
                                 *****************
                                 * 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  16.83  16.27  21.32  #1
| 14>   C  18.13  16.68  20.68  #2
| 15>   C  19.18  15.97  21.53  #3
| 16>   C  18.43  14.97  22.48  #4
| 17>   C  16.95  14.99  22.21  #5
| 18>   H  16.02  16.12  20.63  #6
| 19>   H  16.51  17.15  21.92  #7
| 20>   H  18.26  17.77  20.55  #8
| 21>   H  18.08  16.24  19.67  #9
| 22>   H  19.59  16.76  22.18  #10
| 23>   H  20.07  15.57  20.93  #11
| 24>   H  18.5  15.29  23.51  #12
| 25>   H  18.7  13.96  22.46  #13
| 26>   H  16.38  14.98  23.12  #14
| 27>   H  16.69  14.21  21.52  #15
| 28>   C  22.86  17.52  20.58  #16
| 29>   C  22.14  18.73  21.22  #17
| 30>   C  22.16  18.52  22.75  #18
| 31>   C  23.02  17.35  23.07  #19
| 32>   C  23.39  16.71  21.75  #20
| 33>   H  23.7  17.84  19.89  #21
| 34>   H  22.13  16.9  20  #22
| 35>   H  21.09  18.8  20.93  #23
| 36>   H  22.56  19.69  21.05  #24
| 37>   H  21.15  18.29  23.09  #25
| 38>   H  22.5  19.35  23.33  #26
| 39>   H  22.55  16.6  23.67  #27
| 40>   H  24  17.66  23.54  #28
| 41>   H  23.17  15.64  21.73  #29
| 42>   H  24.49  16.75  21.69  #30
| 43>   C  17.35  19.61  24.95  #31
| 44>   C  18.64  19.07  24.37  #32
| 45>   C  19.84  19.86  24.96  #33
| 46>   C  19.19  20.66  26.12  #34
| 47>   C  17.65  20.35  26.2  #35
| 48>   H  16.66  18.74  25  #36
| 49>   H  16.96  20.36  24.22  #37
| 50>   H  18.73  18.9  23.27  #38
| 51>   H  18.68  18.12  24.81  #39
| 52>   H  20.33  20.47  24.2  #40
| 53>   H  20.57  19.17  25.25  #41
| 54>   H  19.28  21.73  25.84  #42
| 55>   H  19.9  20.41  27.04  #43
| 56>   H  17.2  21.33  26.16  #44
| 57>   H  17.35  19.76  27.03  #45
| 58>   C  20.23  22.8  19.87  #46
| 59>   C  18.89  23.38  19.6  #47
| 60>   C  17.83  22.9  20.72  #48
| 61>   C  18.61  21.76  21.44  #49
| 62>   C  20.02  21.63  20.85  #50
| 63>   H  20.89  23.58  20.18  #51
| 64>   H  20.68  22.33  18.92  #52
| 65>   H  18.6  23.02  18.58  #53
| 66>   H  19.06  24.47  19.6  #54
| 67>   H  16.88  22.64  20.38  #55
| 68>   H  17.66  23.72  21.44  #56
| 69>   H  18.03  20.84  21.38  #57
| 70>   H  18.76  21.96  22.56  #58
| 71>   H  20.16  20.73  20.38  #59
| 72>   H  20.81  21.64  21.59  #60
| 73>   C  18.32  25.27  26.25  #61
| 74>   C  19.59  26.12  26.62  #62
| 75>   C  20.54  26.07  25.42  #63
| 76>   C  19.66  25.5  24.19  #64
| 77>   C  18.23  25.23  24.74  #65
| 78>   H  17.45  25.78  26.67  #66
| 79>   H  18.39  24.3  26.69  #67
| 80>   H  19.93  25.6  27.49  #68
| 81>   H  19.33  27.16  26.85  #69
| 82>   H  21.4  25.38  25.66  #70
| 83>   H  21.03  27.02  25.12  #71
| 84>   H  20.12  24.6  23.76  #72
| 85>   H  19.67  26.19  23.36  #73
| 86>   H  17.87  24.24  24.45  #74
| 87>   H  17.44  25.9  24.3  #75
| 88>   C  18.12  16.38  30.08  #76
| 89>   C  18.04  17.46  29.05  #77
| 90>   C  19.43  17.62  28.43  #78
| 91>   C  20.26  16.42  28.96  #79
| 92>   C  19.35  15.5  29.79  #80
| 93>   H  17.18  15.71  30.02  #81
| 94>   H  18.15  16.74  31.11  #82
| 95>   H  17.62  18.34  29.56  #83
| 96>   H  17.26  17.13  28.31  #84
| 97>   H  19.92  18.51  28.83  #85
| 98>   H  19.52  17.7  27.36  #86
| 99>   H  21.13  16.77  29.56  #87
|100>   H  20.73  15.83  28.15  #88
|101>   H  19.88  15.11  30.69  #89
|102>   H  19.1  14.63  29.17  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.830000   16.270000   21.320000
  C     18.130000   16.680000   20.680000
  C     19.180000   15.970000   21.530000
  C     18.430000   14.970000   22.480000
  C     16.950000   14.990000   22.210000
  H     16.020000   16.120000   20.630000
  H     16.510000   17.150000   21.920000
  H     18.260000   17.770000   20.550000
  H     18.080000   16.240000   19.670000
  H     19.590000   16.760000   22.180000
  H     20.070000   15.570000   20.930000
  H     18.500000   15.290000   23.510000
  H     18.700000   13.960000   22.460000
  H     16.380000   14.980000   23.120000
  H     16.690000   14.210000   21.520000
  C     22.860000   17.520000   20.580000
  C     22.140000   18.730000   21.220000
  C     22.160000   18.520000   22.750000
  C     23.020000   17.350000   23.070000
  C     23.390000   16.710000   21.750000
  H     23.700000   17.840000   19.890000
  H     22.130000   16.900000   20.000000
  H     21.090000   18.800000   20.930000
  H     22.560000   19.690000   21.050000
  H     21.150000   18.290000   23.090000
  H     22.500000   19.350000   23.330000
  H     22.550000   16.600000   23.670000
  H     24.000000   17.660000   23.540000
  H     23.170000   15.640000   21.730000
  H     24.490000   16.750000   21.690000
  C     17.350000   19.610000   24.950000
  C     18.640000   19.070000   24.370000
  C     19.840000   19.860000   24.960000
  C     19.190000   20.660000   26.120000
  C     17.650000   20.350000   26.200000
  H     16.660000   18.740000   25.000000
  H     16.960000   20.360000   24.220000
  H     18.730000   18.900000   23.270000
  H     18.680000   18.120000   24.810000
  H     20.330000   20.470000   24.200000
  H     20.570000   19.170000   25.250000
  H     19.280000   21.730000   25.840000
  H     19.900000   20.410000   27.040000
  H     17.200000   21.330000   26.160000
  H     17.350000   19.760000   27.030000
  C     20.230000   22.800000   19.870000
  C     18.890000   23.380000   19.600000
  C     17.830000   22.900000   20.720000
  C     18.610000   21.760000   21.440000
  C     20.020000   21.630000   20.850000
  H     20.890000   23.580000   20.180000
  H     20.680000   22.330000   18.920000
  H     18.600000   23.020000   18.580000
  H     19.060000   24.470000   19.600000
  H     16.880000   22.640000   20.380000
  H     17.660000   23.720000   21.440000
  H     18.030000   20.840000   21.380000
  H     18.760000   21.960000   22.560000
  H     20.160000   20.730000   20.380000
  H     20.810000   21.640000   21.590000
  C     18.320000   25.270000   26.250000
  C     19.590000   26.120000   26.620000
  C     20.540000   26.070000   25.420000
  C     19.660000   25.500000   24.190000
  C     18.230000   25.230000   24.740000
  H     17.450000   25.780000   26.670000
  H     18.390000   24.300000   26.690000
  H     19.930000   25.600000   27.490000
  H     19.330000   27.160000   26.850000
  H     21.400000   25.380000   25.660000
  H     21.030000   27.020000   25.120000
  H     20.120000   24.600000   23.760000
  H     19.670000   26.190000   23.360000
  H     17.870000   24.240000   24.450000
  H     17.440000   25.900000   24.300000
  C     18.120000   16.380000   30.080000
  C     18.040000   17.460000   29.050000
  C     19.430000   17.620000   28.430000
  C     20.260000   16.420000   28.960000
  C     19.350000   15.500000   29.790000
  H     17.180000   15.710000   30.020000
  H     18.150000   16.740000   31.110000
  H     17.620000   18.340000   29.560000
  H     17.260000   17.130000   28.310000
  H     19.920000   18.510000   28.830000
  H     19.520000   17.700000   27.360000
  H     21.130000   16.770000   29.560000
  H     20.730000   15.830000   28.150000
  H     19.880000   15.110000   30.690000
  H     19.100000   14.630000   29.170000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.804091   30.745844   40.288961
   1 C     6.0000    0    12.011   34.260735   31.520632   39.079536
   2 C     6.0000    0    12.011   36.244947   30.178926   40.685804
   3 C     6.0000    0    12.011   34.827653   28.289200   42.481043
   4 C     6.0000    0    12.011   32.030858   28.326995   41.970817
   5 H     1.0000    0     1.008   30.273413   30.462385   38.985050
   6 H     1.0000    0     1.008   31.199378   32.408803   41.422797
   7 H     1.0000    0     1.008   34.506399   33.580433   38.833872
   8 H     1.0000    0     1.008   34.166249   30.689152   37.170913
   9 H     1.0000    0     1.008   37.019735   31.671810   41.914126
  10 H     1.0000    0     1.008   37.926804   29.423036   39.551968
  11 H     1.0000    0     1.008   34.959933   28.893913   44.427461
  12 H     1.0000    0     1.008   35.337879   26.380577   42.443249
  13 H     1.0000    0     1.008   30.953714   28.308097   43.690468
  14 H     1.0000    0     1.008   31.539529   26.853008   40.666906
  15 C     6.0000    0    12.011   43.199139   33.108002   38.890564
  16 C     6.0000    0    12.011   41.838537   35.394570   40.099989
  17 C     6.0000    0    12.011   41.876331   34.997728   42.991270
  18 C     6.0000    0    12.011   43.501496   32.786748   43.595982
  19 C     6.0000    0    12.011   44.200694   31.577324   41.101543
  20 H     1.0000    0     1.008   44.786509   33.712714   37.586653
  21 H     1.0000    0     1.008   41.819639   31.936372   37.794523
  22 H     1.0000    0     1.008   39.854324   35.526851   39.551968
  23 H     1.0000    0     1.008   42.632222   37.208708   39.778735
  24 H     1.0000    0     1.008   39.967708   34.563091   43.633776
  25 H     1.0000    0     1.008   42.518838   36.566201   44.087311
  26 H     1.0000    0     1.008   42.613324   31.369454   44.729818
  27 H     1.0000    0     1.008   45.353427   33.372564   44.484153
  28 H     1.0000    0     1.008   43.784955   29.555317   41.063749
  29 H     1.0000    0     1.008   46.279393   31.652913   40.988160
  30 C     6.0000    0    12.011   32.786748   37.057529   47.148667
  31 C     6.0000    0    12.011   35.224495   36.037077   46.052626
  32 C     6.0000    0    12.011   37.492166   37.529961   47.167564
  33 C     6.0000    0    12.011   36.263845   39.041742   49.359647
  34 C     6.0000    0    12.011   33.353666   38.455927   49.510825
  35 H     1.0000    0     1.008   31.482837   35.413468   47.243153
  36 H     1.0000    0     1.008   32.049755   38.474824   45.769167
  37 H     1.0000    0     1.008   35.394570   35.715824   43.973927
  38 H     1.0000    0     1.008   35.300084   34.241838   46.884105
  39 H     1.0000    0     1.008   38.418132   38.682694   45.731372
  40 H     1.0000    0     1.008   38.871667   36.226050   47.715585
  41 H     1.0000    0     1.008   36.433920   41.063749   48.830523
  42 H     1.0000    0     1.008   37.605550   38.569310   51.098195
  43 H     1.0000    0     1.008   32.503290   40.307858   49.435236
  44 H     1.0000    0     1.008   32.786748   37.340988   51.079297
  45 C     6.0000    0    12.011   38.229160   43.085756   37.548858
  46 C     6.0000    0    12.011   35.696927   44.181797   37.038632
  47 C     6.0000    0    12.011   33.693817   43.274728   39.155125
  48 C     6.0000    0    12.011   35.167803   41.120441   40.515728
  49 C     6.0000    0    12.011   37.832317   40.874776   39.400790
  50 H     1.0000    0     1.008   39.476379   44.559742   38.134673
  51 H     1.0000    0     1.008   39.079536   42.197585   35.753618
  52 H     1.0000    0     1.008   35.148906   43.501496   35.111112
  53 H     1.0000    0     1.008   36.018180   46.241598   37.038632
  54 H     1.0000    0     1.008   31.898577   42.783400   38.512619
  55 H     1.0000    0     1.008   33.372564   44.824304   40.515728
  56 H     1.0000    0     1.008   34.071762   39.381893   40.402345
  57 H     1.0000    0     1.008   35.451262   41.498386   42.632222
  58 H     1.0000    0     1.008   38.096879   39.174023   38.512619
  59 H     1.0000    0     1.008   39.325201   40.893674   40.799187
  60 C     6.0000    0    12.011   34.619783   47.753379   49.605311
  61 C     6.0000    0    12.011   37.019735   49.359647   50.304510
  62 C     6.0000    0    12.011   38.814975   49.265160   48.036838
  63 C     6.0000    0    12.011   37.152016   48.188016   45.712475
  64 C     6.0000    0    12.011   34.449707   47.677790   46.751825
  65 H     1.0000    0     1.008   32.975721   48.717140   50.398996
  66 H     1.0000    0     1.008   34.752064   45.920345   50.436791
  67 H     1.0000    0     1.008   37.662242   48.376989   51.948571
  68 H     1.0000    0     1.008   36.528406   51.324962   50.739147
  69 H     1.0000    0     1.008   40.440139   47.961249   48.490373
  70 H     1.0000    0     1.008   39.740941   51.060400   47.469920
  71 H     1.0000    0     1.008   38.021290   46.487263   44.899893
  72 H     1.0000    0     1.008   37.170913   49.491927   44.144002
  73 H     1.0000    0     1.008   33.769406   45.806961   46.203804
  74 H     1.0000    0     1.008   32.956824   48.943907   45.920345
  75 C     6.0000    0    12.011   34.241838   30.953714   56.842962
  76 C     6.0000    0    12.011   34.090659   32.994618   54.896544
  77 C     6.0000    0    12.011   36.717379   33.296974   53.724914
  78 C     6.0000    0    12.011   38.285851   31.029303   54.726469
  79 C     6.0000    0    12.011   36.566201   29.290755   56.294942
  80 H     1.0000    0     1.008   32.465495   29.687598   56.729579
  81 H     1.0000    0     1.008   34.298529   31.634015   58.789380
  82 H     1.0000    0     1.008   33.296974   34.657577   55.860305
  83 H     1.0000    0     1.008   32.616673   32.371009   53.498147
  84 H     1.0000    0     1.008   37.643345   34.978831   54.480804
  85 H     1.0000    0     1.008   36.887454   33.448153   51.702907
  86 H     1.0000    0     1.008   39.929913   31.690707   55.860305
  87 H     1.0000    0     1.008   39.174023   29.914365   53.195791
  88 H     1.0000    0     1.008   37.567756   28.553762   57.995695
  89 H     1.0000    0     1.008   36.093769   27.646693   55.123311

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.505888442083     0.00000000     0.00000000
 C      2   1   0     1.526138918972   103.33076527     0.00000000
 C      3   2   1     1.570031846811   107.73791635     9.82437719
 C      4   3   2     1.504559736268   110.66161312     2.40528450
 H      1   2   3     1.074569681314   114.57203841   216.05489167
 H      1   2   3     1.112115101957   105.20376520   102.61895882
 H      2   1   3     1.105395856696   114.83332851   232.28826980
 H      2   1   3     1.102814580970   103.97285403   115.82468031
 H      3   2   1     1.102134293088   104.53372065   257.25555219
 H      3   2   1     1.145469336124   113.90909256   142.40525701
 H      4   3   2     1.080833012079   110.92299599   248.31108151
 H      4   3   2     1.045657687774   118.70435540   124.23837358
 H      5   4   3     1.073824939178   111.71239199   222.41976075
 H      5   4   3     1.073359212939   110.11936708    94.45331471
 C     11   3   2     3.421856221410   119.21456931    92.95043846
 C     16  11   3     1.546641522784    91.37179532   351.66413647
 C     17  16  11     1.544474020500   107.30870425    79.41205966
 C     18  17  16     1.486909546677   109.12762833     7.97493485
 C     19  18  17     1.512911101156   106.65120336   352.54498047
 H     16  11   3     1.133181362360   145.85329243   216.78829096
 H     16  11   3     1.119687456391    37.42529612   229.32116109
 H     17  16  11     1.091558518816   112.83228709   322.38726246
 H     17  16  11     1.061555462517   117.19669276   198.47196748
 H     18  17  16     1.090229333673   109.00353717   250.69737302
 H     18  17  16     1.068129205668   115.87332597   130.21281030
 H     19  18  17     1.069298835686   114.73617899   233.66571562
 H     19  18  17     1.130221217284   112.03529986   107.47243526
 H     20  19  18     1.092565787493   112.39654523   232.35356725
 H     20  19  18     1.102361102362   106.03213520   119.80885188
 C      7   1   2     3.992255001876   146.77395259   297.75298447
 C     31   7   1     1.513968295573    70.65457207    27.88195142
 C     32  31   7     1.553125880281   109.35252083   169.07297577
 C     33  32  31     1.551805400171   102.85937072    11.64398177
 C     31   7   1     1.483273407029   171.72137322   297.60798072
 H     31   7   1     1.111530476415    54.63591402   261.28626741
 H     31   7   1     1.116915395184    81.03958622   139.16053969
 H     32  31   7     1.116691542011   120.02278597    36.26058205
 H     32  31   7     1.047711792431   101.24805749   280.41783906
 H     33  32  31     1.090779537762   111.52194600   248.01014223
 H     33  32  31     1.045514227545   108.00792135   133.85053242
 H     34  33  32     1.109684639886   105.93246144   245.00082036
 H     34  33  32     1.188696765370   102.70528428   129.08224914
 H     35  31  36     1.079120011862   109.72415326   249.29916318
 H     35  31  36     1.061602562167   108.93248100    15.45740013
 C     24  17  16     4.061206717221   120.80128048   132.07171437
 C     46  24  17     1.484890568358   150.42225184     7.83652047
 C     47  46  24     1.615054178658   110.49337126    39.45283311
 C     48  47  46     1.557690598290   102.08721549   347.75295722
 C     49  48  47     1.533981746958   110.15199076     2.69156111
 H     46  24  17     1.067754653467    96.91652944   159.18007247
 H     46  24  17     1.151477311978    72.71847958   265.12255877
 H     47  46  24     1.119866063420   105.88707030   278.60461969
 H     47  46  24     1.103177229642   104.29247581   161.46808371
 H     48  47  46     1.041969289375   116.50463676   221.44037784
 H     48  47  46     1.104400289750   109.41823404   102.68465637
 H     49  48  47     1.089219904335   109.02925562   237.69338947
 H     49  48  47     1.147562634456   112.89382211   120.54266854
 H     50  49  48     1.024939022576   112.10731633   244.86563017
 H     50  49  48     1.082497113160   114.02271195   128.55276651
 C     42  34  33     3.690704539786   151.13241335   163.92006866
 C     61  42  34     1.572354921765   109.54594868   121.01121783
 C     62  61  42     1.531339283111   107.39917537    65.01830574
 C     63  62  61     1.616230181626   105.67029862    14.30781905
 C     61  42  34     1.513208511739    83.06528535   226.94104714
 H     61  42  34     1.092428487362   134.23863220   338.76484585
 H     61  42  34     1.067426812479    32.55378973    24.29727380
 H     62  61  42     1.069065012055   100.68625572   304.22972623
 H     62  61  42     1.096403210502   111.75297251   185.77871422
 H     63  62  61     1.128405955319   109.03251949   254.73149654
 H     63  62  61     1.110225202380   117.23310002   136.81230956
 H     64  63  62     1.098407938791   111.03099639   236.47138689
 H     64  63  62     1.079397980358   110.77527455   123.10165372
 H     65  61  42     1.092611550369   107.96309353    34.77610077
 H     65  61  42     1.125433249909   114.59139708   147.39762586
 C     45  35  31     4.617336894791   151.18157409    82.55543855
 C     76  45  35     1.494556790490     6.71732274    11.96100841
 C     77  76  45     1.530392106618   107.82620597   179.98060952
 C     78  77  76     1.552353052627   105.45544125     9.82900737
 C     79  78  77     1.537335357038   109.29571683     4.42610599
 H     76  45  35     1.155897919368   104.73830082   231.77141069
 H     76  45  35     1.091512711790   112.73548407   117.90921499
 H     77  76  82     1.100409014867   106.19508780   337.17714908
 H     77  76  82     1.124677731619   106.17321368   224.70270183
 H     78  77  76     1.091879114188   110.14541145   256.60217735
 H     78  77  76     1.076754382392   119.09558815   134.70711536
 H     79  78  77     1.113283432015   111.02718006   241.54253758
 H     79  78  77     1.106842355532   112.90735932   126.06734071
 H     80  79  78     1.114899098573   111.33218410   219.33588374
 H     80  79  78     1.097178198836   107.71704675   102.69917383

