0952     0.9729     0.9729    -0.0000
  9 H      0.9205     1.0000     0.0795     0.9774     0.9774    -0.0000
 10 H      0.9180     1.0000     0.0820     0.9766     0.9766    -0.0000
 11 H      0.9300     1.0000     0.0700     0.9753     0.9753    -0.0000
 12 H      0.9147     1.0000     0.0853     0.9763     0.9763    -0.0000
 13 H      0.9301     1.0000     0.0699     0.9835     0.9835    -0.0000
 14 H      0.9214     1.0000     0.0786     0.9764     0.9764    -0.0000
 15 C      6.1641     6.0000    -0.1641     3.8782     3.8782    -0.0000
 16 C      6.1725     6.0000    -0.1725     3.8796     3.8796    -0.0000
 17 C      6.1599     6.0000    -0.1599     3.9207     3.9207    -0.0000
 18 C      6.1235     6.0000    -0.1235     3.8708     3.8708    -0.0000
 19 C      6.1889     6.0000    -0.1889     3.8955     3.8955    -0.0000
 20 H      0.9195     1.0000     0.0805     0.9782     0.9782    -0.0000
 21 H      0.9148     1.0000     0.0852     0.9741     0.9741    -0.0000
 22 H      0.9202     1.0000     0.0798     0.9798     0.9798     0.0000
 23 H      0.9169     1.0000     0.0831     0.9791     0.9791    -0.0000
 24 H      0.9094     1.0000     0.0906     0.9761     0.9761     0.0000
 25 H      0.9333     1.0000     0.0667     0.9784     0.9784     0.0000
 26 H      0.9133     1.0000     0.0867     0.9734     0.9734    -0.0000
 27 H      0.9342     1.0000     0.0658     0.9834     0.9834    -0.0000
 28 H      0.9244     1.0000     0.0756     0.9764     0.9764     0.0000
 29 H      0.9060     1.0000     0.0940     0.9734     0.9734    -0.0000
 30 C      6.1726     6.0000    -0.1726     3.9053     3.9053    -0.0000
 31 C      6.1675     6.0000    -0.1675     3.8965     3.8965    -0.0000
 32 C      6.1695     6.0000    -0.1695     3.8613     3.8613    -0.0000
 33 C      6.1298     6.0000    -0.1298     3.9257     3.9257    -0.0000
 34 C      6.1308     6.0000    -0.1308     3.8901     3.8901    -0.0000
 35 H      0.9100     1.0000     0.0900     0.9696     0.9696     0.0000
 36 H      0.9223     1.0000     0.0777     0.9823     0.9823    -0.0000
 37 H      0.9112     1.0000     0.0888     0.9744     0.9744    -0.0000
 38 H      0.9249     1.0000     0.0751     0.9775     0.9775     0.0000
 39 H      0.9128     1.0000     0.0872     0.9678     0.9678    -0.0000
 40 H      0.9353     1.0000     0.0647     0.9776     0.9776    -0.0000
 41 H      0.9599     1.0000     0.0401     0.9964     0.9964     0.0000
 42 H      0.9062     1.0000     0.0938     0.9748     0.9748    -0.0000
 43 H      0.9091     1.0000     0.0909     0.9760     0.9760    -0.0000
 44 H      0.9304     1.0000     0.0696     0.9842     0.9842     0.0000
 45 C      6.0860     6.0000    -0.0860     3.8554     3.8554    -0.0000
 46 C      6.2313     6.0000    -0.2313     3.9318     3.9318    -0.0000
 47 C      6.1348     6.0000    -0.1348     3.9253     3.9253    -0.0000
 48 C      6.0275     6.0000    -0.0275     3.8711     3.8711     0.0000
 49 C      6.2451     6.0000    -0.2451     3.9452     3.9452    -0.0000
 50 H      0.9080     1.0000     0.0920     0.9701     0.9701    -0.0000
 51 H      0.9405     1.0000     0.0595     0.9916     0.9916    -0.0000
 52 H      0.9069     1.0000     0.0931     0.9681     0.9681    -0.0000
 53 H      0.9395     1.0000     0.0605     0.9768     0.9768    -0.0000
 54 H      0.9092     1.0000     0.0908     0.9751     0.9751    -0.0000
 55 H      0.9335     1.0000     0.0665     0.9741     0.9741    -0.0000
 56 H      0.9317     1.0000     0.0683     0.9924     0.9924     0.0000
 57 H      0.9840     1.0000     0.0160     1.0120     1.0120     0.0000
 58 H      0.9173     1.0000     0.0827     0.9710     0.9710    -0.0000
 59 H      0.9125     1.0000     0.0875     0.9817     0.9817    -0.0000
 60 C      6.2048     6.0000    -0.2048     3.8923     3.8923     0.0000
 61 C      6.1531     6.0000    -0.1531     3.8901     3.8901     0.0000
 62 C      6.1722     6.0000    -0.1722     3.9110     3.9110     0.0000
 63 C      6.1501     6.0000    -0.1501     3.8857     3.8857     0.0000
 64 C      6.1377     6.0000    -0.1377     3.8781     3.8781     0.0000
 65 H      0.9156     1.0000     0.0844     0.9755     0.9755     0.0000
 66 H      0.9171     1.0000     0.0829     0.9725     0.9725     0.0000
 67 H      0.9250     1.0000     0.0750     0.9728     0.9728    -0.0000
 68 H      0.9025     1.0000     0.0975     0.9740     0.9740     0.0000
 69 H      0.9145     1.0000     0.0855     0.9734     0.9734     0.0000
 70 H      0.9192     1.0000     0.0808     0.9796     0.9796     0.0000
 71 H      0.9296     1.0000     0.0704     0.9736     0.9736     0.0000
 72 H      0.9107     1.0000     0.0893     0.9752     0.9752     0.0000
 73 H      0.9208     1.0000     0.0792     0.9824     0.9824     0.0000
 74 H      0.9270     1.0000     0.0730     0.9800     0.9800     0.0000
 75 C      6.1771     6.0000    -0.1771     3.8996     3.8996     0.0000
 76 C      6.1344     6.0000    -0.1344     3.8779     3.8779     0.0000
 77 C      6.1468     6.0000    -0.1468     3.9047     3.9047    -0.0000
 78 C      6.1576     6.0000    -0.1576     3.9252     3.9252     0.0000
 79 C      6.1608     6.0000    -0.1608     3.8616     3.8616     0.0000
 80 H      0.9339     1.0000     0.0661     0.9892     0.9892     0.0000
 81 H      0.9214     1.0000     0.0786     0.9808     0.9808     0.0000
 82 H      0.9281     1.0000     0.0719     0.9769     0.9769     0.0000
 83 H      0.9115     1.0000     0.0885     0.9745     0.9745     0.0000
 84 H      0.9273     1.0000     0.0727     0.9803     0.9803    -0.0000
 85 H      0.9217     1.0000     0.0783     0.9759     0.9759    -0.0000
 86 H      0.9175     1.0000     0.0825     0.9748     0.9748    -0.0000
 87 H      0.9163     1.0000     0.0837     0.9774     0.9774     0.0000
 88 H      0.9267     1.0000     0.0733     0.9751     0.9751     0.0000
 89 H      0.9203     1.0000     0.0797     0.9770     0.9770     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9578 B(  0-C ,  4-C ) :   0.9626 B(  0-C ,  5-H ) :   0.9928 
B(  0-C ,  6-H ) :   0.9993 B(  1-C ,  2-C ) :   0.9717 B(  1-C ,  7-H ) :   0.9929 
B(  1-C ,  8-H ) :   0.9815 B(  2-C ,  3-C ) :   0.9687 B(  2-C ,  9-H ) :   0.9953 
B(  2-C , 10-H ) :   0.9881 B(  3-C ,  4-C ) :   0.9824 B(  3-C , 11-H ) :   0.9923 
B(  3-C , 12-H ) :   0.9950 B(  4-C , 13-H ) :   0.9870 B(  4-C , 14-H ) :   0.9887 
B( 15-C , 16-C ) :   0.9576 B( 15-C , 19-C ) :   0.9713 B( 15-C , 20-H ) :   0.9931 
B( 15-C , 21-H ) :   0.9916 B( 16-C , 17-C ) :   0.9663 B( 16-C , 22-H ) :   0.9955 
B( 16-C , 23-H ) :   0.9960 B( 17-C , 18-C ) :   0.9763 B( 17-C , 24-H ) :   0.9870 
B( 17-C , 25-H ) :   0.9974 B( 18-C , 19-C ) :   0.9606 B( 18-C , 26-H ) :   0.9884 
B( 18-C , 27-H ) :   0.9968 B( 19-C , 28-H ) :   0.9958 B( 19-C , 29-H ) :   0.9863 
B( 30-C , 31-C ) :   0.9781 B( 30-C , 34-C ) :   0.9677 B( 30-C , 35-H ) :   0.9968 
B( 30-C , 36-H ) :   0.9999 B( 31-C , 32-C ) :   0.9606 B( 31-C , 37-H ) :   0.9914 
B( 31-C , 38-H ) :   0.9941 B( 32-C , 33-C ) :   0.9660 B( 32-C , 39-H ) :   0.9722 
B( 32-C , 40-H ) :   0.9972 B( 33-C , 34-C ) :   0.9790 B( 33-C , 41-H ) :   0.9984 
B( 33-C , 42-H ) :   0.9984 B( 34-C , 43-H ) :   0.9855 B( 34-C , 44-H ) :   0.9946 
B( 45-C , 46-C ) :   0.9673 B( 45-C , 49-C ) :   0.9727 B( 45-C , 50-H ) :   0.9865 
B( 45-C , 51-H ) :   0.9980 B( 46-C , 47-C ) :   0.9832 B( 46-C , 52-H ) :   0.9899 
B( 46-C , 53-H ) :   1.0012 B( 47-C , 48-C ) :   0.9687 B( 47-C , 54-H ) :   0.9885 
B( 47-C , 55-H ) :   0.9948 B( 48-C , 49-C ) :   0.9829 B( 48-C , 56-H ) :   0.9900 
B( 48-C , 57-H ) :   0.9920 B( 49-C , 58-H ) :   0.9901 B( 49-C , 59-H ) :   0.9978 
B( 60-C , 61-C ) :   0.9636 B( 60-C , 64-C ) :   0.9732 B( 60-C , 65-H ) :   0.9921 
B( 60-C , 66-H ) :   0.9918 B( 61-C , 62-C ) :   0.9717 B( 61-C , 67-H ) :   0.9996 
B( 61-C , 68-H ) :   0.9920 B( 62-C , 63-C ) :   0.9740 B( 62-C , 69-H ) :   0.9908 
B( 62-C , 70-H ) :   0.9956 B( 63-C , 64-C ) :   0.9666 B( 63-C , 71-H ) :   0.9935 
B( 63-C , 72-H ) :   0.9913 B( 64-C , 73-H ) :   0.9857 B( 64-C , 74-H ) :   0.9923 
B( 75-C , 76-C ) :   0.9615 B( 75-C , 79-C ) :   0.9621 B( 75-C , 80-H ) :   0.9932 
B( 75-C , 81-H ) :   0.9984 B( 76-C , 77-C ) :   0.9675 B( 76-C , 82-H ) :   1.0046 
B( 76-C , 83-H ) :   0.9875 B( 77-C , 78-C ) :   0.9836 B( 77-C , 84-H ) :   1.0008 
B( 77-C , 85-H ) :   0.9874 B( 78-C , 79-C ) :   0.9709 B( 78-C , 86-H ) :   1.0003 
B( 78-C , 87-H ) :   0.9871 B( 79-C , 88-H ) :   0.9932 B( 79-C , 89-H ) :   0.9897 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.050 sec
Sum of individual times     ....     241.036 sec  ( 98.4%)

Fock matrix formation       ....     226.805 sec  ( 92.6%)
  Split-RI-J                ....      21.150 sec  (  9.3% of F)
  Chain of spheres X        ....     204.602 sec  ( 90.2% of F)
Diagonalization             ....       2.086 sec  (  0.9%)
Density matrix formation    ....       0.368 sec  (  0.2%)
Population analysis         ....       0.710 sec  (  0.3%)
Initial guess               ....       2.011 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.778 sec  (  0.7%)
SOSCF solution              ....       1.978 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 295.5 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.132 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.972 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 (    1.795 sec)
  Aux angular momentum 1               ... done (    2.819 sec)
  Aux angular momentum 2               ... done (    2.970 sec)
  Aux angular momentum 3               ... done (    1.939 sec)
  Aux angular momentum 4               ... done (    0.827 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.222 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.799 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.459 sec

