
                                 *****************
                                 * 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  21.19  16.24  22.21  #1
| 14>   C  19.9  16.21  22.98  #2
| 15>   C  18.81  16.74  22.1  #3
| 16>   C  19.47  17.59  21.07  #4
| 17>   C  20.93  17.01  20.89  #5
| 18>   H  21.53  15.22  21.96  #6
| 19>   H  22.07  16.72  22.68  #7
| 20>   H  19.98  16.9  23.86  #8
| 21>   H  19.68  15.22  23.38  #9
| 22>   H  18.09  17.35  22.65  #10
| 23>   H  18.23  15.9  21.67  #11
| 24>   H  19.55  18.66  21.38  #12
| 25>   H  18.9  17.53  20.14  #13
| 26>   H  21.46  17.91  20.8  #14
| 27>   H  20.99  16.38  19.98  #15
| 28>   C  17.96  22.15  23.14  #16
| 29>   C  17.67  22.93  24.36  #17
| 30>   C  18.92  22.99  25.21  #18
| 31>   C  20.09  22.41  24.32  #19
| 32>   C  19.44  21.78  23.02  #20
| 33>   H  17.61  22.8  22.32  #21
| 34>   H  17.28  21.27  23.23  #22
| 35>   H  16.82  22.68  24.98  #23
| 36>   H  17.53  24  24.16  #24
| 37>   H  18.79  22.51  26.2  #25
| 38>   H  19.17  23.89  25.67  #26
| 39>   H  20.63  21.69  24.91  #27
| 40>   H  20.81  23.2  24.07  #28
| 41>   H  19.53  20.69  23  #29
| 42>   H  19.94  22.14  22.1  #30
| 43>   C  15.1  19.77  20.95  #31
| 44>   C  13.84  19.05  20.49  #32
| 45>   C  14.29  17.91  19.57  #33
| 46>   C  15.73  18.07  19.28  #34
| 47>   C  16.31  19.02  20.27  #35
| 48>   H  15.36  19.52  22.04  #36
| 49>   H  15.16  20.83  20.81  #37
| 50>   H  13.27  19.77  19.94  #38
| 51>   H  13.25  18.71  21.35  #39
| 52>   H  13.61  17.88  18.71  #40
| 53>   H  14.08  16.95  20.09  #41
| 54>   H  15.97  18.34  18.29  #42
| 55>   H  16.25  17.12  19.53  #43
| 56>   H  17.07  19.71  19.76  #44
| 57>   H  16.71  18.42  21.11  #45
| 58>   C  16.48  19.26  13.77  #46
| 59>   C  16.52  20.4  14.71  #47
| 60>   C  16.48  19.67  16.15  #48
| 61>   C  16.75  18.11  15.93  #49
| 62>   C  16.77  17.84  14.48  #50
| 63>   H  17.38  19.45  13.16  #51
| 64>   H  15.59  19.34  13.09  #52
| 65>   H  15.64  20.97  14.51  #53
| 66>   H  17.47  20.96  14.49  #54
| 67>   H  15.44  19.86  16.55  #55
| 68>   H  17.29  20.03  16.83  #56
| 69>   H  15.97  17.43  16.37  #57
| 70>   H  17.59  17.79  16.45  #58
| 71>   H  16  17.03  14.3  #59
| 72>   H  17.73  17.38  14.13  #60
| 73>   C  13.23  15.7  23.61  #61
| 74>   C  14.45  16.36  22.94  #62
| 75>   C  15.48  15.26  22.6  #63
| 76>   C  14.97  13.93  23.22  #64
| 77>   C  13.54  14.22  23.9  #65
| 78>   H  12.41  15.76  22.88  #66
| 79>   H  13.03  16.22  24.53  #67
| 80>   H  14.88  16.91  23.73  #68
| 81>   H  14.26  16.91  22.08  #69
| 82>   H  16.4  15.56  23.03  #70
| 83>   H  15.64  15.25  21.53  #71
| 84>   H  15.67  13.51  24.04  #72
| 85>   H  14.77  13.24  22.47  #73
| 86>   H  13.51  14.13  25  #74
| 87>   H  12.84  13.47  23.52  #75
| 88>   C  12.96  17.92  15.32  #76
| 89>   C  13.42  16.48  15.09  #77
| 90>   C  12.72  15.6  16.15  #78
| 91>   C  11.5  16.44  16.64  #79
| 92>   C  11.59  17.85  16.04  #80
| 93>   H  12.95  18.41  14.35  #81
| 94>   H  13.65  18.52  15.91  #82
| 95>   H  14.48  16.44  15.17  #83
| 96>   H  13.27  16.14  14.01  #84
| 97>   H  13.4  15.41  16.99  #85
| 98>   H  12.31  14.65  15.72  #86
| 99>   H  11.3  16.43  17.72  #87
|100>   H  10.6  16.07  16.16  #88
|101>   H  11.47  18.55  16.91  #89
|102>   H  10.68  17.97  15.37  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     21.190000   16.240000   22.210000
  C     19.900000   16.210000   22.980000
  C     18.810000   16.740000   22.100000
  C     19.470000   17.590000   21.070000
  C     20.930000   17.010000   20.890000
  H     21.530000   15.220000   21.960000
  H     22.070000   16.720000   22.680000
  H     19.980000   16.900000   23.860000
  H     19.680000   15.220000   23.380000
  H     18.090000   17.350000   22.650000
  H     18.230000   15.900000   21.670000
  H     19.550000   18.660000   21.380000
  H     18.900000   17.530000   20.140000
  H     21.460000   17.910000   20.800000
  H     20.990000   16.380000   19.980000
  C     17.960000   22.150000   23.140000
  C     17.670000   22.930000   24.360000
  C     18.920000   22.990000   25.210000
  C     20.090000   22.410000   24.320000
  C     19.440000   21.780000   23.020000
  H     17.610000   22.800000   22.320000
  H     17.280000   21.270000   23.230000
  H     16.820000   22.680000   24.980000
  H     17.530000   24.000000   24.160000
  H     18.790000   22.510000   26.200000
  H     19.170000   23.890000   25.670000
  H     20.630000   21.690000   24.910000
  H     20.810000   23.200000   24.070000
  H     19.530000   20.690000   23.000000
  H     19.940000   22.140000   22.100000
  C     15.100000   19.770000   20.950000
  C     13.840000   19.050000   20.490000
  C     14.290000   17.910000   19.570000
  C     15.730000   18.070000   19.280000
  C     16.310000   19.020000   20.270000
  H     15.360000   19.520000   22.040000
  H     15.160000   20.830000   20.810000
  H     13.270000   19.770000   19.940000
  H     13.250000   18.710000   21.350000
  H     13.610000   17.880000   18.710000
  H     14.080000   16.950000   20.090000
  H     15.970000   18.340000   18.290000
  H     16.250000   17.120000   19.530000
  H     17.070000   19.710000   19.760000
  H     16.710000   18.420000   21.110000
  C     16.480000   19.260000   13.770000
  C     16.520000   20.400000   14.710000
  C     16.480000   19.670000   16.150000
  C     16.750000   18.110000   15.930000
  C     16.770000   17.840000   14.480000
  H     17.380000   19.450000   13.160000
  H     15.590000   19.340000   13.090000
  H     15.640000   20.970000   14.510000
  H     17.470000   20.960000   14.490000
  H     15.440000   19.860000   16.550000
  H     17.290000   20.030000   16.830000
  H     15.970000   17.430000   16.370000
  H     17.590000   17.790000   16.450000
  H     16.000000   17.030000   14.300000
  H     17.730000   17.380000   14.130000
  C     13.230000   15.700000   23.610000
  C     14.450000   16.360000   22.940000
  C     15.480000   15.260000   22.600000
  C     14.970000   13.930000   23.220000
  C     13.540000   14.220000   23.900000
  H     12.410000   15.760000   22.880000
  H     13.030000   16.220000   24.530000
  H     14.880000   16.910000   23.730000
  H     14.260000   16.910000   22.080000
  H     16.400000   15.560000   23.030000
  H     15.640000   15.250000   21.530000
  H     15.670000   13.510000   24.040000
  H     14.770000   13.240000   22.470000
  H     13.510000   14.130000   25.000000
  H     12.840000   13.470000   23.520000
  C     12.960000   17.920000   15.320000
  C     13.420000   16.480000   15.090000
  C     12.720000   15.600000   16.150000
  C     11.500000   16.440000   16.640000
  C     11.590000   17.850000   16.040000
  H     12.950000   18.410000   14.350000
  H     13.650000   18.520000   15.910000
  H     14.480000   16.440000   15.170000
  H     13.270000   16.140000   14.010000
  H     13.400000   15.410000   16.990000
  H     12.310000   14.650000   15.720000
  H     11.300000   16.430000   17.720000
  H     10.600000   16.070000   16.160000
  H     11.470000   18.550000   16.910000
  H     10.680000   17.970000   15.370000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   40.043297   30.689152   41.970817
   1 C     6.0000    0    12.011   37.605550   30.632461   43.425907
   2 C     6.0000    0    12.011   35.545749   31.634015   41.762948
   3 C     6.0000    0    12.011   36.792968   33.240283   39.816530
   4 C     6.0000    0    12.011   39.551968   32.144242   39.476379
   5 H     1.0000    0     1.008   40.685804   28.761632   41.498386
   6 H     1.0000    0     1.008   41.706256   31.596221   42.858989
   7 H     1.0000    0     1.008   37.756728   31.936372   45.088866
   8 H     1.0000    0     1.008   37.189810   28.761632   44.181797
   9 H     1.0000    0     1.008   34.185146   32.786748   42.802297
  10 H     1.0000    0     1.008   34.449707   30.046646   40.950365
  11 H     1.0000    0     1.008   36.944146   35.262290   40.402345
  12 H     1.0000    0     1.008   35.715824   33.126899   38.059084
  13 H     1.0000    0     1.008   40.553523   33.844995   39.306304
  14 H     1.0000    0     1.008   39.665352   30.953714   37.756728
  15 C     6.0000    0    12.011   33.939481   41.857434   43.728263
  16 C     6.0000    0    12.011   33.391461   43.331420   46.033729
  17 C     6.0000    0    12.011   35.753618   43.444804   47.639996
  18 C     6.0000    0    12.011   37.964598   42.348763   45.958140
  19 C     6.0000    0    12.011   36.736276   41.158235   43.501496
  20 H     1.0000    0     1.008   33.278077   43.085756   42.178687
  21 H     1.0000    0     1.008   32.654468   40.194475   43.898338
  22 H     1.0000    0     1.008   31.785194   42.858989   47.205359
  23 H     1.0000    0     1.008   33.126899   45.353427   45.655783
  24 H     1.0000    0     1.008   35.507954   42.537735   49.510825
  25 H     1.0000    0     1.008   36.226050   45.145557   48.509270
  26 H     1.0000    0     1.008   38.985050   40.988160   47.073078
  27 H     1.0000    0     1.008   39.325201   43.841646   45.485708
  28 H     1.0000    0     1.008   36.906351   39.098434   43.463701
  29 H     1.0000    0     1.008   37.681139   41.838537   41.762948
  30 C     6.0000    0    12.011   28.534865   37.359886   39.589763
  31 C     6.0000    0    12.011   26.153810   35.999283   38.720488
  32 C     6.0000    0    12.011   27.004186   33.844995   36.981940
  33 C     6.0000    0    12.011   29.725392   34.147351   36.433920
  34 C     6.0000    0    12.011   30.821433   35.942591   38.304749
  35 H     1.0000    0     1.008   29.026193   36.887454   41.649564
  36 H     1.0000    0     1.008   28.648248   39.362995   39.325201
  37 H     1.0000    0     1.008   25.076666   37.359886   37.681139
  38 H     1.0000    0     1.008   25.038871   35.356776   40.345653
  39 H     1.0000    0     1.008   25.719173   33.788303   35.356776
  40 H     1.0000    0     1.008   26.607344   32.030858   37.964598
  41 H     1.0000    0     1.008   30.178926   34.657577   34.563091
  42 H     1.0000    0     1.008   30.708050   32.352111   36.906351
  43 H     1.0000    0     1.008   32.257625   37.246502   37.340988
  44 H     1.0000    0     1.008   31.577324   34.808755   39.892119
  45 C     6.0000    0    12.011   31.142687   36.396125   26.021529
  46 C     6.0000    0    12.011   31.218276   38.550413   27.797871