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.845716743775     0.00000000     0.00000000
 C      2   1   0     2.883984599175   103.33076527     0.00000000
 C      3   2   1     2.966930212007   107.73791635     9.82437719
 C      4   3   2     2.843205853672   110.66161312     2.40528450
 H      1   2   3     2.030642409499   114.57203841   216.05489167
 H      1   2   3     2.101592972096   105.20376520   102.61895882
 H      2   1   3     2.088895438726   114.83332851   232.28826980
 H      2   1   3     2.084017534528   103.97285403   115.82468031
 H      3   2   1     2.082731976739   104.53372065   257.25555219
 H      3   2   1     2.164623340079   113.90909256   142.40525701
 H      4   3   2     2.042478389331   110.92299599   248.31108151
 H      4   3   2     1.976006659721   118.70435540   124.23837358
 H      5   4   3     2.029235050821   111.71239199   222.41976075
 H      5   4   3     2.028354955775   110.11936708    94.45331471
 C     11   3   2     6.466371128119   119.21456931    92.95043846
 C     16  11   3     2.922728905413    91.37179532   351.66413647
 C     17  16  11     2.918632919702   107.30870425    79.41205966
 C     18  17  16     2.809851829133   109.12762833     7.97493485
 C     19  18  17     2.858987646153   106.65120336   352.54498047
 H     16  11   3     2.141402434924   145.85329243   216.78829096
 H     16  11   3     2.115902648166    37.42529612   229.32116109
 H     17  16  11     2.062746659711   112.83228709   322.38726246
 H     17  16  11     2.006049100126   117.19669276   198.47196748
 H     18  17  16     2.060234863808   109.00353717   250.69737302
 H     18  17  16     2.018471674355   115.87332597   130.21281030
 H     19  18  17     2.020681954768   114.73617899   233.66571562
 H     19  18  17     2.135808571415   112.03529986   107.47243526
 H     20  19  18     2.064650121654   112.39654523   232.35356725
 H     20  19  18     2.083160584151   106.03213520   119.80885188
 C      7   1   2     7.544268610322   146.77395259   297.75298447
 C     31   7   1     2.860985454072    70.65457207    27.88195142
 C     32  31   7     2.934982565237   109.35252083   169.07297577
 C     33  32  31     2.932487219463   102.85937072    11.64398177
 C     31   7   1     2.802980521013   171.72137322   297.60798072
 H     31   7   1     2.100488189932    54.63591402   261.28626741
 H     31   7   1     2.110664211659    81.03958622   139.16053969
 H     32  31   7     2.110241190468   120.02278597    36.26058205
 H     32  31   7     1.979888354975   101.24805749   280.41783906
 H     33  32  31     2.061274598855   111.52194600   248.01014223
 H     33  32  31     1.975735559179   108.00792135   133.85053242
 H     34  33  32     2.097000064404   105.93246144   245.00082036
 H     34  33  32     2.246311342826   102.70528428   129.08224914
 H     35  31  36     2.039241288052   109.72415326   249.29916318
 H     35  31  36     2.006138105565   108.93248100    15.45740013
 C     24  17  16     7.674568468789   120.80128048   132.07171437
 C     46  24  17     2.806036513040   150.42225184     7.83652047
 C     47  46  24     3.052010089108   110.49337126    39.45283311
 C     48  47  46     2.943608632151   102.08721549   347.75295722
 C     49  48  47     2.898805396185   110.15199076     2.69156111
 H     46  24  17     2.017763873272    96.91652944   159.18007247
 H     46  24  17     2.175976769062    72.71847958   265.12255877
 H     47  46  24     2.116240166536   105.88707030   278.60461969
 H     47  46  24     2.084702841201   104.29247581   161.46808371
 H     48  47  46     1.969036596875   116.50463676   221.44037784
 H     48  47  46     2.087014089851   109.41823404   102.68465637
 H     49  48  47     2.058327318809   109.02925562   237.69338947
 H     49  48  47     2.168579100643   112.89382211   120.54266854
 H     50  49  48     1.936854056638   112.10731633   244.86563017
 H     50  49  48     2.045623084633   114.02271195   128.55276651
 C     42  34  33     6.974420821416   151.13241335   163.92006866
 C     61  42  34     2.971320187460   109.54594868   121.01121783
 C     62  61  42     2.893811863196   107.39917537    65.01830574
 C     63  62  61     3.054232412652   105.67029862    14.30781905
 C     61  42  34     2.859549670706    83.06528535   226.94104714
 H     61  42  34     2.064390662008   134.23863220   338.76484585
 H     61  42  34     2.017144343591    32.55378973    24.29727380
 H     62  61  42     2.020240092141   100.68625572   304.22972623
 H     62  61  42     2.071901800202   111.75297251   185.77871422
 H     63  62  61     2.132378223439   109.03251949   254.73149654
 H     63  62  61     2.098021579476   117.23310002   136.81230956
 H     64  63  62     2.075690187641   111.03099639   236.47138689
 H     64  63  62     2.039766572384   110.77527455   123.10165372
 H     65  61  42     2.064736600957   107.96309353    34.77610077
 H     65  61  42     2.126760624336   114.59139708   147.39762586
 C     45  35  31     8.725502199206   151.18157409    82.55543855
 C     76  45  35     2.824303025619     6.71732274    11.96100841
 C     77  76  45     2.892021959024   107.82620597   179.98060952
 C     78  77  76     2.933522132621   105.45544125     9.82900737
 C     79  78  77     2.905142800796   109.29571683     4.42610599
 H     76  45  35     2.184330506376   104.73830082   231.77141069
 H     76  45  35     2.062660096978   112.73548407   117.90921499
 H     77  76  82     2.079471673396   106.19508780   337.17714908
 H     77  76  82     2.125332901680   106.17321368   224.70270183
 H     78  77  76     2.063352497164   110.14541145   256.60217735
 H     78  77  76     2.034770896220   119.09558815   134.70711536
 H     79  78  77     2.103800795941   111.02718006   241.54253758
 H     79  78  77     2.091628925380   112.90735932   126.06734071
 H     80  79  78     2.106853963260   111.33218410   219.33588374
 H     80  79  78     2.073366315908   107.71704675   102.69917383

---------------------
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 (  1.0 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     84692
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    153483
          la=0 lb=0:  29743 shell pairs
          la=1 lb=0:  26724 shell pairs
          la=1 lb=1:   6075 shell pairs
          la=2 lb=0:   9778 shell pairs
          la=2 lb=1:   4360 shell pairs
          la=2 lb=2:    812 shell pairs
          la=3 lb=0:   4438 shell pairs
          la=3 lb=1:   1943 shell pairs
          la=3 lb=2:    674 shell pairs
          la=3 lb=3:    145 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=   2988.512774533841 Eh

SHARK setup successfully completed in   3.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.6 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2988.5127745338 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.370e-05
Time for diagonalization                   ...    0.279 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.254 sec
Total time needed                          ...    0.545 sec

Time for model grid setup =    1.029 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.4 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.4 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.6 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                  ...    46737
Total number of batches                      ...      786
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                  ...    95054
Total number of batches                      ...     1529
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                  ...   204768
Total number of batches                      ...     3248
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2275
UseSFitting                                  ... on

Time for X-Grid setup             =    5.444 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4098793873   0.000000000000 0.03330791  0.00042521  0.2275349 0.7000
  1  -1170.0564970298  -0.646617642500 0.02663631  0.00034023  0.1635891 0.7000
                               ***Turning on DIIS***
  2  -1170.4375691627  -0.381072132855 0.01942816  0.00022625  0.1211132 0.7000
  3  -1174.8301930917  -4.392623928984 0.04781933  0.00049107  0.0890863 0.0000
  4  -1170.9894588842   3.840734207493 0.00536073  0.00009322  0.0080408 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  -1171.24588230  -0.2564234163  0.000919  0.000919  0.002577  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21661788   0.0292644180  0.000321  0.000419  0.002601  0.000038
  7  -1171.21675019  -0.0001323046  0.000133  0.000282  0.000986  0.000014
  8  -1171.21677070  -0.0000205166  0.000042  0.000042  0.000293  0.000004
  9  -1171.21677192  -0.0000012126  0.000011  0.000011  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.526196599 Eh
New exchange energy                            =   -177.526168277 Eh
Exchange energy change after final integration =      0.000028321 Eh
Total energy after final integration           =  -1171.216743570 Eh
Final COS-X integration done in                =    44.828 sec

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

Total Energy       :        -1171.21674357 Eh          -31870.42785 eV

Components:
Nuclear Repulsion  :         2988.51277453 Eh           81321.56690 eV
Electronic Energy  :        -4159.72951810 Eh         -113191.99476 eV
One Electron Energy:        -7529.73493333 Eh         -204894.50417 eV
Two Electron Energy:         3370.00541523 Eh           91702.50941 eV
Max COSX asymmetry :            0.00000517 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.79076589 Eh          -63723.36637 eV
Kinetic Energy     :         1170.57402232 Eh           31852.93852 eV
Virial Ratio       :            2.00054907


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

  Last Energy change         ...    2.5262e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0520e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2006e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.3945e-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     -11.224970      -305.4469 
   1   2.0000     -11.222245      -305.3728 
   2   2.0000     -11.221956      -305.3650 
   3   2.0000     -11.217473      -305.2430 
   4   2.0000     -11.216556      -305.2180 
   5   2.0000     -11.216420      -305.2143 
   6   2.0000     -11.216073      -305.2049 
   7   2.0000     -11.214863      -305.1719 
   8   2.0000     -11.214611      -305.1651 
   9   2.0000     -11.214183      -305.1534 
  10   2.0000     -11.213504      -305.1350 
  11   2.0000     -11.213473      -305.1341 
  12   2.0000     -11.213063      -305.1230 
  13   2.0000     -11.212561      -305.1093 
  14   2.0000     -11.212287      -305.1018 
  15   2.0000     -11.209496      -305.0259 
  16   2.0000     -11.208576      -305.0009 
  17   2.0000     -11.207837      -304.9807 
  18   2.0000     -11.207241      -304.9645 
  19   2.0000     -11.206723      -304.9504 
  20   2.0000     -11.205712      -304.9229 
  21   2.0000     -11.205163      -304.9080 
  22   2.0000     -11.204941      -304.9020 
  23   2.0000     -11.202878      -304.8458 
  24   2.0000     -11.201350      -304.8042 
  25   2.0000     -11.200830      -304.7901 
  26   2.0000     -11.200738      -304.7876 
  27   2.0000     -11.200147      -304.7715 
  28   2.0000     -11.197809      -304.7079 
  29   2.0000     -11.197036      -304.6868 
  30   2.0000      -1.115429       -30.3524 
  31   2.0000      -1.114387       -30.3240 
  32   2.0000      -1.113810       -30.3083 
  33   2.0000      -1.112785       -30.2804 
  34   2.0000      -1.104335       -30.0505 
  35   2.0000      -1.098856       -29.9014 
  36   2.0000      -0.977987       -26.6124 
  37   2.0000      -0.971231       -26.4285 
  38   2.0000      -0.965300       -26.2671 
  39   2.0000      -0.963100       -26.2073 
  40   2.0000      -0.962659       -26.1953 
  41   2.0000      -0.962128       -26.1808 
  42   2.0000      -0.959425       -26.1073 
  43   2.0000      -0.958400       -26.0794 
  44   2.0000      -0.953635       -25.9497 
  45   2.0000      -0.951832       -25.9007 
  46   2.0000      -0.951333       -25.8871 
  47   2.0000      -0.948546       -25.8113 
  48   2.0000      -0.780700       -21.2439 
  49   2.0000      -0.776074       -21.1181 
  50   2.0000      -0.774440       -21.0736 
  51   2.0000      -0.774196       -21.0669 
  52   2.0000      -0.772046       -21.0084 
  53   2.0000      -0.768750       -20.9187 
  54   2.0000      -0.765782       -20.8380 
  55   2.0000      -0.765440       -20.8287 
  56   2.0000      -0.762880       -20.7590 
  57   2.0000      -0.760962       -20.7068 
  58   2.0000      -0.758753       -20.6467 
  59   2.0000      -0.754058       -20.5190 
  60   2.0000      -0.663483       -18.0543 
  61   2.0000      -0.661319       -17.9954 
  62   2.0000      -0.658084       -17.9074 
  63   2.0000      -0.651741       -17.7348 
  64   2.0000      -0.649863       -17.6837 
  65   2.0000      -0.647647       -17.6234 
  66   2.0000      -0.643878       -17.5208 
  67   2.0000      -0.641910       -17.4673 
  68   2.0000      -0.640323       -17.4241 
  69   2.0000      -0.635852       -17.3024 
  70   2.0000      -0.634614       -17.2687 
  71   2.0000      -0.631501       -17.1840 
  72   2.0000      -0.583227       -15.8704 
  73   2.0000      -0.581876       -15.8337 
  74   2.0000      -0.573186       -15.5972 
  75   2.0000      -0.571274       -15.5452 
  76   2.0000      -0.570800       -15.5323 
  77   2.0000      -0.568596       -15.4723 
  78   2.0000      -0.567378       -15.4391 
  79   2.0000      -0.566955       -15.4276 
  80   2.0000      -0.564632       -15.3644 
  81   2.0000      -0.564378       -15.3575 
  82   2.0000      -0.561501       -15.2792 
  83   2.0000      -0.560053       -15.2398 
  84   2.0000      -0.496275       -13.5043 
  85   2.0000      -0.492107       -13.3909 
  86   2.0000      -0.490406       -13.3446 
  87   2.0000      -0.489581       -13.3222 
  88   2.0000      -0.487615       -13.2687 
  89   2.0000      -0.483895       -13.1675 
  90   2.0000      -0.482197       -13.1212 
  91   2.0000      -0.478897       -13.0315 
  92   2.0000      -0.478185       -13.0121 
  93   2.0000      -0.475365       -12.9353 
  94   2.0000      -0.474682       -12.9168 
  95   2.0000      -0.474324       -12.9070 
  96   2.0000      -0.471945       -12.8423 
  97   2.0000      -0.469190       -12.7673 
  98   2.0000      -0.468424       -12.7465 
  99   2.0000      -0.466368       -12.6905 
 100   2.0000      -0.464333       -12.6352 
 101   2.0000      -0.462992       -12.5987 
 102   2.0000      -0.457352       -12.4452 
 103   2.0000      -0.454500       -12.3676 
 104   2.0000      -0.453752       -12.3472 
 105   2.0000      -0.452468       -12.3123 
 106   2.0000      -0.452204       -12.3051 
 107   2.0000      -0.449684       -12.2365 
 108   2.0000      -0.445242       -12.1156 
 109   2.0000      -0.444606       -12.0983 
 110   2.0000      -0.441959       -12.0263 
 111   2.0000      -0.440348       -11.9825 
 112   2.0000      -0.439891       -11.9700 
 113   2.0000      -0.439258       -11.9528 
 114   2.0000      -0.438435       -11.9304 
 115   2.0000      -0.435899       -11.8614 
 116   2.0000      -0.431575       -11.7437 
 117   2.0000      -0.430540       -11.7156 
 118   2.0000      -0.427366       -11.6292 
 119   2.0000      -0.426022       -11.5927 
 120   0.0000       0.100965         2.7474 
 121   0.0000       0.110545         3.0081 
 122   0.0000       0.125581         3.4172 
 123   0.0000       0.128867         3.5067 
 124   0.0000       0.135273         3.6810 
 125   0.0000       0.144103         3.9212 
 126   0.0000       0.145388         3.9562 
 127   0.0000       0.149014         4.0549 
 128   0.0000       0.149677         4.0729 
 129   0.0000       0.156129         4.2485 
 130   0.0000       0.157869         4.2958 
 131   0.0000       0.162026         4.4090 
 132   0.0000       0.168075         4.5736 
 133   0.0000       0.168698         4.5905 
 134   0.0000       0.173339         4.7168 
 135   0.0000       0.176941         4.8148 
 136   0.0000       0.180800         4.9198 
 137   0.0000       0.183087         4.9821 
 138   0.0000       0.185748         5.0545 
 139   0.0000       0.188572         5.1313 
 140   0.0000       0.188699         5.1348 
 141   0.0000       0.192065         5.2264 
 142   0.0000       0.194913         5.3038 
 143   0.0000       0.196238         5.3399 
 144   0.0000       0.199097         5.4177 
 145   0.0000       0.199828         5.4376 
 146   0.0000       0.201869         5.4931 
 147   0.0000       0.206127         5.6090 
 148   0.0000       0.209589         5.7032 
 149   0.0000       0.212811         5.7909 
 150   0.0000       0.214826         5.8457 
 151   0.0000       0.215307         5.8588 
 152   0.0000       0.220656         6.0044 
 153   0.0000       0.223486         6.0814 
 154   0.0000       0.225234         6.1289 
 155   0.0000       0.228442         6.2162 
 156   0.0000       0.232884         6.3371 
 157   0.0000       0.239467         6.5162 
 158   0.0000       0.241305         6.5663 
 159   0.0000       0.243788         6.6338 
 160   0.0000       0.245384         6.6772 
 161   0.0000       0.250055         6.8043 
 162   0.0000       0.253636         6.9018 
 163   0.0000       0.257564         7.0087 
 164   0.0000       0.259333         7.0568 
 165   0.0000       0.262372         7.1395 
 166   0.0000       0.264633         7.2010 
 167   0.0000       0.268412         7.3039 
 168   0.0000       0.270907         7.3717 
 169   0.0000       0.273567         7.4441 
 170   0.0000       0.274331         7.4649 
 171   0.0000       0.276845         7.5333 
 172   0.0000       0.277838         7.5603 
 173   0.0000       0.278630         7.5819 
 174   0.0000       0.281977         7.6730 
 175   0.0000       0.286411         7.7936 
 176   0.0000       0.287182         7.8146 
 177   0.0000       0.288740         7.8570 
 178   0.0000       0.289779         7.8853 
 179   0.0000       0.293448         7.9851 
 180   0.0000       0.296949         8.0804 
 181   0.0000       0.299095         8.1388 
 182   0.0000       0.300432         8.1752 
 183   0.0000       0.302908         8.2426 
 184   0.0000       0.305277         8.3070 
 185   0.0000       0.310023         8.4362 
 186   0.0000       0.314222         8.5504 
 187   0.0000       0.315426         8.5832 
 188   0.0000       0.318389         8.6638 
 189   0.0000       0.320745         8.7279 
 190   0.0000       0.322497         8.7756 
 191   0.0000       0.327045         8.8994 
 192   0.0000       0.329118         8.9558 
 193   0.0000       0.331580         9.0227 
 194   0.0000       0.334489         9.1019 
 195   0.0000       0.339410         9.2358 
 196   0.0000       0.341969         9.3054 
 197   0.0000       0.345260         9.3950 
 198   0.0000       0.346599         9.4314 
 199   0.0000       0.349147         9.5008 
 200   0.0000       0.350796         9.5456 
 201   0.0000       0.352559         9.5936 
 202   0.0000       0.356699         9.7063 
 203   0.0000       0.360285         9.8039 
 204   0.0000       0.363204         9.8833 
 205   0.0000       0.364540         9.9196 
 206   0.0000       0.367609        10.0031 
 207   0.0000       0.371546        10.1103 
 208   0.0000       0.374552        10.1921 
 209   0.0000       0.378791        10.3074 
 210   0.0000       0.380780        10.3616 
 211   0.0000       0.384757        10.4698 
 212   0.0000       0.386932        10.5290 
 213   0.0000       0.389859        10.6086 
 214   0.0000       0.393323        10.7029 
 215   0.0000       0.393591        10.7101 
 216   0.0000       0.396499        10.7893 
 217   0.0000       0.398725        10.8499 
 218   0.0000       0.403657        10.9841 
 219   0.0000       0.410458        11.1691 
 220   0.0000       0.415394        11.3034 
 221   0.0000       0.416273        11.3274 
 222   0.0000       0.418253        11.3812 
 223   0.0000       0.419940        11.4271 
 224   0.0000       0.424425        11.5492 
 225   0.0000       0.427879        11.6432 
 226   0.0000       0.429432        11.6854 
 227   0.0000       0.432608        11.7719 
 228   0.0000       0.437213        11.8972 
 229   0.0000       0.442289        12.0353 
 230   0.0000       0.445840        12.1319 
 231   0.0000       0.451825        12.2948 
 232   0.0000       0.456391        12.4190 
 233   0.0000       0.459352        12.4996 
 234   0.0000       0.461663        12.5625 
 235   0.0000       0.464972        12.6525 
 236   0.0000       0.470971        12.8158 
 237   0.0000       0.473516        12.8850 
 238   0.0000       0.477812        13.0019 
 239   0.0000       0.483439        13.1551 
 240   0.0000       0.485413        13.2087 
 241   0.0000       0.491011        13.3611 
 242   0.0000       0.496386        13.5074 
 243   0.0000       0.499319        13.5872 
 244   0.0000       0.500428        13.6173 
 245   0.0000       0.510310        13.8862 
 246   0.0000       0.512085        13.9345 
 247   0.0000       0.514144        13.9906 
 248   0.0000       0.518760        14.1162 
 249   0.0000       0.520900        14.1744 
 250   0.0000       0.521871        14.2008 
 251   0.0000       0.526283        14.3209 
 252   0.0000       0.529732        14.4147 
 253   0.0000       0.532975        14.5030 
 254   0.0000       0.535958        14.5842 
 255   0.0000       0.542397        14.7594 
 256   0.0000       0.543793        14.7974 
 257   0.0000       0.547630        14.9018 
 258   0.0000       0.549338        14.9482 
 259   0.0000       0.551786        15.0149 
 260   0.0000       0.554254        15.0820 
 261   0.0000       0.557371        15.1668 
 262   0.0000       0.558840        15.2068 
 263   0.0000       0.560343        15.2477 
 264   0.0000       0.560965        15.2646 
 265   0.0000       0.563696        15.3390 
 266   0.0000       0.566176        15.4064 
 267   0.0000       0.569354        15.4929 
 268   0.0000       0.572705        15.5841 
 269   0.0000       0.574058        15.6209 
 270   0.0000       0.576486        15.6870 
 271   0.0000       0.577190        15.7061 
 272   0.0000       0.580271        15.7900 
 273   0.0000       0.582166        15.8415 
 274   0.0000       0.585216        15.9245 
 275   0.0000       0.586577        15.9616 
 276   0.0000       0.589524        16.0418 
 277   0.0000       0.591246        16.0886 
 278   0.0000       0.592431        16.1209 
 279   0.0000       0.593881        16.1603 
 280   0.0000       0.594812        16.1857 
 281   0.0000       0.598866        16.2960 
 282   0.0000       0.599599        16.3159 
 283   0.0000       0.600790        16.3483 
 284   0.0000       0.602228        16.3875 
 285   0.0000       0.604221        16.4417 
 286   0.0000       0.605145        16.4668 
 287   0.0000       0.608653        16.5623 
 288   0.0000       0.609519        16.5859 
 289   0.0000       0.610721        16.6186 
 290   0.0000       0.614225        16.7139 
 291   0.0000       0.614606        16.7243 
 292   0.0000       0.615067        16.7368 
 293   0.0000       0.615200        16.7404 
 294   0.0000       0.619381        16.8542 
 295   0.0000       0.621948        16.9241 
 296   0.0000       0.622759        16.9461 
 297   0.0000       0.625139        17.0109 
 298   0.0000       0.625920        17.0321 
 299   0.0000       0.628897        17.1132 
 300   0.0000       0.633011        17.2251 
 301   0.0000       0.636160        17.3108 
 302   0.0000       0.636587        17.3224 
 303   0.0000       0.637942        17.3593 
 304   0.0000       0.644374        17.5343 
 305   0.0000       0.647519        17.6199 
 306   0.0000       0.648026        17.6337 
 307   0.0000       0.651380        17.7249 
 308   0.0000       0.654854        17.8195 
 309   0.0000       0.655393        17.8341 
 310   0.0000       0.658340        17.9143 
 311   0.0000       0.661587        18.0027 
 312   0.0000       0.663854        18.0644 
 313   0.0000       0.665196        18.1009 
 314   0.0000       0.669247        18.2111 
 315   0.0000       0.672209        18.2917 
 316   0.0000       0.675565        18.3831 
 317   0.0000       0.678100        18.4520 
 318   0.0000       0.680262        18.5109 
 319   0.0000       0.682055        18.5597 
 320   0.0000       0.686554        18.6821 
 321   0.0000       0.689845        18.7716 
 322   0.0000       0.692578        18.8460 
 323   0.0000       0.693979        18.8841 
 324   0.0000       0.700334        19.0570 
 325   0.0000       0.700946        19.0737 
 326   0.0000       0.705201        19.1895 
 327   0.0000       0.706487        19.2245 
 328   0.0000       0.708815        19.2878 
 329   0.0000       0.710910        19.3448 
 330   0.0000       0.714399        19.4398 
 331   0.0000       0.715213        19.4619 
 332   0.0000       0.718005        19.5379 
 333   0.0000       0.720428        19.6038 
 334   0.0000       0.721648        19.6370 
 335   0.0000       0.724081        19.7033 
 336   0.0000       0.726746        19.7758 
 337   0.0000       0.730878        19.8882 
 338   0.0000       0.734323        19.9819 
 339   0.0000       0.737501        20.0684 
 340   0.0000       0.738761        20.1027 
 341   0.0000       0.744094        20.2478 
 342   0.0000       0.747971        20.3533 
 343   0.0000       0.749900        20.4058 
 344   0.0000       0.752505        20.4767 
 345   0.0000       0.757400        20.6099 
 346   0.0000       0.759433        20.6652 
 347   0.0000       0.761765        20.7287 
 348   0.0000       0.764522        20.8037 
 349   0.0000       0.767114        20.8742 
 350   0.0000       0.772557        21.0223 
 351   0.0000       0.775641        21.1063 
 352   0.0000       0.776686        21.1347 
 353   0.0000       0.784724        21.3534 
 354   0.0000       0.788245        21.4492 
 355   0.0000       0.792379        21.5617 
 356   0.0000       0.799705        21.7611 
 357   0.0000       0.803257        21.8577 
 358   0.0000       0.805116        21.9083 
 359   0.0000       0.814588        22.1661 
 360   0.0000       0.816522        22.2187 
 361   0.0000       0.824815        22.4444 
 362   0.0000       0.826657        22.4945 
 363   0.0000       0.833638        22.6844 
 364   0.0000       0.838846        22.8261 
 365   0.0000       0.841237        22.8912 
 366   0.0000       0.842844        22.9349 
 367   0.0000       0.851977        23.1835 
 368   0.0000       0.855642        23.2832 
 369   0.0000       0.863245        23.4901 
 370   0.0000       0.866744        23.5853 
 371   0.0000       0.868495        23.6329 
 372   0.0000       0.871627        23.7182 
 373   0.0000       0.873625        23.7725 
 374   0.0000       0.878731        23.9115 
 375   0.0000       0.881024        23.9739 
 376   0.0000       0.885332        24.0911 
 377   0.0000       0.889367        24.2009 
 378   0.0000       0.895979        24.3808 
 379   0.0000       0.903696        24.5908 
 380   0.0000       0.906542        24.6683 
 381   0.0000       0.914140        24.8750 
 382   0.0000       0.918890        25.0043 
 383   0.0000       0.925298        25.1786 
 384   0.0000       0.929536        25.2940 
 385   0.0000       0.932474        25.3739 
 386   0.0000       0.947626        25.7862 
 387   0.0000       0.950845        25.8738 
 388   0.0000       0.954297        25.9677 
 389   0.0000       0.961702        26.1692 
 390   0.0000       0.972171        26.4541 
 391   0.0000       0.977188        26.5906 
 392   0.0000       0.993708        27.0402 
 393   0.0000       1.000113        27.2145 
 394   0.0000       1.014055        27.5938 
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 989   0.0000       3.693986       100.5185 
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 998   0.0000       3.732031       101.5537 
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 1003   0.0000       3.743495       101.8657 
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 1007   0.0000       3.761313       102.3505 
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 1028   0.0000       3.851858       104.8144 
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 1055   0.0000       4.009230       109.0967 
 1056   0.0000       4.012204       109.1776 
 1057   0.0000       4.022355       109.4538 
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 1064   0.0000       4.053576       110.3034 
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 1066   0.0000       4.067636       110.6860 
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 1068   0.0000       4.076773       110.9346 
 1069   0.0000       4.080156       111.0267 
 1070   0.0000       4.083246       111.1108 
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 1073   0.0000       4.116236       112.0085 
 1074   0.0000       4.141369       112.6924 
 1075   0.0000       4.142441       112.7216 
 1076   0.0000       4.156637       113.1079 
 1077   0.0000       4.156807       113.1125 
 1078   0.0000       4.160240       113.2059 
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 1080   0.0000       4.165595       113.3516 
 1081   0.0000       4.177772       113.6829 
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 1083   0.0000       4.184526       113.8667 
 1084   0.0000       4.189501       114.0021 
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 1086   0.0000       4.205680       114.4424 
 1087   0.0000       4.208768       114.5264 
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 1089   0.0000       4.211967       114.6134 
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 1091   0.0000       4.220869       114.8557 
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 1096   0.0000       4.242734       115.4507 
 1097   0.0000       4.246673       115.5578 
 1098   0.0000       4.250291       115.6563 
 1099   0.0000       4.252919       115.7278 
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 1106   0.0000       4.278071       116.4122 
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 1111   0.0000       4.301517       117.0502 
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 1119   0.0000       4.338854       118.0662 
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 1123   0.0000       4.363833       118.7459 
 1124   0.0000       4.368681       118.8779 
 1125   0.0000       4.371028       118.9417 
 1126   0.0000       4.381707       119.2323 
 1127   0.0000       4.385393       119.3326 
 1128   0.0000       4.388313       119.4121 
 1129   0.0000       4.393512       119.5535 
 1130   0.0000       4.404513       119.8529 
 1131   0.0000       4.406439       119.9053 
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 1133   0.0000       4.422050       120.3301 
 1134   0.0000       4.426695       120.4565 
 1135   0.0000       4.440824       120.8410 
 1136   0.0000       4.447313       121.0175 
 1137   0.0000       4.452333       121.1541 
 1138   0.0000       4.464772       121.4926 
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 1140   0.0000       4.482356       121.9711 
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 1147   0.0000       4.532456       123.3344 
 1148   0.0000       4.538072       123.4872 
 1149   0.0000       4.538926       123.5105 
 1150   0.0000       4.545090       123.6782 
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 1159   0.0000       4.593171       124.9865 
 1160   0.0000       4.596698       125.0825 
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 1178   0.0000       4.724450       128.5588 
 1179   0.0000       4.731220       128.7430 
 1180   0.0000       4.749215       129.2327 
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 1183   0.0000       4.755052       129.3915 
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 1185   0.0000       4.766625       129.7065 
 1186   0.0000       4.777342       129.9981 
 1187   0.0000       4.779333       130.0523 
 1188   0.0000       4.782954       130.1508 
 1189   0.0000       4.811135       130.9176 
 1190   0.0000       4.811640       130.9314 
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 1193   0.0000       4.829225       131.4099 
 1194   0.0000       4.838521       131.6629 
 1195   0.0000       4.844287       131.8197 
 1196   0.0000       4.851625       132.0194 
 1197   0.0000       4.856948       132.1643 
 1198   0.0000       4.866130       132.4141 
 1199   0.0000       4.878555       132.7522 
 1200   0.0000       4.886704       132.9740 
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 1203   0.0000       4.906385       133.5095 
 1204   0.0000       4.932444       134.2186 
 1205   0.0000       4.945192       134.5655 
 1206   0.0000       4.968033       135.1870 
 1207   0.0000       4.972064       135.2967 
 1208   0.0000       4.973242       135.3288 
 1209   0.0000       5.007648       136.2650 
 1210   0.0000       5.012561       136.3987 
 1211   0.0000       5.027123       136.7950 
 1212   0.0000       5.050584       137.4334 
 1213   0.0000       5.059117       137.6656 
 1214   0.0000       5.064818       137.8207 
 1215   0.0000       5.073591       138.0594 
 1216   0.0000       5.108547       139.0106 
 1217   0.0000       5.115805       139.2081 
 1218   0.0000       5.126501       139.4992 
 1219   0.0000       5.133350       139.6856 
 1220   0.0000       5.137599       139.8012 
 1221   0.0000       5.158719       140.3759 
 1222   0.0000       5.165188       140.5519 
 1223   0.0000       5.195630       141.3803 
 1224   0.0000       5.202272       141.5610 
 1225   0.0000       5.207864       141.7132 
 1226   0.0000       5.211706       141.8177 
 1227   0.0000       5.216793       141.9562 
 1228   0.0000       5.227226       142.2400 
 1229   0.0000       5.227777       142.2550 
 1230   0.0000       5.238708       142.5525 
 1231   0.0000       5.249598       142.8488 
 1232   0.0000       5.257025       143.0509 
 1233   0.0000       5.257754       143.0708 
 1234   0.0000       5.264041       143.2418 
 1235   0.0000       5.265901       143.2925 
 1236   0.0000       5.279521       143.6631 
 1237   0.0000       5.282455       143.7429 
 1238   0.0000       5.291785       143.9968 
 1239   0.0000       5.296572       144.1270 
 1240   0.0000       5.301910       144.2723 
 1241   0.0000       5.309498       144.4788 
 1242   0.0000       5.312097       144.5495 
 1243   0.0000       5.335618       145.1895 
 1244   0.0000       5.344590       145.4337 
 1245   0.0000       5.349481       145.5668 
 1246   0.0000       5.351594       145.6243 
 1247   0.0000       5.356755       145.7647 
 1248   0.0000       5.392962       146.7500 
 1249   0.0000       5.403937       147.0486 
 1250   0.0000       5.410051       147.2150 
 1251   0.0000       5.413590       147.3113 
 1252   0.0000       5.416116       147.3800 
 1253   0.0000       5.417488       147.4173 
 1254   0.0000       5.433608       147.8560 
 1255   0.0000       5.439137       148.0064 
 1256   0.0000       5.470227       148.8524 
 1257   0.0000       5.494031       149.5002 
 1258   0.0000       5.504058       149.7730 
 1259   0.0000       5.523617       150.3053 
 1260   0.0000      23.276020       633.3727 
 1261   0.0000      23.289754       633.7464 
 1262   0.0000      23.295032       633.8900 
 1263   0.0000      23.334210       634.9561 
 1264   0.0000      23.373428       636.0233 
 1265   0.0000      23.384579       636.3267 
 1266   0.0000      23.517645       639.9476 
 1267   0.0000      23.575944       641.5340 
 1268   0.0000      23.581271       641.6790 
 1269   0.0000      23.584910       641.7780 
 1270   0.0000      23.590921       641.9416 
 1271   0.0000      23.594900       642.0499 
 1272   0.0000      23.599604       642.1779 
 1273   0.0000      23.615039       642.5979 
 1274   0.0000      23.629360       642.9876 
 1275   0.0000      23.633801       643.1084 
 1276   0.0000      23.645433       643.4249 
 1277   0.0000      23.651645       643.5940 
 1278   0.0000      23.655591       643.7014 
 1279   0.0000      23.663894       643.9273 
 1280   0.0000      23.678554       644.3262 
 1281   0.0000      23.692203       644.6976 
 1282   0.0000      23.714235       645.2971 
 1283   0.0000      23.716404       645.3562 
 1284   0.0000      23.725924       645.6152 
 1285   0.0000      23.749649       646.2608 
 1286   0.0000      23.768618       646.7770 
 1287   0.0000      23.791723       647.4057 
 1288   0.0000      23.827161       648.3700 
 1289   0.0000      23.834482       648.5692 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.194794
   1 C :   -0.149469
   2 C :   -0.145647
   3 C :   -0.163805
   4 C :   -0.128482
   5 H :    0.083977
   6 H :    0.072261
   7 H :    0.093482
   8 H :    0.072091
   9 H :    0.033180
  10 H :    0.103113
  11 H :    0.071235
  12 H :    0.090167
  13 H :    0.094987
  14 H :    0.063762
  15 C :   -0.136029
  16 C :   -0.182314
  17 C :   -0.138046
  18 C :   -0.147999
  19 C :   -0.174333
  20 H :    0.091698
  21 H :    0.082598
  22 H :    0.070115
  23 H :    0.090735
  24 H :    0.053521
  25 H :    0.081851
  26 H :    0.081169
  27 H :    0.074359
  28 H :    0.085057
  29 H :    0.072125
  30 C :   -0.147364
  31 C :   -0.187774
  32 C :   -0.241002
  33 C :   -0.140622
  34 C :   -0.128232
  35 H :    0.086103
  36 H :    0.069845
  37 H :    0.092836
  38 H :    0.063864
  39 H :    0.086165
  40 H :    0.095639
  41 H :    0.082757
  42 H :    0.093933
  43 H :    0.083998
  44 H :    0.090440
  45 C :   -0.155607
  46 C :   -0.155957
  47 C :   -0.158709
  48 C :   -0.172510
  49 C :   -0.157492
  50 H :    0.084423
  51 H :    0.074055
  52 H :    0.082595
  53 H :    0.079886
  54 H :    0.099966
  55 H :    0.080727
  56 H :    0.085038
  57 H :    0.066521
  58 H :    0.073108
  59 H :    0.075842
  60 C :   -0.134730
  61 C :   -0.150318
  62 C :   -0.189098
  63 C :   -0.183387
  64 C :   -0.190981
  65 H :    0.080120
  66 H :    0.084056
  67 H :    0.080688
  68 H :    0.084845
  69 H :    0.083221
  70 H :    0.093874
  71 H :    0.085976
  72 H :    0.087724
  73 H :    0.075906
  74 H :    0.092074
  75 C :   -0.144309
  76 C :   -0.183920
  77 C :   -0.156728
  78 C :   -0.170990
  79 C :   -0.165867
  80 H :    0.074464
  81 H :    0.084929
  82 H :    0.091374
  83 H :    0.082226
  84 H :    0.077725
  85 H :    0.077808
  86 H :    0.081407
  87 H :    0.081771
  88 H :    0.089132
  89 H :    0.077971
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.249407
   1 C :   -0.256131
   2 C :   -0.233853
   3 C :   -0.241318
   4 C :   -0.231530
   5 H :    0.114772
   6 H :    0.123348
   7 H :    0.122363
   8 H :    0.125724
   9 H :    0.126641
  10 H :    0.126210
  11 H :    0.123959
  12 H :    0.113178
  13 H :    0.118817
  14 H :    0.121544
  15 C :   -0.236875
  16 C :   -0.231826
  17 C :   -0.250246
  18 C :   -0.253407
  19 C :   -0.254793
  20 H :    0.127409
  21 H :    0.124447
  22 H :    0.120394
  23 H :    0.115613
  24 H :    0.126104
  25 H :    0.119151
  26 H :    0.120641
  27 H :    0.129873
  28 H :    0.118531
  29 H :    0.126482
  30 C :   -0.261201
  31 C :   -0.256312
  32 C :   -0.249684
  33 C :   -0.228965
  34 C :   -0.237133
  35 H :    0.127931
  36 H :    0.129422
  37 H :    0.119857
  38 H :    0.117709
  39 H :    0.115253
  40 H :    0.108096
  41 H :    0.123580
  42 H :    0.132926
  43 H :    0.127660
  44 H :    0.120236
  45 C :   -0.256207
  46 C :   -0.240430
  47 C :   -0.212295
  48 C :   -0.241408
  49 C :   -0.242034
  50 H :    0.115382
  51 H :    0.131775
  52 H :    0.126764
  53 H :    0.124128
  54 H :    0.104578
  55 H :    0.121356
  56 H :    0.117348
  57 H :    0.127301
  58 H :    0.107192
  59 H :    0.119767
  60 C :   -0.239414
  61 C :   -0.239589
  62 C :   -0.234092
  63 C :   -0.225370
  64 C :   -0.255499
  65 H :    0.123247
  66 H :    0.114869
  67 H :    0.120079
  68 H :    0.120982
  69 H :    0.122660
  70 H :    0.118417
  71 H :    0.116513
  72 H :    0.112908
  73 H :    0.119378
  74 H :    0.124124
  75 C :   -0.255750
  76 C :   -0.258167
  77 C :   -0.236683
  78 C :   -0.242366
  79 C :   -0.242869
  80 H :    0.130683
  81 H :    0.120596
  82 H :    0.127619
  83 H :    0.129993
  84 H :    0.126364
  85 H :    0.118482
  86 H :    0.120847
  87 H :    0.119400
  88 H :    0.122869
  89 H :    0.121360