  Phase 2 completed in     7.896 sec
RI-Integral transformation completed in    19.127 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 =  1259.969 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071704929 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                  ...    24093
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4104.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6446e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4685e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   7.7265e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.5291e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   4.4098e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   9.2770e-05 (   9.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402660
Total number of batches                      ...     6335
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4474
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 :   -0.182059
   1 C :   -0.177966
   2 C :   -0.181638
   3 C :   -0.169048
   4 C :   -0.121850
   5 H :    0.085188
   6 H :    0.085901
   7 H :    0.076000
   8 H :    0.099186
   9 H :    0.083351
  10 H :    0.085938
  11 H :    0.073699
  12 H :    0.089316
  13 H :    0.073591
  14 H :    0.082694
  15 C :   -0.171581
  16 C :   -0.179537
  17 C :   -0.167927
  18 C :   -0.131154
  19 C :   -0.196457
  20 H :    0.084208
  21 H :    0.088927
  22 H :    0.083635
  23 H :    0.086701
  24 H :    0.094490
  25 H :    0.070367
  26 H :    0.090759
  27 H :    0.069566
  28 H :    0.079454
  29 H :    0.097652
  30 C :   -0.180140
  31 C :   -0.175676
  32 C :   -0.176710
  33 C :   -0.137879
  34 C :   -0.138557
  35 H :    0.094052
  36 H :    0.081473
  37 H :    0.092611
  38 H :    0.078984
  39 H :    0.090810
  40 H :    0.069160
  41 H :    0.043782
  42 H :    0.098380
  43 H :    0.094494
  44 H :    0.073640
  45 C :   -0.094694
  46 C :   -0.238813
  47 C :   -0.144155
  48 C :   -0.034621
  49 C :   -0.253823
  50 H :    0.096203
  51 H :    0.063784
  52 H :    0.097366
  53 H :    0.064551
  54 H :    0.094856
  55 H :    0.070983
  56 H :    0.072649
  57 H :    0.019073
  58 H :    0.086906
  59 H :    0.091529
  60 C :   -0.212589
  61 C :   -0.160867
  62 C :   -0.179604
  63 C :   -0.158095
  64 C :   -0.144814
  65 H :    0.088294
  66 H :    0.086803
  67 H :    0.078769
  68 H :    0.101253
  69 H :    0.089315
  70 H :    0.084460
  71 H :    0.074213
  72 H :    0.093212
  73 H :    0.082793
  74 H :    0.076862
  75 C :   -0.183076
  76 C :   -0.142779
  77 C :   -0.154258
  78 C :   -0.165626
  79 C :   -0.169381
  80 H :    0.069265
  81 H :    0.082469
  82 H :    0.075805
  83 H :    0.092352
  84 H :    0.076608
  85 H :    0.082067
  86 H :    0.086392
  87 H :    0.087489
  88 H :    0.077384
  89 H :    0.083658
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250383
   1 C :   -0.235360
   2 C :   -0.251451
   3 C :   -0.247819
   4 C :   -0.250343
   5 H :    0.121641
   6 H :    0.115689
   7 H :    0.122803
   8 H :    0.122579
   9 H :    0.124692
  10 H :    0.121741
  11 H :    0.124429
  12 H :    0.123077
  13 H :    0.129415
  14 H :    0.125077
  15 C :   -0.227117
  16 C :   -0.237953
  17 C :   -0.242414
  18 C :   -0.259318
  19 C :   -0.238287
  20 H :    0.120024
  21 H :    0.115620
  22 H :    0.113787
  23 H :    0.114924
  24 H :    0.122434
  25 H :    0.122578
  26 H :    0.127196
  27 H :    0.133797
  28 H :    0.120674
  29 H :    0.113477
  30 C :   -0.254261
  31 C :   -0.243394
  32 C :   -0.231705
  33 C :   -0.253206
  34 C :   -0.255573
  35 H :    0.122717
  36 H :    0.126416
  37 H :    0.120550
  38 H :    0.126189
  39 H :    0.118368
  40 H :    0.122510
  41 H :    0.128468
  42 H :    0.114775
  43 H :    0.133464
  44 H :    0.134952
  45 C :   -0.247482
  46 C :   -0.276661
  47 C :   -0.251407
  48 C :   -0.243357
  49 C :   -0.239535
  50 H :    0.127813
  51 H :    0.123498
  52 H :    0.130219
  53 H :    0.130173
  54 H :    0.128558
  55 H :    0.131526
  56 H :    0.113924
  57 H :    0.125201
  58 H :    0.124593
  59 H :    0.116262
  60 C :   -0.259922
  61 C :   -0.240711
  62 C :   -0.241816
  63 C :   -0.245251
  64 C :   -0.253245
  65 H :    0.129708
  66 H :    0.125255
  67 H :    0.132417
  68 H :    0.115569
  69 H :    0.124551
  70 H :    0.111940
  71 H :    0.129751
  72 H :    0.119679
  73 H :    0.126690
  74 H :    0.126452
  75 C :   -0.224684
  76 C :   -0.243852
  77 C :   -0.263135
  78 C :   -0.243935
  79 C :   -0.257377
  80 H :    0.116105
  81 H :    0.111220
  82 H :    0.129226
  83 H :    0.123873
  84 H :    0.125544
  85 H :    0.121874
  86 H :    0.122922
  87 H :    0.129052
  88 H :    0.130262
  89 H :    0.123035