  47 C     6.0000    0    12.011   31.142687   37.170913   30.519077
  48 C     6.0000    0    12.011   31.652913   34.222940   30.103337
  49 C     6.0000    0    12.011   31.690707   33.712714   27.363234
  50 H     1.0000    0     1.008   32.843440   36.755173   24.868796
  51 H     1.0000    0     1.008   29.460830   36.547303   24.736515
  52 H     1.0000    0     1.008   29.555317   39.627557   27.419926
  53 H     1.0000    0     1.008   33.013516   39.608660   27.382132
  54 H     1.0000    0     1.008   29.177372   37.529961   31.274968
  55 H     1.0000    0     1.008   32.673365   37.851214   31.804091
  56 H     1.0000    0     1.008   30.178926   32.937927   30.934817
  57 H     1.0000    0     1.008   33.240283   33.618228   31.085995
  58 H     1.0000    0     1.008   30.235618   32.182036   27.023084
  59 H     1.0000    0     1.008   33.504844   32.843440   26.701830
  60 C     6.0000    0    12.011   25.001077   29.668700   44.616434
  61 C     6.0000    0    12.011   27.306543   30.915920   43.350318
  62 C     6.0000    0    12.011   29.252961   28.837221   42.707811
  63 C     6.0000    0    12.011   28.289200   26.323885   43.879441
  64 C     6.0000    0    12.011   25.586892   26.871906   45.164455
  65 H     1.0000    0     1.008   23.451501   29.782084   43.236934
  66 H     1.0000    0     1.008   24.623132   30.651358   46.354982
  67 H     1.0000    0     1.008   28.119125   31.955269   44.843201
  68 H     1.0000    0     1.008   26.947495   31.955269   41.725153
  69 H     1.0000    0     1.008   30.991509   29.404139   43.520393
  70 H     1.0000    0     1.008   29.555317   28.818324   40.685804
  71 H     1.0000    0     1.008   29.612009   25.530200   45.429016
  72 H     1.0000    0     1.008   27.911255   25.019974   42.462146
  73 H     1.0000    0     1.008   25.530200   26.701830   47.243153
  74 H     1.0000    0     1.008   24.264084   25.454611   44.446359
  75 C     6.0000    0    12.011   24.490851   33.863892   28.950604
  76 C     6.0000    0    12.011   25.360125   31.142687   28.515967
  77 C     6.0000    0    12.011   24.037316   29.479728   30.519077
  78 C     6.0000    0    12.011   21.731851   31.067098   31.445043
  79 C     6.0000    0    12.011   21.901926   33.731611   30.311207
  80 H     1.0000    0     1.008   24.471953   34.789858   27.117570
  81 H     1.0000    0     1.008   25.794762   34.997728   30.065543
  82 H     1.0000    0     1.008   27.363234   31.067098   28.667145
  83 H     1.0000    0     1.008   25.076666   30.500180   26.475063
  84 H     1.0000    0     1.008   25.322330   29.120680   32.106447
  85 H     1.0000    0     1.008   23.262529   27.684488   29.706495
  86 H     1.0000    0     1.008   21.353905   31.048200   33.485947
  87 H     1.0000    0     1.008   20.031097   30.367899   30.537974
  88 H     1.0000    0     1.008   21.675159   35.054420   31.955269
  89 H     1.0000    0     1.008   20.182275   33.958379   29.045091

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.502631025901     0.00000000     0.00000000
 C      2   1   0     1.497798384296   108.45871713     0.00000000
 C      3   2   1     1.489630826749   106.60218778   336.96775948
 C      1   2   3     1.550129026888   107.59479470     8.66925308
 H      1   2   3     1.103856874780   111.22508849   249.92999118
 H      1   2   3     1.107113363662   118.26147594   128.88969358
 H      2   1   3     1.121115515904   109.18860896   243.52445349
 H      2   1   3     1.090183470797   112.29608196   125.54229764
 H      3   2   1     1.092245393673   112.42586814   217.88617926
 H      3   2   1     1.107655181002   109.92553948   100.19472745
 H      4   3   2     1.116870628139   112.73578545   269.13303627
 H      4   3   2     1.092428487362   109.03344303   147.88155053
 H      5   1   2     1.048332008478   114.50398311   115.23489547
 H      5   1   2     1.108422302194   114.06009971   247.53575110
 C     12   4   3     4.219691931883   151.78068619   317.97320826
 C     16  12   4     1.476787053031   148.80397063    82.37689039
 C     17  16  12     1.512811951301   108.83592304    49.19391704
 C     18  17  16     1.580316424011   106.30509495     9.79909236
 C     16  12   4     1.530261415576    53.33655694   154.38185926
 H     16  12   4     1.103358509280   107.26484444   260.58402436
 H     16  12   4     1.115750868250    67.10586774     4.78367049
 H     17  16  12     1.081387996974   120.39061228   281.44204527
 H     17  16  12     1.097497152616   112.91994663   158.96421986
 H     18  17  16     1.107880860021   112.82662496   242.17536259
 H     18  17  16     1.041201229350   118.74479528   138.25160222
 H     19  18  17     1.076150547089   107.95635074   228.11526418
 H     19  18  17     1.097724920005   110.47097545   112.51735635
 H     20  16  12     1.093892133622   108.77997971   331.99547074
 H     20  16  12     1.107248842853   115.04194438    90.38974569
 C     22  16  12     3.492964357104   131.79088283   281.16554613
 C     31  22  16     1.522366578719   156.47479748   215.57998451
 C     32  31  22     1.532481647525   106.86899945   226.69644900
 C     33  32  31     1.477599404440   108.87120766   350.21741637
 C     34  33  32     1.489630826749   108.54633572    16.09680791
 H     31  22  16     1.148128912623    48.12414046   179.67344184
 H     31  22  16     1.070887482418    67.99409984   326.38589174
 H     32  31  22     1.070420478130   106.13278133   108.88530340
 H     32  31  22     1.096950317927   110.78478420   350.75001061
 H     33  32  31     1.096767979110   108.00040880   222.28279177
 H     33  32  31     1.111800341788   107.82303549   111.54483497
 H     34  33  32     1.053850084215   115.72531340   249.40556416
 H     34  33  32     1.111485492483   108.61706063   126.61990307
 H     35  34  33     1.146211149832   110.26533952   219.27094605
 H     35  34  33     1.107068200248   107.41620196    93.12499901
 C     42  34  33     4.640786571261   172.21349131   334.68561505
 C     46  42  34     1.478106897352    62.38506553   123.12160686
 C     47  46  42     1.614961299846   102.57721266     6.14456980
 C     48  47  46     1.598405455446   108.31569939    12.63662913
 C     49  48  47     1.475059320841   108.43536484   352.78425540
 H     46  42  34     1.103720979233   131.45478635   203.56725021
 H     46  42  34     1.122898036333   121.12025941    24.62723024
 H     47  46  42     1.067379969833   105.68767304   247.74431384
 H     47  46  42     1.124499888839   106.41119354   127.13043305
 H     48  47  46     1.130353926874   105.20908959   253.17182329
 H     48  47  46     1.117183959785   112.27878383   129.35296491
 H     49  48  47     1.124455423750   114.78257647   233.90963800
 H     49  48  47     1.038460398860   111.62068516   120.65317372
 H     50  49  48     1.131989399244   106.14477123   235.40344231
 H     50  49  48     1.120580206857   113.19037000   122.13224556
 C     39  32  31     3.764053665930   136.17327271   274.85834049
 C     61  39  32     1.540422020097    52.55652004    32.98992987
 C     62  61  39     1.544830087744   108.58413933   213.50885344
 C     63  62  61     1.553512149936   107.63102972   353.17163378
 C     61  39  32     1.539675290443   151.72636099   335.32116342
 H     61  39  32     1.099499886312    64.00358212   253.19890854
 H     61  39  32     1.075546372780    97.35122365   140.30639922
 H     62  61  39     1.054277003448   102.74567428   102.27976847
 H     62  61  39     1.038364097993   116.24803784   336.09302186
 H     63  62  61     1.058914538572   106.74839576   233.41136035
 H     63  62  61     1.081942697189   108.83474633   119.40197950
 H     64  63  62     1.157065253130   113.26533575   243.82439315
 H     64  63  62     1.038556690797   110.10891946   116.51193384
 H     65  61  39     1.104083330188   105.10211616   161.65010644
 H     65  61  39     1.094029250066   117.69219799   279.08427244
 C     57  49  48     3.225321689382   115.34698376    57.52488334
 C     76  57  49     1.529084693534    67.98472584   123.50084201
 C     77  76  57     1.545315501767   107.26768472   104.66901001
 C     78  77  76     1.560160248180   105.25117181    19.65722014
 C     79  78  77     1.534991856656   109.02324398   352.13719296
 H     76  57  49     1.086784247217   111.57080574    23.12328458
 H     76  57  49     1.088209538646    46.80539919   294.01029300
 H     77  76  57     1.063766891758   108.89699442   342.98601166
 H     77  76  57     1.142147100859   112.52366891   231.86957109
 H     78  77  76     1.097314904665   110.05888116   261.50347415
 H     78  77  76     1.120490963819   112.66410163   135.79814794
 H     79  78  77     1.098407938791   116.50576086   221.69113769
 H     79  78  77     1.085034561662   109.03111647   101.42713246
 H     80  79  78     1.123076132771   105.27608443   230.78755687
 H     80  79  78     1.136397817668   106.29027535   116.60887210

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.839561119286     0.00000000     0.00000000
 C      2   1   0     2.830428750149   108.45871713     0.00000000
 C      3   2   1     2.814994303202   106.60218778   336.96775948
 C      1   2   3     2.929319333060   107.59479470     8.66925308
 H      1   2   3     2.085987184381   111.22508849   249.92999118
 H      1   2   3     2.092141056526   118.26147594   128.88969358
 H      2   1   3     2.118601289548   109.18860896   243.52445349
 H      2   1   3     2.060148195535   112.29608196   125.54229764
 H      3   2   1     2.064044665079   112.42586814   217.88617926
 H      3   2   1     2.093164942912   109.92553948   100.19472745
 H      4   3   2     2.110579614204   112.73578545   269.13303627
 H      4   3   2     2.064390662008   109.03344303   147.88155053
 H      5   1   2     1.981060393447   114.50398311   115.23489547
 H      5   1   2     2.094614591876   114.06009971   247.53575110
 C     12   4   3     7.974062120776   151.78068619   317.97320826
 C     16  12   4     2.790723088349   148.80397063    82.37689039
 C     17  16  12     2.858800280082   108.83592304    49.19391704
 C     18  17  16     2.986365246319   106.30509495     9.79909236
 C     16  12   4     2.891774988745    53.33655694   154.38185926
 H     16  12   4     2.085045410070   107.26484444   260.58402436
 H     16  12   4     2.108463574677    67.10586774     4.78367049
 H     17  16  12     2.043527158791   120.39061228   281.44204527