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770478  s :     2.770478
      pz      :     1.013017  p :     3.013573
      px      :     1.002890
      py      :     0.997666
      dz2     :     0.048655  d :     0.423853
      dxz     :     0.108975
      dyz     :     0.087047
      dx2y2   :     0.100828
      dxy     :     0.078348
      f0      :     0.004494  f :     0.041502
      f+1     :     0.006805
      f-1     :     0.005024
      f+2     :     0.005670
      f-2     :     0.005427
      f+3     :     0.008025
      f-3     :     0.006057
  1 C s       :     2.768542  s :     2.768542
      pz      :     1.007610  p :     3.027502
      px      :     1.018120
      py      :     1.001772
      dz2     :     0.101486  d :     0.416352
      dxz     :     0.084194
      dyz     :     0.051258
      dx2y2   :     0.104767
      dxy     :     0.074647
      f0      :     0.003255  f :     0.043735
      f+1     :     0.007326
      f-1     :     0.005661
      f+2     :     0.006395
      f-2     :     0.008272
      f+3     :     0.005276
      f-3     :     0.007550
  2 C s       :     2.784863  s :     2.784863
      pz      :     1.014147  p :     3.021465
      px      :     0.997753
      py      :     1.009564
      dz2     :     0.055259  d :     0.388555
      dxz     :     0.094460
      dyz     :     0.087632
      dx2y2   :     0.067476
      dxy     :     0.083727
      f0      :     0.006359  f :     0.038971
      f+1     :     0.005639
      f-1     :     0.004595
      f+2     :     0.005881
      f-2     :     0.005254
      f+3     :     0.005497
      f-3     :     0.005745
  3 C s       :     2.761152  s :     2.761152
      pz      :     1.001001  p :     3.029390
      px      :     1.018250
      py      :     1.010139
      dz2     :     0.101355  d :     0.408492
      dxz     :     0.074519
      dyz     :     0.042506
      dx2y2   :     0.097584
      dxy     :     0.092529
      f0      :     0.004962  f :     0.042285
      f+1     :     0.004250
      f-1     :     0.005886
      f+2     :     0.007316
      f-2     :     0.004776
      f+3     :     0.006305
      f-3     :     0.008791
  4 C s       :     2.767333  s :     2.767333
      pz      :     1.003619  p :     3.023791
      px      :     1.015987
      py      :     1.004185
      dz2     :     0.053157  d :     0.397531
      dxz     :     0.099866
      dyz     :     0.082376
      dx2y2   :     0.090065
      dxy     :     0.072066
      f0      :     0.003331  f :     0.042875
      f+1     :     0.006658
      f-1     :     0.006387
      f+2     :     0.007396
      f-2     :     0.003773
      f+3     :     0.006570
      f-3     :     0.008760
  5 H s       :     0.823982  s :     0.823982
      pz      :     0.021956  p :     0.061246
      px      :     0.025182
      py      :     0.014108
  6 H s       :     0.821297  s :     0.821297
      pz      :     0.017675  p :     0.055355
      px      :     0.013443
      py      :     0.024238
  7 H s       :     0.821553  s :     0.821553
      pz      :     0.011612  p :     0.056085
      px      :     0.011175
      py      :     0.033298
  8 H s       :     0.817974  s :     0.817974
      pz      :     0.028307  p :     0.056302
      px      :     0.012671
      py      :     0.015323
  9 H s       :     0.815483  s :     0.815483
      pz      :     0.019733  p :     0.057877
      px      :     0.014684
      py      :     0.023459
 10 H s       :     0.822498  s :     0.822498
      pz      :     0.016024  p :     0.051292
      px      :     0.023155
      py      :     0.012112
 11 H s       :     0.815975  s :     0.815975
      pz      :     0.031302  p :     0.060067
      px      :     0.014082
      py      :     0.014682
 12 H s       :     0.820144  s :     0.820144
      pz      :     0.014852  p :     0.066679
      px      :     0.016934
      py      :     0.034892
 13 H s       :     0.819925  s :     0.819925
      pz      :     0.029418  p :     0.061257
      px      :     0.019144
      py      :     0.012696
 14 H s       :     0.817092  s :     0.817092
      pz      :     0.022745  p :     0.061365
      px      :     0.014183
      py      :     0.024437
 15 C s       :     2.780852  s :     2.780852
      pz      :     1.003041  p :     3.019468
      px      :     1.008757
      py      :     1.007670
      dz2     :     0.057001  d :     0.395409
      dxz     :     0.104874
      dyz     :     0.095803
      dx2y2   :     0.059981
      dxy     :     0.077751
      f0      :     0.007796  f :     0.041145
      f+1     :     0.003824
      f-1     :     0.007874
      f+2     :     0.005598
      f-2     :     0.005912
      f+3     :     0.002774
      f-3     :     0.007366
 16 C s       :     2.768943  s :     2.768943
      pz      :     1.002259  p :     3.031794
      px      :     1.015116
      py      :     1.014419
      dz2     :     0.101892  d :     0.390701
      dxz     :     0.070972
      dyz     :     0.078999
      dx2y2   :     0.083703
      dxy     :     0.055136
      f0      :     0.006019  f :     0.040388
      f+1     :     0.007592
      f-1     :     0.009753
      f+2     :     0.004611
      f-2     :     0.004017
      f+3     :     0.005877
      f-3     :     0.002519
 17 C s       :     2.756533  s :     2.756533
      pz      :     0.995760  p :     3.029267
      px      :     1.013143
      py      :     1.020364
      dz2     :     0.087795  d :     0.419587
      dxz     :     0.079653
      dyz     :     0.109332
      dx2y2   :     0.087107
      dxy     :     0.055699
      f0      :     0.008157  f :     0.044860
      f+1     :     0.007203
      f-1     :     0.006867
      f+2     :     0.005561
      f-2     :     0.006371
      f+3     :     0.005061
      f-3     :     0.005641
 18 C s       :     2.759155  s :     2.759155
      pz      :     1.001359  p :     3.017016
      px      :     1.001868
      py      :     1.013789
      dz2     :     0.064629  d :     0.430378
      dxz     :     0.093387
      dyz     :     0.111518
      dx2y2   :     0.085888
      dxy     :     0.074955
      f0      :     0.010181  f :     0.046858
      f+1     :     0.004876
      f-1     :     0.006609
      f+2     :     0.005958
      f-2     :     0.007072
      f+3     :     0.004258
      f-3     :     0.007904
 19 C s       :     2.765289  s :     2.765289
      pz      :     1.013135  p :     3.020440
      px      :     1.007378
      py      :     0.999927
      dz2     :     0.126143  d :     0.424766
      dxz     :     0.073408
      dyz     :     0.089123
      dx2y2   :     0.105664
      dxy     :     0.030428
      f0      :     0.007222  f :     0.044298
      f+1     :     0.008728
      f-1     :     0.008728
      f+2     :     0.005468
      f-2     :     0.007630
      f+3     :     0.004468
      f-3     :     0.002054
 20 H s       :     0.820585  s :     0.820585
      pz      :     0.017628  p :     0.052006
      px      :     0.022528
      py      :     0.011849
 21 H s       :     0.821425  s :     0.821425
      pz      :     0.016009  p :     0.054128
      px      :     0.020507
      py      :     0.017612
 22 H s       :     0.820919  s :     0.820919
      pz      :     0.013791  p :     0.058687
      px      :     0.032609
      py      :     0.012287
 23 H s       :     0.820316  s :     0.820316
      pz      :     0.014966  p :     0.064071
      px      :     0.017565
      py      :     0.031539
 24 H s       :     0.815226  s :     0.815226
      pz      :     0.014308  p :     0.058669
      px      :     0.030375
      py      :     0.013987
 25 H s       :     0.818986  s :     0.818986
      pz      :     0.019635  p :     0.061863
      px      :     0.016449
      py      :     0.025779
 26 H s       :     0.818038  s :     0.818038
      pz      :     0.019730  p :     0.061321
      px      :     0.017339
      py      :     0.024253
 27 H s       :     0.818960  s :     0.818960
      pz      :     0.013537  p :     0.051167
      px      :     0.025980
      py      :     0.011651
 28 H s       :     0.823286  s :     0.823286
      pz      :     0.011541  p :     0.058182
      px      :     0.014015
      py      :     0.032626
 29 H s       :     0.817442  s :     0.817442
      pz      :     0.012147  p :     0.056076
      px      :     0.031662
      py      :     0.012267
 30 C s       :     2.762924  s :     2.762924
      pz      :     1.015185  p :     3.012327
      px      :     0.999283
      py      :     0.997859
      dz2     :     0.090112  d :     0.439614
      dxz     :     0.091420
      dyz     :     0.091957
      dx2y2   :     0.050683
      dxy     :     0.115442
      f0      :     0.007306  f :     0.046336
      f+1     :     0.008179
      f-1     :     0.004730
      f+2     :     0.008448
      f-2     :     0.005960
      f+3     :     0.007763
      f-3     :     0.003949
 31 C s       :     2.766129  s :     2.766129
      pz      :     1.001659  p :     3.033258
      px      :     1.010939
      py      :     1.020659
      dz2     :     0.096835  d :     0.414771
      dxz     :     0.073780
      dyz     :     0.050781
      dx2y2   :     0.111102
      dxy     :     0.082272
      f0      :     0.004548  f :     0.042154
      f+1     :     0.005504
      f-1     :     0.001780
      f+2     :     0.009295
      f-2     :     0.007700
      f+3     :     0.006557
      f-3     :     0.006770
 32 C s       :     2.769853  s :     2.769853
      pz      :     1.019786  p :     3.046984
      px      :     1.003196
      py      :     1.024003
      dz2     :     0.070141  d :     0.392761
      dxz     :     0.087914
      dyz     :     0.079536
      dx2y2   :     0.049243
      dxy     :     0.105925
      f0      :     0.005927  f :     0.040086
      f+1     :     0.006712
      f-1     :     0.004364
      f+2     :     0.005327
      f-2     :     0.005492
      f+3     :     0.006492
      f-3     :     0.005773
 33 C s       :     2.799055  s :     2.799055
      pz      :     1.007100  p :     3.011255
      px      :     0.988299
      py      :     1.015856
      dz2     :     0.068006  d :     0.380891
      dxz     :     0.107044
      dyz     :     0.042432
      dx2y2   :     0.102839
      dxy     :     0.060569
      f0      :     0.004423  f :     0.037765
      f+1     :     0.005866
      f-1     :     0.004385
      f+2     :     0.006565
      f-2     :     0.005384
      f+3     :     0.003901
      f-3     :     0.007241
 34 C s       :     2.761992  s :     2.761992
      pz      :     1.028957  p :     3.030352
      px      :     0.988371
      py      :     1.013024
      dz2     :     0.090784  d :     0.401589
      dxz     :     0.075741
      dyz     :     0.076890
      dx2y2   :     0.073447
      dxy     :     0.084728
      f0      :     0.006122  f :     0.043199
      f+1     :     0.007190
      f-1     :     0.006556
      f+2     :     0.007117
      f-2     :     0.005052
      f+3     :     0.006884
      f-3     :     0.004278
 35 H s       :     0.817543  s :     0.817543
      pz      :     0.010539  p :     0.054526
      px      :     0.019292
      py      :     0.024695
 36 H s       :     0.816967  s :     0.816967
      pz      :     0.019953  p :     0.053611
      px      :     0.013413
      py      :     0.020246
 37 H s       :     0.825079  s :     0.825079
      pz      :     0.032337  p :     0.055064
      px      :     0.010684
      py      :     0.012044
 38 H s       :     0.815737  s :     0.815737
      pz      :     0.019306  p :     0.066554
      px      :     0.016365
      py      :     0.030883
 39 H s       :     0.825577  s :     0.825577
      pz      :     0.023658  p :     0.059170
      px      :     0.016451
      py      :     0.019061
 40 H s       :     0.824989  s :     0.824989
      pz      :     0.016445  p :     0.066915
      px      :     0.024884
      py      :     0.025587
 41 H s       :     0.819983  s :     0.819983
      pz      :     0.013646  p :     0.056437
      px      :     0.011235
      py      :     0.031556
 42 H s       :     0.820892  s :     0.820892
      pz      :     0.020719  p :     0.046182
      px      :     0.016084
      py      :     0.009378
 43 H s       :     0.812640  s :     0.812640
      pz      :     0.012547  p :     0.059700
      px      :     0.016523
      py      :     0.030629
 44 H s       :     0.816393  s :     0.816393
      pz      :     0.027248  p :     0.063371
      px      :     0.015014
      py      :     0.021110
 45 C s       :     2.768689  s :     2.768689
      pz      :     0.996621  p :     3.018755
      px      :     1.017454
      py      :     1.004680
      dz2     :     0.069287  d :     0.424002
      dxz     :     0.088804
      dyz     :     0.073992
      dx2y2   :     0.075645
      dxy     :     0.116274
      f0      :     0.003925  f :     0.044760
      f+1     :     0.006179
      f-1     :     0.006478
      f+2     :     0.005673
      f-2     :     0.006472
      f+3     :     0.010215
      f-3     :     0.005818
 46 C s       :     2.785356  s :     2.785356
      pz      :     0.993866  p :     3.017645
      px      :     1.016000
      py      :     1.007779
      dz2     :     0.085269  d :     0.397080
      dxz     :     0.097738
      dyz     :     0.036740
      dx2y2   :     0.109362
      dxy     :     0.067971
      f0      :     0.004239  f :     0.040350
      f+1     :     0.005366
      f-1     :     0.005028
      f+2     :     0.004377
      f-2     :     0.007514
      f+3     :     0.007054
      f-3     :     0.006772
 47 C s       :     2.787504  s :     2.787504
      pz      :     1.009689  p :     3.034374
      px      :     1.007597
      py      :     1.017088
      dz2     :     0.054163  d :     0.355147
      dxz     :     0.072028
      dyz     :     0.086790
      dx2y2   :     0.082332
      dxy     :     0.059834
      f0      :     0.005260  f :     0.035270
      f+1     :     0.004719
      f-1     :     0.004391
      f+2     :     0.005893
      f-2     :     0.004486
      f+3     :     0.004709
      f-3     :     0.005811
 48 C s       :     2.782630  s :     2.782630
      pz      :     0.998983  p :     3.023812
      px      :     1.010843
      py      :     1.013986
      dz2     :     0.106546  d :     0.395424
      dxz     :     0.063964
      dyz     :     0.040204
      dx2y2   :     0.079268
      dxy     :     0.105442
      f0      :     0.004019  f :     0.039542
      f+1     :     0.005237
      f-1     :     0.004505
      f+2     :     0.007057
      f-2     :     0.005882
      f+3     :     0.007521
      f-3     :     0.005321
 49 C s       :     2.758629  s :     2.758629
      pz      :     1.018595  p :     3.039312
      px      :     1.001421
      py      :     1.019296
      dz2     :     0.053220  d :     0.402647
      dxz     :     0.107542
      dyz     :     0.076243
      dx2y2   :     0.104096
      dxy     :     0.061546
      f0      :     0.005290  f :     0.041446
      f+1     :     0.007039
      f-1     :     0.004302
      f+2     :     0.006600
      f-2     :     0.004916
      f+3     :     0.005971
      f-3     :     0.007328
 50 H s       :     0.822635  s :     0.822635
      pz      :     0.015513  p :     0.061983
      px      :     0.021324
      py      :     0.025145
 51 H s       :     0.819594  s :     0.819594
      pz      :     0.023437  p :     0.048631
      px      :     0.011775
      py      :     0.013418
 52 H s       :     0.818851  s :     0.818851
      pz      :     0.028811  p :     0.054386
      px      :     0.012278
      py      :     0.013297
 53 H s       :     0.818987  s :     0.818987
      pz      :     0.011330  p :     0.056885
      px      :     0.012774
      py      :     0.032781
 54 H s       :     0.827035  s :     0.827035
      pz      :     0.017538  p :     0.068387
      px      :     0.034055
      py      :     0.016793
 55 H s       :     0.821349  s :     0.821349
      pz      :     0.021459  p :     0.057295
      px      :     0.012068
      py      :     0.023768
 56 H s       :     0.823146  s :     0.823146
      pz      :     0.012884  p :     0.059506
      px      :     0.018434
      py      :     0.028189
 57 H s       :     0.822413  s :     0.822413
      pz      :     0.029470  p :     0.050286
      px      :     0.010397
      py      :     0.010420
 58 H s       :     0.821867  s :     0.821867
      pz      :     0.021691  p :     0.070940
      px      :     0.016752
      py      :     0.032497
 59 H s       :     0.820532  s :     0.820532
      pz      :     0.022748  p :     0.059701
      px      :     0.023314
      py      :     0.013639
 60 C s       :     2.772602  s :     2.772602
      pz      :     1.012700  p :     3.025298
      px      :     0.996533
      py      :     1.016064
      dz2     :     0.088131  d :     0.400786
      dxz     :     0.094312
      dyz     :     0.088778
      dx2y2   :     0.074184
      dxy     :     0.055381
      f0      :     0.007537  f :     0.040729
      f+1     :     0.008667
      f-1     :     0.006655
      f+2     :     0.004919
      f-2     :     0.004507
      f+3     :     0.003554
      f-3     :     0.004891
 61 C s       :     2.778766  s :     2.778766
      pz      :     1.011385  p :     3.031653
      px      :     1.007916
      py      :     1.012353
      dz2     :     0.087809  d :     0.389754
      dxz     :     0.088998
      dyz     :     0.060902
      dx2y2   :     0.083517
      dxy     :     0.068528
      f0      :     0.005923  f :     0.039416
      f+1     :     0.006780
      f-1     :     0.005688
      f+2     :     0.003162
      f-2     :     0.007161
      f+3     :     0.006289
      f-3     :     0.004412
 62 C s       :     2.798984  s :     2.798984
      pz      :     1.003769  p :     3.027477
      px      :     1.000204
      py      :     1.023504
      dz2     :     0.092720  d :     0.371423
      dxz     :     0.091863
      dyz     :     0.060114
      dx2y2   :     0.037367
      dxy     :     0.089358
      f0      :     0.007364  f :     0.036208
      f+1     :     0.006042
      f-1     :     0.004455
      f+2     :     0.006655
      f-2     :     0.005829
      f+3     :     0.003172
      f-3     :     0.002691
 63 C s       :     2.793397  s :     2.793397
      pz      :     0.995820  p :     3.031991
      px      :     1.002640
      py      :     1.033531
      dz2     :     0.061348  d :     0.364937
      dxz     :     0.084077
      dyz     :     0.086150
      dx2y2   :     0.063357
      dxy     :     0.070005
      f0      :     0.005043  f :     0.035046
      f+1     :     0.007125
      f-1     :     0.003915
      f+2     :     0.005748
      f-2     :     0.003804
      f+3     :     0.005333
      f-3     :     0.004079
 64 C s       :     2.777100  s :     2.777100
      pz      :     1.019472  p :     3.032868
      px      :     0.994582
      py      :     1.018814
      dz2     :     0.094429  d :     0.404809
      dxz     :     0.103966
      dyz     :     0.071345
      dx2y2   :     0.053130
      dxy     :     0.081938
      f0      :     0.006330  f :     0.040722
      f+1     :     0.010318
      f-1     :     0.007055
      f+2     :     0.003963
      f-2     :     0.005142
      f+3     :     0.003810
      f-3     :     0.004103
 65 H s       :     0.818484  s :     0.818484
      pz      :     0.014981  p :     0.058269
      px      :     0.025856
      py      :     0.017433
 66 H s       :     0.822658  s :     0.822658
      pz      :     0.016724  p :     0.062473
      px      :     0.014029
      py      :     0.031719
 67 H s       :     0.816914  s :     0.816914
      pz      :     0.027305  p :     0.063007
      px      :     0.016332
      py      :     0.019370
 68 H s       :     0.821155  s :     0.821155
      pz      :     0.012704  p :     0.057864
      px      :     0.013474
      py      :     0.031685
 69 H s       :     0.823590  s :     0.823590
      pz      :     0.011640  p :     0.053751
      px      :     0.022701
      py      :     0.019410
 70 H s       :     0.824633  s :     0.824633
      pz      :     0.012813  p :     0.056950
      px      :     0.015705
      py      :     0.028431
 71 H s       :     0.824788  s :     0.824788
      pz      :     0.015659  p :     0.058699
      px      :     0.015526
      py      :     0.027513
 72 H s       :     0.825361  s :     0.825361
      pz      :     0.026041  p :     0.061730
      px      :     0.012688
      py      :     0.023001
 73 H s       :     0.822034  s :     0.822034
      pz      :     0.013983  p :     0.058588
      px      :     0.014215
      py      :     0.030389
 74 H s       :     0.822159  s :     0.822159
      pz      :     0.013494  p :     0.053717
      px      :     0.020957
      py      :     0.019265
 75 C s       :     2.775025  s :     2.775025
      pz      :     1.014329  p :     3.012008
      px      :     0.988996
      py      :     1.008683
      dz2     :     0.114774  d :     0.425723
      dxz     :     0.047053
      dyz     :     0.080235
      dx2y2   :     0.073644
      dxy     :     0.110017
      f0      :     0.004942  f :     0.042995
      f+1     :     0.004459
      f-1     :     0.007131
      f+2     :     0.005884
      f-2     :     0.007574
      f+3     :     0.006052
      f-3     :     0.006953
 76 C s       :     2.769652  s :     2.769652
      pz      :     1.016086  p :     3.025887
      px      :     0.994433
      py      :     1.015367
      dz2     :     0.064163  d :     0.419147
      dxz     :     0.110362
      dyz     :     0.078471
      dx2y2   :     0.080705
      dxy     :     0.085446
      f0      :     0.006599  f :     0.043480
      f+1     :     0.006076
      f-1     :     0.005270
      f+2     :     0.005399
      f-2     :     0.007186
      f+3     :     0.006933
      f-3     :     0.006016
 77 C s       :     2.771674  s :     2.771674
      pz      :     1.017430  p :     3.035173
      px      :     1.008484
      py      :     1.009259
      dz2     :     0.095592  d :     0.389636
      dxz     :     0.066201
      dyz     :     0.044294
      dx2y2   :     0.083601
      dxy     :     0.099949
      f0      :     0.005048  f :     0.040200
      f+1     :     0.004290
      f-1     :     0.001887
      f+2     :     0.007158
      f-2     :     0.008599
      f+3     :     0.006781
      f-3     :     0.006436
 78 C s       :     2.781971  s :     2.781971
      pz      :     1.015207  p :     3.017572
      px      :     0.994754
      py      :     1.007611
      dz2     :     0.045698  d :     0.402785
      dxz     :     0.095876
      dyz     :     0.087227
      dx2y2   :     0.080730
      dxy     :     0.093254
      f0      :     0.003638  f :     0.040039
      f+1     :     0.004174
      f-1     :     0.007586
      f+2     :     0.004981
      f-2     :     0.005240
      f+3     :     0.006138
      f-3     :     0.008283
 79 C s       :     2.780218  s :     2.780218
      pz      :     1.011654  p :     3.024931
      px      :     1.009938
      py      :     1.003339
      dz2     :     0.050363  d :     0.397232
      dxz     :     0.080900
      dyz     :     0.093450
      dx2y2   :     0.081218
      dxy     :     0.091301
      f0      :     0.003276  f :     0.040488
      f+1     :     0.007141
      f-1     :     0.004339
      f+2     :     0.004994
      f-2     :     0.005888
      f+3     :     0.008612
      f-3     :     0.006238
 80 H s       :     0.821222  s :     0.821222
      pz      :     0.009164  p :     0.048095
      px      :     0.022499
      py      :     0.016433
 81 H s       :     0.820972  s :     0.820972
      pz      :     0.031515  p :     0.058432
      px      :     0.012724
      py      :     0.014193
 82 H s       :     0.815449  s :     0.815449
      pz      :     0.017291  p :     0.056932
      px      :     0.014238
      py      :     0.025403
 83 H s       :     0.817203  s :     0.817203
      pz      :     0.019259  p :     0.052805
      px      :     0.020252
      py      :     0.013294
 84 H s       :     0.815037  s :     0.815037
      pz      :     0.015850  p :     0.058599
      px      :     0.016659
      py      :     0.026089
 85 H s       :     0.819963  s :     0.819963
      pz      :     0.035412  p :     0.061555
      px      :     0.012509
      py      :     0.013633
 86 H s       :     0.823759  s :     0.823759
      pz      :     0.018079  p :     0.055394
      px      :     0.024096
      py      :     0.013219
 87 H s       :     0.824235  s :     0.824235
      pz      :     0.023126  p :     0.056365
      px      :     0.015346
      py      :     0.017894
 88 H s       :     0.822105  s :     0.822105
      pz      :     0.025533  p :     0.055026
      px      :     0.016282
      py      :     0.013211
 89 H s       :     0.821042  s :     0.821042
      pz      :     0.019637  p :     0.057598
      px      :     0.013091
      py      :     0.024870