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770849  s :     2.770849
      pz      :     0.992837  p :     2.995219
      px      :     1.011884
      py      :     0.990498
      dz2     :     0.084679  d :     0.437094
      dxz     :     0.083881
      dyz     :     0.096031
      dx2y2   :     0.097825
      dxy     :     0.074678
      f0      :     0.005123  f :     0.047221
      f+1     :     0.005654
      f-1     :     0.009647
      f+2     :     0.007106
      f-2     :     0.005943
      f+3     :     0.007208
      f-3     :     0.006539
  1 C s       :     2.784065  s :     2.784065
      pz      :     0.998220  p :     3.004370
      px      :     1.011300
      py      :     0.994850
      dz2     :     0.091291  d :     0.402570
      dxz     :     0.069412
      dyz     :     0.099095
      dx2y2   :     0.049273
      dxy     :     0.093499
      f0      :     0.007416  f :     0.044355
      f+1     :     0.005774
      f-1     :     0.008814
      f+2     :     0.006028
      f-2     :     0.007439
      f+3     :     0.003316
      f-3     :     0.005568
  2 C s       :     2.773004  s :     2.773004
      pz      :     0.995080  p :     3.002850
      px      :     1.011030
      py      :     0.996740
      dz2     :     0.088416  d :     0.428539
      dxz     :     0.097216
      dyz     :     0.085368
      dx2y2   :     0.066006
      dxy     :     0.091533
      f0      :     0.008055  f :     0.047059
      f+1     :     0.006142
      f-1     :     0.008261
      f+2     :     0.007867
      f-2     :     0.003949
      f+3     :     0.004513
      f-3     :     0.008271
  3 C s       :     2.775596  s :     2.775596
      pz      :     0.991533  p :     2.992263
      px      :     1.002431
      py      :     0.998300
      dz2     :     0.095072  d :     0.432657
      dxz     :     0.046306
      dyz     :     0.117356
      dx2y2   :     0.108222
      dxy     :     0.065702
      f0      :     0.006776  f :     0.047303
      f+1     :     0.006745
      f-1     :     0.007416
      f+2     :     0.005148
      f-2     :     0.007650
      f+3     :     0.008135
      f-3     :     0.005432
  4 C s       :     2.771151  s :     2.771151
      pz      :     0.998961  p :     3.006151
      px      :     1.004234
      py      :     1.002956
      dz2     :     0.089893  d :     0.424370
      dxz     :     0.080986
      dyz     :     0.104135
      dx2y2   :     0.042616
      dxy     :     0.106742
      f0      :     0.008807  f :     0.048671
      f+1     :     0.004100
      f-1     :     0.009380
      f+2     :     0.009394
      f-2     :     0.006669
      f+3     :     0.003617
      f-3     :     0.006703
  5 H s       :     0.816660  s :     0.816660
      pz      :     0.015858  p :     0.061698
      px      :     0.031873
      py      :     0.013968
  6 H s       :     0.816166  s :     0.816166
      pz      :     0.030559  p :     0.068145
      px      :     0.022337
      py      :     0.015250
  7 H s       :     0.812186  s :     0.812186
      pz      :     0.019415  p :     0.065011
      px      :     0.024699
      py      :     0.020897
  8 H s       :     0.816518  s :     0.816518
      pz      :     0.012481  p :     0.060902
      px      :     0.031014
      py      :     0.017407
  9 H s       :     0.813696  s :     0.813696
      pz      :     0.013984  p :     0.061612
      px      :     0.026661
      py      :     0.020967
 10 H s       :     0.812596  s :     0.812596
      pz      :     0.026358  p :     0.065663
      px      :     0.024476
      py      :     0.014829
 11 H s       :     0.814612  s :     0.814612
      pz      :     0.012737  p :     0.060959
      px      :     0.035148
      py      :     0.013074
 12 H s       :     0.815009  s :     0.815009
      pz      :     0.027897  p :     0.061914
      px      :     0.015442
      py      :     0.018575
 13 H s       :     0.808842  s :     0.808842
      pz      :     0.019880  p :     0.061744
      px      :     0.025014
      py      :     0.016849
 14 H s       :     0.809235  s :     0.809235
      pz      :     0.015161  p :     0.065688
      px      :     0.029522
      py      :     0.021005
 15 C s       :     2.791567  s :     2.791567
      pz      :     1.017495  p :     2.998161
      px      :     0.993539
      py      :     0.987127
      dz2     :     0.045466  d :     0.395284
      dxz     :     0.106178
      dyz     :     0.066126
      dx2y2   :     0.082045
      dxy     :     0.095469
      f0      :     0.003431  f :     0.042105
      f+1     :     0.005726
      f-1     :     0.006299
      f+2     :     0.004230
      f-2     :     0.005662
      f+3     :     0.007229
      f-3     :     0.009527
 16 C s       :     2.769933  s :     2.769933
      pz      :     1.030683  p :     3.017132
      px      :     0.987006
      py      :     0.999444
      dz2     :     0.052819  d :     0.406646
      dxz     :     0.065011
      dyz     :     0.096200
      dx2y2   :     0.093341
      dxy     :     0.099276
      f0      :     0.004613  f :     0.044242
      f+1     :     0.004766
      f-1     :     0.004748
      f+2     :     0.005672
      f-2     :     0.006874
      f+3     :     0.009118
      f-3     :     0.008451
 17 C s       :     2.776542  s :     2.776542
      pz      :     1.010450  p :     2.999403
      px      :     0.983437
      py      :     1.005515
      dz2     :     0.065368  d :     0.420305
      dxz     :     0.083185
      dyz     :     0.073919
      dx2y2   :     0.091144
      dxy     :     0.106688
      f0      :     0.004663  f :     0.046165
      f+1     :     0.004530
      f-1     :     0.005766
      f+2     :     0.005749
      f-2     :     0.007632
      f+3     :     0.010163
      f-3     :     0.007661
 18 C s       :     2.773576  s :     2.773576
      pz      :     0.999689  p :     2.997171
      px      :     0.998166
      py      :     0.999316
      dz2     :     0.056285  d :     0.439266
      dxz     :     0.095755
      dyz     :     0.083883
      dx2y2   :     0.102265
      dxy     :     0.101079
      f0      :     0.004429  f :     0.049305
      f+1     :     0.007402
      f-1     :     0.006511
      f+2     :     0.006284
      f-2     :     0.004770
      f+3     :     0.010945
      f-3     :     0.008963
 19 C s       :     2.779986  s :     2.779986
      pz      :     1.024234  p :     3.009671
      px      :     0.998580
      py      :     0.986856
      dz2     :     0.068114  d :     0.404827
      dxz     :     0.071389
      dyz     :     0.075243
      dx2y2   :     0.097120
      dxy     :     0.092962
      f0      :     0.004746  f :     0.043803
      f+1     :     0.004207
      f-1     :     0.003587
      f+2     :     0.008585
      f-2     :     0.006512
      f+3     :     0.007592
      f-3     :     0.008574
 20 H s       :     0.818075  s :     0.818075
      pz      :     0.026589  p :     0.061901
      px      :     0.020534
      py      :     0.014778
 21 H s       :     0.817396  s :     0.817396
      pz      :     0.029378  p :     0.066984
      px      :     0.022188
      py      :     0.015418
 22 H s       :     0.816016  s :     0.816016
      pz      :     0.033690  p :     0.070197
      px      :     0.016734
      py      :     0.019772
 23 H s       :     0.812572  s :     0.812572
      pz      :     0.027073  p :     0.072504
      px      :     0.017331
      py      :     0.028100
 24 H s       :     0.814656  s :     0.814656
      pz      :     0.033001  p :     0.062910
      px      :     0.017001
      py      :     0.012908
 25 H s       :     0.814825  s :     0.814825
      pz      :     0.023046  p :     0.062597
      px      :     0.020833
      py      :     0.018719
 26 H s       :     0.813798  s :     0.813798
      pz      :     0.021898  p :     0.059005
      px      :     0.014874
      py      :     0.022234
 27 H s       :     0.805484  s :     0.805484
      pz      :     0.029681  p :     0.060719
      px      :     0.018427
      py      :     0.012612
 28 H s       :     0.812715  s :     0.812715
      pz      :     0.022514  p :     0.066610
      px      :     0.016004
      py      :     0.028093
 29 H s       :     0.818927  s :     0.818927
      pz      :     0.035601  p :     0.067595
      px      :     0.014441
      py      :     0.017554
 30 C s       :     2.754397  s :     2.754397
      pz      :     0.981220  p :     2.994731
      px      :     1.003459
      py      :     1.010051
      dz2     :     0.091816  d :     0.453783
      dxz     :     0.102304
      dyz     :     0.091050
      dx2y2   :     0.093348
      dxy     :     0.075265
      f0      :     0.009272  f :     0.051351
      f+1     :     0.008332
      f-1     :     0.005864
      f+2     :     0.008597
      f-2     :     0.005305
      f+3     :     0.005161
      f-3     :     0.008820
 31 C s       :     2.768184  s :     2.768184
      pz      :     0.983064  p :     2.993773
      px      :     1.002002
      py      :     1.008707
      dz2     :     0.092212  d :     0.432803
      dxz     :     0.104380
      dyz     :     0.079725
      dx2y2   :     0.060616
      dxy     :     0.095869
      f0      :     0.009070  f :     0.048635
      f+1     :     0.009860
      f-1     :     0.005631
      f+2     :     0.005821
      f-2     :     0.005891
      f+3     :     0.006439
      f-3     :     0.005923
 32 C s       :     2.770148  s :     2.770148
      pz      :     0.989835  p :     2.998404
      px      :     0.995479
      py      :     1.013090
      dz2     :     0.099877  d :     0.416307
      dxz     :     0.096877
      dyz     :     0.075034
      dx2y2   :     0.050674
      dxy     :     0.093845
      f0      :     0.007315  f :     0.046846
      f+1     :     0.010961
      f-1     :     0.006094
      f+2     :     0.006642
      f-2     :     0.005583
      f+3     :     0.006127
      f-3     :     0.004124
 33 C s       :     2.734326  s :     2.734326
      pz      :     0.995942  p :     3.002038
      px      :     0.992861
      py      :     1.013235
      dz2     :     0.076036  d :     0.463025
      dxz     :     0.102231
      dyz     :     0.117815
      dx2y2   :     0.098954
      dxy     :     0.067989
      f0      :     0.010061  f :     0.053816
      f+1     :     0.011423
      f-1     :     0.003360
      f+2     :     0.009327
      f-2     :     0.006122
      f+3     :     0.004482
      f-3     :     0.009041
 34 C s       :     2.752607  s :     2.752607
      pz      :     1.006507  p :     2.989913
      px      :     0.991965
      py      :     0.991441
      dz2     :     0.126057  d :     0.459475
      dxz     :     0.106062
      dyz     :     0.075423
      dx2y2   :     0.049751
      dxy     :     0.102183
      f0      :     0.009800  f :     0.053577
      f+1     :     0.009350
      f-1     :     0.008286
      f+2     :     0.009278
      f-2     :     0.008586
      f+3     :     0.005401
      f-3     :     0.002876
 35 H s       :     0.810667  s :     0.810667
      pz      :     0.017277  p :     0.066616
      px      :     0.015656
      py      :     0.033682
 36 H s       :     0.810595  s :     0.810595
      pz      :     0.026972  p :     0.062990
      px      :     0.014304
      py      :     0.021713
 37 H s       :     0.814981  s :     0.814981
      pz      :     0.020782  p :     0.064470
      px      :     0.017802
      py      :     0.025885
 38 H s       :     0.812039  s :     0.812039
      pz      :     0.014802  p :     0.061773
      px      :     0.016919
      py      :     0.030052
 39 H s       :     0.815762  s :     0.815762
      pz      :     0.014303  p :     0.065870
      px      :     0.021744
      py      :     0.029823
 40 H s       :     0.808870  s :     0.808870
      pz      :     0.019770  p :     0.068620
      px      :     0.018887
      py      :     0.029964
 41 H s       :     0.802603  s :     0.802603
      pz      :     0.023218  p :     0.068929
      px      :     0.016541
      py      :     0.029170
 42 H s       :     0.809416  s :     0.809416
      pz      :     0.024961  p :     0.075809
      px      :     0.017771
      py      :     0.033077
 43 H s       :     0.809458  s :     0.809458
      pz      :     0.011672  p :     0.057078
      px      :     0.016198
      py      :     0.029208
 44 H s       :     0.801832  s :     0.801832
      pz      :     0.015209  p :     0.063216
      px      :     0.023710
      py      :     0.024298
 45 C s       :     2.760744  s :     2.760744
      pz      :     1.015798  p :     2.997148
      px      :     0.979686
      py      :     1.001664
      dz2     :     0.092097  d :     0.439021
      dxz     :     0.105384
      dyz     :     0.091238
      dx2y2   :     0.073269
      dxy     :     0.077034
      f0      :     0.009154  f :     0.050570
      f+1     :     0.010135
      f-1     :     0.007642
      f+2     :     0.005766
      f-2     :     0.006900
      f+3     :     0.005939
      f-3     :     0.005034
 46 C s       :     2.756814  s :     2.756814
      pz      :     1.015092  p :     2.998947
      px      :     0.990904
      py      :     0.992951
      dz2     :     0.112708  d :     0.466444
      dxz     :     0.100409
      dyz     :     0.087004
      dx2y2   :     0.059232
      dxy     :     0.107091
      f0      :     0.009507  f :     0.054456
      f+1     :     0.013865
      f-1     :     0.006884
      f+2     :     0.008418
      f-2     :     0.004363
      f+3     :     0.006343
      f-3     :     0.005076
 47 C s       :     2.758347  s :     2.758347
      pz      :     0.981803  p :     2.984588
      px      :     1.002560
      py      :     1.000226
      dz2     :     0.120386  d :     0.457553
      dxz     :     0.092165
      dyz     :     0.043776
      dx2y2   :     0.124065
      dxy     :     0.077160
      f0      :     0.004726  f :     0.050919
      f+1     :     0.009368
      f-1     :     0.007104
      f+2     :     0.007069
      f-2     :     0.007511
      f+3     :     0.006171
      f-3     :     0.008968
 48 C s       :     2.749380  s :     2.749380
      pz      :     0.999989  p :     3.008474
      px      :     1.001449
      py      :     1.007035
      dz2     :     0.110538  d :     0.435405
      dxz     :     0.091185
      dyz     :     0.079426
      dx2y2   :     0.075020
      dxy     :     0.079235
      f0      :     0.007813  f :     0.050098
      f+1     :     0.010579
      f-1     :     0.007190
      f+2     :     0.008596
      f-2     :     0.005925
      f+3     :     0.004146
      f-3     :     0.005848
 49 C s       :     2.773298  s :     2.773298
      pz      :     0.992076  p :     2.994369
      px      :     0.989603
      py      :     1.012690
      dz2     :     0.073266  d :     0.425865
      dxz     :     0.101233
      dyz     :     0.105556
      dx2y2   :     0.077079
      dxy     :     0.068731
      f0      :     0.010502  f :     0.046003
      f+1     :     0.007854
      f-1     :     0.003997
      f+2     :     0.006864
      f-2     :     0.006447
      f+3     :     0.004471
      f-3     :     0.005870
 50 H s       :     0.810842  s :     0.810842
      pz      :     0.013513  p :     0.061345
      px      :     0.015346
      py      :     0.032486
 51 H s       :     0.807605  s :     0.807605
      pz      :     0.021644  p :     0.068897
      px      :     0.020036
      py      :     0.027218
 52 H s       :     0.811134  s :     0.811134
      pz      :     0.012733  p :     0.058647
      px      :     0.024552
      py      :     0.021363
 53 H s       :     0.808153  s :     0.808153
      pz      :     0.017776  p :     0.061674
      px      :     0.014485
      py      :     0.029414
 54 H s       :     0.808042  s :     0.808042
      pz      :     0.013683  p :     0.063400
      px      :     0.013528
      py      :     0.036189
 55 H s       :     0.809850  s :     0.809850
      pz      :     0.030693  p :     0.058625
      px      :     0.012401
      py      :     0.015530
 56 H s       :     0.812051  s :     0.812051
      pz      :     0.017665  p :     0.074025
      px      :     0.031217
      py      :     0.025144
 57 H s       :     0.806857  s :     0.806857
      pz      :     0.016739  p :     0.067942
      px      :     0.015068
      py      :     0.036135
 58 H s       :     0.815162  s :     0.815162
      pz      :     0.017946  p :     0.060245
      px      :     0.014543
      py      :     0.027756
 59 H s       :     0.817674  s :     0.817674
      pz      :     0.021637  p :     0.066064
      px      :     0.016310
      py      :     0.028117
 60 C s       :     2.774826  s :     2.774826
      pz      :     0.996396  p :     2.996894
      px      :     1.008014
      py      :     0.992484
      dz2     :     0.090739  d :     0.440664
      dxz     :     0.096335
      dyz     :     0.102222
      dx2y2   :     0.075395
      dxy     :     0.075973
      f0      :     0.008842  f :     0.047538
      f+1     :     0.005662
      f-1     :     0.010090
      f+2     :     0.007255
      f-2     :     0.004751
      f+3     :     0.005792
      f-3     :     0.005146
 61 C s       :     2.776018  s :     2.776018
      pz      :     0.983822  p :     2.995623
      px      :     1.013123
      py      :     0.998678
      dz2     :     0.074266  d :     0.422432
      dxz     :     0.091212
      dyz     :     0.102270
      dx2y2   :     0.085437
      dxy     :     0.069248
      f0      :     0.008448  f :     0.046638
      f+1     :     0.004922
      f-1     :     0.007647
      f+2     :     0.004927
      f-2     :     0.008660
      f+3     :     0.005680
      f-3     :     0.006353
 62 C s       :     2.766613  s :     2.766613
      pz      :     0.996815  p :     3.007181
      px      :     1.024633
      py      :     0.985733
      dz2     :     0.105135  d :     0.422022
      dxz     :     0.073651
      dyz     :     0.091360
      dx2y2   :     0.077584
      dxy     :     0.074292
      f0      :     0.007996  f :     0.046000
      f+1     :     0.006249
      f-1     :     0.008118
      f+2     :     0.008363
      f-2     :     0.006233
      f+3     :     0.005620
      f-3     :     0.003421
 63 C s       :     2.781673  s :     2.781673
      pz      :     0.992074  p :     2.987653
      px      :     0.997347
      py      :     0.998232
      dz2     :     0.103272  d :     0.429612
      dxz     :     0.060722
      dyz     :     0.088745
      dx2y2   :     0.088603
      dxy     :     0.088270
      f0      :     0.004958  f :     0.046313
      f+1     :     0.006235
      f-1     :     0.009135
      f+2     :     0.007634
      f-2     :     0.004985
      f+3     :     0.006075
      f-3     :     0.007291
 64 C s       :     2.772271  s :     2.772271
      pz      :     0.999868  p :     3.003269
      px      :     1.001904
      py      :     1.001497
      dz2     :     0.101788  d :     0.429892
      dxz     :     0.077305
      dyz     :     0.101470
      dx2y2   :     0.051993
      dxy     :     0.097336
      f0      :     0.007439  f :     0.047813
      f+1     :     0.007080
      f-1     :     0.011086
      f+2     :     0.005594
      f-2     :     0.006289
      f+3     :     0.004366
      f-3     :     0.005958
 65 H s       :     0.812455  s :     0.812455
      pz      :     0.013668  p :     0.057836
      px      :     0.018220
      py      :     0.025949
 66 H s       :     0.812224  s :     0.812224
      pz      :     0.019607  p :     0.062522
      px      :     0.029591
      py      :     0.013324
 67 H s       :     0.812892  s :     0.812892
      pz      :     0.020806  p :     0.054692
      px      :     0.018808
      py      :     0.015078
 68 H s       :     0.816183  s :     0.816183
      pz      :     0.019030  p :     0.068247
      px      :     0.034895
      py      :     0.014323
 69 H s       :     0.813329  s :     0.813329
      pz      :     0.012719  p :     0.062120
      px      :     0.019065
      py      :     0.030337
 70 H s       :     0.814777  s :     0.814777
      pz      :     0.018165  p :     0.073283
      px      :     0.036344
      py      :     0.018774
 71 H s       :     0.815410  s :     0.815410
      pz      :     0.011048  p :     0.054839
      px      :     0.029565
      py      :     0.014226
 72 H s       :     0.816031  s :     0.816031
      pz      :     0.032699  p :     0.064290
      px      :     0.018197
      py      :     0.013394
 73 H s       :     0.813494  s :     0.813494
      pz      :     0.012835  p :     0.059816
      px      :     0.030295
      py      :     0.016686
 74 H s       :     0.808003  s :     0.808003
      pz      :     0.018369  p :     0.065545
      px      :     0.027568
      py      :     0.019608
 75 C s       :     2.769600  s :     2.769600
      pz      :     0.995317  p :     3.012514
      px      :     0.985551
      py      :     1.031646
      dz2     :     0.080583  d :     0.398470
      dxz     :     0.103950
      dyz     :     0.069772
      dx2y2   :     0.083338
      dxy     :     0.060827
      f0      :     0.009561  f :     0.044100
      f+1     :     0.007188
      f-1     :     0.005660
      f+2     :     0.004804
      f-2     :     0.006402
      f+3     :     0.004180
      f-3     :     0.006305
 76 C s       :     2.765805  s :     2.765805
      pz      :     1.012684  p :     2.984198
      px      :     0.968348
      py      :     1.003167
      dz2     :     0.099461  d :     0.444270
      dxz     :     0.095122
      dyz     :     0.100336
      dx2y2   :     0.063468
      dxy     :     0.085882
      f0      :     0.009483  f :     0.049578
      f+1     :     0.010505
      f-1     :     0.006548
      f+2     :     0.007862
      f-2     :     0.004082
      f+3     :     0.007131
      f-3     :     0.003967
 77 C s       :     2.748882  s :     2.748882
      pz      :     1.016029  p :     3.003639
      px      :     0.984089
      py      :     1.003521
      dz2     :     0.121864  d :     0.458067
      dxz     :     0.097341
      dyz     :     0.079402
      dx2y2   :     0.112783
      dxy     :     0.046677
      f0      :     0.008383  f :     0.052547
      f+1     :     0.010650
      f-1     :     0.010503
      f+2     :     0.005803
      f-2     :     0.007613
      f+3     :     0.002989
      f-3     :     0.006606
 78 C s       :     2.769353  s :     2.769353
      pz      :     0.984656  p :     2.989508
      px      :     0.998974
      py      :     1.005878
      dz2     :     0.076105  d :     0.436908
      dxz     :     0.101138
      dyz     :     0.097416
      dx2y2   :     0.078881
      dxy     :     0.083368
      f0      :     0.006226  f :     0.048166
      f+1     :     0.011757
      f-1     :     0.004383
      f+2     :     0.006530
      f-2     :     0.006879
      f+3     :     0.007593
      f-3     :     0.004798
 79 C s       :     2.772815  s :     2.772815
      pz      :     0.999782  p :     2.996306
      px      :     0.996416
      py      :     1.000108
      dz2     :     0.114558  d :     0.440032
      dxz     :     0.107057
      dyz     :     0.073195
      dx2y2   :     0.043336
      dxy     :     0.101885
      f0      :     0.007090  f :     0.048224
      f+1     :     0.010553
      f-1     :     0.007320
      f+2     :     0.008205
      f-2     :     0.006479
      f+3     :     0.004625
      f-3     :     0.003953
 80 H s       :     0.816155  s :     0.816155
      pz      :     0.023073  p :     0.067740
      px      :     0.025223
      py      :     0.019444
 81 H s       :     0.813993  s :     0.813993
      pz      :     0.019031  p :     0.074788
      px      :     0.017296
      py      :     0.038461
 82 H s       :     0.808142  s :     0.808142
      pz      :     0.013947  p :     0.062631
      px      :     0.020986
      py      :     0.027699
 83 H s       :     0.812646  s :     0.812646
      pz      :     0.024928  p :     0.063480
      px      :     0.014312
      py      :     0.024240
 84 H s       :     0.806701  s :     0.806701
      pz      :     0.016405  p :     0.067755
      px      :     0.033187
      py      :     0.018163
 85 H s       :     0.812376  s :     0.812376
      pz      :     0.014356  p :     0.065750
      px      :     0.014793
      py      :     0.036601
 86 H s       :     0.811312  s :     0.811312
      pz      :     0.017861  p :     0.065767
      px      :     0.017220
      py      :     0.030686
 87 H s       :     0.813683  s :     0.813683
      pz      :     0.024432  p :     0.057265
      px      :     0.012435
      py      :     0.020398
 88 H s       :     0.810480  s :     0.810480
      pz      :     0.014742  p :     0.059258
      px      :     0.015154
      py      :     0.029363
 89 H s       :     0.814915  s :     0.814915
      pz      :     0.012916  p :     0.062050
      px      :     0.024957
      py      :     0.024178