 H     17  16  12     2.073969051202   112.91994663   158.96421986
 H     18  17  16     2.093591414452   112.82662496   242.17536259
 H     18  17  16     1.967585173774   118.74479528   138.25160222
 H     19  18  17     2.033629812868   107.95635074   228.11526418
 H     19  18  17     2.074399469190   110.47097545   112.51735635
 H     20  16  12     2.067156552596   108.77997971   331.99547074
 H     20  16  12     2.092397075094   115.04194438    90.38974569
 C     22  16  12     6.600746030475   131.79088283   281.16554613
 C     31  22  16     2.876855909213   156.47479748   215.57998451
 C     32  31  22     2.895970619082   106.86899945   226.69644900
 C     33  32  31     2.792258210036   108.87120766   350.21741637
 C     34  33  32     2.814994303202   108.54633572    16.09680791
 H     31  22  16     2.169649211294    48.12414046   179.67344184
 H     31  22  16     2.023684062015    67.99409984   326.38589174
 H     32  31  22     2.022801551807   106.13278133   108.88530340
 H     32  31  22     2.072935683400   110.78478420   350.75001061
 H     33  32  31     2.072591112971   108.00040880   222.28279177
 H     33  32  31     2.100998161579   107.82303549   111.54483497
 H     34  33  32     1.991488045376   115.72531340   249.40556416
 H     34  33  32     2.100403182619   108.61706063   126.61990307
 H     35  34  33     2.166025164830   110.26533952   219.27094605
 H     35  34  33     2.092055710042   107.41620196    93.12499901
 C     42  34  33     8.769815665663   172.21349131   334.68561505
 C     46  42  34     2.793217232656    62.38506553   123.12160686
 C     47  46  42     3.051834573590   102.57721266     6.14456980
 C     48  47  46     3.020548561759   108.31569939    12.63662913
 C     49  48  47     2.787458147677   108.43536484   352.78425540
 H     46  42  34     2.085730379015   131.45478635   203.56725021
 H     46  42  34     2.121969764987   121.12025941    24.62723024
 H     47  46  42     2.017055823817   105.68767304   247.74431384
 H     47  46  42     2.124996827532   106.41119354   127.13043305
 H     48  47  46     2.136059356195   105.20908959   253.17182329
 H     48  47  46     2.111171725203   112.27878383   129.35296491
 H     49  48  47     2.124912800689   114.78257647   233.90963800
 H     49  48  47     1.962405754768   111.62068516   120.65317372
 H     50  49  48     2.139149951073   106.14477123   235.40344231
 H     50  49  48     2.117589702053   113.19037000   122.13224556
 C     39  32  31     7.113030581990   136.17327271   274.85834049
 C     61  39  32     2.910975748645    52.55652004    32.98992987
 C     62  61  39     2.919305789278   108.58413933   213.50885344
 C     63  62  61     2.935712509099   107.63102972   353.17163378
 C     61  39  32     2.909564634102   151.72636099   335.32116342
 H     61  39  32     2.077753669407    64.00358212   253.19890854
 H     61  39  32     2.032488088886    97.35122365   140.30639922
 H     62  61  39     1.992294805809   102.74567428   102.27976847
 H     62  61  39     1.962223772502   116.24803784   336.09302186
 H     63  62  61     2.001058477129   106.74839576   233.41136035
 H     63  62  61     2.044575390283   108.83474633   119.40197950
 H     64  63  62     2.186536447491   113.26533575   243.82439315
 H     64  63  62     1.962587720159   110.10891946   116.51193384
 H     65  61  39     2.086415123084   105.10211616   161.65010644
 H     65  61  39     2.067415665124   117.69219799   279.08427244
 C     57  49  48     6.094974686729   115.34698376    57.52488334
 C     76  57  49     2.889551306350    67.98472584   123.50084201
 C     77  76  57     2.920223088842   107.26768472   104.66901001
 C     78  77  76     2.948275594090   105.25117181    19.65722014
 C     79  78  77     2.900714226879   109.02324398   352.13719296
 H     76  57  49     2.053724593901   111.57080574    23.12328458
 H     76  57  49     2.056418004362    46.80539919   294.01029300
 H     77  76  57     2.010228095755   108.89699442   342.98601166
 H     77  76  57     2.158345225275   112.52366891   231.86957109
 H     78  77  76     2.073624652487   110.05888116   261.50347415
 H     78  77  76     2.117421057151   112.66410163   135.79814794
 H     79  78  77     2.075690187641   116.50576086   221.69113769
 H     79  78  77     2.050418167380   109.03111647   101.42713246
 H     80  79  78     2.122306318481   105.27608443   230.78755687
 H     80  79  78     2.147480654578   106.29027535   116.60887210

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83187
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    151443
          la=0 lb=0:  29111 shell pairs
          la=1 lb=0:  26245 shell pairs
          la=1 lb=1:   6001 shell pairs
          la=2 lb=0:   9614 shell pairs
          la=2 lb=1:   4287 shell pairs
          la=2 lb=2:    790 shell pairs
          la=3 lb=0:   4387 shell pairs
          la=3 lb=1:   1938 shell pairs
          la=3 lb=2:    666 shell pairs
          la=3 lb=3:    148 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2976.102636503869 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.3 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2976.1026365039 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.836e-05
Time for diagonalization                   ...    0.301 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.544 sec

Time for model grid setup =    0.938 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46738
Total number of batches                      ...      789
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                  ...    95057
Total number of batches                      ...     1528
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                  ...   204857
Total number of batches                      ...     3245
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2276
UseSFitting                                  ... on

Time for X-Grid setup             =    4.381 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3851936844   0.000000000000 0.03458896  0.00043521  0.2215136 0.7000
  1  -1170.0249846383  -0.639790953900 0.02814579  0.00034924  0.1638151 0.7000
                               ***Turning on DIIS***
  2  -1170.4024298904  -0.377445252114 0.02062522  0.00023413  0.1210443 0.7000
  3  -1174.7865867672  -4.384156876822 0.05209188  0.00051771  0.0890918 0.0000
  4  -1170.9500432070   3.836543560167 0.00536541  0.00009616  0.0083236 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  -1171.20284015  -0.2527969468  0.000948  0.000948  0.002658  0.000044
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17488429   0.0279558661  0.000345  0.000419  0.004131  0.000039
  7  -1171.17501699  -0.0001326998  0.000131  0.000289  0.001358  0.000015
  8  -1171.17503752  -0.0000205321  0.000044  0.000038  0.000460  0.000004
  9  -1171.17503877  -0.0000012496  0.000011  0.000012  0.000062  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.512655390 Eh
New exchange energy                            =   -177.512648159 Eh
Exchange energy change after final integration =      0.000007230 Eh
Total energy after final integration           =  -1171.175031564 Eh
Final COS-X integration done in                =    42.785 sec

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

Total Energy       :        -1171.17503156 Eh          -31869.29281 eV

Components:
Nuclear Repulsion  :         2976.10263650 Eh           80983.86988 eV
Electronic Energy  :        -4147.27766807 Eh         -112853.16269 eV
One Electron Energy:        -7504.97992579 Eh         -204220.88617 eV
Two Electron Energy:         3357.70225772 Eh           91367.72348 eV
Max COSX asymmetry :            0.00000648 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.73743221 Eh          -63721.91509 eV
Kinetic Energy     :         1170.56240065 Eh           31852.62228 eV
Virial Ratio       :            2.00052336


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

  Last Energy change         ...   -2.5363e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7553e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.9427e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.8766e-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     -11.231786      -305.6324 
   1   2.0000     -11.219568      -305.3000 
   2   2.0000     -11.219366      -305.2945 
   3   2.0000     -11.218882      -305.2813 
   4   2.0000     -11.218302      -305.2655 
   5   2.0000     -11.216337      -305.2120 
   6   2.0000     -11.215587      -305.1917 
   7   2.0000     -11.214648      -305.1661 
   8   2.0000     -11.213740      -305.1414 
   9   2.0000     -11.213587      -305.1372 
  10   2.0000     -11.213508      -305.1351 
  11   2.0000     -11.212158      -305.0983 
  12   2.0000     -11.210546      -305.0545 
  13   2.0000     -11.209193      -305.0176 
  14   2.0000     -11.208516      -304.9992 
  15   2.0000     -11.207768      -304.9789 
  16   2.0000     -11.207593      -304.9741 
  17   2.0000     -11.207573      -304.9736 
  18   2.0000     -11.207181      -304.9629 
  19   2.0000     -11.206818      -304.9530 
  20   2.0000     -11.206664      -304.9488 
  21   2.0000     -11.206150      -304.9348 
  22   2.0000     -11.205681      -304.9221 
  23   2.0000     -11.204481      -304.8894 
  24   2.0000     -11.202872      -304.8456 
  25   2.0000     -11.202094      -304.8245 
  26   2.0000     -11.201317      -304.8033 
  27   2.0000     -11.199596      -304.7565 
  28   2.0000     -11.193462      -304.5896 
  29   2.0000     -11.193086      -304.5793 
  30   2.0000      -1.118176       -30.4271 
  31   2.0000      -1.116715       -30.3874 
  32   2.0000      -1.108895       -30.1746 
  33   2.0000      -1.106520       -30.1099 
  34   2.0000      -1.102738       -30.0070 
  35   2.0000      -1.099626       -29.9223 
  36   2.0000      -0.985494       -26.8167 
  37   2.0000      -0.969268       -26.3751 
  38   2.0000      -0.964520       -26.2459 
  39   2.0000      -0.964149       -26.2358 
  40   2.0000      -0.964092       -26.2343 
  41   2.0000      -0.961321       -26.1589 
  42   2.0000      -0.958652       -26.0862 
  43   2.0000      -0.958307       -26.0769 
  44   2.0000      -0.956202       -26.0196 
  45   2.0000      -0.953492       -25.9458 
  46   2.0000      -0.951674       -25.8964 
  47   2.0000      -0.933053       -25.3896 
  48   2.0000      -0.784150       -21.3378 