                      *****************************
                      * 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      6.1948     6.0000    -0.1948     3.8970     3.8970     0.0000
  1 C      6.1495     6.0000    -0.1495     3.8962     3.8962    -0.0000
  2 C      6.1456     6.0000    -0.1456     3.8908     3.8908     0.0000
  3 C      6.1638     6.0000    -0.1638     3.9225     3.9225    -0.0000
  4 C      6.1285     6.0000    -0.1285     3.8942     3.8942    -0.0000
  5 H      0.9160     1.0000     0.0840     0.9745     0.9745     0.0000
  6 H      0.9277     1.0000     0.0723     0.9747     0.9747     0.0000
  7 H      0.9065     1.0000     0.0935     0.9754     0.9754    -0.0000
  8 H      0.9279     1.0000     0.0721     0.9752     0.9752    -0.0000
  9 H      0.9668     1.0000     0.0332     1.0025     1.0025     0.0000
 10 H      0.8969     1.0000     0.1031     0.9690     0.9690     0.0000
 11 H      0.9288     1.0000     0.0712     0.9753     0.9753    -0.0000
 12 H      0.9098     1.0000     0.0902     0.9761     0.9761     0.0000
 13 H      0.9050     1.0000     0.0950     0.9766     0.9766    -0.0000
 14 H      0.9362     1.0000     0.0638     0.9808     0.9808    -0.0000
 15 C      6.1360     6.0000    -0.1360     3.9022     3.9022    -0.0000
 16 C      6.1823     6.0000    -0.1823     3.9023     3.9023    -0.0000
 17 C      6.1380     6.0000    -0.1380     3.8706     3.8706     0.0000
 18 C      6.1480     6.0000    -0.1480     3.9072     3.9072     0.0000
 19 C      6.1743     6.0000    -0.1743     3.9018     3.9018     0.0000
 20 H      0.9083     1.0000     0.0917     0.9737     0.9737    -0.0000
 21 H      0.9174     1.0000     0.0826     0.9747     0.9747    -0.0000
 22 H      0.9299     1.0000     0.0701     0.9730     0.9730     0.0000
 23 H      0.9093     1.0000     0.0907     0.9737     0.9737    -0.0000
 24 H      0.9465     1.0000     0.0535     0.9720     0.9720     0.0000
 25 H      0.9181     1.0000     0.0819     0.9744     0.9744     0.0000
 26 H      0.9188     1.0000     0.0812     0.9757     0.9757     0.0000
 27 H      0.9256     1.0000     0.0744     0.9727     0.9727     0.0000
 28 H      0.9149     1.0000     0.0851     0.9746     0.9746     0.0000
 29 H      0.9279     1.0000     0.0721     0.9720     0.9720     0.0000
 30 C      6.1474     6.0000    -0.1474     3.8993     3.8993    -0.0000
 31 C      6.1878     6.0000    -0.1878     3.8597     3.8597    -0.0000
 32 C      6.2410     6.0000    -0.2410     3.9057     3.9057     0.0000
 33 C      6.1406     6.0000    -0.1406     3.8696     3.8696    -0.0000
 34 C      6.1282     6.0000    -0.1282     3.9509     3.9509    -0.0000
 35 H      0.9139     1.0000     0.0861     0.9775     0.9775    -0.0000
 36 H      0.9302     1.0000     0.0698     0.9764     0.9764    -0.0000
 37 H      0.9072     1.0000     0.0928     0.9645     0.9645     0.0000
 38 H      0.9361     1.0000     0.0639     0.9734     0.9734    -0.0000
 39 H      0.9138     1.0000     0.0862     0.9718     0.9718     0.0000
 40 H      0.9044     1.0000     0.0956     0.9620     0.9620     0.0000
 41 H      0.9172     1.0000     0.0828     0.9760     0.9760     0.0000
 42 H      0.9061     1.0000     0.0939     0.9739     0.9739    -0.0000
 43 H      0.9160     1.0000     0.0840     0.9804     0.9804    -0.0000
 44 H      0.9096     1.0000     0.0904     0.9843     0.9843    -0.0000
 45 C      6.1556     6.0000    -0.1556     3.8885     3.8885     0.0000
 46 C      6.1560     6.0000    -0.1560     3.8841     3.8841     0.0000
 47 C      6.1587     6.0000    -0.1587     3.9259     3.9259     0.0000
 48 C      6.1725     6.0000    -0.1725     3.8598     3.8598     0.0000
 49 C      6.1575     6.0000    -0.1575     3.8820     3.8820    -0.0000
 50 H      0.9156     1.0000     0.0844     0.9737     0.9737     0.0000
 51 H      0.9259     1.0000     0.0741     0.9726     0.9726     0.0000
 52 H      0.9174     1.0000     0.0826     0.9742     0.9742    -0.0000
 53 H      0.9201     1.0000     0.0799     0.9788     0.9788     0.0000
 54 H      0.9000     1.0000     0.1000     0.9809     0.9809    -0.0000
 55 H      0.9193     1.0000     0.0807     0.9796     0.9796     0.0000
 56 H      0.9150     1.0000     0.0850     0.9754     0.9754    -0.0000
 57 H      0.9335     1.0000     0.0665     0.9783     0.9783    -0.0000
 58 H      0.9269     1.0000     0.0731     0.9892     0.9892    -0.0000
 59 H      0.9242     1.0000     0.0758     0.9734     0.9734    -0.0000
 60 C      6.1347     6.0000    -0.1347     3.8896     3.8896     0.0000
 61 C      6.1503     6.0000    -0.1503     3.8932     3.8932    -0.0000
 62 C      6.1891     6.0000    -0.1891     3.8922     3.8922    -0.0000
 63 C      6.1834     6.0000    -0.1834     3.8837     3.8837     0.0000
 64 C      6.1910     6.0000    -0.1910     3.8864     3.8864     0.0000
 65 H      0.9199     1.0000     0.0801     0.9783     0.9783     0.0000
 66 H      0.9159     1.0000     0.0841     0.9768     0.9768     0.0000
 67 H      0.9193     1.0000     0.0807     0.9795     0.9795    -0.0000
 68 H      0.9152     1.0000     0.0848     0.9758     0.9758     0.0000
 69 H      0.9168     1.0000     0.0832     0.9743     0.9743    -0.0000
 70 H      0.9061     1.0000     0.0939     0.9755     0.9755     0.0000
 71 H      0.9140     1.0000     0.0860     0.9743     0.9743     0.0000
 72 H      0.9123     1.0000     0.0877     0.9779     0.9779     0.0000
 73 H      0.9241     1.0000     0.0759     0.9769     0.9769     0.0000
 74 H      0.9079     1.0000     0.0921     0.9713     0.9713     0.0000
 75 C      6.1443     6.0000    -0.1443     3.9038     3.9038    -0.0000
 76 C      6.1839     6.0000    -0.1839     3.9062     3.9062    -0.0000
 77 C      6.1567     6.0000    -0.1567     3.8825     3.8825    -0.0000
 78 C      6.1710     6.0000    -0.1710     3.8876     3.8876    -0.0000
 79 C      6.1659     6.0000    -0.1659     3.9044     3.9044    -0.0000
 80 H      0.9255     1.0000     0.0745     0.9733     0.9733    -0.0000
 81 H      0.9151     1.0000     0.0849     0.9740     0.9740    -0.0000
 82 H      0.9086     1.0000     0.0914     0.9750     0.9750    -0.0000
 83 H      0.9178     1.0000     0.0822     0.9729     0.9729    -0.0000
 84 H      0.9223     1.0000     0.0777     0.9795     0.9795     0.0000
 85 H      0.9222     1.0000     0.0778     0.9900     0.9900    -0.0000
 86 H      0.9186     1.0000     0.0814     0.9725     0.9725    -0.0000
 87 H      0.9182     1.0000     0.0818     0.9736     0.9736    -0.0000
 88 H      0.9109     1.0000     0.0891     0.9780     0.9780    -0.0000
 89 H      0.9220     1.0000     0.0780     0.9757     0.9757    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9688 B(  0-C ,  4-C ) :   0.9690 B(  0-C ,  5-H ) :   0.9978 
B(  0-C ,  6-H ) :   0.9939 B(  1-C ,  2-C ) :   0.9690 B(  1-C ,  7-H ) :   0.9877 
B(  1-C ,  8-H ) :   0.9909 B(  2-C ,  3-C ) :   0.9691 B(  2-C ,  9-H ) :   1.0005 
B(  2-C , 10-H ) :   0.9771 B(  3-C ,  4-C ) :   0.9776 B(  3-C , 11-H ) :   0.9980 
B(  3-C , 12-H ) :   0.9942 B(  4-C , 13-H ) :   0.9819 B(  4-C , 14-H ) :   0.9950 
B( 15-C , 16-C ) :   0.9670 B( 15-C , 19-C ) :   0.9806 B( 15-C , 20-H ) :   0.9890 
B( 15-C , 21-H ) :   0.9907 B( 16-C , 17-C ) :   0.9542 B( 16-C , 22-H ) :   0.9938 
B( 16-C , 23-H ) :   0.9924 B( 17-C , 18-C ) :   0.9737 B( 17-C , 24-H ) :   0.9957 
B( 17-C , 25-H ) :   0.9915 B( 18-C , 19-C ) :   0.9752 B( 18-C , 26-H ) :   0.9900 
B( 18-C , 27-H ) :   0.9956 B( 19-C , 28-H ) :   0.9909 B( 19-C , 29-H ) :   1.0006 
B( 30-C , 31-C ) :   0.9485 B( 30-C , 34-C ) :   0.9959 B( 30-C , 35-H ) :   0.9929 
B( 30-C , 36-H ) :   0.9935 B( 31-C , 32-C ) :   0.9771 B( 31-C , 37-H ) :   0.9756 
B( 31-C , 38-H ) :   0.9995 B( 32-C , 33-C ) :   0.9446 B( 32-C , 39-H ) :   0.9892 
B( 32-C , 40-H ) :   0.9985 B( 33-C , 34-C ) :   0.9768 B( 33-C , 41-H ) :   1.0002 
B( 33-C , 42-H ) :   0.9846 B( 34-C , 43-H ) :   0.9974 B( 34-C , 44-H ) :   0.9842 
B( 45-C , 46-C ) :   0.9669 B( 45-C , 49-C ) :   0.9680 B( 45-C , 50-H ) :   0.9948 
B( 45-C , 51-H ) :   0.9930 B( 46-C , 47-C ) :   0.9775 B( 46-C , 52-H ) :   0.9915 
B( 46-C , 53-H ) :   0.9942 B( 47-C , 48-C ) :   0.9675 B( 47-C , 54-H ) :   0.9919 
B( 47-C , 55-H ) :   0.9964 B( 48-C , 49-C ) :   0.9504 B( 48-C , 56-H ) :   0.9938 
B( 48-C , 57-H ) :   0.9918 B( 49-C , 58-H ) :   1.0001 B( 49-C , 59-H ) :   0.9920 
B( 60-C , 61-C ) :   0.9742 B( 60-C , 64-C ) :   0.9724 B( 60-C , 65-H ) :   0.9893 
B( 60-C , 66-H ) :   0.9917 B( 61-C , 62-C ) :   0.9711 B( 61-C , 67-H ) :   0.9935 
B( 61-C , 68-H ) :   0.9875 B( 62-C , 63-C ) :   0.9662 B( 62-C , 69-H ) :   0.9917 
B( 62-C , 70-H ) :   0.9890 B( 63-C , 64-C ) :   0.9626 B( 63-C , 71-H ) :   0.9926 
B( 63-C , 72-H ) :   0.9940 B( 64-C , 73-H ) :   0.9972 B( 64-C , 74-H ) :   0.9865 
B( 75-C , 76-C ) :   0.9797 B( 75-C , 79-C ) :   0.9781 B( 75-C , 80-H ) :   0.9915 
B( 75-C , 81-H ) :   0.9914 B( 76-C , 77-C ) :   0.9683 B( 76-C , 82-H ) :   0.9881 
B( 76-C , 83-H ) :   0.9922 B( 77-C , 78-C ) :   0.9615 B( 77-C , 84-H ) :   0.9914 
B( 77-C , 85-H ) :   0.9898 B( 78-C , 79-C ) :   0.9740 B( 78-C , 86-H ) :   0.9949 
B( 78-C , 87-H ) :   0.9952 B( 79-C , 88-H ) :   0.9891 B( 79-C , 89-H ) :   0.9920 