                      *****************************
                      * 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      6.1821     6.0000    -0.1821     3.9927     3.6663     0.3264
  1 C      6.1780     6.0000    -0.1780     3.9900     3.6646     0.3253
  2 C      6.1816     6.0000    -0.1816     4.0056     3.6826     0.3230
  3 C      6.1690     6.0000    -0.1690     4.0039     3.6829     0.3211
  4 C      6.1218     6.0000    -0.1218     4.0135     3.6944     0.3191
  5 H      0.9148     1.0000     0.0852     0.9819     0.9290     0.0529
  6 H      0.9141     1.0000     0.0859     0.9775     0.9258     0.0517
  7 H      0.9240     1.0000     0.0760     0.9913     0.9373     0.0541
  8 H      0.9008     1.0000     0.0992     0.9818     0.9298     0.0520
  9 H      0.9166     1.0000     0.0834     0.9870     0.9334     0.0536
 10 H      0.9141     1.0000     0.0859     0.9862     0.9346     0.0515
 11 H      0.9263     1.0000     0.0737     0.9856     0.9306     0.0550
 12 H      0.9107     1.0000     0.0893     0.9855     0.9335     0.0520
 13 H      0.9264     1.0000     0.0736     0.9933     0.9388     0.0545
 14 H      0.9173     1.0000     0.0827     0.9858     0.9348     0.0509
 15 C      6.1716     6.0000    -0.1716     3.9880     3.6628     0.3252
 16 C      6.1795     6.0000    -0.1795     3.9893     3.6700     0.3192
 17 C      6.1679     6.0000    -0.1679     4.0288     3.7076     0.3212
 18 C      6.1312     6.0000    -0.1312     3.9772     3.6587     0.3186
 19 C      6.1965     6.0000    -0.1965     4.0066     3.6825     0.3241
 20 H      0.9158     1.0000     0.0842     0.9878     0.9347     0.0531
 21 H      0.9111     1.0000     0.0889     0.9836     0.9324     0.0512
 22 H      0.9164     1.0000     0.0836     0.9893     0.9390     0.0502
 23 H      0.9133     1.0000     0.0867     0.9887     0.9382     0.0505
 24 H      0.9055     1.0000     0.0945     0.9851     0.9340     0.0512
 25 H      0.9296     1.0000     0.0704     0.9887     0.9341     0.0546
 26 H      0.9092     1.0000     0.0908     0.9825     0.9300     0.0525
 27 H      0.9304     1.0000     0.0696     0.9934     0.9382     0.0552
 28 H      0.9205     1.0000     0.0795     0.9862     0.9338     0.0524
 29 H      0.9023     1.0000     0.0977     0.9826     0.9321     0.0505
 30 C      6.1801     6.0000    -0.1801     4.0130     3.6980     0.3150
 31 C      6.1757     6.0000    -0.1757     4.0059     3.6848     0.3211
 32 C      6.1767     6.0000    -0.1767     3.9725     3.6460     0.3265
 33 C      6.1379     6.0000    -0.1379     4.0321     3.7202     0.3119
 34 C      6.1386     6.0000    -0.1386     3.9978     3.6818     0.3160
 35 H      0.9059     1.0000     0.0941     0.9787     0.9282     0.0504
 36 H      0.9185     1.0000     0.0815     0.9918     0.9390     0.0528
 37 H      0.9074     1.0000     0.0926     0.9835     0.9322     0.0513
 38 H      0.9210     1.0000     0.0790     0.9871     0.9336     0.0535
 39 H      0.9092     1.0000     0.0908     0.9787     0.9247     0.0540
 40 H      0.9308     1.0000     0.0692     0.9875     0.9352     0.0523
 41 H      0.9562     1.0000     0.0438     1.0078     0.9532     0.0546
 42 H      0.9016     1.0000     0.0984     0.9829     0.9372     0.0457
 43 H      0.9055     1.0000     0.0945     0.9856     0.9305     0.0552
 44 H      0.9264     1.0000     0.0736     0.9936     0.9406     0.0530
 45 C      6.0947     6.0000    -0.0947     3.9629     3.6446     0.3183
 46 C      6.2388     6.0000    -0.2388     4.0434     3.7173     0.3261
 47 C      6.1442     6.0000    -0.1442     4.0359     3.7139     0.3220
 48 C      6.0346     6.0000    -0.0346     3.9708     3.6599     0.3109
 49 C      6.2538     6.0000    -0.2538     4.0616     3.7291     0.3325
 50 H      0.9038     1.0000     0.0962     0.9789     0.9270     0.0519
 51 H      0.9362     1.0000     0.0638     1.0014     0.9497     0.0517
 52 H      0.9026     1.0000     0.0974     0.9770     0.9234     0.0536
 53 H      0.9354     1.0000     0.0646     0.9867     0.9313     0.0554
 54 H      0.9051     1.0000     0.0949     0.9841     0.9325     0.0516
 55 H      0.9290     1.0000     0.0710     0.9837     0.9287     0.0550
 56 H      0.9274     1.0000     0.0726     1.0021     0.9531     0.0491
 57 H      0.9809     1.0000     0.0191     1.0246     0.9679     0.0567
 58 H      0.9131     1.0000     0.0869     0.9803     0.9264     0.0539
 59 H      0.9085     1.0000     0.0915     0.9907     0.9390     0.0517
 60 C      6.2126     6.0000    -0.2126     4.0049     3.6794     0.3254
 61 C      6.1609     6.0000    -0.1609     3.9984     3.6785     0.3199
 62 C      6.1796     6.0000    -0.1796     4.0186     3.7020     0.3166
 63 C      6.1581     6.0000    -0.1581     3.9948     3.6723     0.3225
 64 C      6.1448     6.0000    -0.1448     3.9850     3.6671     0.3180
 65 H      0.9117     1.0000     0.0883     0.9848     0.9301     0.0548
 66 H      0.9132     1.0000     0.0868     0.9820     0.9290     0.0530
 67 H      0.9212     1.0000     0.0788     0.9824     0.9262     0.0562
 68 H      0.8987     1.0000     0.1013     0.9828     0.9334     0.0494
 69 H      0.9107     1.0000     0.0893     0.9826     0.9303     0.0522
 70 H      0.9155     1.0000     0.0845     0.9893     0.9398     0.0495
 71 H      0.9258     1.0000     0.0742     0.9836     0.9272     0.0564
 72 H      0.9068     1.0000     0.0932     0.9843     0.9332     0.0511
 73 H      0.9172     1.0000     0.0828     0.9923     0.9383     0.0540
 74 H      0.9231     1.0000     0.0769     0.9898     0.9378     0.0520
 75 C      6.1831     6.0000    -0.1831     4.0066     3.6878     0.3187
 76 C      6.1428     6.0000    -0.1428     3.9857     3.6688     0.3169
 77 C      6.1543     6.0000    -0.1543     4.0100     3.7010     0.3090
 78 C      6.1656     6.0000    -0.1656     4.0327     3.7155     0.3172
 79 C      6.1694     6.0000    -0.1694     3.9743     3.6495     0.3249
 80 H      0.9307     1.0000     0.0693     1.0002     0.9467     0.0535
 81 H      0.9175     1.0000     0.0825     0.9901     0.9410     0.0491
 82 H      0.9242     1.0000     0.0758     0.9867     0.9340     0.0527
 83 H      0.9076     1.0000     0.0924     0.9837     0.9323     0.0514
 84 H      0.9234     1.0000     0.0766     0.9899     0.9389     0.0509
 85 H      0.9179     1.0000     0.0821     0.9855     0.9349     0.0506
 86 H      0.9136     1.0000     0.0864     0.9841     0.9332     0.0509
 87 H      0.9125     1.0000     0.0875     0.9867     0.9329     0.0537
 88 H      0.9226     1.0000     0.0774     0.9846     0.9298     0.0548
 89 H      0.9163     1.0000     0.0837     0.9864     0.9336     0.0529

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8933 B(  0-C ,  4-C ) :   0.9008 B(  0-C ,  5-H ) :   0.9508 
B(  0-C ,  6-H ) :   0.9577 B(  1-C ,  2-C ) :   0.9085 B(  1-C ,  7-H ) :   0.9503 
B(  1-C ,  8-H ) :   0.9400 B(  2-C ,  3-C ) :   0.9061 B(  2-C ,  9-H ) :   0.9525 
B(  2-C , 10-H ) :   0.9475 B(  3-C ,  4-C ) :   0.9194 B(  3-C , 11-H ) :   0.9488 
B(  3-C , 12-H ) :   0.9536 B(  4-C , 13-H ) :   0.9437 B(  4-C , 14-H ) :   0.9484 
B( 15-C , 16-C ) :   0.8941 B( 15-C , 19-C ) :   0.9053 B( 15-C , 20-H ) :   0.9509 
B( 15-C , 21-H ) :   0.9512 B( 16-C , 17-C ) :   0.9028 B( 16-C , 22-H ) :   0.9561 
B( 16-C , 23-H ) :   0.9563 B( 17-C , 18-C ) :   0.9148 B( 17-C , 24-H ) :   0.9464 
B( 17-C , 25-H ) :   0.9542 B( 18-C , 19-C ) :   0.8986 B( 18-C , 26-H ) :   0.9465 
B( 18-C , 27-H ) :   0.9527 B( 19-C , 28-H ) :   0.9543 B( 19-C , 29-H ) :   0.9465 
B( 30-C , 31-C ) :   0.9167 B( 30-C , 34-C ) :   0.9075 B( 30-C , 35-H ) :   0.9566 
B( 30-C , 36-H ) :   0.9577 B( 31-C , 32-C ) :   0.8968 B( 31-C , 37-H ) :   0.9505 
B( 31-C , 38-H ) :   0.9516 B( 32-C , 33-C ) :   0.9015 B( 32-C , 39-H ) :   0.9303 
B( 32-C , 40-H ) :   0.9556 B( 33-C , 34-C ) :   0.9209 B( 33-C , 41-H ) :   0.9564 
B( 33-C , 42-H ) :   0.9617 B( 34-C , 43-H ) :   0.9416 B( 34-C , 44-H ) :   0.9524 
B( 45-C , 46-C ) :   0.9055 B( 45-C , 49-C ) :   0.9084 B( 45-C , 50-H ) :   0.9445 
B( 45-C , 51-H ) :   0.9571 B( 46-C , 47-C ) :   0.9227 B( 46-C , 52-H ) :   0.9464 
B( 46-C , 53-H ) :   0.9567 B( 47-C , 48-C ) :   0.9067 B( 47-C , 54-H ) :   0.9473 
B( 47-C , 55-H ) :   0.9507 B( 48-C , 49-C ) :   0.9189 B( 48-C , 56-H ) :   0.9518 
B( 48-C , 57-H ) :   0.9489 B( 49-C , 58-H ) :   0.9468 B( 49-C , 59-H ) :   0.9565 
B( 60-C , 61-C ) :   0.9023 B( 60-C , 64-C ) :   0.9114 B( 60-C , 65-H ) :   0.9480 
B( 60-C , 66-H ) :   0.9494 B( 61-C , 62-C ) :   0.9093 B( 61-C , 67-H ) :   0.9541 
B( 61-C , 68-H ) :   0.9528 B( 62-C , 63-C ) :   0.9115 B( 62-C , 69-H ) :   0.9490 
B( 62-C , 70-H ) :   0.9570 B( 63-C , 64-C ) :   0.9043 B( 63-C , 71-H ) :   0.9485 
B( 63-C , 72-H ) :   0.9507 B( 64-C , 73-H ) :   0.9433 B( 64-C , 74-H ) :   0.9514 
B( 75-C , 76-C ) :   0.8964 B( 75-C , 79-C ) :   0.8994 B( 75-C , 80-H ) :   0.9519 
B( 75-C , 81-H ) :   0.9596 B( 76-C , 77-C ) :   0.9092 B( 76-C , 82-H ) :   0.9625 
B( 76-C , 83-H ) :   0.9467 B( 77-C , 78-C ) :   0.9216 B( 77-C , 84-H ) :   0.9606 
B( 77-C , 85-H ) :   0.9479 B( 78-C , 79-C ) :   0.9104 B( 78-C , 86-H ) :   0.9599 
B( 78-C , 87-H ) :   0.9442 B( 79-C , 88-H ) :   0.9491 B( 79-C , 89-H ) :   0.9475 