  49   2.0000      -0.776105       -21.1189 
  50   2.0000      -0.775700       -21.1079 
  51   2.0000      -0.774019       -21.0621 
  52   2.0000      -0.770723       -20.9724 
  53   2.0000      -0.769368       -20.9356 
  54   2.0000      -0.765649       -20.8344 
  55   2.0000      -0.763174       -20.7670 
  56   2.0000      -0.759828       -20.6760 
  57   2.0000      -0.758609       -20.6428 
  58   2.0000      -0.757944       -20.6247 
  59   2.0000      -0.751064       -20.4375 
  60   2.0000      -0.670965       -18.2579 
  61   2.0000      -0.663433       -18.0529 
  62   2.0000      -0.656673       -17.8690 
  63   2.0000      -0.656069       -17.8525 
  64   2.0000      -0.649040       -17.6613 
  65   2.0000      -0.647503       -17.6195 
  66   2.0000      -0.645261       -17.5585 
  67   2.0000      -0.643981       -17.5236 
  68   2.0000      -0.636971       -17.3329 
  69   2.0000      -0.634661       -17.2700 
  70   2.0000      -0.629805       -17.1379 
  71   2.0000      -0.622801       -16.9473 
  72   2.0000      -0.589182       -16.0325 
  73   2.0000      -0.584865       -15.9150 
  74   2.0000      -0.578689       -15.7469 
  75   2.0000      -0.577046       -15.7022 
  76   2.0000      -0.576529       -15.6882 
  77   2.0000      -0.569952       -15.5092 
  78   2.0000      -0.567978       -15.4555 
  79   2.0000      -0.565682       -15.3930 
  80   2.0000      -0.564760       -15.3679 
  81   2.0000      -0.562404       -15.3038 
  82   2.0000      -0.555972       -15.1288 
  83   2.0000      -0.555394       -15.1130 
  84   2.0000      -0.499828       -13.6010 
  85   2.0000      -0.493691       -13.4340 
  86   2.0000      -0.490402       -13.3445 
  87   2.0000      -0.487997       -13.2791 
  88   2.0000      -0.485248       -13.2043 
  89   2.0000      -0.480865       -13.0850 
  90   2.0000      -0.479074       -13.0363 
  91   2.0000      -0.478675       -13.0254 
  92   2.0000      -0.475050       -12.9268 
  93   2.0000      -0.474315       -12.9068 
  94   2.0000      -0.473501       -12.8846 
  95   2.0000      -0.472550       -12.8587 
  96   2.0000      -0.470476       -12.8023 
  97   2.0000      -0.469000       -12.7621 
  98   2.0000      -0.468315       -12.7435 
  99   2.0000      -0.462885       -12.5957 
 100   2.0000      -0.461761       -12.5652 
 101   2.0000      -0.459625       -12.5070 
 102   2.0000      -0.457740       -12.4557 
 103   2.0000      -0.455766       -12.4020 
 104   2.0000      -0.454875       -12.3778 
 105   2.0000      -0.454045       -12.3552 
 106   2.0000      -0.451051       -12.2737 
 107   2.0000      -0.449324       -12.2267 
 108   2.0000      -0.447010       -12.1638 
 109   2.0000      -0.445438       -12.1210 
 110   2.0000      -0.444752       -12.1023 
 111   2.0000      -0.439469       -11.9586 
 112   2.0000      -0.439015       -11.9462 
 113   2.0000      -0.434876       -11.8336 
 114   2.0000      -0.433956       -11.8085 
 115   2.0000      -0.433054       -11.7840 
 116   2.0000      -0.429707       -11.6929 
 117   2.0000      -0.427422       -11.6307 
 118   2.0000      -0.418584       -11.3903 
 119   2.0000      -0.415327       -11.3016 
 120   0.0000       0.107491         2.9250 
 121   0.0000       0.117820         3.2060 
 122   0.0000       0.126430         3.4403 
 123   0.0000       0.132017         3.5924 
 124   0.0000       0.138252         3.7620 
 125   0.0000       0.140880         3.8335 
 126   0.0000       0.144717         3.9379 
 127   0.0000       0.148305         4.0356 
 128   0.0000       0.152060         4.1378 
 129   0.0000       0.155643         4.2352 
 130   0.0000       0.160827         4.3763 
 131   0.0000       0.164977         4.4893 
 132   0.0000       0.168521         4.5857 
 133   0.0000       0.171381         4.6635 
 134   0.0000       0.174774         4.7558 
 135   0.0000       0.175473         4.7749 
 136   0.0000       0.178272         4.8510 
 137   0.0000       0.179742         4.8910 
 138   0.0000       0.183631         4.9969 
 139   0.0000       0.189002         5.1430 
 140   0.0000       0.191033         5.1983 
 141   0.0000       0.193085         5.2541 
 142   0.0000       0.193573         5.2674 
 143   0.0000       0.197192         5.3659 
 144   0.0000       0.198357         5.3976 
 145   0.0000       0.200796         5.4639 
 146   0.0000       0.203116         5.5271 
 147   0.0000       0.204384         5.5616 
 148   0.0000       0.212370         5.7789 
 149   0.0000       0.215482         5.8636 
 150   0.0000       0.216618         5.8945 
 151   0.0000       0.219171         5.9640 
 152   0.0000       0.222483         6.0541 
 153   0.0000       0.227254         6.1839 
 154   0.0000       0.228680         6.2227 
 155   0.0000       0.231773         6.3069 
 156   0.0000       0.234849         6.3906 
 157   0.0000       0.239950         6.5294 
 158   0.0000       0.244189         6.6447 
 159   0.0000       0.246768         6.7149 
 160   0.0000       0.249847         6.7987 
 161   0.0000       0.251754         6.8506 
 162   0.0000       0.257914         7.0182 
 163   0.0000       0.262432         7.1411 
 164   0.0000       0.264412         7.1950 
 165   0.0000       0.267540         7.2801 
 166   0.0000       0.268841         7.3155 
 167   0.0000       0.270271         7.3545 
 168   0.0000       0.272839         7.4243 
 169   0.0000       0.274041         7.4570 
 170   0.0000       0.276599         7.5267 
 171   0.0000       0.277787         7.5590 
 172   0.0000       0.279744         7.6122 
 173   0.0000       0.281503         7.6601 
 174   0.0000       0.282815         7.6958 
 175   0.0000       0.288348         7.8463 
 176   0.0000       0.290143         7.8952 
 177   0.0000       0.291384         7.9290 
 178   0.0000       0.293154         7.9771 
 179   0.0000       0.296141         8.0584 
 180   0.0000       0.297698         8.1008 
 181   0.0000       0.300365         8.1734 
 182   0.0000       0.303840         8.2679 
 183   0.0000       0.305693         8.3183 
 184   0.0000       0.308591         8.3972 
 185   0.0000       0.310664         8.4536 
 186   0.0000       0.312352         8.4995 
 187   0.0000       0.314338         8.5536 
 188   0.0000       0.316438         8.6107 
 189   0.0000       0.320640         8.7251 
 190   0.0000       0.321543         8.7496 
 191   0.0000       0.323773         8.8103 
 192   0.0000       0.327908         8.9228 
 193   0.0000       0.331026         9.0077 
 194   0.0000       0.334005         9.0887 
 195   0.0000       0.336496         9.1565 
 196   0.0000       0.340659         9.2698 
 197   0.0000       0.342731         9.3262 
 198   0.0000       0.345325         9.3968 
 199   0.0000       0.346624         9.4321 
 200   0.0000       0.349230         9.5030 
 201   0.0000       0.351803         9.5731 
 202   0.0000       0.355537         9.6747 
 203   0.0000       0.359609         9.7855 
 204   0.0000       0.361829         9.8459 
 205   0.0000       0.365028         9.9329 
 206   0.0000       0.372762        10.1434 
 207   0.0000       0.375296        10.2123 
 208   0.0000       0.378456        10.2983 
 209   0.0000       0.383176        10.4267 
 210   0.0000       0.385698        10.4954 
 211   0.0000       0.386337        10.5128 
 212   0.0000       0.388364        10.5679 
 213   0.0000       0.394998        10.7485 
 214   0.0000       0.396971        10.8021 
 215   0.0000       0.397871        10.8266 
 216   0.0000       0.398897        10.8545 
 217   0.0000       0.401987        10.9386 
 218   0.0000       0.405325        11.0295 
 219   0.0000       0.411818        11.2061 
 220   0.0000       0.415063        11.2944 
 221   0.0000       0.417205        11.3527 
 222   0.0000       0.425760        11.5855 
 223   0.0000       0.428854        11.6697 
 224   0.0000       0.429298        11.6818 
 225   0.0000       0.433989        11.8095 
 226   0.0000       0.438746        11.9389 
 227   0.0000       0.441664        12.0183 
 228   0.0000       0.444896        12.1062 
 229   0.0000       0.446812        12.1584 
 230   0.0000       0.454873        12.3777 
 231   0.0000       0.459224        12.4961 
 232   0.0000       0.460903        12.5418 
 233   0.0000       0.466224        12.6866 
 234   0.0000       0.468683        12.7535 
 235   0.0000       0.472643        12.8613 
 236   0.0000       0.474359        12.9080 
 237   0.0000       0.478829        13.0296 
 238   0.0000       0.484255        13.1772 
 239   0.0000       0.489770        13.3273 
 240   0.0000       0.491069        13.3627 
 241   0.0000       0.496603        13.5133 
 242   0.0000       0.502245        13.6668 
 243   0.0000       0.504854        13.7378 
 244   0.0000       0.508187        13.8285 
 245   0.0000       0.512190        13.9374 
 246   0.0000       0.513595        13.9756 
 247   0.0000       0.516810        14.0631 
 248   0.0000       0.518952        14.1214 
 249   0.0000       0.522403        14.2153 
 250   0.0000       0.524231        14.2651 
 251   0.0000       0.525098        14.2886 
 252   0.0000       0.525300        14.2941 
 253   0.0000       0.527614        14.3571 
 254   0.0000       0.533369        14.5137 
 255   0.0000       0.535913        14.5829 
 256   0.0000       0.536132        14.5889 
 257   0.0000       0.541472        14.7342 
 258   0.0000       0.544107        14.8059 
 259   0.0000       0.551375        15.0037 
 260   0.0000       0.552089        15.0231 
 261   0.0000       0.554989        15.1020 
 262   0.0000       0.558194        15.1892 
 263   0.0000       0.559190        15.2163 
 264   0.0000       0.561512        15.2795 
 265   0.0000       0.562535        15.3074 
 266   0.0000       0.566152        15.4058 
 267   0.0000       0.571021        15.5383 
 268   0.0000       0.571936        15.5632 
 269   0.0000       0.572408        15.5760 
 270   0.0000       0.573205        15.5977 
 271   0.0000       0.577082        15.7032 
 272   0.0000       0.579616        15.7721 
 273   0.0000       0.580718        15.8021 
 274   0.0000       0.581938        15.8353 
 275   0.0000       0.584119        15.8947 
 276   0.0000       0.586060        15.9475 
 277   0.0000       0.589758        16.0481 
 278   0.0000       0.592760        16.1298 
 279   0.0000       0.593634        16.1536 
 280   0.0000       0.594784        16.1849 