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

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

Total time                  ....     248.569 sec
Sum of individual times     ....     244.158 sec  ( 98.2%)

Fock matrix formation       ....     227.828 sec  ( 91.7%)
  Split-RI-J                ....      21.442 sec  (  9.4% of F)
  Chain of spheres X        ....     205.355 sec  ( 90.1% of F)
Diagonalization             ....       2.285 sec  (  0.9%)
Density matrix formation    ....       0.351 sec  (  0.1%)
Population analysis         ....       0.571 sec  (  0.2%)
Initial guess               ....       2.607 sec  (  1.0%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.998 sec  (  0.8%)
SOSCF solution              ....       2.044 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 295.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.136 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.037 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 (    1.876 sec)
  Aux angular momentum 1               ... done (    2.971 sec)
  Aux angular momentum 2               ... done (    3.127 sec)
  Aux angular momentum 3               ... done (    2.005 sec)
  Aux angular momentum 4               ... done (    0.825 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.054 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     0.790 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     5.921 sec

  Phase 2 completed in     7.323 sec
RI-Integral transformation completed in    18.387 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 =  1212.172 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.065980557 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                  ...    24086
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4104.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6487e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.4962e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.7742e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.5216e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   4.4762e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   9.1199e-05 (   9.4 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                  ...   403139
Total number of batches                      ...     6342
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4479
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 :   -0.202400
   1 C :   -0.157730
   2 C :   -0.152854
   3 C :   -0.171514
   4 C :   -0.136350
   5 H :    0.088055
   6 H :    0.076127
   7 H :    0.097452
   8 H :    0.076068
   9 H :    0.036582
  10 H :    0.107071
  11 H :    0.075071
  12 H :    0.094101
  13 H :    0.098872
  14 H :    0.067631
  15 C :   -0.144737
  16 C :   -0.189908
  17 C :   -0.145819
  18 C :   -0.155919
  19 C :   -0.182109
  20 H :    0.095636
  21 H :    0.086388
  22 H :    0.074057
  23 H :    0.094873
  24 H :    0.057460
  25 H :    0.086191
  26 H :    0.085048
  27 H :    0.078332
  28 H :    0.088860
  29 H :    0.076062
  30 C :   -0.155379
  31 C :   -0.196003
  32 C :   -0.249859
  33 C :   -0.149448
  34 C :   -0.135631
  35 H :    0.090146
  36 H :    0.073810
  37 H :    0.096966
  38 H :    0.068261
  39 H :    0.090075
  40 H :    0.100167
  41 H :    0.087070
  42 H :    0.097713
  43 H :    0.088175
  44 H :    0.094271
  45 C :   -0.163677
  46 C :   -0.163550
  47 C :   -0.166343
  48 C :   -0.180149
  49 C :   -0.164395
  50 H :    0.088231
  51 H :    0.077968
  52 H :    0.086440
  53 H :    0.083734
  54 H :    0.103729
  55 H :    0.084457
  56 H :    0.088823
  57 H :    0.070340
  58 H :    0.076702
  59 H :    0.079776
  60 C :   -0.142623
  61 C :   -0.157648
  62 C :   -0.196839
  63 C :   -0.190406
  64 C :   -0.198687
  65 H :    0.084090
  66 H :    0.087694
  67 H :    0.084587
  68 H :    0.088565
  69 H :    0.086945
  70 H :    0.097588
  71 H :    0.089673
  72 H :    0.091420
  73 H :    0.079666
  74 H :    0.095882
  75 C :   -0.152376
  76 C :   -0.191780
  77 C :   -0.163245
  78 C :   -0.179403
  79 C :   -0.173153
  80 H :    0.078402
  81 H :    0.088704
  82 H :    0.095279
  83 H :    0.086079
  84 H :    0.081549
  85 H :    0.081533
  86 H :    0.085222
  87 H :    0.085616
  88 H :    0.092889
  89 H :    0.081762
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252865
   1 C :   -0.259292
   2 C :   -0.237629
   3 C :   -0.244284
   4 C :   -0.234886
   5 H :    0.116508
   6 H :    0.124942
   7 H :    0.124138
   8 H :    0.127318
   9 H :    0.128198
  10 H :    0.128135
  11 H :    0.125495
  12 H :    0.114910
  13 H :    0.120655
  14 H :    0.123130
  15 C :   -0.240635
  16 C :   -0.235319
  17 C :   -0.253341
  18 C :   -0.256506
  19 C :   -0.258079
  20 H :    0.129204
  21 H :    0.126147
  22 H :    0.122029
  23 H :    0.117372
  24 H :    0.127632
  25 H :    0.120868
  26 H :    0.122286
  27 H :    0.131440
  28 H :    0.120237
  29 H :    0.127993
  30 C :   -0.264254
  31 C :   -0.259744
  32 C :   -0.253110
  33 C :   -0.233418
  34 C :   -0.239910
  35 H :    0.129646
  36 H :    0.130932
  37 H :    0.121631
  38 H :    0.119194
  39 H :    0.116971
  40 H :    0.109859
  41 H :    0.125336
  42 H :    0.134772
  43 H :    0.129290
  44 H :    0.121970
  45 C :   -0.259374
  46 C :   -0.244052
  47 C :   -0.216017
  48 C :   -0.245023
  49 C :   -0.245008
  50 H :    0.117070
  51 H :    0.133429
  52 H :    0.128490
  53 H :    0.125863
  54 H :    0.106520
  55 H :    0.123086
  56 H :    0.119129
  57 H :    0.129004
  58 H :    0.108812
  59 H :    0.121429
  60 C :   -0.242731
  61 C :   -0.242833
  62 C :   -0.238033
  63 C :   -0.229250
  64 C :   -0.258800
  65 H :    0.124974
  66 H :    0.116552
  67 H :    0.121804
  68 H :    0.122750
  69 H :    0.124461
  70 H :    0.120314
  71 H :    0.118308
  72 H :    0.114746
  73 H :    0.121025
  74 H :    0.125903
  75 C :   -0.259123
  76 C :   -0.261403
  77 C :   -0.239974
  78 C :   -0.246083
  79 C :   -0.246394
  80 H :    0.132375
  81 H :    0.122315
  82 H :    0.129353
  83 H :    0.131631
  84 H :    0.128019
  85 H :    0.120291
  86 H :    0.122575
  87 H :    0.121147
  88 H :    0.124695
  89 H :    0.123060

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768645  s :     2.768645
      pz      :     1.004731  p :     2.987933
      px      :     0.994125
      py      :     0.989077
      dz2     :     0.053810  d :     0.448875
      dxz     :     0.113633
      dyz     :     0.092462
      dx2y2   :     0.105845
      dxy     :     0.083124
      f0      :     0.005272  f :     0.047412
      f+1     :     0.007506
      f-1     :     0.005752
      f+2     :     0.006906
      f-2     :     0.006292
      f+3     :     0.008779
      f-3     :     0.006906
  1 C s       :     2.766821  s :     2.766821
      pz      :     0.999434  p :     3.001177
      px      :     1.007686
      py      :     0.994058
      dz2     :     0.105964  d :     0.441633
      dxz     :     0.089507
      dyz     :     0.057071
      dx2y2   :     0.109339
      dxy     :     0.079752
      f0      :     0.004141  f :     0.049661
      f+1     :     0.008107
      f-1     :     0.006481
      f+2     :     0.007256
      f-2     :     0.009102
      f+3     :     0.006089
      f-3     :     0.008485
  2 C s       :     2.783180  s :     2.783180
      pz      :     1.005340  p :     2.995288
      px      :     0.989122
      py      :     1.000827
      dz2     :     0.060226  d :     0.414415
      dxz     :     0.099751
      dyz     :     0.092908
      dx2y2   :     0.072499
      dxy     :     0.089031
      f0      :     0.007069  f :     0.044746
      f+1     :     0.006373
      f-1     :     0.005330
      f+2     :     0.006753
      f-2     :     0.006493
      f+3     :     0.006239
      f-3     :     0.006489
  3 C s       :     2.759398  s :     2.759398
      pz      :     0.992880  p :     3.003041
      px      :     1.008140
      py      :     1.002021
      dz2     :     0.106207  d :     0.433711
      dxz     :     0.079291
      dyz     :     0.048464
      dx2y2   :     0.102868
      dxy     :     0.096880
      f0      :     0.005839  f :     0.048134
      f+1     :     0.005083
      f-1     :     0.006725
      f+2     :     0.008052
      f-2     :     0.005539
      f+3     :     0.007313
      f-3     :     0.009582
  4 C s       :     2.765626  s :     2.765626
      pz      :     0.995779  p :     2.997692
      px      :     1.006411
      py      :     0.995502
      dz2     :     0.058595  d :     0.422883
      dxz     :     0.104260
      dyz     :     0.087869
      dx2y2   :     0.095582
      dxy     :     0.076578
      f0      :     0.004122  f :     0.048684
      f+1     :     0.007541
      f-1     :     0.007144
      f+2     :     0.008448
      f-2     :     0.004516
      f+3     :     0.007444
      f-3     :     0.009471
  5 H s       :     0.816559  s :     0.816559
      pz      :     0.023943  p :     0.066934
      px      :     0.027504
      py      :     0.015487
  6 H s       :     0.813862  s :     0.813862
      pz      :     0.019527  p :     0.061196
      px      :     0.015005
      py      :     0.026664
  7 H s       :     0.814284  s :     0.814284
      pz      :     0.012980  p :     0.061577
      px      :     0.012569
      py      :     0.036028
  8 H s       :     0.810630  s :     0.810630
      pz      :     0.031065  p :     0.062052
      px      :     0.014063
      py      :     0.016923
  9 H s       :     0.808019  s :     0.808019
      pz      :     0.021685  p :     0.063784
      px      :     0.016393
      py      :     0.025706
 10 H s       :     0.815102  s :     0.815102
      pz      :     0.017724  p :     0.056763
      px      :     0.025423
      py      :     0.013616
 11 H s       :     0.808699  s :     0.808699
      pz      :     0.034159  p :     0.065805
      px      :     0.015467
      py      :     0.016179
 12 H s       :     0.812840  s :     0.812840
      pz      :     0.016186  p :     0.072250
      px      :     0.018386
      py      :     0.037678
 13 H s       :     0.812686  s :     0.812686
      pz      :     0.031734  p :     0.066660
      px      :     0.020901
      py      :     0.014024
 14 H s       :     0.809823  s :     0.809823
      pz      :     0.024724  p :     0.067047
      px      :     0.015665
      py      :     0.026658
 15 C s       :     2.779190  s :     2.779190
      pz      :     0.994336  p :     2.993665
      px      :     1.000940
      py      :     0.998389
      dz2     :     0.062225  d :     0.420849
      dxz     :     0.109661
      dyz     :     0.100958
      dx2y2   :     0.065040
      dxy     :     0.082965
      f0      :     0.008509  f :     0.046931
      f+1     :     0.004609
      f-1     :     0.008686
      f+2     :     0.006457
      f-2     :     0.007046
      f+3     :     0.003595
      f-3     :     0.008029
 16 C s       :     2.767246  s :     2.767246
      pz      :     0.992432  p :     3.005242
      px      :     1.007133
      py      :     1.005677
      dz2     :     0.107081  d :     0.416629
      dxz     :     0.075787
      dyz     :     0.083860
      dx2y2   :     0.088926
      dxy     :     0.060974
      f0      :     0.007138  f :     0.046202
      f+1     :     0.008312
      f-1     :     0.010534
      f+2     :     0.005322
      f-2     :     0.004759
      f+3     :     0.006846
      f-3     :     0.003290
 17 C s       :     2.754775  s :     2.754775
      pz      :     0.986169  p :     3.002564
      px      :     1.004815
      py      :     1.011579
      dz2     :     0.093493  d :     0.445192
      dxz     :     0.084413
      dyz     :     0.113568
      dx2y2   :     0.091956
      dxy     :     0.061763
      f0      :     0.009272  f :     0.050811
      f+1     :     0.007961
      f-1     :     0.007730
      f+2     :     0.006286
      f-2     :     0.007138
      f+3     :     0.005999
      f-3     :     0.006426
 18 C s       :     2.757391  s :     2.757391
      pz      :     0.992457  p :     2.991068
      px      :     0.993981
      py      :     1.004630
      dz2     :     0.070229  d :     0.455248
      dxz     :     0.097988
      dyz     :     0.116061
      dx2y2   :     0.090480
      dxy     :     0.080490
      f0      :     0.010958  f :     0.052798
      f+1     :     0.005660
      f-1     :     0.007554
      f+2     :     0.006744
      f-2     :     0.008022
      f+3     :     0.005218
      f-3     :     0.008643
 19 C s       :     2.763478  s :     2.763478
      pz      :     1.002750  p :     2.994542
      px      :     0.999867
      py      :     0.991925
      dz2     :     0.130257  d :     0.449835
      dxz     :     0.078303
      dyz     :     0.094352
      dx2y2   :     0.110586
      dxy     :     0.036337
      f0      :     0.008060  f :     0.050225
      f+1     :     0.009565
      f-1     :     0.009871
      f+2     :     0.006268
      f-2     :     0.008366
      f+3     :     0.005265
      f-3     :     0.002828
 20 H s       :     0.813295  s :     0.813295
      pz      :     0.019570  p :     0.057501
      px      :     0.024628
      py      :     0.013303
 21 H s       :     0.814102  s :     0.814102
      pz      :     0.017832  p :     0.059751
      px      :     0.022480
      py      :     0.019439
 22 H s       :     0.813478  s :     0.813478
      pz      :     0.015330  p :     0.064492
      px      :     0.035431
      py      :     0.013731
 23 H s       :     0.812908  s :     0.812908
      pz      :     0.016382  p :     0.069721
      px      :     0.019131
      py      :     0.034207
 24 H s       :     0.807737  s :     0.807737
      pz      :     0.015952  p :     0.064632
      px      :     0.033186
      py      :     0.015494
 25 H s       :     0.811574  s :     0.811574
      pz      :     0.021506  p :     0.067558
      px      :     0.017941
      py      :     0.028111
 26 H s       :     0.810765  s :     0.810765
      pz      :     0.021625  p :     0.066949
      px      :     0.018963
      py      :     0.026361
 27 H s       :     0.811703  s :     0.811703
      pz      :     0.015231  p :     0.056857
      px      :     0.028485
      py      :     0.013142
 28 H s       :     0.815972  s :     0.815972
      pz      :     0.012922  p :     0.063791
      px      :     0.015391
      py      :     0.035478
 29 H s       :     0.810087  s :     0.810087
      pz      :     0.013577  p :     0.061919
      px      :     0.034686
      py      :     0.013657
 30 C s       :     2.761153  s :     2.761153
      pz      :     1.005871  p :     2.986367
      px      :     0.990408
      py      :     0.990088
      dz2     :     0.094909  d :     0.464413
      dxz     :     0.096064
      dyz     :     0.097229
      dx2y2   :     0.056318
      dxy     :     0.119893
      f0      :     0.008101  f :     0.052321
      f+1     :     0.008952
      f-1     :     0.005787
      f+2     :     0.009238
      f-2     :     0.006900
      f+3     :     0.008560
      f-3     :     0.004782
 31 C s       :     2.764371  s :     2.764371
      pz      :     0.993862  p :     3.006686
      px      :     1.000648
      py      :     1.012176
      dz2     :     0.101654  d :     0.440610
      dxz     :     0.079198
      dyz     :     0.056751
      dx2y2   :     0.115533
      dxy     :     0.087474
      f0      :     0.005589  f :     0.048077
      f+1     :     0.006286
      f-1     :     0.002531
      f+2     :     0.010072
      f-2     :     0.008475
      f+3     :     0.007346
      f-3     :     0.007778
 32 C s       :     2.768191  s :     2.768191
      pz      :     1.010600  p :     3.020070
      px      :     0.994127
      py      :     1.015343
      dz2     :     0.075177  d :     0.418933
      dxz     :     0.093203
      dyz     :     0.084893
      dx2y2   :     0.054574
      dxy     :     0.111085
      f0      :     0.006658  f :     0.045916
      f+1     :     0.007509
      f-1     :     0.005225
      f+2     :     0.006042
      f-2     :     0.006657
      f+3     :     0.007221
      f-3     :     0.006604
 33 C s       :     2.797395  s :     2.797395
      pz      :     0.998809  p :     2.985698
      px      :     0.978935
      py      :     1.007954
      dz2     :     0.073274  d :     0.406880
      dxz     :     0.111420
      dyz     :     0.048545
      dx2y2   :     0.107898
      dxy     :     0.065742
      f0      :     0.005134  f :     0.043446
      f+1     :     0.006810
      f-1     :     0.005141
      f+2     :     0.007376
      f-2     :     0.006149
      f+3     :     0.004767
      f-3     :     0.008070
 34 C s       :     2.760285  s :     2.760285
      pz      :     1.019724  p :     3.003598
      px      :     0.978909
      py      :     1.004965
      dz2     :     0.095813  d :     0.426956
      dxz     :     0.080406
      dyz     :     0.082412
      dx2y2   :     0.078907
      dxy     :     0.089419
      f0      :     0.006908  f :     0.049071
      f+1     :     0.007993
      f-1     :     0.007633
      f+2     :     0.007876
      f-2     :     0.005804
      f+3     :     0.007787
      f-3     :     0.005070
 35 H s       :     0.810248  s :     0.810248
      pz      :     0.011916  p :     0.060106
      px      :     0.021271
      py      :     0.026919
 36 H s       :     0.809627  s :     0.809627
      pz      :     0.022060  p :     0.059442
      px      :     0.015043
      py      :     0.022339
 37 H s       :     0.817624  s :     0.817624
      pz      :     0.035155  p :     0.060744
      px      :     0.012111
      py      :     0.013478
 38 H s       :     0.808224  s :     0.808224
      pz      :     0.021012  p :     0.072582
      px      :     0.017798
      py      :     0.033772
 39 H s       :     0.818109  s :     0.818109
      pz      :     0.025794  p :     0.064920
      px      :     0.018203
      py      :     0.020923
 40 H s       :     0.817461  s :     0.817461
      pz      :     0.017965  p :     0.072680
      px      :     0.027098
      py      :     0.027617
 41 H s       :     0.812456  s :     0.812456
      pz      :     0.015103  p :     0.062208
      px      :     0.012659
      py      :     0.034446
 42 H s       :     0.813568  s :     0.813568
      pz      :     0.022947  p :     0.051660
      px      :     0.017943
      py      :     0.010770
 43 H s       :     0.805390  s :     0.805390
      pz      :     0.013917  p :     0.065320
      px      :     0.018190
      py      :     0.033213
 44 H s       :     0.809128  s :     0.809128
      pz      :     0.029519  p :     0.068901
      px      :     0.016514
      py      :     0.022869
 45 C s       :     2.766911  s :     2.766911
      pz      :     0.988664  p :     2.992893
      px      :     1.008245
      py      :     0.995984
      dz2     :     0.074464  d :     0.448911
      dxz     :     0.093294
      dyz     :     0.079597
      dx2y2   :     0.080813
      dxy     :     0.120743
      f0      :     0.004698  f :     0.050659
      f+1     :     0.006943
      f-1     :     0.007333
      f+2     :     0.006529
      f-2     :     0.007348
      f+3     :     0.011017
      f-3     :     0.006791
 46 C s       :     2.783598  s :     2.783598
      pz      :     0.985855  p :     2.991973
      px      :     1.005961
      py      :     1.000157
      dz2     :     0.090378  d :     0.422365
      dxz     :     0.102399
      dyz     :     0.042539
      dx2y2   :     0.113828
      dxy     :     0.073221
      f0      :     0.005036  f :     0.046117
      f+1     :     0.006318
      f-1     :     0.005804
      f+2     :     0.005167
      f-2     :     0.008209
      f+3     :     0.007829
      f-3     :     0.007755
 47 C s       :     2.785822  s :     2.785822
      pz      :     1.000781  p :     3.008071
      px      :     0.999003
      py      :     1.008288
      dz2     :     0.059233  d :     0.381236
      dxz     :     0.077548
      dyz     :     0.091803
      dx2y2   :     0.087314
      dxy     :     0.065338
      f0      :     0.005963  f :     0.040889
      f+1     :     0.005485
      f-1     :     0.005119
      f+2     :     0.006812
      f-2     :     0.005465
      f+3     :     0.005507
      f-3     :     0.006538
 48 C s       :     2.780903  s :     2.780903
      pz      :     0.990994  p :     2.997619
      px      :     1.001147
      py      :     1.005478
      dz2     :     0.111129  d :     0.421182
      dxz     :     0.069477
      dyz     :     0.046126
      dx2y2   :     0.084423
      dxy     :     0.110027
      f0      :     0.004976  f :     0.045319
      f+1     :     0.006017
      f-1     :     0.005230
      f+2     :     0.007796
      f-2     :     0.006661
      f+3     :     0.008535
      f-3     :     0.006105
 49 C s       :     2.756864  s :     2.756864
      pz      :     1.009915  p :     3.012496
      px      :     0.992156
      py      :     1.010424
      dz2     :     0.058397  d :     0.428320
      dxz     :     0.112177
      dyz     :     0.081949
      dx2y2   :     0.109305
      dxy     :     0.066494
      f0      :     0.006043  f :     0.047327
      f+1     :     0.007774
      f-1     :     0.005068
      f+2     :     0.007863
      f-2     :     0.005672
      f+3     :     0.006812
      f-3     :     0.008096
 50 H s       :     0.815326  s :     0.815326
      pz      :     0.016976  p :     0.067604
      px      :     0.023318
      py      :     0.027310
 51 H s       :     0.812292  s :     0.812292
      pz      :     0.025834  p :     0.054279
      px      :     0.013429
      py      :     0.015016
 52 H s       :     0.811514  s :     0.811514
      pz      :     0.031459  p :     0.059996
      px      :     0.013767
      py      :     0.014770
 53 H s       :     0.811649  s :     0.811649
      pz      :     0.012684  p :     0.062488
      px      :     0.014164
      py      :     0.035639
 54 H s       :     0.819669  s :     0.819669
      pz      :     0.018992  p :     0.073812
      px      :     0.036645
      py      :     0.018175
 55 H s       :     0.813982  s :     0.813982
      pz      :     0.023463  p :     0.062933
      px      :     0.013484
      py      :     0.025986
 56 H s       :     0.815679  s :     0.815679
      pz      :     0.014246  p :     0.065192
      px      :     0.020253
      py      :     0.030693
 57 H s       :     0.814942  s :     0.814942
      pz      :     0.032369  p :     0.056054
      px      :     0.011827
      py      :     0.011857
 58 H s       :     0.814500  s :     0.814500
      pz      :     0.023356  p :     0.076688
      px      :     0.018184
      py      :     0.035148
 59 H s       :     0.813129  s :     0.813129
      pz      :     0.024849  p :     0.065442
      px      :     0.025572
      py      :     0.015020
 60 C s       :     2.770839  s :     2.770839
      pz      :     1.003078  p :     2.999292
      px      :     0.987996
      py      :     1.008218
      dz2     :     0.093722  d :     0.426051
      dxz     :     0.098576
      dyz     :     0.093269
      dx2y2   :     0.079239
      dxy     :     0.061245
      f0      :     0.008710  f :     0.046549
      f+1     :     0.009419
      f-1     :     0.007424
      f+2     :     0.005629
      f-2     :     0.005257
      f+3     :     0.004270
      f-3     :     0.005840
 61 C s       :     2.777021  s :     2.777021
      pz      :     1.002552  p :     3.005443
      px      :     0.998259
      py      :     1.004632
      dz2     :     0.092638  d :     0.415181
      dxz     :     0.094174
      dyz     :     0.066209
      dx2y2   :     0.088271
      dxy     :     0.073888
      f0      :     0.006657  f :     0.045188
      f+1     :     0.007762
      f-1     :     0.006475
      f+2     :     0.004037
      f-2     :     0.007938
      f+3     :     0.007022
      f-3     :     0.005298
 62 C s       :     2.797264  s :     2.797264
      pz      :     0.993863  p :     3.001741
      px      :     0.991718
      py      :     1.016160
      dz2     :     0.097145  d :     0.397177
      dxz     :     0.097393
      dyz     :     0.065174
      dx2y2   :     0.043081
      dxy     :     0.094383
      f0      :     0.008071  f :     0.041851
      f+1     :     0.007132
      f-1     :     0.005158
      f+2     :     0.007422
      f-2     :     0.006703
      f+3     :     0.003930
      f-3     :     0.003436
 63 C s       :     2.791661  s :     2.791661
      pz      :     0.987248  p :     3.005958
      px      :     0.992892
      py      :     1.025818
      dz2     :     0.066626  d :     0.390942
      dxz     :     0.089197
      dyz     :     0.091428
      dx2y2   :     0.068755
      dxy     :     0.074936
      f0      :     0.005770  f :     0.040689
      f+1     :     0.007909
      f-1     :     0.004728
      f+2     :     0.006681
      f-2     :     0.004684
      f+3     :     0.006121
      f-3     :     0.004796
 64 C s       :     2.775353  s :     2.775353
      pz      :     1.009502  p :     3.006663
      px      :     0.985665
      py      :     1.011497
      dz2     :     0.099914  d :     0.430227
      dxz     :     0.108203
      dyz     :     0.076146
      dx2y2   :     0.059056
      dxy     :     0.086908
      f0      :     0.007538  f :     0.046556
      f+1     :     0.011078
      f-1     :     0.007768
      f+2     :     0.004728
      f-2     :     0.005862
      f+3     :     0.004674
      f-3     :     0.004909
 65 H s       :     0.811153  s :     0.811153
      pz      :     0.016604  p :     0.063872
      px      :     0.028208
      py      :     0.019060
 66 H s       :     0.815356  s :     0.815356
      pz      :     0.018379  p :     0.068091
      px      :     0.015381
      py      :     0.034331
 67 H s       :     0.809617  s :     0.809617
      pz      :     0.029732  p :     0.068580
      px      :     0.017830
      py      :     0.021018
 68 H s       :     0.813851  s :     0.813851
      pz      :     0.014130  p :     0.063399
      px      :     0.014904
      py      :     0.034365
 69 H s       :     0.816199  s :     0.816199
      pz      :     0.013066  p :     0.059340
      px      :     0.025001
      py      :     0.021273
 70 H s       :     0.817265  s :     0.817265
      pz      :     0.014257  p :     0.062421
      px      :     0.017362
      py      :     0.030801
 71 H s       :     0.817367  s :     0.817367
      pz      :     0.017293  p :     0.064326
      px      :     0.017173
      py      :     0.029860
 72 H s       :     0.817935  s :     0.817935
      pz      :     0.028369  p :     0.067319
      px      :     0.014044
      py      :     0.024906
 73 H s       :     0.814656  s :     0.814656
      pz      :     0.015503  p :     0.064319
      px      :     0.015802
      py      :     0.033014
 74 H s       :     0.814858  s :     0.814858
      pz      :     0.015097  p :     0.059239
      px      :     0.023074
      py      :     0.021068
 75 C s       :     2.773213  s :     2.773213
      pz      :     1.006090  p :     2.986549
      px      :     0.980817
      py      :     0.999642
      dz2     :     0.119205  d :     0.450453
      dxz     :     0.052346
      dyz     :     0.085703
      dx2y2   :     0.078501
      dxy     :     0.114699
      f0      :     0.005837  f :     0.048907
      f+1     :     0.005201
      f-1     :     0.008155
      f+2     :     0.006661
      f-2     :     0.008314
      f+3     :     0.006811
      f-3     :     0.007928
 76 C s       :     2.767890  s :     2.767890
      pz      :     1.007371  p :     2.999819
      px      :     0.985572
      py      :     1.006876
      dz2     :     0.069063  d :     0.444280
      dxz     :     0.114938
      dyz     :     0.084118
      dx2y2   :     0.086126
      dxy     :     0.090036
      f0      :     0.007341  f :     0.049414
      f+1     :     0.006828
      f-1     :     0.006096
      f+2     :     0.006595
      f-2     :     0.008050
      f+3     :     0.007740
      f-3     :     0.006763
 77 C s       :     2.769940  s :     2.769940
      pz      :     1.009352  p :     3.008540
      px      :     0.998652
      py      :     1.000537
      dz2     :     0.100500  d :     0.415472
      dxz     :     0.071593
      dyz     :     0.050089
      dx2y2   :     0.088593
      dxy     :     0.104697
      f0      :     0.006076  f :     0.046022
      f+1     :     0.005070
      f-1     :     0.002626
      f+2     :     0.007916
      f-2     :     0.009339
      f+3     :     0.007782
      f-3     :     0.007212
 78 C s       :     2.780193  s :     2.780193
      pz      :     1.007178  p :     2.991963
      px      :     0.986442
      py      :     0.998343
      dz2     :     0.051053  d :     0.428091
      dxz     :     0.100935
      dyz     :     0.092272
      dx2y2   :     0.085250
      dxy     :     0.098580
      f0      :     0.004399  f :     0.045836
      f+1     :     0.004916
      f-1     :     0.008290
      f+2     :     0.005766
      f-2     :     0.006448
      f+3     :     0.007001
      f-3     :     0.009016
 79 C s       :     2.778489  s :     2.778489
      pz      :     1.003850  p :     2.999031
      px      :     1.000358
      py      :     0.994823
      dz2     :     0.055764  d :     0.422572
      dxz     :     0.085819
      dyz     :     0.098541
      dx2y2   :     0.085740
      dxy     :     0.096708
      f0      :     0.004045  f :     0.046302
      f+1     :     0.007908
      f-1     :     0.005127
      f+2     :     0.005770
      f-2     :     0.006942
      f+3     :     0.009362
      f-3     :     0.007149
 80 H s       :     0.813888  s :     0.813888
      pz      :     0.010528  p :     0.053737
      px      :     0.024903
      py      :     0.018306
 81 H s       :     0.813648  s :     0.813648
      pz      :     0.034257  p :     0.064037
      px      :     0.014071
      py      :     0.015709
 82 H s       :     0.808169  s :     0.808169
      pz      :     0.018918  p :     0.062478
      px      :     0.015849
      py      :     0.027710
 83 H s       :     0.809899  s :     0.809899
      pz      :     0.021302  p :     0.058470
      px      :     0.022399
      py      :     0.014770
 84 H s       :     0.807678  s :     0.807678
      pz      :     0.017389  p :     0.064303
      px      :     0.018368
      py      :     0.028546
 85 H s       :     0.812570  s :     0.812570
      pz      :     0.038230  p :     0.067139
      px      :     0.013901
      py      :     0.015008
 86 H s       :     0.816376  s :     0.816376
      pz      :     0.019851  p :     0.061049
      px      :     0.026471
      py      :     0.014727
 87 H s       :     0.816831  s :     0.816831
      pz      :     0.025296  p :     0.062022
      px      :     0.017036
      py      :     0.019690
 88 H s       :     0.814805  s :     0.814805
      pz      :     0.027792  p :     0.060500
      px      :     0.017945
      py      :     0.014763
 89 H s       :     0.813705  s :     0.813705
      pz      :     0.021440  p :     0.063235
      px      :     0.014536
      py      :     0.027259