                *******************************************
                * 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 :   -0.232634
   1 C :   -0.223833
   2 C :   -0.227409
   3 C :   -0.216820
   4 C :   -0.175747
   5 H :    0.107379
   6 H :    0.113546
   7 H :    0.105020
   8 H :    0.118796
   9 H :    0.110411
  10 H :    0.109441
  11 H :    0.100542
  12 H :    0.112487
  13 H :    0.099931
  14 H :    0.104926
  15 C :   -0.217236
  16 C :   -0.233877
  17 C :   -0.217826
  18 C :   -0.187210
  19 C :   -0.244776
  20 H :    0.109569
  21 H :    0.112575
  22 H :    0.110574
  23 H :    0.113227
  24 H :    0.116587
  25 H :    0.097961
  26 H :    0.112109
  27 H :    0.102020
  28 H :    0.106414
  29 H :    0.120302
  30 C :   -0.230089
  31 C :   -0.221609
  32 C :   -0.219098
  33 C :   -0.206898
  34 C :   -0.186656
  35 H :    0.116843
  36 H :    0.109563
  37 H :    0.116955
  38 H :    0.106275
  39 H :    0.108649
  40 H :    0.092202
  41 H :    0.080824
  42 H :    0.122349
  43 H :    0.114505
  44 H :    0.101443
  45 C :   -0.153408
  46 C :   -0.273723
  47 C :   -0.192184
  48 C :   -0.131767
  49 C :   -0.284209
  50 H :    0.118723
  51 H :    0.088996
  52 H :    0.117692
  53 H :    0.093682
  54 H :    0.117646
  55 H :    0.099346
  56 H :    0.104278
  57 H :    0.055783
  58 H :    0.110500
  59 H :    0.117300
  60 C :   -0.256184
  61 C :   -0.209533
  62 C :   -0.233194
  63 C :   -0.203668
  64 C :   -0.199988
  65 H :    0.114625
  66 H :    0.110797
  67 H :    0.104272
  68 H :    0.122788
  69 H :    0.113984
  70 H :    0.110439
  71 H :    0.097950
  72 H :    0.116516
  73 H :    0.108530
  74 H :    0.102876
  75 C :   -0.231624
  76 C :   -0.193477
  77 C :   -0.208579
  78 C :   -0.212058
  79 C :   -0.223243
  80 H :    0.096906
  81 H :    0.109617
  82 H :    0.100888
  83 H :    0.114645
  84 H :    0.104232
  85 H :    0.106613
  86 H :    0.109545
  87 H :    0.112008
  88 H :    0.105445
  89 H :    0.108507
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.270505
   1 C :   -0.255031
   2 C :   -0.271387
   3 C :   -0.268087
   4 C :   -0.270122
   5 H :    0.132555
   6 H :    0.124708
   7 H :    0.131993
   8 H :    0.132644
   9 H :    0.134906
  10 H :    0.131291
  11 H :    0.134974
  12 H :    0.133337
  13 H :    0.138583
  14 H :    0.134390
  15 C :   -0.246147
  16 C :   -0.257161
  17 C :   -0.262507
  18 C :   -0.279536
  19 C :   -0.257562
  20 H :    0.130616
  21 H :    0.124938
  22 H :    0.123226
  23 H :    0.123481
  24 H :    0.132244
  25 H :    0.132305
  26 H :    0.137574
  27 H :    0.144180
  28 H :    0.130795
  29 H :    0.122330
  30 C :   -0.273997
  31 C :   -0.262745
  32 C :   -0.250395
  33 C :   -0.272286
  34 C :   -0.275750
  35 H :    0.132153
  36 H :    0.137131
  37 H :    0.130417
  38 H :    0.137479
  39 H :    0.127309
  40 H :    0.131699
  41 H :    0.138696
  42 H :    0.122668
  43 H :    0.143444
  44 H :    0.145981
  45 C :   -0.266944
  46 C :   -0.296631
  47 C :   -0.271544
  48 C :   -0.262196
  49 C :   -0.259067
  50 H :    0.137796
  51 H :    0.132092
  52 H :    0.140901
  53 H :    0.140067
  54 H :    0.138358
  55 H :    0.143128
  56 H :    0.122320
  57 H :    0.133938
  58 H :    0.135513
  59 H :    0.126253
  60 C :   -0.280814
  61 C :   -0.260958
  62 C :   -0.261634
  63 C :   -0.265430
  64 C :   -0.273349
  65 H :    0.141179
  66 H :    0.134655
  67 H :    0.144734
  68 H :    0.124141
  69 H :    0.134686
  70 H :    0.120619
  71 H :    0.141671
  72 H :    0.129259
  73 H :    0.136542
  74 H :    0.135857
  75 C :   -0.243802
  76 C :   -0.263474
  77 C :   -0.282484
  78 C :   -0.263957
  79 C :   -0.277362
  80 H :    0.124953
  81 H :    0.119474
  82 H :    0.139243
  83 H :    0.133962
  84 H :    0.135248
  85 H :    0.131313
  86 H :    0.132031
  87 H :    0.140654
  88 H :    0.141832
  89 H :    0.132394