 281   0.0000       0.595665        16.2089 
 282   0.0000       0.598739        16.2925 
 283   0.0000       0.601237        16.3605 
 284   0.0000       0.602287        16.3891 
 285   0.0000       0.604796        16.4573 
 286   0.0000       0.607568        16.5328 
 287   0.0000       0.608588        16.5605 
 288   0.0000       0.610384        16.6094 
 289   0.0000       0.612286        16.6611 
 290   0.0000       0.614578        16.7235 
 291   0.0000       0.615931        16.7603 
 292   0.0000       0.618522        16.8308 
 293   0.0000       0.621553        16.9133 
 294   0.0000       0.623271        16.9601 
 295   0.0000       0.625788        17.0286 
 296   0.0000       0.628207        17.0944 
 297   0.0000       0.629725        17.1357 
 298   0.0000       0.632505        17.2113 
 299   0.0000       0.636161        17.3108 
 300   0.0000       0.637860        17.3571 
 301   0.0000       0.639106        17.3909 
 302   0.0000       0.643677        17.5153 
 303   0.0000       0.644232        17.5304 
 304   0.0000       0.649187        17.6653 
 305   0.0000       0.650902        17.7120 
 306   0.0000       0.652098        17.7445 
 307   0.0000       0.653455        17.7814 
 308   0.0000       0.656682        17.8692 
 309   0.0000       0.662079        18.0161 
 310   0.0000       0.664915        18.0933 
 311   0.0000       0.665367        18.1055 
 312   0.0000       0.669647        18.2220 
 313   0.0000       0.672065        18.2878 
 314   0.0000       0.677368        18.4321 
 315   0.0000       0.679234        18.4829 
 316   0.0000       0.682230        18.5644 
 317   0.0000       0.685799        18.6615 
 318   0.0000       0.686544        18.6818 
 319   0.0000       0.690561        18.7911 
 320   0.0000       0.692209        18.8360 
 321   0.0000       0.693856        18.8808 
 322   0.0000       0.697377        18.9766 
 323   0.0000       0.698270        19.0009 
 324   0.0000       0.700901        19.0725 
 325   0.0000       0.703493        19.1430 
 326   0.0000       0.705821        19.2064 
 327   0.0000       0.708950        19.2915 
 328   0.0000       0.710042        19.3212 
 329   0.0000       0.712431        19.3862 
 330   0.0000       0.714504        19.4426 
 331   0.0000       0.717010        19.5108 
 332   0.0000       0.719401        19.5759 
 333   0.0000       0.720869        19.6158 
 334   0.0000       0.725847        19.7513 
 335   0.0000       0.729488        19.8504 
 336   0.0000       0.735418        20.0117 
 337   0.0000       0.737108        20.0577 
 338   0.0000       0.738466        20.0947 
 339   0.0000       0.739961        20.1354 
 340   0.0000       0.741987        20.1905 
 341   0.0000       0.742632        20.2080 
 342   0.0000       0.746125        20.3031 
 343   0.0000       0.749315        20.3899 
 344   0.0000       0.754598        20.5337 
 345   0.0000       0.756162        20.5762 
 346   0.0000       0.763737        20.7823 
 347   0.0000       0.768640        20.9157 
 348   0.0000       0.771111        20.9830 
 349   0.0000       0.776051        21.1174 
 350   0.0000       0.778522        21.1847 
 351   0.0000       0.780208        21.2305 
 352   0.0000       0.785865        21.3845 
 353   0.0000       0.788206        21.4482 
 354   0.0000       0.794330        21.6148 
 355   0.0000       0.803501        21.8644 
 356   0.0000       0.810444        22.0533 
 357   0.0000       0.814167        22.1546 
 358   0.0000       0.818291        22.2668 
 359   0.0000       0.819709        22.3054 
 360   0.0000       0.822584        22.3836 
 361   0.0000       0.829455        22.5706 
 362   0.0000       0.834222        22.7003 
 363   0.0000       0.839946        22.8561 
 364   0.0000       0.844685        22.9851 
 365   0.0000       0.851722        23.1765 
 366   0.0000       0.860696        23.4207 
 367   0.0000       0.861741        23.4492 
 368   0.0000       0.866250        23.5719 
 369   0.0000       0.868834        23.6422 
 370   0.0000       0.870260        23.6810 
 371   0.0000       0.872554        23.7434 
 372   0.0000       0.875239        23.8165 
 373   0.0000       0.878396        23.9024 
 374   0.0000       0.879594        23.9350 
 375   0.0000       0.887981        24.1632 
 376   0.0000       0.897078        24.4107 
 377   0.0000       0.899840        24.4859 
 378   0.0000       0.908552        24.7230 
 379   0.0000       0.914600        24.8875 
 380   0.0000       0.917843        24.9758 
 381   0.0000       0.924785        25.1647 
 382   0.0000       0.931662        25.3518 
 383   0.0000       0.936599        25.4861 
 384   0.0000       0.940394        25.5894 
 385   0.0000       0.944293        25.6955 
 386   0.0000       0.954998        25.9868 
 387   0.0000       0.963790        26.2261 
 388   0.0000       0.967617        26.3302 
 389   0.0000       0.973700        26.4957 
 390   0.0000       0.982745        26.7419 
 391   0.0000       0.995063        27.0770 
 392   0.0000       1.000243        27.2180 
 393   0.0000       1.007240        27.4084 
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 1055   0.0000       4.014740       109.2466 
 1056   0.0000       4.022646       109.4618 
 1057   0.0000       4.029851       109.6578 
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 1066   0.0000       4.098645       111.5298 
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 1069   0.0000       4.111469       111.8787 
 1070   0.0000       4.115395       111.9856 
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 1073   0.0000       4.127750       112.3218 
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 1077   0.0000       4.150475       112.9402 
 1078   0.0000       4.152762       113.0024 
 1079   0.0000       4.163419       113.2924 
 1080   0.0000       4.171216       113.5046 
 1081   0.0000       4.177722       113.6816 
 1082   0.0000       4.180485       113.7568 
 1083   0.0000       4.189481       114.0016 
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 1086   0.0000       4.202495       114.3557 
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 1089   0.0000       4.210934       114.5853 
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 1091   0.0000       4.221604       114.8757 
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 1098   0.0000       4.254523       115.7715 
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 1123   0.0000       4.378514       119.1454 
 1124   0.0000       4.378860       119.1548 
 1125   0.0000       4.381459       119.2256 
 1126   0.0000       4.385075       119.3240 
 1127   0.0000       4.393337       119.5488 
 1128   0.0000       4.396639       119.6386 
 1129   0.0000       4.400384       119.7405 
 1130   0.0000       4.406591       119.9094 
 1131   0.0000       4.411774       120.0505 
 1132   0.0000       4.415435       120.1501 
 1133   0.0000       4.427055       120.4663 
 1134   0.0000       4.441902       120.8703 
 1135   0.0000       4.444885       120.9515 
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 1148   0.0000       4.524033       123.1052 
 1149   0.0000       4.526737       123.1788 
 1150   0.0000       4.543721       123.6409 
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 1160   0.0000       4.604881       125.3052 
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 1167   0.0000       4.635895       126.1491 
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 1180   0.0000       4.726391       128.6116 
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 1187   0.0000       4.791373       130.3799 
 1188   0.0000       4.792838       130.4198 
 1189   0.0000       4.799787       130.6088 
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 1196   0.0000       4.857542       132.1804 
 1197   0.0000       4.858566       132.2083 
 1198   0.0000       4.864823       132.3786 
 1199   0.0000       4.870125       132.5228 
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 1203   0.0000       4.898684       133.3000 
 1204   0.0000       4.922505       133.9482 
 1205   0.0000       4.933524       134.2480 
 1206   0.0000       4.969973       135.2398 
 1207   0.0000       5.003943       136.1642 
 1208   0.0000       5.028575       136.8345 
 1209   0.0000       5.034711       137.0014 
 1210   0.0000       5.038323       137.0997 
 1211   0.0000       5.056139       137.5845 
 1212   0.0000       5.075323       138.1066 
 1213   0.0000       5.078650       138.1971 
 1214   0.0000       5.093968       138.6139 
 1215   0.0000       5.097358       138.7062 
 1216   0.0000       5.098863       138.7471 
 1217   0.0000       5.111888       139.1015 
 1218   0.0000       5.127329       139.5217 
 1219   0.0000       5.154709       140.2668 
 1220   0.0000       5.168991       140.6554 
 1221   0.0000       5.176109       140.8491 
 1222   0.0000       5.183403       141.0476 
 1223   0.0000       5.187164       141.1499 
 1224   0.0000       5.189736       141.2199 
 1225   0.0000       5.191920       141.2793 
 1226   0.0000       5.215805       141.9293 
 1227   0.0000       5.217222       141.9678 
 1228   0.0000       5.231864       142.3663 
 1229   0.0000       5.236967       142.5051 
 1230   0.0000       5.240454       142.6000 
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 1232   0.0000       5.250339       142.8690 
 1233   0.0000       5.258210       143.0832 
 1234   0.0000       5.271650       143.4489 
 1235   0.0000       5.277884       143.6185 
 1236   0.0000       5.281293       143.7113 
 1237   0.0000       5.284793       143.8065 
 1238   0.0000       5.300821       144.2427 
 1239   0.0000       5.303849       144.3251 
 1240   0.0000       5.313286       144.5819 
 1241   0.0000       5.328947       145.0080 
 1242   0.0000       5.343300       145.3986 
 1243   0.0000       5.353300       145.6707 
 1244   0.0000       5.358970       145.8250 
 1245   0.0000       5.366215       146.0221 
 1246   0.0000       5.374670       146.2522 
 1247   0.0000       5.384181       146.5110 
 1248   0.0000       5.403541       147.0378 
 1249   0.0000       5.408811       147.1812 
 1250   0.0000       5.410233       147.2199 
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 1252   0.0000       5.418996       147.4584 
 1253   0.0000       5.430994       147.7849 
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 1255   0.0000       5.449092       148.2773 