                      *****************************
                      * 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      6.2024     6.0000    -0.2024     4.0083     3.6847     0.3236
  1 C      6.1577     6.0000    -0.1577     4.0051     3.6856     0.3195
  2 C      6.1529     6.0000    -0.1529     3.9995     3.6724     0.3270
  3 C      6.1715     6.0000    -0.1715     4.0300     3.7142     0.3159
  4 C      6.1364     6.0000    -0.1364     4.0000     3.6848     0.3151
  5 H      0.9119     1.0000     0.0881     0.9839     0.9330     0.0509
  6 H      0.9239     1.0000     0.0761     0.9849     0.9299     0.0549
  7 H      0.9025     1.0000     0.0975     0.9842     0.9326     0.0516
  8 H      0.9239     1.0000     0.0761     0.9850     0.9318     0.0533
  9 H      0.9634     1.0000     0.0366     1.0144     0.9566     0.0578
 10 H      0.8929     1.0000     0.1071     0.9778     0.9241     0.0537
 11 H      0.9249     1.0000     0.0751     0.9853     0.9328     0.0525
 12 H      0.9059     1.0000     0.0941     0.9852     0.9363     0.0489
 13 H      0.9011     1.0000     0.0989     0.9853     0.9362     0.0491
 14 H      0.9324     1.0000     0.0676     0.9909     0.9395     0.0514
 15 C      6.1447     6.0000    -0.1447     4.0110     3.6890     0.3220
 16 C      6.1899     6.0000    -0.1899     4.0130     3.6906     0.3223
 17 C      6.1458     6.0000    -0.1458     3.9792     3.6617     0.3175
 18 C      6.1559     6.0000    -0.1559     4.0132     3.6990     0.3142
 19 C      6.1821     6.0000    -0.1821     4.0101     3.6913     0.3189
 20 H      0.9044     1.0000     0.0956     0.9825     0.9294     0.0531
 21 H      0.9136     1.0000     0.0864     0.9841     0.9305     0.0537
 22 H      0.9259     1.0000     0.0741     0.9831     0.9296     0.0535
 23 H      0.9051     1.0000     0.0949     0.9826     0.9331     0.0495
 24 H      0.9425     1.0000     0.0575     0.9831     0.9284     0.0547
 25 H      0.9138     1.0000     0.0862     0.9835     0.9333     0.0502
 26 H      0.9150     1.0000     0.0850     0.9850     0.9344     0.0506
 27 H      0.9217     1.0000     0.0783     0.9824     0.9282     0.0542
 28 H      0.9111     1.0000     0.0889     0.9840     0.9321     0.0519
 29 H      0.9239     1.0000     0.0761     0.9819     0.9280     0.0539
 30 C      6.1554     6.0000    -0.1554     4.0073     3.6893     0.3181
 31 C      6.1960     6.0000    -0.1960     3.9756     3.6472     0.3284
 32 C      6.2499     6.0000    -0.2499     4.0231     3.6926     0.3305
 33 C      6.1494     6.0000    -0.1494     3.9831     3.6470     0.3362
 34 C      6.1356     6.0000    -0.1356     4.0547     3.7415     0.3132
 35 H      0.9099     1.0000     0.0901     0.9866     0.9340     0.0526
 36 H      0.9262     1.0000     0.0738     0.9863     0.9315     0.0548
 37 H      0.9030     1.0000     0.0970     0.9740     0.9203     0.0536
 38 H      0.9317     1.0000     0.0683     0.9835     0.9319     0.0517
 39 H      0.9099     1.0000     0.0901     0.9814     0.9290     0.0524
 40 H      0.8998     1.0000     0.1002     0.9702     0.9221     0.0481
 41 H      0.9129     1.0000     0.0871     0.9851     0.9317     0.0533
 42 H      0.9023     1.0000     0.0977     0.9831     0.9250     0.0581
 43 H      0.9118     1.0000     0.0882     0.9893     0.9390     0.0503
 44 H      0.9057     1.0000     0.0943     0.9933     0.9441     0.0493
 45 C      6.1637     6.0000    -0.1637     3.9967     3.6783     0.3184
 46 C      6.1635     6.0000    -0.1635     3.9929     3.6696     0.3234
 47 C      6.1663     6.0000    -0.1663     4.0342     3.7110     0.3232
 48 C      6.1801     6.0000    -0.1801     3.9725     3.6442     0.3283
 49 C      6.1644     6.0000    -0.1644     3.9898     3.6747     0.3152
 50 H      0.9118     1.0000     0.0882     0.9831     0.9330     0.0501
 51 H      0.9220     1.0000     0.0780     0.9822     0.9261     0.0561
 52 H      0.9136     1.0000     0.0864     0.9838     0.9301     0.0537
 53 H      0.9163     1.0000     0.0837     0.9883     0.9353     0.0530
 54 H      0.8963     1.0000     0.1037     0.9895     0.9418     0.0477
 55 H      0.9155     1.0000     0.0845     0.9891     0.9360     0.0531
 56 H      0.9112     1.0000     0.0888     0.9849     0.9324     0.0525
 57 H      0.9297     1.0000     0.0703     0.9887     0.9310     0.0577
 58 H      0.9233     1.0000     0.0767     0.9993     0.9497     0.0496
 59 H      0.9202     1.0000     0.0798     0.9833     0.9309     0.0524
 60 C      6.1426     6.0000    -0.1426     3.9973     3.6797     0.3176
 61 C      6.1576     6.0000    -0.1576     4.0007     3.6825     0.3182
 62 C      6.1968     6.0000    -0.1968     4.0042     3.6750     0.3292
 63 C      6.1904     6.0000    -0.1904     3.9944     3.6676     0.3268
 64 C      6.1987     6.0000    -0.1987     3.9986     3.6750     0.3235
 65 H      0.9159     1.0000     0.0841     0.9878     0.9359     0.0519
 66 H      0.9123     1.0000     0.0877     0.9864     0.9359     0.0505
 67 H      0.9154     1.0000     0.0846     0.9888     0.9381     0.0507
 68 H      0.9114     1.0000     0.0886     0.9853     0.9337     0.0517
 69 H      0.9131     1.0000     0.0869     0.9837     0.9294     0.0544
 70 H      0.9024     1.0000     0.0976     0.9845     0.9323     0.0523
 71 H      0.9103     1.0000     0.0897     0.9838     0.9309     0.0529
 72 H      0.9086     1.0000     0.0914     0.9873     0.9359     0.0513
 73 H      0.9203     1.0000     0.0797     0.9867     0.9332     0.0535
 74 H      0.9041     1.0000     0.0959     0.9804     0.9273     0.0531
 75 C      6.1524     6.0000    -0.1524     4.0114     3.6917     0.3197
 76 C      6.1918     6.0000    -0.1918     4.0164     3.6965     0.3199
 77 C      6.1632     6.0000    -0.1632     3.9907     3.6726     0.3181
 78 C      6.1794     6.0000    -0.1794     3.9988     3.6740     0.3248
 79 C      6.1732     6.0000    -0.1732     4.0117     3.6921     0.3196
 80 H      0.9216     1.0000     0.0784     0.9829     0.9265     0.0564
 81 H      0.9113     1.0000     0.0887     0.9835     0.9318     0.0516
 82 H      0.9047     1.0000     0.0953     0.9839     0.9320     0.0519
 83 H      0.9139     1.0000     0.0861     0.9823     0.9283     0.0540
 84 H      0.9185     1.0000     0.0815     0.9891     0.9365     0.0527
 85 H      0.9185     1.0000     0.0815     1.0000     0.9482     0.0517
 86 H      0.9148     1.0000     0.0852     0.9821     0.9287     0.0534
 87 H      0.9144     1.0000     0.0856     0.9831     0.9299     0.0531
 88 H      0.9071     1.0000     0.0929     0.9871     0.9347     0.0524
 89 H      0.9182     1.0000     0.0818     0.9853     0.9331     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9079 B(  0-C ,  4-C ) :   0.9043 B(  0-C ,  5-H ) :   0.9575 
B(  0-C ,  6-H ) :   0.9504 B(  1-C ,  2-C ) :   0.9065 B(  1-C ,  7-H ) :   0.9465 
B(  1-C ,  8-H ) :   0.9489 B(  2-C ,  3-C ) :   0.9056 B(  2-C ,  9-H ) :   0.9555 
B(  2-C , 10-H ) :   0.9337 B(  3-C ,  4-C ) :   0.9157 B(  3-C , 11-H ) :   0.9566 
B(  3-C , 12-H ) :   0.9558 B(  4-C , 13-H ) :   0.9432 B(  4-C , 14-H ) :   0.9550 
B( 15-C , 16-C ) :   0.9047 B( 15-C , 19-C ) :   0.9188 B( 15-C , 20-H ) :   0.9462 
B( 15-C , 21-H ) :   0.9478 B( 16-C , 17-C ) :   0.8911 B( 16-C , 22-H ) :   0.9512 
B( 16-C , 23-H ) :   0.9529 B( 17-C , 18-C ) :   0.9139 B( 17-C , 24-H ) :   0.9526 
B( 17-C , 25-H ) :   0.9514 B( 18-C , 19-C ) :   0.9132 B( 18-C , 26-H ) :   0.9501 
B( 18-C , 27-H ) :   0.9523 B( 19-C , 28-H ) :   0.9498 B( 19-C , 29-H ) :   0.9575 
B( 30-C , 31-C ) :   0.8873 B( 30-C , 34-C ) :   0.9358 B( 30-C , 35-H ) :   0.9510 
B( 30-C , 36-H ) :   0.9499 B( 31-C , 32-C ) :   0.9120 B( 31-C , 37-H ) :   0.9331 
B( 31-C , 38-H ) :   0.9587 B( 32-C , 33-C ) :   0.8811 B( 32-C , 39-H ) :   0.9475 
B( 32-C , 40-H ) :   0.9591 B( 33-C , 34-C ) :   0.9115 B( 33-C , 41-H ) :   0.9567 
B( 33-C , 42-H ) :   0.9373 B( 34-C , 43-H ) :   0.9572 B( 34-C , 44-H ) :   0.9456 
B( 45-C , 46-C ) :   0.9069 B( 45-C , 49-C ) :   0.9055 B( 45-C , 50-H ) :   0.9553 
B( 45-C , 51-H ) :   0.9478 B( 46-C , 47-C ) :   0.9107 B( 46-C , 52-H ) :   0.9487 
B( 46-C , 53-H ) :   0.9520 B( 47-C , 48-C ) :   0.9040 B( 47-C , 54-H ) :   0.9542 
B( 47-C , 55-H ) :   0.9539 B( 48-C , 49-C ) :   0.8890 B( 48-C , 56-H ) :   0.9520 
B( 48-C , 57-H ) :   0.9458 B( 49-C , 58-H ) :   0.9616 B( 49-C , 59-H ) :   0.9504 
B( 60-C , 61-C ) :   0.9089 B( 60-C , 64-C ) :   0.9119 B( 60-C , 65-H ) :   0.9482 
B( 60-C , 66-H ) :   0.9521 B( 61-C , 62-C ) :   0.9097 B( 61-C , 67-H ) :   0.9534 
B( 61-C , 68-H ) :   0.9469 B( 62-C , 63-C ) :   0.8992 B( 62-C , 69-H ) :   0.9481 
B( 62-C , 70-H ) :   0.9473 B( 63-C , 64-C ) :   0.9000 B( 63-C , 71-H ) :   0.9504 
B( 63-C , 72-H ) :   0.9533 B( 64-C , 73-H ) :   0.9548 B( 64-C , 74-H ) :   0.9440 
B( 75-C , 76-C ) :   0.9196 B( 75-C , 79-C ) :   0.9155 B( 75-C , 80-H ) :   0.9461 
B( 75-C , 81-H ) :   0.9506 B( 76-C , 77-C ) :   0.9073 B( 76-C , 82-H ) :   0.9466 
B( 76-C , 83-H ) :   0.9489 B( 77-C , 78-C ) :   0.8986 B( 77-C , 84-H ) :   0.9494 
B( 77-C , 85-H ) :   0.9495 B( 78-C , 79-C ) :   0.9111 B( 78-C , 86-H ) :   0.9523 
B( 78-C , 87-H ) :   0.9526 B( 79-C , 88-H ) :   0.9473 B( 79-C , 89-H ) :   0.9506 