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776827  s :     2.776827
      pz      :     1.001352  p :     3.019209
      px      :     1.026248
      py      :     0.991609
      dz2     :     0.084009  d :     0.427601
      dxz     :     0.080383
      dyz     :     0.094049
      dx2y2   :     0.094276
      dxy     :     0.074884
      f0      :     0.005067  f :     0.046868
      f+1     :     0.005465
      f-1     :     0.009755
      f+2     :     0.006949
      f-2     :     0.005956
      f+3     :     0.007156
      f-3     :     0.006520
  1 C s       :     2.790493  s :     2.790493
      pz      :     1.002761  p :     3.028168
      px      :     1.024922
      py      :     1.000485
      dz2     :     0.088772  d :     0.392249
      dxz     :     0.068452
      dyz     :     0.097317
      dx2y2   :     0.047189
      dxy     :     0.090519
      f0      :     0.007359  f :     0.044121
      f+1     :     0.005675
      f-1     :     0.008936
      f+2     :     0.006058
      f-2     :     0.007353
      f+3     :     0.003340
      f-3     :     0.005401
  2 C s       :     2.778922  s :     2.778922
      pz      :     1.000426  p :     3.027291
      px      :     1.024078
      py      :     1.002787
      dz2     :     0.085840  d :     0.418409
      dxz     :     0.093877
      dyz     :     0.085859
      dx2y2   :     0.064347
      dxy     :     0.088487
      f0      :     0.008167  f :     0.046765
      f+1     :     0.005977
      f-1     :     0.008177
      f+2     :     0.007837
      f-2     :     0.003938
      f+3     :     0.004492
      f-3     :     0.008176
  3 C s       :     2.781537  s :     2.781537
      pz      :     0.999556  p :     3.016593
      px      :     1.016501
      py      :     1.000536
      dz2     :     0.092804  d :     0.422939
      dxz     :     0.045720
      dyz     :     0.114593
      dx2y2   :     0.104170
      dxy     :     0.065651
      f0      :     0.006869  f :     0.047018
      f+1     :     0.006647
      f-1     :     0.007206
      f+2     :     0.005228
      f-2     :     0.007598
      f+3     :     0.007963
      f-3     :     0.005506
  4 C s       :     2.777339  s :     2.777339
      pz      :     1.003165  p :     3.030015
      px      :     1.015944
      py      :     1.010906
      dz2     :     0.089704  d :     0.414298
      dxz     :     0.078985
      dyz     :     0.100632
      dx2y2   :     0.042467
      dxy     :     0.102510
      f0      :     0.008794  f :     0.048470
      f+1     :     0.004106
      f-1     :     0.009394
      f+2     :     0.009427
      f-2     :     0.006536
      f+3     :     0.003626
      f-3     :     0.006587
  5 H s       :     0.804333  s :     0.804333
      pz      :     0.016453  p :     0.063112
      px      :     0.032083
      py      :     0.014576
  6 H s       :     0.805696  s :     0.805696
      pz      :     0.030806  p :     0.069596
      px      :     0.022879
      py      :     0.015911
  7 H s       :     0.801817  s :     0.801817
      pz      :     0.019858  p :     0.066190
      px      :     0.024957
      py      :     0.021375
  8 H s       :     0.805315  s :     0.805315
      pz      :     0.013067  p :     0.062041
      px      :     0.031064
      py      :     0.017909
  9 H s       :     0.802208  s :     0.802208
      pz      :     0.014594  p :     0.062885
      px      :     0.026846
      py      :     0.021445
 10 H s       :     0.801744  s :     0.801744
      pz      :     0.026620  p :     0.066965
      px      :     0.024884
      py      :     0.015460
 11 H s       :     0.802764  s :     0.802764
      pz      :     0.013379  p :     0.062262
      px      :     0.035212
      py      :     0.013671
 12 H s       :     0.803482  s :     0.803482
      pz      :     0.028148  p :     0.063180
      px      :     0.015986
      py      :     0.019046
 13 H s       :     0.798511  s :     0.798511
      pz      :     0.020210  p :     0.062906
      px      :     0.025285
      py      :     0.017411
 14 H s       :     0.798628  s :     0.798628
      pz      :     0.015796  p :     0.066982
      px      :     0.029629
      py      :     0.021558
 15 C s       :     2.797498  s :     2.797498
      pz      :     1.030915  p :     3.021666
      px      :     1.000842
      py      :     0.989909
      dz2     :     0.043737  d :     0.385142
      dxz     :     0.101459
      dyz     :     0.065271
      dx2y2   :     0.082277
      dxy     :     0.092399
      f0      :     0.003450  f :     0.041841
      f+1     :     0.005518
      f-1     :     0.006283
      f+2     :     0.004177
      f-2     :     0.005598
      f+3     :     0.007178
      f-3     :     0.009637
 16 C s       :     2.775567  s :     2.775567
      pz      :     1.044582  p :     3.041125
      px      :     0.989329
      py      :     1.007214
      dz2     :     0.049550  d :     0.396513
      dxz     :     0.065773
      dyz     :     0.092020
      dx2y2   :     0.092708
      dxy     :     0.096461
      f0      :     0.004581  f :     0.043957
      f+1     :     0.004722
      f-1     :     0.004579
      f+2     :     0.005574
      f-2     :     0.006893
      f+3     :     0.009161
      f-3     :     0.008446
 17 C s       :     2.782579  s :     2.782579
      pz      :     1.024119  p :     3.023841
      px      :     0.990660
      py      :     1.009062
      dz2     :     0.061944  d :     0.410175
      dxz     :     0.080947
      dyz     :     0.072917
      dx2y2   :     0.089447
      dxy     :     0.104921
      f0      :     0.004589  f :     0.045912
      f+1     :     0.004353
      f-1     :     0.005798
      f+2     :     0.005788
      f-2     :     0.007528
      f+3     :     0.010334
      f-3     :     0.007522
 18 C s       :     2.779391  s :     2.779391
      pz      :     1.012946  p :     3.022257
      px      :     1.004264
      py      :     1.005047
      dz2     :     0.054371  d :     0.428857
      dxz     :     0.092855
      dyz     :     0.081109
      dx2y2   :     0.099485
      dxy     :     0.101037
      f0      :     0.004411  f :     0.049032
      f+1     :     0.007229
      f-1     :     0.006518
      f+2     :     0.006196
      f-2     :     0.004731
      f+3     :     0.010972
      f-3     :     0.008973
 19 C s       :     2.785891  s :     2.785891
      pz      :     1.037693  p :     3.033453
      px      :     1.001064
      py      :     0.994696
      dz2     :     0.064788  d :     0.394684
      dxz     :     0.071590
      dyz     :     0.071884
      dx2y2   :     0.094962
      dxy     :     0.091461
      f0      :     0.004585  f :     0.043534
      f+1     :     0.004239
      f-1     :     0.003522
      f+2     :     0.008527
      f-2     :     0.006477
      f+3     :     0.007535
      f-3     :     0.008650
 20 H s       :     0.806342  s :     0.806342
      pz      :     0.026768  p :     0.063042
      px      :     0.020980
      py      :     0.015294
 21 H s       :     0.806918  s :     0.806918
      pz      :     0.029510  p :     0.068144
      px      :     0.022620
      py      :     0.016014
 22 H s       :     0.805179  s :     0.805179
      pz      :     0.033883  p :     0.071595
      px      :     0.017368
      py      :     0.020345
 23 H s       :     0.802758  s :     0.802758
      pz      :     0.027446  p :     0.073762
      px      :     0.017931
      py      :     0.028385
 24 H s       :     0.803671  s :     0.803671
      pz      :     0.033056  p :     0.064085
      px      :     0.017497
      py      :     0.013531
 25 H s       :     0.803863  s :     0.803863
      pz      :     0.023313  p :     0.063831
      px      :     0.021285
      py      :     0.019233
 26 H s       :     0.802257  s :     0.802257
      pz      :     0.022164  p :     0.060169
      px      :     0.015447
      py      :     0.022557
 27 H s       :     0.793891  s :     0.793891
      pz      :     0.029709  p :     0.061930
      px      :     0.018964
      py      :     0.013257
 28 H s       :     0.801245  s :     0.801245
      pz      :     0.022930  p :     0.067960
      px      :     0.016631
      py      :     0.028400
 29 H s       :     0.808917  s :     0.808917
      pz      :     0.035624  p :     0.068753
      px      :     0.015096
      py      :     0.018033
 30 C s       :     2.759882  s :     2.759882
      pz      :     0.987562  p :     3.018441
      px      :     1.006203
      py      :     1.024676
      dz2     :     0.090065  d :     0.444592
      dxz     :     0.101588
      dyz     :     0.087555
      dx2y2   :     0.089204
      dxy     :     0.076180
      f0      :     0.009311  f :     0.051082
      f+1     :     0.008249
      f-1     :     0.005771
      f+2     :     0.008542
      f-2     :     0.005296
      f+3     :     0.005064
      f-3     :     0.008849
 31 C s       :     2.773854  s :     2.773854
      pz      :     0.986538  p :     3.017438
      px      :     1.006132
      py      :     1.024769
      dz2     :     0.088721  d :     0.423075
      dxz     :     0.104341
      dyz     :     0.078432
      dx2y2   :     0.057354
      dxy     :     0.094227
      f0      :     0.008996  f :     0.048377
      f+1     :     0.009880
      f-1     :     0.005684
      f+2     :     0.005819
      f-2     :     0.005742
      f+3     :     0.006235
      f-3     :     0.006021
 32 C s       :     2.776718  s :     2.776718
      pz      :     0.993432  p :     3.020055
      px      :     0.999654
      py      :     1.026969
      dz2     :     0.096041  d :     0.407065
      dxz     :     0.096771
      dyz     :     0.074932
      dx2y2   :     0.048117
      dxy     :     0.091204
      f0      :     0.007151  f :     0.046558
      f+1     :     0.011117
      f-1     :     0.006132
      f+2     :     0.006589
      f-2     :     0.005485
      f+3     :     0.005910
      f-3     :     0.004172
 33 C s       :     2.739904  s :     2.739904
      pz      :     1.002934  p :     3.024936
      px      :     0.995832
      py      :     1.026170
      dz2     :     0.076316  d :     0.453960
      dxz     :     0.100000
      dyz     :     0.113221
      dx2y2   :     0.094681
      dxy     :     0.069742
      f0      :     0.010022  f :     0.053485
      f+1     :     0.011444
      f-1     :     0.003340
      f+2     :     0.009028
      f-2     :     0.006221
      f+3     :     0.004455
      f-3     :     0.008975
 34 C s       :     2.758299  s :     2.758299
      pz      :     1.007713  p :     3.013834
      px      :     1.000046
      py      :     1.006075
      dz2     :     0.123914  d :     0.450270
      dxz     :     0.103376
      dyz     :     0.076507
      dx2y2   :     0.048677
      dxy     :     0.097796
      f0      :     0.009915  f :     0.053346
      f+1     :     0.009208
      f-1     :     0.008178
      f+2     :     0.009316
      f-2     :     0.008693
      f+3     :     0.005207
      f-3     :     0.002829
 35 H s       :     0.799813  s :     0.799813
      pz      :     0.017841  p :     0.068034
      px      :     0.016353
      py      :     0.033840
 36 H s       :     0.798456  s :     0.798456
      pz      :     0.027292  p :     0.064413
      px      :     0.014968
      py      :     0.022154
 37 H s       :     0.803848  s :     0.803848
      pz      :     0.021148  p :     0.065735
      px      :     0.018357
      py      :     0.026230
 38 H s       :     0.799366  s :     0.799366
      pz      :     0.015387  p :     0.063155
      px      :     0.017525
      py      :     0.030243
 39 H s       :     0.805425  s :     0.805425
      pz      :     0.014951  p :     0.067267
      px      :     0.022250
      py      :     0.030065
 40 H s       :     0.798220  s :     0.798220
      pz      :     0.020349  p :     0.070081
      px      :     0.019586
      py      :     0.030146
 41 H s       :     0.790773  s :     0.790773
      pz      :     0.023800  p :     0.070531
      px      :     0.017220
      py      :     0.029510
 42 H s       :     0.799942  s :     0.799942
      pz      :     0.025431  p :     0.077390
      px      :     0.018577
      py      :     0.033382
 43 H s       :     0.798360  s :     0.798360
      pz      :     0.012222  p :     0.058195
      px      :     0.016592
      py      :     0.029381
 44 H s       :     0.789325  s :     0.789325
      pz      :     0.015827  p :     0.064694
      px      :     0.024257
      py      :     0.024610
 45 C s       :     2.766999  s :     2.766999
      pz      :     1.019842  p :     3.020477
      px      :     0.985885
      py      :     1.014750
      dz2     :     0.089208  d :     0.429188
      dxz     :     0.105153
      dyz     :     0.089828
      dx2y2   :     0.069168
      dxy     :     0.075831
      f0      :     0.009096  f :     0.050280
      f+1     :     0.010210
      f-1     :     0.007609
      f+2     :     0.005788
      f-2     :     0.006733
      f+3     :     0.005727
      f-3     :     0.005118
 46 C s       :     2.762867  s :     2.762867
      pz      :     1.019325  p :     3.022569
      px      :     0.995681
      py      :     1.007563
      dz2     :     0.109798  d :     0.456985
      dxz     :     0.100902
      dyz     :     0.085614
      dx2y2   :     0.057598
      dxy     :     0.103073
      f0      :     0.009440  f :     0.054209
      f+1     :     0.013959
      f-1     :     0.006849
      f+2     :     0.008389
      f-2     :     0.004352
      f+3     :     0.006193
      f-3     :     0.005027
 47 C s       :     2.764487  s :     2.764487
      pz      :     0.991873  p :     3.007731
      px      :     1.003439
      py      :     1.012418
      dz2     :     0.116809  d :     0.448721
      dxz     :     0.091993
      dyz     :     0.042051
      dx2y2   :     0.119991
      dxy     :     0.077876
      f0      :     0.004606  f :     0.050605
      f+1     :     0.009407
      f-1     :     0.006865
      f+2     :     0.007099
      f-2     :     0.007619
      f+3     :     0.006167
      f-3     :     0.008842
 48 C s       :     2.755646  s :     2.755646
      pz      :     1.004767  p :     3.031091
      px      :     1.008229
      py      :     1.018095
      dz2     :     0.108070  d :     0.425613
      dxz     :     0.089515
      dyz     :     0.079540
      dx2y2   :     0.072920
      dxy     :     0.075568
      f0      :     0.007763  f :     0.049846
      f+1     :     0.010558
      f-1     :     0.007188
      f+2     :     0.008606
      f-2     :     0.005974
      f+3     :     0.004097
      f-3     :     0.005661
 49 C s       :     2.779526  s :     2.779526
      pz      :     0.997425  p :     3.016983
      px      :     0.990685
      py      :     1.028872
      dz2     :     0.072183  d :     0.416826
      dxz     :     0.100452
      dyz     :     0.101987
      dx2y2   :     0.073197
      dxy     :     0.069007
      f0      :     0.010541  f :     0.045732
      f+1     :     0.007791
      f-1     :     0.004012
      f+2     :     0.006752
      f-2     :     0.006389
      f+3     :     0.004352
      f-3     :     0.005895
 50 H s       :     0.799529  s :     0.799529
      pz      :     0.014208  p :     0.062675
      px      :     0.015964
      py      :     0.032504
 51 H s       :     0.797579  s :     0.797579
      pz      :     0.022283  p :     0.070329
      px      :     0.020701
      py      :     0.027345
 52 H s       :     0.799181  s :     0.799181
      pz      :     0.013329  p :     0.059918
      px      :     0.024800
      py      :     0.021789
 53 H s       :     0.796819  s :     0.796819
      pz      :     0.018414  p :     0.063115
      px      :     0.015132
      py      :     0.029569
 54 H s       :     0.796891  s :     0.796891
      pz      :     0.014368  p :     0.064752
      px      :     0.014144
      py      :     0.036239
 55 H s       :     0.796804  s :     0.796804
      pz      :     0.031030  p :     0.060068
      px      :     0.013062
      py      :     0.015976
 56 H s       :     0.802014  s :     0.802014
      pz      :     0.018457  p :     0.075666
      px      :     0.031684
      py      :     0.025525
 57 H s       :     0.796695  s :     0.796695
      pz      :     0.017399  p :     0.069367
      px      :     0.015823
      py      :     0.036145
 58 H s       :     0.802922  s :     0.802922
      pz      :     0.018415  p :     0.061565
      px      :     0.015068
      py      :     0.028083
 59 H s       :     0.806284  s :     0.806284
      pz      :     0.022144  p :     0.067462
      px      :     0.016905
      py      :     0.028414
 60 C s       :     2.780784  s :     2.780784
      pz      :     1.000620  p :     3.021891
      px      :     1.021420
      py      :     0.999851
      dz2     :     0.087462  d :     0.430891
      dxz     :     0.094802
      dyz     :     0.102462
      dx2y2   :     0.073805
      dxy     :     0.072361
      f0      :     0.008739  f :     0.047248
      f+1     :     0.005714
      f-1     :     0.010120
      f+2     :     0.007151
      f-2     :     0.004699
      f+3     :     0.005592
      f-3     :     0.005233
 61 C s       :     2.781619  s :     2.781619
      pz      :     0.991306  p :     3.020482
      px      :     1.026025
      py      :     1.003152
      dz2     :     0.072995  d :     0.412434
      dxz     :     0.088627
      dyz     :     0.099673
      dx2y2   :     0.083217
      dxy     :     0.067924
      f0      :     0.008529  f :     0.046422
      f+1     :     0.004879
      f-1     :     0.007549
      f+2     :     0.004853
      f-2     :     0.008635
      f+3     :     0.005567
      f-3     :     0.006410
 62 C s       :     2.772134  s :     2.772134
      pz      :     1.000540  p :     3.031745
      px      :     1.037157
      py      :     0.994048
      dz2     :     0.103321  d :     0.412006
      dxz     :     0.073141
      dyz     :     0.088868
      dx2y2   :     0.075190
      dxy     :     0.071486
      f0      :     0.008028  f :     0.045749
      f+1     :     0.006257
      f-1     :     0.007988
      f+2     :     0.008380
      f-2     :     0.006260
      f+3     :     0.005446
      f-3     :     0.003389
 63 C s       :     2.787461  s :     2.787461
      pz      :     0.999945  p :     3.012042
      px      :     1.012027
      py      :     1.000070
      dz2     :     0.100676  d :     0.419867
      dxz     :     0.058174
      dyz     :     0.087992
      dx2y2   :     0.085831
      dxy     :     0.087194
      f0      :     0.004913  f :     0.046060
      f+1     :     0.006040
      f-1     :     0.009170
      f+2     :     0.007660
      f-2     :     0.005022
      f+3     :     0.006091
      f-3     :     0.007164
 64 C s       :     2.778316  s :     2.778316
      pz      :     1.003840  p :     3.027878
      px      :     1.015708
      py      :     1.008329
      dz2     :     0.097908  d :     0.419566
      dxz     :     0.077287
      dyz     :     0.100811
      dx2y2   :     0.049029
      dxy     :     0.094531
      f0      :     0.007273  f :     0.047591
      f+1     :     0.007086
      f-1     :     0.011260
      f+2     :     0.005591
      f-2     :     0.006203
      f+3     :     0.004405
      f-3     :     0.005772
 65 H s       :     0.799729  s :     0.799729
      pz      :     0.014245  p :     0.059092
      px      :     0.018642
      py      :     0.026205
 66 H s       :     0.801612  s :     0.801612
      pz      :     0.020007  p :     0.063733
      px      :     0.029738
      py      :     0.013988
 67 H s       :     0.799348  s :     0.799348
      pz      :     0.021190  p :     0.055918
      px      :     0.019135
      py      :     0.015593
 68 H s       :     0.806476  s :     0.806476
      pz      :     0.019472  p :     0.069382
      px      :     0.034898
      py      :     0.015012
 69 H s       :     0.801921  s :     0.801921
      pz      :     0.013421  p :     0.063393
      px      :     0.019523
      py      :     0.030449
 70 H s       :     0.804733  s :     0.804733
      pz      :     0.018819  p :     0.074648
      px      :     0.036461
      py      :     0.019368
 71 H s       :     0.802291  s :     0.802291
      pz      :     0.011618  p :     0.056037
      px      :     0.029686
      py      :     0.014734
 72 H s       :     0.805258  s :     0.805258
      pz      :     0.032777  p :     0.065483
      px      :     0.018677
      py      :     0.014029
 73 H s       :     0.802501  s :     0.802501
      pz      :     0.013471  p :     0.060957
      px      :     0.030226
      py      :     0.017260
 74 H s       :     0.797352  s :     0.797352
      pz      :     0.018877  p :     0.066790
      px      :     0.027772
      py      :     0.020142
 75 C s       :     2.775604  s :     2.775604
      pz      :     1.002508  p :     3.035841
      px      :     0.989057
      py      :     1.044276
      dz2     :     0.077569  d :     0.388480
      dxz     :     0.102004
      dyz     :     0.068913
      dx2y2   :     0.080228
      dxy     :     0.059766
      f0      :     0.009569  f :     0.043877
      f+1     :     0.007065
      f-1     :     0.005741
      f+2     :     0.004824
      f-2     :     0.006310
      f+3     :     0.004239
      f-3     :     0.006129
 76 C s       :     2.771369  s :     2.771369
      pz      :     1.016673  p :     3.008206
      px      :     0.975630
      py      :     1.015904
      dz2     :     0.096958  d :     0.434604
      dxz     :     0.095759
      dyz     :     0.097224
      dx2y2   :     0.061604
      dxy     :     0.083060
      f0      :     0.009486  f :     0.049294
      f+1     :     0.010528
      f-1     :     0.006454
      f+2     :     0.007754
      f-2     :     0.004106
      f+3     :     0.007031
      f-3     :     0.003935
 77 C s       :     2.754047  s :     2.754047
      pz      :     1.019679  p :     3.027506
      px      :     0.991835
      py      :     1.015992
      dz2     :     0.118681  d :     0.448614
      dxz     :     0.096494
      dyz     :     0.079656
      dx2y2   :     0.108585
      dxy     :     0.045198
      f0      :     0.008372  f :     0.052317
      f+1     :     0.010679
      f-1     :     0.010429
      f+2     :     0.005836
      f-2     :     0.007636
      f+3     :     0.003008
      f-3     :     0.006358
 78 C s       :     2.775142  s :     2.775142
      pz      :     0.992528  p :     3.013460
      px      :     1.001728
      py      :     1.019204
      dz2     :     0.076136  d :     0.427411
      dxz     :     0.097912
      dyz     :     0.093554
      dx2y2   :     0.077623
      dxy     :     0.082186
      f0      :     0.006141  f :     0.047944
      f+1     :     0.011864
      f-1     :     0.004337
      f+2     :     0.006443
      f-2     :     0.006845
      f+3     :     0.007542
      f-3     :     0.004771
 79 C s       :     2.778585  s :     2.778585
      pz      :     1.000407  p :     3.020565
      px      :     1.004669
      py      :     1.015489
      dz2     :     0.111989  d :     0.430281
      dxz     :     0.104711
      dyz     :     0.073953
      dx2y2   :     0.041648
      dxy     :     0.097979
      f0      :     0.007025  f :     0.047932
      f+1     :     0.010573
      f-1     :     0.007303
      f+2     :     0.008166
      f-2     :     0.006489
      f+3     :     0.004504
      f-3     :     0.003873
 80 H s       :     0.806030  s :     0.806030
      pz      :     0.023508  p :     0.069017
      px      :     0.025511
      py      :     0.019997
 81 H s       :     0.804309  s :     0.804309
      pz      :     0.019735  p :     0.076216
      px      :     0.017997
      py      :     0.038484
 82 H s       :     0.796834  s :     0.796834
      pz      :     0.014606  p :     0.063923
      px      :     0.021400
      py      :     0.027918
 83 H s       :     0.801326  s :     0.801326
      pz      :     0.025270  p :     0.064712
      px      :     0.014892
      py      :     0.024550
 84 H s       :     0.795463  s :     0.795463
      pz      :     0.017174  p :     0.069289
      px      :     0.033388
      py      :     0.018727
 85 H s       :     0.801549  s :     0.801549
      pz      :     0.015057  p :     0.067139
      px      :     0.015398
      py      :     0.036684
 86 H s       :     0.800945  s :     0.800945
      pz      :     0.018399  p :     0.067024
      px      :     0.017784
      py      :     0.030840
 87 H s       :     0.800840  s :     0.800840
      pz      :     0.024783  p :     0.058506
      px      :     0.013004
      py      :     0.020719
 88 H s       :     0.797555  s :     0.797555
      pz      :     0.015308  p :     0.060613
      px      :     0.015799
      py      :     0.029507
 89 H s       :     0.804371  s :     0.804371
      pz      :     0.013509  p :     0.063236
      px      :     0.025238
      py      :     0.024489