 1256   0.0000       5.452885       148.3805 
 1257   0.0000       5.454787       148.4323 
 1258   0.0000       5.474184       148.9601 
 1259   0.0000       5.513434       150.0282 
 1260   0.0000      23.267581       633.1431 
 1261   0.0000      23.290043       633.7543 
 1262   0.0000      23.292996       633.8346 
 1263   0.0000      23.349323       635.3674 
 1264   0.0000      23.362480       635.7254 
 1265   0.0000      23.391228       636.5077 
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 1267   0.0000      23.525620       640.1647 
 1268   0.0000      23.546451       640.7315 
 1269   0.0000      23.561748       641.1477 
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 1273   0.0000      23.616885       642.6481 
 1274   0.0000      23.623080       642.8167 
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 1276   0.0000      23.638961       643.2488 
 1277   0.0000      23.661446       643.8607 
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 1279   0.0000      23.682465       644.4326 
 1280   0.0000      23.689111       644.6135 
 1281   0.0000      23.700489       644.9231 
 1282   0.0000      23.712934       645.2617 
 1283   0.0000      23.726844       645.6402 
 1284   0.0000      23.740012       645.9986 
 1285   0.0000      23.745166       646.1388 
 1286   0.0000      23.767382       646.7433 
 1287   0.0000      23.784647       647.2131 
 1288   0.0000      23.796179       647.5270 
 1289   0.0000      23.855065       649.1293 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.177064
   1 C :   -0.129992
   2 C :   -0.202440
   3 C :   -0.156457
   4 C :   -0.139670
   5 H :    0.079460
   6 H :    0.088718
   7 H :    0.073470
   8 H :    0.089907
   9 H :    0.071705
  10 H :    0.080419
  11 H :    0.072243
  12 H :    0.082851
  13 H :    0.083582
  14 H :    0.084654
  15 C :   -0.140647
  16 C :   -0.142085
  17 C :   -0.206630
  18 C :   -0.146932
  19 C :   -0.171924
  20 H :    0.081552
  21 H :    0.076244
  22 H :    0.091120
  23 H :    0.066666
  24 H :    0.068841
  25 H :    0.084433
  26 H :    0.084553
  27 H :    0.085375
  28 H :    0.076099
  29 H :    0.092392
  30 C :   -0.244148
  31 C :   -0.106236
  32 C :   -0.180131
  33 C :   -0.070039
  34 C :   -0.128721
  35 H :    0.077546
  36 H :    0.098889
  37 H :    0.085825
  38 H :    0.092460
  39 H :    0.070481
  40 H :    0.079648
  41 H :    0.029516
  42 H :    0.061219
  43 H :    0.090299
  44 H :    0.049892
  45 C :   -0.150075
  46 C :   -0.150419
  47 C :   -0.209437
  48 C :   -0.182374
  49 C :   -0.174932
  50 H :    0.075881
  51 H :    0.092518
  52 H :    0.083066
  53 H :    0.089730
  54 H :    0.094776
  55 H :    0.098013
  56 H :    0.076099
  57 H :    0.094913
  58 H :    0.076537
  59 H :    0.093865
  60 C :   -0.146485
  61 C :   -0.058476
  62 C :   -0.195263
  63 C :   -0.138422
  64 C :   -0.195720
  65 H :    0.077886
  66 H :    0.081289
  67 H :    0.067516
  68 H :   -0.003041
  69 H :    0.073665
  70 H :    0.082699
  71 H :    0.089748
  72 H :    0.080756
  73 H :    0.079318
  74 H :    0.087796
  75 C :   -0.155580
  76 C :   -0.174631
  77 C :   -0.152674
  78 C :   -0.180898
  79 C :   -0.164384
  80 H :    0.085264
  81 H :    0.070024
  82 H :    0.055823
  83 H :    0.090392
  84 H :    0.087310
  85 H :    0.091337
  86 H :    0.095337
  87 H :    0.078520
  88 H :    0.084468
  89 H :    0.091322
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245345
   1 C :   -0.252415
   2 C :   -0.277684
   3 C :   -0.245670
   4 C :   -0.221585
   5 H :    0.124064
   6 H :    0.125081
   7 H :    0.131390
   8 H :    0.123709
   9 H :    0.122999
  10 H :    0.128741
  11 H :    0.124496
  12 H :    0.122779
  13 H :    0.114342
  14 H :    0.120021
  15 C :   -0.255898
  16 C :   -0.266521
  17 C :   -0.247700
  18 C :   -0.217080
  19 C :   -0.227266
  20 H :    0.131605
  21 H :    0.134216
  22 H :    0.121466
  23 H :    0.130225
  24 H :    0.117232
  25 H :    0.106882
  26 H :    0.114992
  27 H :    0.117560
  28 H :    0.119597
  29 H :    0.121835
  30 C :   -0.238543
  31 C :   -0.242879
  32 C :   -0.249856
  33 C :   -0.270074
  34 C :   -0.243152
  35 H :    0.129592
  36 H :    0.111497
  37 H :    0.120785
  38 H :    0.122727
  39 H :    0.125905
  40 H :    0.125659
  41 H :    0.124716
  42 H :    0.134482
  43 H :    0.127398
  44 H :    0.131129
  45 C :   -0.251651
  46 C :   -0.249572
  47 C :   -0.219945
  48 C :   -0.271185
  49 C :   -0.243978
  50 H :    0.129452
  51 H :    0.122004
  52 H :    0.120045
  53 H :    0.127568
  54 H :    0.122051
  55 H :    0.121107
  56 H :    0.126783
  57 H :    0.109435
  58 H :    0.125734
  59 H :    0.122656
  60 C :   -0.242595
  61 C :   -0.235384
  62 C :   -0.242102
  63 C :   -0.219559
  64 C :   -0.232197
  65 H :    0.123799
  66 H :    0.119181
  67 H :    0.121223
  68 H :    0.110003
  69 H :    0.117337
  70 H :    0.114732
  71 H :    0.127793
  72 H :    0.108986
  73 H :    0.118289
  74 H :    0.115562
  75 C :   -0.244590
  76 C :   -0.247860
  77 C :   -0.232396
  78 C :   -0.250528
  79 C :   -0.245676
  80 H :    0.121872
  81 H :    0.121632
  82 H :    0.112150
  83 H :    0.126830
  84 H :    0.121655
  85 H :    0.126754
  86 H :    0.116183
  87 H :    0.123322
  88 H :    0.123750
  89 H :    0.125876

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771825  s :     2.771825
      pz      :     1.013052  p :     3.023946
      px      :     1.002716
      py      :     1.008178
      dz2     :     0.086147  d :     0.407447
      dxz     :     0.100574
      dyz     :     0.066767
      dx2y2   :     0.077249
      dxy     :     0.076710
      f0      :     0.007674  f :     0.042127
      f+1     :     0.007448
      f-1     :     0.004413
      f+2     :     0.004947
      f-2     :     0.007630
      f+3     :     0.004662
      f-3     :     0.005353
  1 C s       :     2.761396  s :     2.761396
      pz      :     0.998257  p :     3.015971
      px      :     1.016127
      py      :     1.001587
      dz2     :     0.070713  d :     0.429904
      dxz     :     0.095415
      dyz     :     0.097200
      dx2y2   :     0.096329
      dxy     :     0.070248
      f0      :     0.004283  f :     0.045144
      f+1     :     0.010421
      f-1     :     0.004376
      f+2     :     0.006964
      f-2     :     0.006778
      f+3     :     0.005026
      f-3     :     0.007296
  2 C s       :     2.757372  s :     2.757372
      pz      :     1.019814  p :     3.030881
      px      :     1.001632
      py      :     1.009435
      dz2     :     0.074664  d :     0.442921
      dxz     :     0.111365
      dyz     :     0.089927
      dx2y2   :     0.056190
      dxy     :     0.110775
      f0      :     0.008547  f :     0.046510
      f+1     :     0.007053
      f-1     :     0.003977
      f+2     :     0.008137
      f-2     :     0.007090
      f+3     :     0.006404
      f-3     :     0.005301
  3 C s       :     2.774419  s :     2.774419
      pz      :     1.014359  p :     3.018906
      px      :     0.997269
      py      :     1.007278
      dz2     :     0.082104  d :     0.410254
      dxz     :     0.100351
      dyz     :     0.051164
      dx2y2   :     0.110099
      dxy     :     0.066537
      f0      :     0.004343  f :     0.042090
      f+1     :     0.007349
      f-1     :     0.005184
      f+2     :     0.006859
      f-2     :     0.005682
      f+3     :     0.005624
      f-3     :     0.007049
  4 C s       :     2.781642  s :     2.781642
      pz      :     1.005362  p :     3.026869
      px      :     1.004879
      py      :     1.016628
      dz2     :     0.087244  d :     0.374455
      dxz     :     0.060541
      dyz     :     0.084345
      dx2y2   :     0.058798
      dxy     :     0.083527
      f0      :     0.005792  f :     0.038619
      f+1     :     0.005880
      f-1     :     0.005711
      f+2     :     0.006682
      f-2     :     0.003475
      f+3     :     0.007618
      f-3     :     0.003460
  5 H s       :     0.819692  s :     0.819692
      pz      :     0.013252  p :     0.056244
      px      :     0.013311
      py      :     0.029681
  6 H s       :     0.818550  s :     0.818550
      pz      :     0.015158  p :     0.056369
      px      :     0.024689
      py      :     0.016522
  7 H s       :     0.815812  s :     0.815812
      pz      :     0.022803  p :     0.052798
      px      :     0.010914
      py      :     0.019080
  8 H s       :     0.818609  s :     0.818609
      pz      :     0.014909  p :     0.057681
      px      :     0.012552
      py      :     0.030221
  9 H s       :     0.819665  s :     0.819665
      pz      :     0.017739  p :     0.057336
      px      :     0.020264
      py      :     0.019333
 10 H s       :     0.815900  s :     0.815900
      pz      :     0.014666  p :     0.055360
      px      :     0.016903
      py      :     0.023790
 11 H s       :     0.821053  s :     0.821053
      pz      :     0.012777  p :     0.054450
      px      :     0.011138
      py      :     0.030536
 12 H s       :     0.818685  s :     0.818685
      pz      :     0.027808  p :     0.058536
      px      :     0.018825
      py      :     0.011904
 13 H s       :     0.818255  s :     0.818255
      pz      :     0.013902  p :     0.067402
      px      :     0.021610
      py      :     0.031891
 14 H s       :     0.823582  s :     0.823582
      pz      :     0.026145  p :     0.056396
      px      :     0.012146
      py      :     0.018105
 15 C s       :     2.764087  s :     2.764087
      pz      :     1.016053  p :     3.020895
      px      :     0.995280
      py      :     1.009562
      dz2     :     0.090414  d :     0.425809
      dxz     :     0.091113
      dyz     :     0.073953
      dx2y2   :     0.066303
      dxy     :     0.104026
      f0      :     0.006621  f :     0.045107
      f+1     :     0.007524
      f-1     :     0.006018
      f+2     :     0.008189
      f-2     :     0.005323
      f+3     :     0.007285
      f-3     :     0.004148
 16 C s       :     2.754774  s :     2.754774
      pz      :     1.017402  p :     3.023137
      px      :     0.999867
      py      :     1.005868
      dz2     :     0.096303  d :     0.441605
      dxz     :     0.120989
      dyz     :     0.069885
      dx2y2   :     0.102529