                *******************************************
                * 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 :   -0.246427
   1 C :   -0.209426
   2 C :   -0.203505
   3 C :   -0.220185
   4 C :   -0.189457
   5 H :    0.114387
   6 H :    0.102745
   7 H :    0.120819
   8 H :    0.101371
   9 H :    0.067286
  10 H :    0.125112
  11 H :    0.100897
  12 H :    0.117944
  13 H :    0.119928
  14 H :    0.094505
  15 C :   -0.196915
  16 C :   -0.242895
  17 C :   -0.207634
  18 C :   -0.201409
  19 C :   -0.233172
  20 H :    0.117442
  21 H :    0.110656
  22 H :    0.102544
  23 H :    0.120064
  24 H :    0.093132
  25 H :    0.111232
  26 H :    0.110730
  27 H :    0.103668
  28 H :    0.114377
  29 H :    0.103655
  30 C :   -0.203123
  31 C :   -0.244843
  32 C :   -0.299334
  33 C :   -0.196102
  34 C :   -0.197622
  35 H :    0.113629
  36 H :    0.100917
  37 H :    0.120700
  38 H :    0.099275
  39 H :    0.116378
  40 H :    0.128975
  41 H :    0.110108
  42 H :    0.119100
  43 H :    0.112753
  44 H :    0.118914
  45 C :   -0.215420
  46 C :   -0.208111
  47 C :   -0.218881
  48 C :   -0.230327
  49 C :   -0.217716
  50 H :    0.112564
  51 H :    0.105606
  52 H :    0.108353
  53 H :    0.108208
  54 H :    0.125271
  55 H :    0.111113
  56 H :    0.113129
  57 H :    0.098229
  58 H :    0.103889
  59 H :    0.106336
  60 C :   -0.199449
  61 C :   -0.207079
  62 C :   -0.239494
  63 C :   -0.239205
  64 C :   -0.244016
  65 H :    0.109210
  66 H :    0.112813
  67 H :    0.109748
  68 H :    0.111198
  69 H :    0.110778
  70 H :    0.119476
  71 H :    0.114354
  72 H :    0.115916
  73 H :    0.107076
  74 H :    0.118496
  75 C :   -0.203766
  76 C :   -0.238870
  77 C :   -0.218838
  78 C :   -0.226435
  79 C :   -0.220174
  80 H :    0.104950
  81 H :    0.111961
  82 H :    0.119533
  83 H :    0.109662
  84 H :    0.106426
  85 H :    0.109280
  86 H :    0.109786
  87 H :    0.111031
  88 H :    0.115904
  89 H :    0.106294
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.272759
   1 C :   -0.279730
   2 C :   -0.257205
   3 C :   -0.263529
   4 C :   -0.253604
   5 H :    0.126248
   6 H :    0.136198
   7 H :    0.133724
   8 H :    0.137811
   9 H :    0.137811
  10 H :    0.138958
  11 H :    0.135165
  12 H :    0.123811
  13 H :    0.129611
  14 H :    0.132475
  15 C :   -0.260964
  16 C :   -0.255129
  17 C :   -0.273257
  18 C :   -0.276539
  19 C :   -0.278512
  20 H :    0.140004
  21 H :    0.136435
  22 H :    0.131662
  23 H :    0.126122
  24 H :    0.137278
  25 H :    0.130008
  26 H :    0.131665
  27 H :    0.142750
  28 H :    0.130136
  29 H :    0.138725
  30 C :   -0.284568
  31 C :   -0.279599
  32 C :   -0.273137
  33 C :   -0.253574
  34 C :   -0.259693
  35 H :    0.140308
  36 H :    0.141719
  37 H :    0.131985
  38 H :    0.128162
  39 H :    0.126375
  40 H :    0.118349
  41 H :    0.135182
  42 H :    0.147445
  43 H :    0.138557
  44 H :    0.130477
  45 C :   -0.279470
  46 C :   -0.263464
  47 C :   -0.235338
  48 C :   -0.264987
  49 C :   -0.264774
  50 H :    0.125717
  51 H :    0.146389
  52 H :    0.138945
  53 H :    0.136121
  54 H :    0.114482
  55 H :    0.133294
  56 H :    0.128727
  57 H :    0.140605
  58 H :    0.116238
  59 H :    0.131369
  60 C :   -0.262330
  61 C :   -0.261980
  62 C :   -0.257796
  63 C :   -0.249244
  64 C :   -0.278995
  65 H :    0.135408
  66 H :    0.124982
  67 H :    0.131123
  68 H :    0.132446
  69 H :    0.135387
  70 H :    0.130324
  71 H :    0.128050
  72 H :    0.124102
  73 H :    0.131286
  74 H :    0.136464
  75 C :   -0.279864
  76 C :   -0.281950
  77 C :   -0.259793
  78 C :   -0.266106
  79 C :   -0.266379
  80 H :    0.144969
  81 H :    0.131514
  82 H :    0.139437
  83 H :    0.142209
  84 H :    0.137639
  85 H :    0.129251
  86 H :    0.132996
  87 H :    0.131804
  88 H :    0.135183
  89 H :    0.132652

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774238  s :     2.774238
      pz      :     1.014741  p :     3.011623
      px      :     1.000255
      py      :     0.996627
      dz2     :     0.055243  d :     0.439858
      dxz     :     0.109775
      dyz     :     0.088068
      dx2y2   :     0.103155
      dxy     :     0.083618
      f0      :     0.005250  f :     0.047039
      f+1     :     0.007444
      f-1     :     0.005781
      f+2     :     0.006636
      f-2     :     0.006220
      f+3     :     0.008788
      f-3     :     0.006921
  1 C s       :     2.772646  s :     2.772646
      pz      :     1.010607  p :     3.026399
      px      :     1.010632
      py      :     1.005159
      dz2     :     0.103670  d :     0.431245
      dxz     :     0.087770
      dyz     :     0.054550
      dx2y2   :     0.105694
      dxy     :     0.079561
      f0      :     0.004044  f :     0.049440
      f+1     :     0.008284
      f-1     :     0.006329
      f+2     :     0.007171
      f-2     :     0.009103
      f+3     :     0.006176
      f-3     :     0.008333
  2 C s       :     2.789753  s :     2.789753
      pz      :     1.013386  p :     3.018703
      px      :     0.996151
      py      :     1.009166
      dz2     :     0.062005  d :     0.404242
      dxz     :     0.095654
      dyz     :     0.087811
      dx2y2   :     0.072421
      dxy     :     0.086349
      f0      :     0.007005  f :     0.044508
      f+1     :     0.006397
      f-1     :     0.005381
      f+2     :     0.006768
      f-2     :     0.006221
      f+3     :     0.006241
      f-3     :     0.006495
  3 C s       :     2.764906  s :     2.764906
      pz      :     1.004167  p :     3.026961
      px      :     1.011258
      py      :     1.011535
      dz2     :     0.102567  d :     0.423844
      dxz     :     0.079273
      dyz     :     0.046103
      dx2y2   :     0.099343
      dxy     :     0.096558
      f0      :     0.005721  f :     0.047818
      f+1     :     0.005096
      f-1     :     0.006574
      f+2     :     0.008162
      f-2     :     0.005472
      f+3     :     0.007156
      f-3     :     0.009638
  4 C s       :     2.771275  s :     2.771275
      pz      :     1.005385  p :     3.021049
      px      :     1.010461
      py      :     1.005202
      dz2     :     0.057965  d :     0.412803
      dxz     :     0.102337
      dyz     :     0.083140
      dx2y2   :     0.091617
      dxy     :     0.077743
      f0      :     0.004137  f :     0.048477
      f+1     :     0.007352
      f-1     :     0.007188
      f+2     :     0.008303
      f-2     :     0.004505
      f+3     :     0.007453
      f-3     :     0.009540
  5 H s       :     0.805405  s :     0.805405
      pz      :     0.024383  p :     0.068348
      px      :     0.027869
      py      :     0.016096
  6 H s       :     0.801192  s :     0.801192
      pz      :     0.020058  p :     0.062610
      px      :     0.015575
      py      :     0.026977
  7 H s       :     0.803529  s :     0.803529
      pz      :     0.013613  p :     0.062747
      px      :     0.013277
      py      :     0.035857
  8 H s       :     0.798789  s :     0.798789
      pz      :     0.031310  p :     0.063399
      px      :     0.014670
      py      :     0.017420
  9 H s       :     0.797212  s :     0.797212
      pz      :     0.022085  p :     0.064977
      px      :     0.017010
      py      :     0.025882
 10 H s       :     0.803258  s :     0.803258
      pz      :     0.018063  p :     0.057784
      px      :     0.025578
      py      :     0.014144
 11 H s       :     0.797684  s :     0.797684
      pz      :     0.034245  p :     0.067151
      px      :     0.016076
      py      :     0.016830
 12 H s       :     0.802538  s :     0.802538
      pz      :     0.016933  p :     0.073651
      px      :     0.019029
      py      :     0.037688
 13 H s       :     0.802479  s :     0.802479
      pz      :     0.031730  p :     0.067910
      px      :     0.021423
      py      :     0.014756
 14 H s       :     0.799222  s :     0.799222
      pz      :     0.024971  p :     0.068303
      px      :     0.016320
      py      :     0.027012
 15 C s       :     2.785177  s :     2.785177
      pz      :     1.001614  p :     3.018381
      px      :     1.012827
      py      :     1.003941
      dz2     :     0.062272  d :     0.410677
      dxz     :     0.105710
      dyz     :     0.097890
      dx2y2   :     0.065107
      dxy     :     0.079698
      f0      :     0.008464  f :     0.046729
      f+1     :     0.004629
      f-1     :     0.008725
      f+2     :     0.006470
      f-2     :     0.006867
      f+3     :     0.003575
      f-3     :     0.008000
 16 C s       :     2.773452  s :     2.773452
      pz      :     0.996549  p :     3.028794
      px      :     1.019201
      py      :     1.013044
      dz2     :     0.102957  d :     0.406946
      dxz     :     0.075877
      dyz     :     0.083798
      dx2y2   :     0.085724
      dxy     :     0.058589
      f0      :     0.006979  f :     0.045937
      f+1     :     0.008375
      f-1     :     0.010650
      f+2     :     0.005273
      f-2     :     0.004725
      f+3     :     0.006574
      f-3     :     0.003361
 17 C s       :     2.760690  s :     2.760690
      pz      :     0.989147  p :     3.026194
      px      :     1.016672
      py      :     1.020376
      dz2     :     0.090456  d :     0.435841
      dxz     :     0.084512
      dyz     :     0.112080
      dx2y2   :     0.090119
      dxy     :     0.058674
      f0      :     0.009145  f :     0.050532
      f+1     :     0.008056
      f-1     :     0.007795
      f+2     :     0.006144
      f-2     :     0.007062
      f+3     :     0.005820
      f-3     :     0.006511
 18 C s       :     2.762847  s :     2.762847
      pz      :     1.000395  p :     3.015437
      px      :     1.005120
      py      :     1.009922
      dz2     :     0.068917  d :     0.445701
      dxz     :     0.096108
      dyz     :     0.113253
      dx2y2   :     0.090375
      dxy     :     0.077049
      f0      :     0.010989  f :     0.052554
      f+1     :     0.005706
      f-1     :     0.007472
      f+2     :     0.006682
      f-2     :     0.007933
      f+3     :     0.005122
      f-3     :     0.008649
 19 C s       :     2.769070  s :     2.769070
      pz      :     1.002770  p :     3.018905
      px      :     1.014367
      py      :     1.001768
      dz2     :     0.127308  d :     0.440598
      dxz     :     0.078878
      dyz     :     0.093203
      dx2y2   :     0.105461
      dxy     :     0.035748
      f0      :     0.008179  f :     0.049940
      f+1     :     0.009434
      f-1     :     0.009679
      f+2     :     0.006405
      f-2     :     0.008404
      f+3     :     0.005035
      f-3     :     0.002802
 20 H s       :     0.801407  s :     0.801407
      pz      :     0.019983  p :     0.058589
      px      :     0.024782
      py      :     0.013824
 21 H s       :     0.802694  s :     0.802694
      pz      :     0.018328  p :     0.060871
      px      :     0.022767
      py      :     0.019777
 22 H s       :     0.802496  s :     0.802496
      pz      :     0.015993  p :     0.065843
      px      :     0.035426
      py      :     0.014424
 23 H s       :     0.802837  s :     0.802837
      pz      :     0.017021  p :     0.071041
      px      :     0.019740
      py      :     0.034280
 24 H s       :     0.796609  s :     0.796609
      pz      :     0.016585  p :     0.066113
      px      :     0.033380
      py      :     0.016148
 25 H s       :     0.800950  s :     0.800950
      pz      :     0.021990  p :     0.069042
      px      :     0.018550
      py      :     0.028502
 26 H s       :     0.800012  s :     0.800012
      pz      :     0.022202  p :     0.068322
      px      :     0.019503
      py      :     0.026618
 27 H s       :     0.799087  s :     0.799087
      pz      :     0.015843  p :     0.058163
      px      :     0.028613
      py      :     0.013706
 28 H s       :     0.804751  s :     0.804751
      pz      :     0.013596  p :     0.065113
      px      :     0.016007
      py      :     0.035511
 29 H s       :     0.797902  s :     0.797902
      pz      :     0.014257  p :     0.063373
      px      :     0.034808
      py      :     0.014309
 30 C s       :     2.766880  s :     2.766880
      pz      :     1.011916  p :     3.010747
      px      :     0.997871
      py      :     1.000960
      dz2     :     0.093914  d :     0.454900
      dxz     :     0.095681
      dyz     :     0.093539
      dx2y2   :     0.056051
      dxy     :     0.115714
      f0      :     0.008062  f :     0.052041
      f+1     :     0.009070
      f-1     :     0.005625
      f+2     :     0.009260
      f-2     :     0.006828
      f+3     :     0.008424
      f-3     :     0.004772
 31 C s       :     2.770964  s :     2.770964
      pz      :     1.005403  p :     3.029387
      px      :     1.001096
      py      :     1.022888
      dz2     :     0.096945  d :     0.431477
      dxz     :     0.079998
      dyz     :     0.054588
      dx2y2   :     0.113739
      dxy     :     0.086207
      f0      :     0.005301  f :     0.047771
      f+1     :     0.006394
      f-1     :     0.002479
      f+2     :     0.010027
      f-2     :     0.008534
      f+3     :     0.007451
      f-3     :     0.007586
 32 C s       :     2.774486  s :     2.774486
      pz      :     1.018683  p :     3.044301
      px      :     1.000514
      py      :     1.025105
      dz2     :     0.075342  d :     0.408754
      dxz     :     0.090624
      dyz     :     0.080975
      dx2y2   :     0.055473
      dxy     :     0.106340
      f0      :     0.006635  f :     0.045595
      f+1     :     0.007541
      f-1     :     0.005139
      f+2     :     0.006100
      f-2     :     0.006433
      f+3     :     0.007144
      f-3     :     0.006603
 33 C s       :     2.804125  s :     2.804125
      pz      :     1.010024  p :     3.009247
      px      :     0.979823
      py      :     1.019400
      dz2     :     0.071908  d :     0.397022
      dxz     :     0.108409
      dyz     :     0.046587
      dx2y2   :     0.104128
      dxy     :     0.065990
      f0      :     0.005214  f :     0.043180
      f+1     :     0.006654
      f-1     :     0.005081
      f+2     :     0.007375
      f-2     :     0.006095
      f+3     :     0.004790
      f-3     :     0.007970
 34 C s       :     2.766186  s :     2.766186
      pz      :     1.027153  p :     3.028212
      px      :     0.986087
      py      :     1.014972
      dz2     :     0.093421  d :     0.416471
      dxz     :     0.081065
      dyz     :     0.078771
      dx2y2   :     0.075594
      dxy     :     0.087620
      f0      :     0.007100  f :     0.048824
      f+1     :     0.007901
      f-1     :     0.007369
      f+2     :     0.007975
      f-2     :     0.005790
      f+3     :     0.007571
      f-3     :     0.005119
 35 H s       :     0.798312  s :     0.798312
      pz      :     0.012583  p :     0.061380
      px      :     0.021775
      py      :     0.027023
 36 H s       :     0.797475  s :     0.797475
      pz      :     0.022457  p :     0.060807
      px      :     0.015652
      py      :     0.022698
 37 H s       :     0.805936  s :     0.805936
      pz      :     0.035192  p :     0.062079
      px      :     0.012779
      py      :     0.014108
 38 H s       :     0.797654  s :     0.797654
      pz      :     0.021623  p :     0.074184
      px      :     0.018465
      py      :     0.034096
 39 H s       :     0.807341  s :     0.807341
      pz      :     0.026112  p :     0.066284
      px      :     0.018710
      py      :     0.021462
 40 H s       :     0.807480  s :     0.807480
      pz      :     0.018709  p :     0.074171
      px      :     0.027495
      py      :     0.027967
 41 H s       :     0.801510  s :     0.801510
      pz      :     0.015646  p :     0.063308
      px      :     0.013249
      py      :     0.034413
 42 H s       :     0.799953  s :     0.799953
      pz      :     0.023252  p :     0.052602
      px      :     0.018132
      py      :     0.011218
 43 H s       :     0.794850  s :     0.794850
      pz      :     0.014645  p :     0.066593
      px      :     0.018797
      py      :     0.033151
 44 H s       :     0.799326  s :     0.799326
      pz      :     0.029796  p :     0.070196
      px      :     0.017186
      py      :     0.023214
 45 C s       :     2.772469  s :     2.772469
      pz      :     1.000813  p :     3.017530
      px      :     1.014476
      py      :     1.002241
      dz2     :     0.073350  d :     0.439072
      dxz     :     0.091865
      dyz     :     0.075790
      dx2y2   :     0.079766
      dxy     :     0.118301
      f0      :     0.004720  f :     0.050399
      f+1     :     0.006853
      f-1     :     0.007241
      f+2     :     0.006488
      f-2     :     0.007323
      f+3     :     0.011058
      f-3     :     0.006716
 46 C s       :     2.789410  s :     2.789410
      pz      :     0.996251  p :     3.015721
      px      :     1.007366
      py      :     1.012103
      dz2     :     0.087527  d :     0.412488
      dxz     :     0.100869
      dyz     :     0.041491
      dx2y2   :     0.109493
      dxy     :     0.073108
      f0      :     0.005017  f :     0.045845
      f+1     :     0.006292
      f-1     :     0.005685
      f+2     :     0.005174
      f-2     :     0.008226
      f+3     :     0.007880
      f-3     :     0.007570
 47 C s       :     2.792036  s :     2.792036
      pz      :     1.009314  p :     3.032073
      px      :     1.005606
      py      :     1.017153
      dz2     :     0.059804  d :     0.370577
      dxz     :     0.074178
      dyz     :     0.087597
      dx2y2   :     0.085441
      dxy     :     0.063557
      f0      :     0.005913  f :     0.040652
      f+1     :     0.005489
      f-1     :     0.005133
      f+2     :     0.006736
      f-2     :     0.005392
      f+3     :     0.005488
      f-3     :     0.006502
 48 C s       :     2.787018  s :     2.787018
      pz      :     1.003199  p :     3.021865
      px      :     1.003814
      py      :     1.014852
      dz2     :     0.106702  d :     0.411072
      dxz     :     0.068985
      dyz     :     0.045055
      dx2y2   :     0.083382
      dxy     :     0.106947
      f0      :     0.004752  f :     0.045033
      f+1     :     0.006114
      f-1     :     0.005155
      f+2     :     0.007846
      f-2     :     0.006629
      f+3     :     0.008319
      f-3     :     0.006218
 49 C s       :     2.762813  s :     2.762813
      pz      :     1.019774  p :     3.036346
      px      :     0.998362
      py      :     1.018211
      dz2     :     0.059389  d :     0.418587
      dxz     :     0.108367
      dyz     :     0.078353
      dx2y2   :     0.104738
      dxy     :     0.067740
      f0      :     0.006011  f :     0.047027
      f+1     :     0.007706
      f-1     :     0.005138
      f+2     :     0.007551
      f-2     :     0.005715
      f+3     :     0.006775
      f-3     :     0.008130
 50 H s       :     0.805399  s :     0.805399
      pz      :     0.017634  p :     0.068884
      px      :     0.023752
      py      :     0.027499
 51 H s       :     0.798040  s :     0.798040
      pz      :     0.026099  p :     0.055571
      px      :     0.014048
      py      :     0.015424
 52 H s       :     0.799922  s :     0.799922
      pz      :     0.031501  p :     0.061134
      px      :     0.014361
      py      :     0.015272
 53 H s       :     0.800182  s :     0.800182
      pz      :     0.013338  p :     0.063697
      px      :     0.014706
      py      :     0.035653
 54 H s       :     0.810510  s :     0.810510
      pz      :     0.019616  p :     0.075008
      px      :     0.036584
      py      :     0.018808
 55 H s       :     0.802583  s :     0.802583
      pz      :     0.023766  p :     0.064123
      px      :     0.014081
      py      :     0.026276
 56 H s       :     0.804869  s :     0.804869
      pz      :     0.014888  p :     0.066404
      px      :     0.020657
      py      :     0.030858
 57 H s       :     0.802182  s :     0.802182
      pz      :     0.032397  p :     0.057213
      px      :     0.012368
      py      :     0.012447
 58 H s       :     0.805563  s :     0.805563
      pz      :     0.023955  p :     0.078199
      px      :     0.018914
      py      :     0.035330
 59 H s       :     0.801702  s :     0.801702
      pz      :     0.025338  p :     0.066928
      px      :     0.025934
      py      :     0.015657
 60 C s       :     2.776722  s :     2.776722
      pz      :     1.007394  p :     3.023028
      px      :     0.996123
      py      :     1.019511
      dz2     :     0.089751  d :     0.416307
      dxz     :     0.098320
      dyz     :     0.093068
      dx2y2   :     0.077560
      dxy     :     0.057608
      f0      :     0.008529  f :     0.046273
      f+1     :     0.009480
      f-1     :     0.007562
      f+2     :     0.005516
      f-2     :     0.005206
      f+3     :     0.004332
      f-3     :     0.005648
 61 C s       :     2.782774  s :     2.782774
      pz      :     1.010214  p :     3.029378
      px      :     1.003214
      py      :     1.015950
      dz2     :     0.090216  d :     0.404918
      dxz     :     0.091305
      dyz     :     0.065036
      dx2y2   :     0.086553
      dxy     :     0.071808
      f0      :     0.006683  f :     0.044910
      f+1     :     0.007654
      f-1     :     0.006369
      f+2     :     0.003997
      f-2     :     0.007982
      f+3     :     0.007012
      f-3     :     0.005214
 62 C s       :     2.803281  s :     2.803281
      pz      :     0.995798  p :     3.026374
      px      :     0.999788
      py      :     1.030788
      dz2     :     0.095539  d :     0.386531
      dxz     :     0.093877
      dyz     :     0.064945
      dx2y2   :     0.042043
      dxy     :     0.090127
      f0      :     0.008118  f :     0.041610
      f+1     :     0.007020
      f-1     :     0.005140
      f+2     :     0.007464
      f-2     :     0.006698
      f+3     :     0.003828
      f-3     :     0.003342
 63 C s       :     2.797936  s :     2.797936
      pz      :     0.994694  p :     3.030272
      px      :     0.996112
      py      :     1.039467
      dz2     :     0.065859  d :     0.380617
      dxz     :     0.087183
      dyz     :     0.087299
      dx2y2   :     0.066170
      dxy     :     0.074106
      f0      :     0.005778  f :     0.040418
      f+1     :     0.007915
      f-1     :     0.004615
      f+2     :     0.006595
      f-2     :     0.004657
      f+3     :     0.006042
      f-3     :     0.004817
 64 C s       :     2.781060  s :     2.781060
      pz      :     1.012367  p :     3.031673
      px      :     0.992401
      py      :     1.026906
      dz2     :     0.096209  d :     0.419975
      dxz     :     0.107441
      dyz     :     0.076199
      dx2y2   :     0.056029
      dxy     :     0.084097
      f0      :     0.007355  f :     0.046287
      f+1     :     0.011260
      f-1     :     0.007809
      f+2     :     0.004680
      f-2     :     0.005759
      f+3     :     0.004580
      f-3     :     0.004844
 65 H s       :     0.799373  s :     0.799373
      pz      :     0.017236  p :     0.065218
      px      :     0.028524
      py      :     0.019458
 66 H s       :     0.805684  s :     0.805684
      pz      :     0.018925  p :     0.069334
      px      :     0.016041
      py      :     0.034368
 67 H s       :     0.799098  s :     0.799098
      pz      :     0.030022  p :     0.069779
      px      :     0.018413
      py      :     0.021344
 68 H s       :     0.802979  s :     0.802979
      pz      :     0.014733  p :     0.064575
      px      :     0.015475
      py      :     0.034367
 69 H s       :     0.804196  s :     0.804196
      pz      :     0.013591  p :     0.060417
      px      :     0.025215
      py      :     0.021611
 70 H s       :     0.806254  s :     0.806254
      pz      :     0.014764  p :     0.063422
      px      :     0.017781
      py      :     0.030877
 71 H s       :     0.806466  s :     0.806466
      pz      :     0.017782  p :     0.065484
      px      :     0.017681
      py      :     0.030022
 72 H s       :     0.807380  s :     0.807380
      pz      :     0.028592  p :     0.068518
      px      :     0.014690
      py      :     0.025235
 73 H s       :     0.803061  s :     0.803061
      pz      :     0.016146  p :     0.065653
      px      :     0.016408
      py      :     0.033099
 74 H s       :     0.803186  s :     0.803186
      pz      :     0.015604  p :     0.060350
      px      :     0.023268
      py      :     0.021478
 75 C s       :     2.778911  s :     2.778911
      pz      :     1.014987  p :     3.011504
      px      :     0.990744
      py      :     1.005773
      dz2     :     0.115903  d :     0.440818
      dxz     :     0.053327
      dyz     :     0.082608
      dx2y2   :     0.079154
      dxy     :     0.109825
      f0      :     0.005810  f :     0.048631
      f+1     :     0.005156
      f-1     :     0.008021
      f+2     :     0.006639
      f-2     :     0.008392
      f+3     :     0.006854
      f-3     :     0.007759
 76 C s       :     2.773566  s :     2.773566
      pz      :     1.016222  p :     3.024708
      px      :     0.991784
      py      :     1.016702
      dz2     :     0.069928  d :     0.434487
      dxz     :     0.111795
      dyz     :     0.079365
      dx2y2   :     0.083978
      dxy     :     0.089422
      f0      :     0.007284  f :     0.049188
      f+1     :     0.006864
      f-1     :     0.006092
      f+2     :     0.006395
      f-2     :     0.008044
      f+3     :     0.007734
      f-3     :     0.006774
 77 C s       :     2.775950  s :     2.775950
      pz      :     1.019863  p :     3.032706
      px      :     1.003210
      py      :     1.009633
      dz2     :     0.096254  d :     0.405347
      dxz     :     0.071082
      dyz     :     0.048714
      dx2y2   :     0.086956
      dxy     :     0.102341
      f0      :     0.005773  f :     0.045790
      f+1     :     0.005173
      f-1     :     0.002663
      f+2     :     0.007902
      f-2     :     0.009310
      f+3     :     0.007613
      f-3     :     0.007356
 78 C s       :     2.785968  s :     2.785968
      pz      :     1.018575  p :     3.016200
      px      :     0.994642
      py      :     1.002983
      dz2     :     0.051578  d :     0.418381
      dxz     :     0.097103
      dyz     :     0.088591
      dx2y2   :     0.085803
      dxy     :     0.095305
      f0      :     0.004394  f :     0.045556
      f+1     :     0.004938
      f-1     :     0.008232
      f+2     :     0.005736
      f-2     :     0.006213
      f+3     :     0.006966
      f-3     :     0.009077
 79 C s       :     2.784318  s :     2.784318
      pz      :     1.015566  p :     3.023467
      px      :     1.004992
      py      :     1.002908
      dz2     :     0.055292  d :     0.412512
      dxz     :     0.083263
      dyz     :     0.094333
      dx2y2   :     0.086304
      dxy     :     0.093319
      f0      :     0.004028  f :     0.046082
      f+1     :     0.007828
      f-1     :     0.005135
      f+2     :     0.005717
      f-2     :     0.006785
      f+3     :     0.009483
      f-3     :     0.007106
 80 H s       :     0.800022  s :     0.800022
      pz      :     0.011101  p :     0.055009
      px      :     0.025215
      py      :     0.018693
 81 H s       :     0.803278  s :     0.803278
      pz      :     0.034212  p :     0.065208
      px      :     0.014694
      py      :     0.016301
 82 H s       :     0.796852  s :     0.796852
      pz      :     0.019300  p :     0.063711
      px      :     0.016395
      py      :     0.028016
 83 H s       :     0.798103  s :     0.798103
      pz      :     0.021748  p :     0.059688
      px      :     0.022640
      py      :     0.015300
 84 H s       :     0.796781  s :     0.796781
      pz      :     0.017917  p :     0.065580
      px      :     0.018860
      py      :     0.028803
 85 H s       :     0.802436  s :     0.802436
      pz      :     0.038058  p :     0.068313
      px      :     0.014600
      py      :     0.015655
 86 H s       :     0.804747  s :     0.804747
      pz      :     0.020269  p :     0.062257
      px      :     0.026683
      py      :     0.015305
 87 H s       :     0.804896  s :     0.804896
      pz      :     0.025624  p :     0.063300
      px      :     0.017568
      py      :     0.020108
 88 H s       :     0.803135  s :     0.803135
      pz      :     0.027967  p :     0.061682
      px      :     0.018383
      py      :     0.015332
 89 H s       :     0.802922  s :     0.802922
      pz      :     0.021806  p :     0.064426
      px      :     0.015156
      py      :     0.027465