                      *****************************
                      * 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      6.2326     6.0000    -0.2326     3.9734     3.6514     0.3220
  1 C      6.2238     6.0000    -0.2238     3.9713     3.6504     0.3209
  2 C      6.2274     6.0000    -0.2274     3.9868     3.6682     0.3186
  3 C      6.2168     6.0000    -0.2168     3.9819     3.6652     0.3167
  4 C      6.1757     6.0000    -0.1757     3.9866     3.6716     0.3150
  5 H      0.8926     1.0000     0.1074     0.9745     0.9227     0.0518
  6 H      0.8865     1.0000     0.1135     0.9744     0.9240     0.0504
  7 H      0.8950     1.0000     0.1050     0.9856     0.9329     0.0527
  8 H      0.8812     1.0000     0.1188     0.9755     0.9245     0.0510
  9 H      0.8896     1.0000     0.1104     0.9794     0.9271     0.0522
 10 H      0.8906     1.0000     0.1094     0.9782     0.9276     0.0505
 11 H      0.8995     1.0000     0.1005     0.9794     0.9257     0.0537
 12 H      0.8875     1.0000     0.1125     0.9778     0.9269     0.0509
 13 H      0.9001     1.0000     0.0999     0.9913     0.9382     0.0532
 14 H      0.8951     1.0000     0.1049     0.9782     0.9283     0.0500
 15 C      6.2172     6.0000    -0.2172     3.9684     3.6471     0.3212
 16 C      6.2339     6.0000    -0.2339     3.9763     3.6609     0.3153
 17 C      6.2178     6.0000    -0.2178     4.0074     3.6903     0.3171
 18 C      6.1872     6.0000    -0.1872     3.9679     3.6536     0.3143
 19 C      6.2448     6.0000    -0.2448     3.9852     3.6650     0.3201
 20 H      0.8904     1.0000     0.1096     0.9801     0.9281     0.0520
 21 H      0.8874     1.0000     0.1126     0.9761     0.9259     0.0502
 22 H      0.8894     1.0000     0.1106     0.9794     0.9303     0.0491
 23 H      0.8868     1.0000     0.1132     0.9805     0.9311     0.0494
 24 H      0.8834     1.0000     0.1166     0.9780     0.9278     0.0502
 25 H      0.9020     1.0000     0.0980     0.9842     0.9309     0.0533
 26 H      0.8879     1.0000     0.1121     0.9764     0.9249     0.0515
 27 H      0.8980     1.0000     0.1020     0.9858     0.9320     0.0538
 28 H      0.8936     1.0000     0.1064     0.9760     0.9247     0.0513
 29 H      0.8797     1.0000     0.1203     0.9768     0.9273     0.0495
 30 C      6.2301     6.0000    -0.2301     3.9964     3.6856     0.3108
 31 C      6.2216     6.0000    -0.2216     3.9821     3.6654     0.3168
 32 C      6.2191     6.0000    -0.2191     3.9544     3.6326     0.3218
 33 C      6.2069     6.0000    -0.2069     4.0112     3.7034     0.3079
 34 C      6.1867     6.0000    -0.1867     3.9831     3.6717     0.3114
 35 H      0.8832     1.0000     0.1168     0.9710     0.9216     0.0494
 36 H      0.8904     1.0000     0.1096     0.9812     0.9296     0.0516
 37 H      0.8830     1.0000     0.1170     0.9771     0.9269     0.0502
 38 H      0.8937     1.0000     0.1063     0.9771     0.9247     0.0524
 39 H      0.8914     1.0000     0.1086     0.9812     0.9285     0.0527
 40 H      0.9078     1.0000     0.0922     0.9856     0.9346     0.0510
 41 H      0.9192     1.0000     0.0808     0.9967     0.9437     0.0530
 42 H      0.8777     1.0000     0.1223     0.9766     0.9319     0.0446
 43 H      0.8855     1.0000     0.1145     0.9863     0.9323     0.0540
 44 H      0.8986     1.0000     0.1014     0.9827     0.9308     0.0519
 45 C      6.1534     6.0000    -0.1534     3.9502     3.6362     0.3140
 46 C      6.2737     6.0000    -0.2737     4.0187     3.6980     0.3208
 47 C      6.1922     6.0000    -0.1922     4.0074     3.6899     0.3175
 48 C      6.1318     6.0000    -0.1318     3.9797     3.6727     0.3070
 49 C      6.2842     6.0000    -0.2842     4.0277     3.7001     0.3277
 50 H      0.8813     1.0000     0.1187     0.9737     0.9230     0.0507
 51 H      0.9110     1.0000     0.0890     0.9947     0.9442     0.0505
 52 H      0.8823     1.0000     0.1177     0.9739     0.9215     0.0524
 53 H      0.9063     1.0000     0.0937     0.9802     0.9262     0.0540
 54 H      0.8824     1.0000     0.1176     0.9775     0.9271     0.0505
 55 H      0.9007     1.0000     0.0993     0.9805     0.9270     0.0535
 56 H      0.8957     1.0000     0.1043     0.9912     0.9436     0.0476
 57 H      0.9442     1.0000     0.0558     1.0196     0.9644     0.0553
 58 H      0.8895     1.0000     0.1105     0.9749     0.9221     0.0528
 59 H      0.8827     1.0000     0.1173     0.9836     0.9332     0.0504
 60 C      6.2562     6.0000    -0.2562     3.9926     3.6717     0.3209
 61 C      6.2095     6.0000    -0.2095     3.9858     3.6702     0.3156
 62 C      6.2332     6.0000    -0.2332     4.0029     3.6901     0.3128
 63 C      6.2037     6.0000    -0.2037     3.9793     3.6612     0.3181
 64 C      6.2000     6.0000    -0.2000     3.9781     3.6644     0.3137
 65 H      0.8854     1.0000     0.1146     0.9763     0.9228     0.0536
 66 H      0.8892     1.0000     0.1108     0.9743     0.9224     0.0519
 67 H      0.8957     1.0000     0.1043     0.9736     0.9184     0.0552
 68 H      0.8772     1.0000     0.1228     0.9764     0.9280     0.0484
 69 H      0.8860     1.0000     0.1140     0.9734     0.9222     0.0512
 70 H      0.8896     1.0000     0.1104     0.9799     0.9315     0.0484
 71 H      0.9021     1.0000     0.0979     0.9757     0.9203     0.0554
 72 H      0.8835     1.0000     0.1165     0.9770     0.9269     0.0500
 73 H      0.8915     1.0000     0.1085     0.9854     0.9327     0.0528
 74 H      0.8971     1.0000     0.1029     0.9804     0.9295     0.0509
 75 C      6.2316     6.0000    -0.2316     3.9865     3.6718     0.3147
 76 C      6.1935     6.0000    -0.1935     3.9705     3.6577     0.3128
 77 C      6.2086     6.0000    -0.2086     3.9959     3.6909     0.3050
 78 C      6.2121     6.0000    -0.2121     4.0092     3.6962     0.3130
 79 C      6.2232     6.0000    -0.2232     3.9697     3.6492     0.3205
 80 H      0.9031     1.0000     0.0969     0.9961     0.9439     0.0523
 81 H      0.8904     1.0000     0.1096     0.9796     0.9317     0.0480
 82 H      0.8991     1.0000     0.1009     0.9785     0.9268     0.0517
 83 H      0.8854     1.0000     0.1146     0.9768     0.9264     0.0504
 84 H      0.8958     1.0000     0.1042     0.9799     0.9301     0.0498
 85 H      0.8934     1.0000     0.1066     0.9776     0.9280     0.0496
 86 H      0.8905     1.0000     0.1095     0.9767     0.9268     0.0499
 87 H      0.8880     1.0000     0.1120     0.9786     0.9259     0.0527
 88 H      0.8946     1.0000     0.1054     0.9760     0.9224     0.0536
 89 H      0.8915     1.0000     0.1085     0.9802     0.9284     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8980 B(  0-C ,  4-C ) :   0.9094 B(  0-C ,  5-H ) :   0.9343 
B(  0-C ,  6-H ) :   0.9471 B(  1-C ,  2-C ) :   0.9133 B(  1-C ,  7-H ) :   0.9408 
B(  1-C ,  8-H ) :   0.9264 B(  2-C ,  3-C ) :   0.9188 B(  2-C ,  9-H ) :   0.9380 
B(  2-C , 10-H ) :   0.9353 B(  3-C ,  4-C ) :   0.9230 B(  3-C , 11-H ) :   0.9355 
B(  3-C , 12-H ) :   0.9387 B(  4-C , 13-H ) :   0.9281 B(  4-C , 14-H ) :   0.9352 
B( 15-C , 16-C ) :   0.9036 B( 15-C , 19-C ) :   0.9075 B( 15-C , 20-H ) :   0.9393 
B( 15-C , 21-H ) :   0.9397 B( 16-C , 17-C ) :   0.9078 B( 16-C , 22-H ) :   0.9441 
B( 16-C , 23-H ) :   0.9450 B( 17-C , 18-C ) :   0.9258 B( 17-C , 24-H ) :   0.9333 
B( 17-C , 25-H ) :   0.9425 B( 18-C , 19-C ) :   0.9097 B( 18-C , 26-H ) :   0.9328 
B( 18-C , 27-H ) :   0.9395 B( 19-C , 28-H ) :   0.9415 B( 19-C , 29-H ) :   0.9359 
B( 30-C , 31-C ) :   0.9255 B( 30-C , 34-C ) :   0.9212 B( 30-C , 35-H ) :   0.9415 
B( 30-C , 36-H ) :   0.9408 B( 31-C , 32-C ) :   0.9015 B( 31-C , 37-H ) :   0.9382 
B( 31-C , 38-H ) :   0.9359 B( 32-C , 33-C ) :   0.9015 B( 32-C , 39-H ) :   0.9208 
B( 32-C , 40-H ) :   0.9409 B( 33-C , 34-C ) :   0.9327 B( 33-C , 41-H ) :   0.9386 
B( 33-C , 42-H ) :   0.9515 B( 34-C , 43-H ) :   0.9239 B( 34-C , 44-H ) :   0.9362 
B( 45-C , 46-C ) :   0.9132 B( 45-C , 49-C ) :   0.9164 B( 45-C , 50-H ) :   0.9323 
B( 45-C , 51-H ) :   0.9425 B( 46-C , 47-C ) :   0.9317 B( 46-C , 52-H ) :   0.9281 
B( 46-C , 53-H ) :   0.9386 B( 47-C , 48-C ) :   0.9183 B( 47-C , 54-H ) :   0.9318 
B( 47-C , 55-H ) :   0.9340 B( 48-C , 49-C ) :   0.9256 B( 48-C , 56-H ) :   0.9370 
B( 48-C , 57-H ) :   0.9379 B( 49-C , 58-H ) :   0.9299 B( 49-C , 59-H ) :   0.9405 
B( 60-C , 61-C ) :   0.9157 B( 60-C , 64-C ) :   0.9204 B( 60-C , 65-H ) :   0.9321 
B( 60-C , 66-H ) :   0.9372 B( 61-C , 62-C ) :   0.9162 B( 61-C , 67-H ) :   0.9375 
B( 61-C , 68-H ) :   0.9407 B( 62-C , 63-C ) :   0.9207 B( 62-C , 69-H ) :   0.9356 
B( 62-C , 70-H ) :   0.9450 B( 63-C , 64-C ) :   0.9174 B( 63-C , 71-H ) :   0.9312 
B( 63-C , 72-H ) :   0.9390 B( 64-C , 73-H ) :   0.9300 B( 64-C , 74-H ) :   0.9378 
B( 75-C , 76-C ) :   0.9005 B( 75-C , 79-C ) :   0.9088 B( 75-C , 80-H ) :   0.9373 
B( 75-C , 81-H ) :   0.9486 B( 76-C , 77-C ) :   0.9248 B( 76-C , 82-H ) :   0.9485 
B( 76-C , 83-H ) :   0.9338 B( 77-C , 78-C ) :   0.9258 B( 77-C , 84-H ) :   0.9467 
B( 77-C , 85-H ) :   0.9343 B( 78-C , 79-C ) :   0.9240 B( 78-C , 86-H ) :   0.9457 
B( 78-C , 87-H ) :   0.9285 B( 79-C , 88-H ) :   0.9358 B( 79-C , 89-H ) :   0.9333 