      dxy     :     0.051899
      f0      :     0.009934  f :     0.047005
      f+1     :     0.008091
      f-1     :     0.004519
      f+2     :     0.006499
      f-2     :     0.007806
      f+3     :     0.004059
      f-3     :     0.006096
 17 C s       :     2.767146  s :     2.767146
      pz      :     0.984113  p :     3.033631
      px      :     1.005345
      py      :     1.044174
      dz2     :     0.080798  d :     0.406726
      dxz     :     0.092622
      dyz     :     0.089392
      dx2y2   :     0.074766
      dxy     :     0.069147
      f0      :     0.004483  f :     0.040196
      f+1     :     0.009475
      f-1     :     0.003980
      f+2     :     0.005157
      f-2     :     0.006955
      f+3     :     0.004642
      f-3     :     0.005504
 18 C s       :     2.789603  s :     2.789603
      pz      :     1.000079  p :     3.026177
      px      :     0.999465
      py      :     1.026634
      dz2     :     0.073394  d :     0.365739
      dxz     :     0.091035
      dyz     :     0.072701
      dx2y2   :     0.034526
      dxy     :     0.094084
      f0      :     0.006877  f :     0.035561
      f+1     :     0.006342
      f-1     :     0.002932
      f+2     :     0.006589
      f-2     :     0.004906
      f+3     :     0.004704
      f-3     :     0.003210
 19 C s       :     2.784916  s :     2.784916
      pz      :     1.001069  p :     3.029679
      px      :     1.008332
      py      :     1.020277
      dz2     :     0.083369  d :     0.374605
      dxz     :     0.096624
      dyz     :     0.040346
      dx2y2   :     0.095071
      dxy     :     0.059195
      f0      :     0.004979  f :     0.038067
      f+1     :     0.005983
      f-1     :     0.005382
      f+2     :     0.004614
      f-2     :     0.005841
      f+3     :     0.003781
      f-3     :     0.007486
 20 H s       :     0.812328  s :     0.812328
      pz      :     0.022889  p :     0.056067
      px      :     0.013307
      py      :     0.019871
 21 H s       :     0.811420  s :     0.811420
      pz      :     0.012048  p :     0.054364
      px      :     0.018650
      py      :     0.023666
 22 H s       :     0.818740  s :     0.818740
      pz      :     0.020183  p :     0.059793
      px      :     0.025539
      py      :     0.014071
 23 H s       :     0.812320  s :     0.812320
      pz      :     0.012836  p :     0.057455
      px      :     0.013636
      py      :     0.030984
 24 H s       :     0.824773  s :     0.824773
      pz      :     0.027327  p :     0.057994
      px      :     0.011729
      py      :     0.018938
 25 H s       :     0.822750  s :     0.822750
      pz      :     0.021226  p :     0.070369
      px      :     0.016085
      py      :     0.033058
 26 H s       :     0.822779  s :     0.822779
      pz      :     0.020222  p :     0.062230
      px      :     0.018661
      py      :     0.023346
 27 H s       :     0.823996  s :     0.823996
      pz      :     0.012907  p :     0.058444
      px      :     0.021515
      py      :     0.024023
 28 H s       :     0.821761  s :     0.821761
      pz      :     0.012202  p :     0.058642
      px      :     0.012136
      py      :     0.034304
 29 H s       :     0.821565  s :     0.821565
      pz      :     0.026776  p :     0.056600
      px      :     0.015451
      py      :     0.014373
 30 C s       :     2.783474  s :     2.783474
      pz      :     1.000248  p :     3.023035
      px      :     1.006062
      py      :     1.016725
      dz2     :     0.096779  d :     0.391834
      dxz     :     0.076379
      dyz     :     0.027424
      dx2y2   :     0.110832
      dxy     :     0.080420
      f0      :     0.003728  f :     0.040200
      f+1     :     0.005190
      f-1     :     0.004345
      f+2     :     0.005052
      f-2     :     0.008052
      f+3     :     0.006681
      f-3     :     0.007152
 31 C s       :     2.764215  s :     2.764215
      pz      :     1.010808  p :     3.030161
      px      :     1.006326
      py      :     1.013027
      dz2     :     0.056136  d :     0.405828
      dxz     :     0.098940
      dyz     :     0.081160
      dx2y2   :     0.070569
      dxy     :     0.099023
      f0      :     0.004109  f :     0.042675
      f+1     :     0.006305
      f-1     :     0.006675
      f+2     :     0.004072
      f-2     :     0.006741
      f+3     :     0.008188
      f-3     :     0.006586
 32 C s       :     2.757995  s :     2.757995
      pz      :     1.007117  p :     3.017975
      px      :     1.015267
      py      :     0.995591
      dz2     :     0.055930  d :     0.428816
      dxz     :     0.113063
      dyz     :     0.069332
      dx2y2   :     0.103788
      dxy     :     0.086703
      f0      :     0.004061  f :     0.045070
      f+1     :     0.007736
      f-1     :     0.004646
      f+2     :     0.008105
      f-2     :     0.004218
      f+3     :     0.006185
      f-3     :     0.010119
 33 C s       :     2.743832  s :     2.743832
      pz      :     1.018239  p :     3.033284
      px      :     1.012203
      py      :     1.002842
      dz2     :     0.108324  d :     0.444156
      dxz     :     0.086569
      dyz     :     0.051361
      dx2y2   :     0.088498
      dxy     :     0.109403
      f0      :     0.005246  f :     0.048803
      f+1     :     0.006257
      f-1     :     0.005608
      f+2     :     0.010176
      f-2     :     0.006661
      f+3     :     0.008044
      f-3     :     0.006811
 34 C s       :     2.780157  s :     2.780157
      pz      :     1.007984  p :     3.008989
      px      :     0.994933
      py      :     1.006072
      dz2     :     0.072725  d :     0.410624
      dxz     :     0.091809
      dyz     :     0.092865
      dx2y2   :     0.055057
      dxy     :     0.098169
      f0      :     0.005847  f :     0.043382
      f+1     :     0.005918
      f-1     :     0.006884
      f+2     :     0.006821
      f-2     :     0.006003
      f+3     :     0.005529
      f-3     :     0.006380
 35 H s       :     0.819906  s :     0.819906
      pz      :     0.027929  p :     0.050503
      px      :     0.011681
      py      :     0.010892
 36 H s       :     0.825500  s :     0.825500
      pz      :     0.014193  p :     0.063003
      px      :     0.013062
      py      :     0.035748
 37 H s       :     0.817589  s :     0.817589
      pz      :     0.019122  p :     0.061626
      px      :     0.019073
      py      :     0.023431
 38 H s       :     0.819626  s :     0.819626
      pz      :     0.026040  p :     0.057647
      px      :     0.017813
      py      :     0.013795
 39 H s       :     0.816806  s :     0.816806
      pz      :     0.024973  p :     0.057290
      px      :     0.019671
      py      :     0.012646
 40 H s       :     0.819189  s :     0.819189
      pz      :     0.017099  p :     0.055152
      px      :     0.011652
      py      :     0.026401
 41 H s       :     0.808621  s :     0.808621
      pz      :     0.035474  p :     0.066663
      px      :     0.014684
      py      :     0.016505
 42 H s       :     0.811537  s :     0.811537
      pz      :     0.013177  p :     0.053980
      px      :     0.015254
      py      :     0.025550
 43 H s       :     0.822144  s :     0.822144
      pz      :     0.014113  p :     0.050459
      px      :     0.018876
      py      :     0.017470
 44 H s       :     0.812276  s :     0.812276
      pz      :     0.024313  p :     0.056595
      px      :     0.013881
      py      :     0.018401
 45 C s       :     2.783945  s :     2.783945
      pz      :     1.006184  p :     3.019064
      px      :     1.015439
      py      :     0.997441
      dz2     :     0.064074  d :     0.407152
      dxz     :     0.099629
      dyz     :     0.090505
      dx2y2   :     0.092514
      dxy     :     0.060430
      f0      :     0.007143  f :     0.041489
      f+1     :     0.001218
      f-1     :     0.009507
      f+2     :     0.005853
      f-2     :     0.006121
      f+3     :     0.008088
      f-3     :     0.003559
 46 C s       :     2.781563  s :     2.781563
      pz      :     0.998558  p :     3.031985
      px      :     1.014161
      py      :     1.019266
      dz2     :     0.103530  d :     0.393642
      dxz     :     0.055988
      dyz     :     0.092636
      dx2y2   :     0.034569
      dxy     :     0.106918
      f0      :     0.004920  f :     0.042382
      f+1     :     0.006115
      f-1     :     0.009575
      f+2     :     0.007613
      f-2     :     0.007097
      f+3     :     0.001717
      f-3     :     0.005345
 47 C s       :     2.815264  s :     2.815264
      pz      :     1.003003  p :     3.023617
      px      :     1.026967
      py      :     0.993647
      dz2     :     0.065084  d :     0.348347
      dxz     :     0.069691
      dyz     :     0.084932
      dx2y2   :     0.075318
      dxy     :     0.053323
      f0      :     0.007345  f :     0.032717
      f+1     :     0.002408
      f-1     :     0.005825
      f+2     :     0.004282
      f-2     :     0.004005
      f+3     :     0.005606
      f-3     :     0.003246
 48 C s       :     2.766693  s :     2.766693
      pz      :     1.039461  p :     3.048800
      px      :     1.031059
      py      :     0.978280
      dz2     :     0.087829  d :     0.413241
      dxz     :     0.096974
      dyz     :     0.101814
      dx2y2   :     0.054641
      dxy     :     0.071984
      f0      :     0.008941  f :     0.042451
      f+1     :     0.005717
      f-1     :     0.009702
      f+2     :     0.004343
      f-2     :     0.005981
      f+3     :     0.003399
      f-3     :     0.004369
 49 C s       :     2.784714  s :     2.784714
      pz      :     1.028187  p :     3.021590
      px      :     1.015671
      py      :     0.977733
      dz2     :     0.096091  d :     0.397011
      dxz     :     0.076650
      dyz     :     0.099328
      dx2y2   :     0.038692
      dxy     :     0.086250
      f0      :     0.006413  f :     0.040663
      f+1     :     0.008868
      f-1     :     0.010604
      f+2     :     0.004868
      f-2     :     0.003469
      f+3     :     0.002710
      f-3     :     0.003731
 50 H s       :     0.813425  s :     0.813425
      pz      :     0.018150  p :     0.057123
      px      :     0.025786
      py      :     0.013187
 51 H s       :     0.823792  s :     0.823792