                      *****************************
                      * 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      6.2464     6.0000    -0.2464     3.9812     3.6618     0.3194
  1 C      6.2094     6.0000    -0.2094     3.9946     3.6795     0.3151
  2 C      6.2035     6.0000    -0.2035     3.9957     3.6731     0.3226
  3 C      6.2202     6.0000    -0.2202     4.0099     3.6980     0.3119
  4 C      6.1895     6.0000    -0.1895     3.9825     3.6713     0.3112
  5 H      0.8856     1.0000     0.1144     0.9748     0.9251     0.0497
  6 H      0.8973     1.0000     0.1027     0.9776     0.9239     0.0537
  7 H      0.8792     1.0000     0.1208     0.9778     0.9273     0.0505
  8 H      0.8986     1.0000     0.1014     0.9755     0.9232     0.0522
  9 H      0.9327     1.0000     0.0673     1.0066     0.9503     0.0563
 10 H      0.8749     1.0000     0.1251     0.9733     0.9206     0.0528
 11 H      0.8991     1.0000     0.1009     0.9784     0.9269     0.0514
 12 H      0.8821     1.0000     0.1179     0.9771     0.9293     0.0478
 13 H      0.8801     1.0000     0.1199     0.9791     0.9309     0.0481
 14 H      0.9055     1.0000     0.0945     0.9816     0.9313     0.0504
 15 C      6.1969     6.0000    -0.1969     3.9967     3.6788     0.3178
 16 C      6.2429     6.0000    -0.2429     3.9992     3.6811     0.3182
 17 C      6.2076     6.0000    -0.2076     3.9647     3.6514     0.3133
 18 C      6.2014     6.0000    -0.2014     3.9791     3.6693     0.3098
 19 C      6.2332     6.0000    -0.2332     3.9863     3.6716     0.3147
 20 H      0.8826     1.0000     0.1174     0.9759     0.9238     0.0521
 21 H      0.8893     1.0000     0.1107     0.9787     0.9262     0.0526
 22 H      0.8975     1.0000     0.1025     0.9770     0.9248     0.0522
 23 H      0.8799     1.0000     0.1201     0.9748     0.9264     0.0484
 24 H      0.9069     1.0000     0.0931     0.9751     0.9220     0.0531
 25 H      0.8888     1.0000     0.1112     0.9765     0.9276     0.0490
 26 H      0.8893     1.0000     0.1107     0.9794     0.9300     0.0494
 27 H      0.8963     1.0000     0.1037     0.9755     0.9224     0.0531
 28 H      0.8856     1.0000     0.1144     0.9772     0.9265     0.0507
 29 H      0.8963     1.0000     0.1037     0.9729     0.9201     0.0527
 30 C      6.2031     6.0000    -0.2031     3.9895     3.6760     0.3134
 31 C      6.2448     6.0000    -0.2448     3.9507     3.6269     0.3238
 32 C      6.2993     6.0000    -0.2993     4.0018     3.6756     0.3261
 33 C      6.1961     6.0000    -0.1961     3.9713     3.6400     0.3313
 34 C      6.1976     6.0000    -0.1976     4.0421     3.7328     0.3093
 35 H      0.8864     1.0000     0.1136     0.9803     0.9288     0.0515
 36 H      0.8991     1.0000     0.1009     0.9794     0.9258     0.0536
 37 H      0.8793     1.0000     0.1207     0.9697     0.9175     0.0522
 38 H      0.9007     1.0000     0.0993     0.9744     0.9241     0.0503
 39 H      0.8836     1.0000     0.1164     0.9748     0.9237     0.0511
 40 H      0.8710     1.0000     0.1290     0.9617     0.9149     0.0468
 41 H      0.8899     1.0000     0.1101     0.9785     0.9263     0.0522
 42 H      0.8809     1.0000     0.1191     0.9775     0.9205     0.0570
 43 H      0.8872     1.0000     0.1128     0.9812     0.9320     0.0492
 44 H      0.8811     1.0000     0.1189     0.9876     0.9395     0.0482
 45 C      6.2154     6.0000    -0.2154     3.9768     3.6628     0.3140
 46 C      6.2081     6.0000    -0.2081     3.9771     3.6581     0.3191
 47 C      6.2189     6.0000    -0.2189     4.0160     3.6966     0.3194
 48 C      6.2303     6.0000    -0.2303     3.9751     3.6515     0.3236
 49 C      6.2177     6.0000    -0.2177     3.9712     3.6602     0.3110
 50 H      0.8874     1.0000     0.1126     0.9769     0.9278     0.0491
 51 H      0.8944     1.0000     0.1056     0.9738     0.9189     0.0549
 52 H      0.8916     1.0000     0.1084     0.9770     0.9243     0.0527
 53 H      0.8918     1.0000     0.1082     0.9808     0.9289     0.0519
 54 H      0.8747     1.0000     0.1253     0.9816     0.9349     0.0467
 55 H      0.8889     1.0000     0.1111     0.9793     0.9274     0.0519
 56 H      0.8869     1.0000     0.1131     0.9780     0.9267     0.0514
 57 H      0.9018     1.0000     0.0982     0.9793     0.9230     0.0563
 58 H      0.8961     1.0000     0.1039     0.9901     0.9417     0.0484
 59 H      0.8937     1.0000     0.1063     0.9759     0.9248     0.0511
 60 C      6.1994     6.0000    -0.1994     3.9823     3.6687     0.3137
 61 C      6.2071     6.0000    -0.2071     3.9823     3.6681     0.3142
 62 C      6.2395     6.0000    -0.2395     3.9946     3.6697     0.3249
 63 C      6.2392     6.0000    -0.2392     3.9846     3.6619     0.3228
 64 C      6.2440     6.0000    -0.2440     3.9867     3.6676     0.3191
 65 H      0.8908     1.0000     0.1092     0.9784     0.9275     0.0508
 66 H      0.8872     1.0000     0.1128     0.9810     0.9315     0.0494
 67 H      0.8903     1.0000     0.1097     0.9807     0.9310     0.0496
 68 H      0.8888     1.0000     0.1112     0.9782     0.9275     0.0507
 69 H      0.8892     1.0000     0.1108     0.9752     0.9218     0.0534
 70 H      0.8805     1.0000     0.1195     0.9765     0.9252     0.0513
 71 H      0.8856     1.0000     0.1144     0.9751     0.9233     0.0518
 72 H      0.8841     1.0000     0.1159     0.9775     0.9273     0.0503
 73 H      0.8929     1.0000     0.1071     0.9779     0.9257     0.0523
 74 H      0.8815     1.0000     0.1185     0.9729     0.9207     0.0521
 75 C      6.2038     6.0000    -0.2038     3.9966     3.6813     0.3154
 76 C      6.2389     6.0000    -0.2389     4.0088     3.6934     0.3154
 77 C      6.2188     6.0000    -0.2188     3.9902     3.6762     0.3140
 78 C      6.2264     6.0000    -0.2264     3.9825     3.6618     0.3207
 79 C      6.2202     6.0000    -0.2202     3.9928     3.6773     0.3155
 80 H      0.8951     1.0000     0.1049     0.9742     0.9189     0.0553
 81 H      0.8880     1.0000     0.1120     0.9764     0.9258     0.0506
 82 H      0.8805     1.0000     0.1195     0.9758     0.9250     0.0508
 83 H      0.8903     1.0000     0.1097     0.9742     0.9212     0.0530
 84 H      0.8936     1.0000     0.1064     0.9801     0.9285     0.0516
 85 H      0.8907     1.0000     0.1093     0.9902     0.9397     0.0505
 86 H      0.8902     1.0000     0.1098     0.9739     0.9215     0.0524
 87 H      0.8890     1.0000     0.1110     0.9748     0.9227     0.0520
 88 H      0.8841     1.0000     0.1159     0.9788     0.9274     0.0514
 89 H      0.8937     1.0000     0.1063     0.9769     0.9256     0.0513

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9195 B(  0-C ,  4-C ) :   0.9107 B(  0-C ,  5-H ) :   0.9441 
B(  0-C ,  6-H ) :   0.9342 B(  1-C ,  2-C ) :   0.9195 B(  1-C ,  7-H ) :   0.9328 
B(  1-C ,  8-H ) :   0.9336 B(  2-C ,  3-C ) :   0.9187 B(  2-C ,  9-H ) :   0.9430 
B(  2-C , 10-H ) :   0.9191 B(  3-C ,  4-C ) :   0.9192 B(  3-C , 11-H ) :   0.9439 
B(  3-C , 12-H ) :   0.9433 B(  4-C , 13-H ) :   0.9328 B(  4-C , 14-H ) :   0.9424 
B( 15-C , 16-C ) :   0.9153 B( 15-C , 19-C ) :   0.9272 B( 15-C , 20-H ) :   0.9316 
B( 15-C , 21-H ) :   0.9348 B( 16-C , 17-C ) :   0.8960 B( 16-C , 22-H ) :   0.9387 
B( 16-C , 23-H ) :   0.9418 B( 17-C , 18-C ) :   0.9173 B( 17-C , 24-H ) :   0.9421 
B( 17-C , 25-H ) :   0.9385 B( 18-C , 19-C ) :   0.9166 B( 18-C , 26-H ) :   0.9391 
B( 18-C , 27-H ) :   0.9371 B( 19-C , 28-H ) :   0.9374 B( 19-C , 29-H ) :   0.9431 
B( 30-C , 31-C ) :   0.8998 B( 30-C , 34-C ) :   0.9459 B( 30-C , 35-H ) :   0.9345 
B( 30-C , 36-H ) :   0.9360 B( 31-C , 32-C ) :   0.9074 B( 31-C , 37-H ) :   0.9169 
B( 31-C , 38-H ) :   0.9481 B( 32-C , 33-C ) :   0.8946 B( 32-C , 39-H ) :   0.9352 
B( 32-C , 40-H ) :   0.9458 B( 33-C , 34-C ) :   0.9225 B( 33-C , 41-H ) :   0.9444 
B( 33-C , 42-H ) :   0.9175 B( 34-C , 43-H ) :   0.9444 B( 34-C , 44-H ) :   0.9322 
B( 45-C , 46-C ) :   0.9217 B( 45-C , 49-C ) :   0.9043 B( 45-C , 50-H ) :   0.9447 
B( 45-C , 51-H ) :   0.9313 B( 46-C , 47-C ) :   0.9140 B( 46-C , 52-H ) :   0.9340 
B( 46-C , 53-H ) :   0.9399 B( 47-C , 48-C ) :   0.9153 B( 47-C , 54-H ) :   0.9428 
B( 47-C , 55-H ) :   0.9395 B( 48-C , 49-C ) :   0.9048 B( 48-C , 56-H ) :   0.9398 
B( 48-C , 57-H ) :   0.9311 B( 49-C , 58-H ) :   0.9487 B( 49-C , 59-H ) :   0.9385 
B( 60-C , 61-C ) :   0.9114 B( 60-C , 64-C ) :   0.9228 B( 60-C , 65-H ) :   0.9337 
B( 60-C , 66-H ) :   0.9432 B( 61-C , 62-C ) :   0.9231 B( 61-C , 67-H ) :   0.9417 
B( 61-C , 68-H ) :   0.9340 B( 62-C , 63-C ) :   0.9085 B( 62-C , 69-H ) :   0.9347 
B( 62-C , 70-H ) :   0.9340 B( 63-C , 64-C ) :   0.9118 B( 63-C , 71-H ) :   0.9380 
B( 63-C , 72-H ) :   0.9404 B( 64-C , 73-H ) :   0.9409 B( 64-C , 74-H ) :   0.9301 
B( 75-C , 76-C ) :   0.9340 B( 75-C , 79-C ) :   0.9237 B( 75-C , 80-H ) :   0.9296 
B( 75-C , 81-H ) :   0.9370 B( 76-C , 77-C ) :   0.9195 B( 76-C , 82-H ) :   0.9333 
B( 76-C , 83-H ) :   0.9338 B( 77-C , 78-C ) :   0.9105 B( 77-C , 84-H ) :   0.9369 
B( 77-C , 85-H ) :   0.9367 B( 78-C , 79-C ) :   0.9190 B( 78-C , 86-H ) :   0.9378 
B( 78-C , 87-H ) :   0.9385 B( 79-C , 88-H ) :   0.9330 B( 79-C , 89-H ) :   0.9375 



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

Total time                : 1752.709 sec
Integral trafo            :   18.398 sec (  1.0%)
FC preparation            :   38.776 sec (  2.2%)
I/O of integrals          :    0.569 sec (  0.0%)
K(i,j) Operators          :  100.126 sec (  5.7%)
T(i,j) pair energies      :    8.353 sec (  0.5%)
V-calculation             :    0.136 sec (  0.0%)
V**(-1/2)                 :    1.037 sec (  0.1%)
Gamma(ia|P)               :   92.199 sec (  5.3%)
Gamma-Trafo               :    6.708 sec (  0.4%)
D(virtual)                :    2.745 sec (  0.2%)
D(internal)               :  252.610 sec ( 14.4%)
W(virtual)                :    5.493 sec (  0.3%)
W(internal)               :  527.057 sec ( 30.1%)
L(virtual)                :   87.833 sec (  5.0%)
L(internal)               :    3.295 sec (  0.2%)
G(D)                      :   22.822 sec (  1.3%)
G(Z)                      :   23.710 sec (  1.4%)
Z-Vector Solution         :   58.052 sec (  3.3%)
3-Index Derivative        :  122.073 sec (  7.0%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   24.476 sec (  1.4%)
Separable Gradient (COSX) :  179.534 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.282724126 Eh
---------------------------------------

The final MP2 gradient
  0:   0.04053600  -0.03248079  -0.03778022
  1:   0.00290373   0.02914258   0.02732637
  2:  -0.02693584  -0.00314403  -0.00865025
  3:  -0.00260666  -0.01954901  -0.00698330
  4:  -0.01516139  -0.03422480   0.04576071
  5:   0.00669582  -0.00204371   0.01245764
  6:   0.00152584   0.01087428  -0.00236408
  7:   0.00055611   0.01040305  -0.00596680
  8:  -0.01005529  -0.00470928  -0.00122389
  9:  -0.00519510   0.00743605   0.00122311
 10:   0.02653648  -0.00475040  -0.01701009
 11:  -0.01369848  -0.00447170  -0.00663542
 12:  -0.02510969   0.02913070   0.00396188
 13:   0.01111651  -0.00067802  -0.00222365
 14:   0.00739450   0.01748515  -0.00253569
 15:   0.00808908  -0.00404715   0.01932243
 16:   0.01222219   0.00953239  -0.01555058
 17:   0.02486143   0.00494909  -0.00158253
 18:  -0.04094308   0.00562258  -0.00224279
 19:  -0.04062808   0.01596641   0.00844905
 20:   0.02108381   0.00742953  -0.01317964
 21:  -0.01193464  -0.01277469  -0.00433677
 22:  -0.00225021   0.00160961   0.00617321
 23:  -0.01379197  -0.01505816   0.01476611
 24:   0.00208372  -0.00390064  -0.00037506
 25:  -0.00064913  -0.01912764  -0.00156116
 26:   0.00656867   0.00389734  -0.01590282
 27:   0.02411184   0.00533921   0.00075318
 28:   0.00679982  -0.00197926   0.00459013
 29:   0.00399506   0.00500253   0.00185214
 30:   0.02050605  -0.00773165   0.06127801
 31:  -0.02261264  -0.00385765   0.01201472
 32:   0.04297350  -0.01281309   0.01988617
 33:  -0.04137452   0.00209518  -0.02076010
 34:  -0.03701324  -0.00802873  -0.00114620
 35:   0.00065538  -0.01773948  -0.00523764
 36:   0.00436628   0.01331644  -0.00621549
 37:   0.00981302  -0.00789844  -0.01340049
 38:  -0.01028276   0.03698897  -0.00880800
 39:   0.00455489  -0.00717489  -0.00120058
 40:  -0.02298919   0.01964417  -0.01690072
 41:  -0.00374258   0.00837777  -0.01205973
 42:   0.04046795  -0.01843005   0.02670267
 43:   0.01349610  -0.00055337  -0.01108685
 44:   0.00198895   0.00248096  -0.02303429
 45:  -0.01833241   0.04578929   0.02552567
 46:   0.03812494  -0.00720141   0.01581676
 47:  -0.07111220  -0.02608540  -0.01328494
 48:   0.00156114  -0.00548980  -0.03603558
 49:  -0.00068183  -0.04240141  -0.01821690
 50:  -0.01436306  -0.00381591  -0.01285882
 51:   0.00984777  -0.01979110  -0.02392236
 52:   0.00671078  -0.01254477  -0.01602173
 53:   0.01739127   0.00513250   0.00592573
 54:   0.02767785   0.01403303   0.01942220
 55:  -0.00359798   0.00281273   0.00623351
 56:  -0.00337758   0.00490168   0.00042154
 57:   0.01235960   0.00180939   0.02784210
 58:  -0.00116798   0.04383786   0.02882716
 59:  -0.00017427  -0.00174561  -0.01148025
 60:  -0.00130619  -0.04232834   0.00032335
 61:   0.02054288   0.00151682   0.01369159
 62:  -0.00982158   0.02427985   0.01858192
 63:  -0.01163740   0.00041205  -0.01699466
 64:   0.00751662   0.00345149   0.02079600
 65:   0.00233646   0.00550730  -0.00260500
 66:  -0.00213944   0.01533047  -0.00395515
 67:  -0.01854295  -0.00573486  -0.01448557
 68:   0.00174297   0.00554211  -0.00281702
 69:   0.01711866  -0.00912698   0.00871884
 70:   0.01110242   0.00640201  -0.00861541
 71:   0.00231395   0.00107250  -0.00773804
 72:   0.00361633  -0.01005494   0.00322878
 73:  -0.00356712   0.00264252   0.00437756
 74:  -0.01905657   0.00271660  -0.01177452
 75:   0.02730481   0.05490905  -0.02080825
 76:   0.02862165  -0.00394105   0.02026293
 77:  -0.01701129  -0.00037070  -0.02386160
 78:  -0.02689948   0.00789721   0.00394540
 79:  -0.00771740  -0.00194002   0.00189110
 80:  -0.02512991  -0.02097162  -0.00600229
 81:  -0.00217595  -0.00462675   0.00111388
 82:  -0.00665556  -0.00299886   0.01146088
 83:  -0.01642218  -0.01004612  -0.00576518
 84:   0.00365977  -0.00399691   0.00150120
 85:   0.01016591   0.00056544   0.00994042
 86:   0.01236045   0.00102045   0.00431820
 87:   0.00514563  -0.00706240  -0.00284802
 88:   0.01082387  -0.00655612   0.00983831
 89:   0.00403747  -0.00256014  -0.00390136

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.281652
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.282724126426
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (36.719242, 37.244375 45.365799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.59757       0.29098       0.13456
Nuclear contribution   :      0.55430      -0.37757      -0.04017
                        -----------------------------------------
Total Dipole Moment    :     -0.04327      -0.08659       0.09439
                        -----------------------------------------
Magnitude (a.u.)       :      0.13520
Magnitude (Debye)      :      0.34366



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003147     0.002559     0.001795 
Rotational constants in MHz :    94.346521    76.715375    53.818837 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.106148    -0.077850    -0.030856 
x,y,z [Debye]:     0.269806    -0.197879    -0.078431 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (36.719242, 37.244375 45.365799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.59727       0.29001       0.13497
Nuclear contribution   :      0.55430      -0.37757      -0.04017
                        -----------------------------------------
Total Dipole Moment    :     -0.04297      -0.08756       0.09480
                        -----------------------------------------
Magnitude (a.u.)       :      0.13601
Magnitude (Debye)      :      0.34572



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003147     0.002559     0.001795 
Rotational constants in MHz :    94.346521    76.715375    53.818837 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.107181    -0.077969    -0.030534 
x,y,z [Debye]:     0.272433    -0.198182    -0.077613 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (36.719242, 37.244375 45.365799)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.57640       0.29124       0.13152
Nuclear contribution   :      0.55430      -0.37757      -0.04017
                        -----------------------------------------
Total Dipole Moment    :     -0.02210      -0.08633       0.09135
                        -----------------------------------------
Magnitude (a.u.)       :      0.12762
Magnitude (Debye)      :      0.32438



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003147     0.002559     0.001795 
Rotational constants in MHz :    94.346521    76.715375    53.818837 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.105192    -0.071499    -0.010457 
x,y,z [Debye]:     0.267378    -0.181735    -0.026581 

 

Timings for individual modules:

Sum of individual times         ...     2014.198 sec (=  33.570 min)
GTO integral calculation        ...        6.458 sec (=   0.108 min)   0.3 %
SCF iterations                  ...      251.347 sec (=   4.189 min)  12.5 %
MP2 module                      ...     1756.394 sec (=  29.273 min)  87.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 40 seconds 812 msec