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

Total time                : 1804.341 sec
Integral trafo            :   19.135 sec (  1.1%)
FC preparation            :   40.442 sec (  2.2%)
I/O of integrals          :    0.578 sec (  0.0%)
K(i,j) Operators          :  101.335 sec (  5.6%)
T(i,j) pair energies      :    9.083 sec (  0.5%)
V-calculation             :    0.132 sec (  0.0%)
V**(-1/2)                 :    0.972 sec (  0.1%)
Gamma(ia|P)               :   92.916 sec (  5.1%)
Gamma-Trafo               :    6.754 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.2%)
D(internal)               :  281.590 sec ( 15.6%)
W(virtual)                :    5.487 sec (  0.3%)
W(internal)               :  540.102 sec ( 29.9%)
L(virtual)                :   91.687 sec (  5.1%)
L(internal)               :    3.325 sec (  0.2%)
G(D)                      :   22.971 sec (  1.3%)
G(Z)                      :   23.988 sec (  1.3%)
Z-Vector Solution         :   58.758 sec (  3.3%)
3-Index Derivative        :  124.487 sec (  6.9%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   24.786 sec (  1.4%)
Separable Gradient (COSX) :  182.190 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.281709006 Eh
---------------------------------------

The final MP2 gradient
  0:   0.03203103   0.02254833   0.02019399
  1:  -0.00212239  -0.01476070  -0.00911383
  2:  -0.00692210   0.00401763  -0.00565099
  3:  -0.02999748  -0.01244238  -0.00032493
  4:  -0.00285964   0.01104981   0.00647516
  5:  -0.00647479   0.00247578  -0.00333583
  6:  -0.00779363  -0.00265889   0.01154265
  7:   0.00466401   0.00588955  -0.00470878
  8:  -0.01270301  -0.01092853   0.00591362
  9:   0.01037154  -0.00399272   0.00008772
 10:   0.00942478   0.01231378   0.00139192
 11:   0.00956627  -0.00825065  -0.00257055
 12:  -0.00679606   0.00538955   0.00440484
 13:   0.01661643   0.00481265  -0.02172641
 14:  -0.00324539  -0.01436170  -0.00417863
 15:   0.01442216   0.01513566  -0.01782084
 16:  -0.00107461   0.03852638   0.00046318
 17:  -0.00957388  -0.02925730  -0.00689504
 18:   0.01770939   0.01234310  -0.02423166
 19:  -0.01764665  -0.01339848   0.03573288
 20:   0.00549680   0.00287248   0.01012670
 21:  -0.00485800   0.00698442   0.00299605
 22:  -0.00475548  -0.00463083   0.02428657
 23:   0.01668794  -0.02423812  -0.02436506
 24:  -0.00435541  -0.00103491  -0.00438640
 25:  -0.00051119  -0.00045942   0.00919718
 26:  -0.00242217  -0.01239097  -0.01620029
 27:   0.00067823   0.01220772   0.01698682
 28:  -0.01225457   0.00453914   0.00547534
 29:   0.00307331  -0.00790546  -0.01297909
 30:   0.00129869   0.00391892   0.03241838
 31:   0.02326355  -0.02488678  -0.01126913
 32:  -0.00260563   0.00234855   0.01601904
 33:   0.04603294   0.06745168   0.00575262
 34:  -0.05157026   0.00526030   0.02698527
 35:  -0.00846480  -0.01319945  -0.00322699
 36:  -0.01026539   0.00323523  -0.00475144
 37:   0.00388936   0.00526768  -0.00831497
 38:  -0.00243053   0.00771470   0.00128734
 39:  -0.00661288  -0.00565619  -0.00914458
 40:   0.02021434  -0.00520014   0.00722239
 41:  -0.01020171   0.01560735  -0.01601720
 42:  -0.01285077  -0.04945464  -0.02694793
 43:   0.01786050  -0.02050567  -0.01674352
 44:  -0.01177689   0.00577749   0.01011133
 45:   0.02768912  -0.01498819  -0.03123129
 46:  -0.03901225  -0.02510327   0.01479485
 47:   0.00348274   0.00425183   0.04557838
 48:  -0.04432474  -0.01308550  -0.01149687
 49:   0.00234516   0.01530540  -0.01202596
 50:  -0.00207842   0.01419023  -0.00365083
 51:  -0.00763631  -0.00032023  -0.02560680
 52:   0.02337631  -0.00675282   0.01946362
 53:  -0.00094440   0.01429192   0.00286339
 54:   0.00996475  -0.00054700   0.00096425
 55:  -0.00227784   0.01620512  -0.00978232
 56:   0.04225103   0.01792515   0.00151327
 57:   0.00430921  -0.00196505   0.00568921
 58:  -0.01463989  -0.00822425   0.00563066
 59:   0.00032009  -0.00771185  -0.00235412
 60:   0.00983454  -0.03923526   0.02097012
 61:  -0.04648270   0.02485445   0.01918262
 62:  -0.02145405  -0.00068669   0.00505669
 63:  -0.04750177   0.02229308  -0.00279574
 64:  -0.00345222   0.01021813  -0.00247031
 65:  -0.01075123   0.02065619  -0.00067256
 66:   0.00140864  -0.00413701  -0.00938555
 67:   0.02075259  -0.01009631  -0.02096490
 68:   0.01522357  -0.00438377  -0.00190296
 69:  -0.00150186  -0.00971641   0.00586246
 70:   0.03753496   0.00419695  -0.01555500
 71:   0.02854911  -0.01127653  -0.00153167
 72:  -0.00061185   0.00341647   0.00088210
 73:   0.01635064   0.00773777  -0.00064410
 74:   0.00139886  -0.01508810   0.00408008
 75:  -0.01127667   0.03528457  -0.03561731
 76:   0.02875309  -0.02431827   0.05706274
 77:   0.00079335   0.01149600  -0.01678766
 78:  -0.01407810   0.02916561  -0.02072224
 79:   0.02564780  -0.02329048  -0.01568238
 80:  -0.00542874   0.01506349   0.00731131
 81:  -0.00363280  -0.04296126   0.01022907
 82:   0.00110912   0.00452591   0.00886173
 83:  -0.00647340  -0.00132788  -0.00261932
 84:  -0.01642732  -0.00415821  -0.01894823
 85:   0.00728959   0.01269277  -0.00566936
 86:  -0.00060451  -0.00890173  -0.00195742
 87:  -0.00309676  -0.01439793   0.01805415
 88:   0.00352476   0.01662665   0.00971543
 89:  -0.00829524  -0.00578346   0.00582045

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.279268
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.281709005742
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.564540, 35.014162 43.543243)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.58058      -0.21376       0.19970
Nuclear contribution   :      0.55430       0.34544      -0.19280
                        -----------------------------------------
Total Dipole Moment    :     -0.02627       0.13167       0.00690
                        -----------------------------------------
Magnitude (a.u.)       :      0.13445
Magnitude (Debye)      :      0.34173



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003359     0.002097     0.001962 
Rotational constants in MHz :   100.694361    62.859232    58.816010 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.023509    -0.107993    -0.076553 
x,y,z [Debye]:     0.059756    -0.274497    -0.194582 

 

                         *** 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  = (39.564540, 35.014162 43.543243)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.57924      -0.21351       0.19924
Nuclear contribution   :      0.55430       0.34544      -0.19280
                        -----------------------------------------
Total Dipole Moment    :     -0.02494       0.13192       0.00644
                        -----------------------------------------
Magnitude (a.u.)       :      0.13441
Magnitude (Debye)      :      0.34166



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003359     0.002097     0.001962 
Rotational constants in MHz :   100.694361    62.859232    58.816010 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.022108    -0.108288    -0.076500 
x,y,z [Debye]:     0.056193    -0.275247    -0.194448 

 

                           *** 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  = (39.564540, 35.014162 43.543243)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.54792      -0.22561       0.18652
Nuclear contribution   :      0.55430       0.34544      -0.19280
                        -----------------------------------------
Total Dipole Moment    :      0.00638       0.11982      -0.00628
                        -----------------------------------------
Magnitude (a.u.)       :      0.12016
Magnitude (Debye)      :      0.30542



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003359     0.002097     0.001962 
Rotational constants in MHz :   100.694361    62.859232    58.816010 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.010666    -0.101430    -0.063532 
x,y,z [Debye]:    -0.027112    -0.257814    -0.161484 

 

Timings for individual modules:

Sum of individual times         ...     2061.631 sec (=  34.361 min)
GTO integral calculation        ...        5.622 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      247.813 sec (=   4.130 min)  12.0 %
MP2 module                      ...     1808.196 sec (=  30.137 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 28 seconds 189 msec