      pz      :     0.019395  p :     0.054204
      px      :     0.024695
      py      :     0.010114
 52 H s       :     0.817018  s :     0.817018
      pz      :     0.014875  p :     0.062937
      px      :     0.029028
      py      :     0.019034
 53 H s       :     0.819101  s :     0.819101
      pz      :     0.011659  p :     0.053331
      px      :     0.026405
      py      :     0.015268
 54 H s       :     0.823225  s :     0.823225
      pz      :     0.013588  p :     0.054724
      px      :     0.030127
      py      :     0.011009
 55 H s       :     0.822529  s :     0.822529
      pz      :     0.019598  p :     0.056364
      px      :     0.023364
      py      :     0.013402
 56 H s       :     0.818865  s :     0.818865
      pz      :     0.013847  p :     0.054352
      px      :     0.022142
      py      :     0.018362
 57 H s       :     0.822097  s :     0.822097
      pz      :     0.020415  p :     0.068469
      px      :     0.030660
      py      :     0.017394
 58 H s       :     0.819374  s :     0.819374
      pz      :     0.011080  p :     0.054892
      px      :     0.022383
      py      :     0.021429
 59 H s       :     0.822838  s :     0.822838
      pz      :     0.012513  p :     0.054506
      px      :     0.027688
      py      :     0.014305
 60 C s       :     2.775200  s :     2.775200
      pz      :     1.009990  p :     3.025288
      px      :     1.008660
      py      :     1.006638
      dz2     :     0.051584  d :     0.400619
      dxz     :     0.083333
      dyz     :     0.087927
      dx2y2   :     0.095265
      dxy     :     0.082510
      f0      :     0.003109  f :     0.041488
      f+1     :     0.005000
      f-1     :     0.007402
      f+2     :     0.006541
      f-2     :     0.003604
      f+3     :     0.009241
      f-3     :     0.006591
 61 C s       :     2.760341  s :     2.760341
      pz      :     1.018003  p :     3.037817
      px      :     1.006847
      py      :     1.012966
      dz2     :     0.049300  d :     0.395053
      dxz     :     0.075975
      dyz     :     0.099531
      dx2y2   :     0.079626
      dxy     :     0.090620
      f0      :     0.002921  f :     0.042172
      f+1     :     0.008151
      f-1     :     0.005658
      f+2     :     0.003395
      f-2     :     0.006246
      f+3     :     0.008726
      f-3     :     0.007075
 62 C s       :     2.770652  s :     2.770652
      pz      :     1.018680  p :     3.039920
      px      :     1.015110
      py      :     1.006130
      dz2     :     0.091320  d :     0.391140
      dxz     :     0.046994
      dyz     :     0.065403
      dx2y2   :     0.098163
      dxy     :     0.089260
      f0      :     0.005753  f :     0.040390
      f+1     :     0.001643
      f-1     :     0.003952
      f+2     :     0.006465
      f-2     :     0.007923
      f+3     :     0.006604
      f-3     :     0.008052
 63 C s       :     2.795036  s :     2.795036
      pz      :     1.018141  p :     3.025214
      px      :     0.991547
      py      :     1.015526
      dz2     :     0.039809  d :     0.363298
      dxz     :     0.077149
      dyz     :     0.090707
      dx2y2   :     0.081379
      dxy     :     0.074254
      f0      :     0.002769  f :     0.036011
      f+1     :     0.006069
      f-1     :     0.005710
      f+2     :     0.004106
      f-2     :     0.003762
      f+3     :     0.005708
      f-3     :     0.007887
 64 C s       :     2.794158  s :     2.794158
      pz      :     1.019136  p :     3.028953
      px      :     0.998433
      py      :     1.011384
      dz2     :     0.091659  d :     0.372187
      dxz     :     0.045371
      dyz     :     0.054135
      dx2y2   :     0.079230
      dxy     :     0.101793
      f0      :     0.005863  f :     0.036898
      f+1     :     0.002545
      f-1     :     0.002426
      f+2     :     0.006614
      f-2     :     0.005901
      f+3     :     0.006845
      f-3     :     0.006706
 65 H s       :     0.818950  s :     0.818950
      pz      :     0.021508  p :     0.057251
      px      :     0.023638
      py      :     0.012105
 66 H s       :     0.820119  s :     0.820119
      pz      :     0.028872  p :     0.060700
      px      :     0.013834
      py      :     0.017993
 67 H s       :     0.813807  s :     0.813807
      pz      :     0.026142  p :     0.064970
      px      :     0.018897
      py      :     0.019930
 68 H s       :     0.820194  s :     0.820194
      pz      :     0.032060  p :     0.069803
      px      :     0.015860
      py      :     0.021883
 69 H s       :     0.817751  s :     0.817751
      pz      :     0.018171  p :     0.064913
      px      :     0.030400
      py      :     0.016341
 70 H s       :     0.824858  s :     0.824858
      pz      :     0.033855  p :     0.060409
      px      :     0.014010
      py      :     0.012544
 71 H s       :     0.822657  s :     0.822657
      pz      :     0.020493  p :     0.049550
      px      :     0.017263
      py      :     0.011794
 72 H s       :     0.822171  s :     0.822171
      pz      :     0.027057  p :     0.068842
      px      :     0.016959
      py      :     0.024826
 73 H s       :     0.824347  s :     0.824347
      pz      :     0.033479  p :     0.057364
      px      :     0.011771
      py      :     0.012114
 74 H s       :     0.825108  s :     0.825108
      pz      :     0.015442  p :     0.059330
      px      :     0.021555
      py      :     0.022333
 75 C s       :     2.770406  s :     2.770406
      pz      :     1.018762  p :     3.032733
      px      :     1.008432
      py      :     1.005539
      dz2     :     0.055627  d :     0.401197
      dxz     :     0.067020
      dyz     :     0.096080
      dx2y2   :     0.085841
      dxy     :     0.096628
      f0      :     0.004021  f :     0.040254
      f+1     :     0.004464
      f-1     :     0.005292
      f+2     :     0.005116
      f-2     :     0.005975
      f+3     :     0.005995
      f-3     :     0.009391
 76 C s       :     2.773879  s :     2.773879
      pz      :     1.005462  p :     3.028154
      px      :     1.013369
      py      :     1.009322
      dz2     :     0.104346  d :     0.405330
      dxz     :     0.031970
      dyz     :     0.093320
      dx2y2   :     0.109797
      dxy     :     0.065898
      f0      :     0.004826  f :     0.040498
      f+1     :     0.004254
      f-1     :     0.005837
      f+2     :     0.006502
      f-2     :     0.005981
      f+3     :     0.008031
      f-3     :     0.005067
 77 C s       :     2.786068  s :     2.786068
      pz      :     1.015580  p :     3.025267
      px      :     1.006518
      py      :     1.003169
      dz2     :     0.061588  d :     0.382344
      dxz     :     0.097193
      dyz     :     0.066535
      dx2y2   :     0.081302
      dxy     :     0.075726
      f0      :     0.004892  f :     0.038717
      f+1     :     0.006139
      f-1     :     0.004403
      f+2     :     0.005456
      f-2     :     0.005013
      f+3     :     0.007705
      f-3     :     0.005108
 78 C s       :     2.779136  s :     2.779136
      pz      :     1.013636  p :     3.032443
      px      :     1.005770
      py      :     1.013037
      dz2     :     0.089616  d :     0.398387
      dxz     :     0.056506
      dyz     :     0.064748
      dx2y2   :     0.093447
      dxy     :     0.094070
      f0      :     0.004777  f :     0.040561
      f+1     :     0.002041
      f-1     :     0.004094
      f+2     :     0.008252
      f-2     :     0.008063
      f+3     :     0.006716
      f-3     :     0.006618
 79 C s       :     2.788035  s :     2.788035
      pz      :     1.008952  p :     3.019724
      px      :     0.999425
      py      :     1.011347
      dz2     :     0.044304  d :     0.397495
      dxz     :     0.088001
      dyz     :     0.096422
      dx2y2   :     0.098632
      dxy     :     0.070136
      f0      :     0.003257  f :     0.040422
      f+1     :     0.004835
      f-1     :     0.007672
      f+2     :     0.005580
      f-2     :     0.003666
      f+3     :     0.008521
      f-3     :     0.006891
 80 H s       :     0.818740  s :     0.818740
      pz      :     0.030213  p :     0.059389
      px      :     0.012419
      py      :     0.016756
 81 H s       :     0.818446  s :     0.818446
      pz      :     0.019753  p :     0.059922
      px      :     0.021162
      py      :     0.019007
 82 H s       :     0.822008  s :     0.822008
      pz      :     0.014887  p :     0.065842
      px      :     0.036701
      py      :     0.014254
 83 H s       :     0.822002  s :     0.822002
      pz      :     0.028702  p :     0.051167
      px      :     0.011377
      py      :     0.011089
 84 H s       :     0.820275  s :     0.820275
      pz      :     0.025266  p :     0.058071
      px      :     0.020491
      py      :     0.012314
 85 H s       :     0.818949  s :     0.818949
      pz      :     0.013911  p :     0.054297
      px      :     0.014254
      py      :     0.026131
 86 H s       :     0.825809  s :     0.825809
      pz      :     0.033468  p :     0.058008
      px      :     0.012850
      py      :     0.011690
 87 H s       :     0.816569  s :     0.816569
      pz      :     0.017488  p :     0.060109
      px      :     0.026614
      py      :     0.016007
 88 H s       :     0.822023  s :     0.822023
      pz      :     0.024557  p :     0.054228
      px      :     0.010328
      py      :     0.019344
 89 H s       :     0.822272  s :     0.822272
      pz      :     0.017410  p :     0.051852
      px      :     0.023893
      py      :     0.010549


                      *****************************
                      * 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      6.1771     6.0000    -0.1771     3.9277     3.9277     0.0000
  1 C      6.1300     6.0000    -0.1300     3.9103     3.9103     0.0000
  2 C      6.2024     6.0000    -0.2024     3.8877     3.8877     0.0000
  3 C      6.1565     6.0000    -0.1565     3.8902     3.8902    -0.0000
  4 C      6.1397     6.0000    -0.1397     3.8969     3.8969     0.0000
  5 H      0.9205     1.0000     0.0795     0.9778     0.9778     0.0000
  6 H      0.9113     1.0000     0.0887     0.9746     0.9746     0.0000
  7 H      0.9265     1.0000     0.0735     0.9760     0.9760    -0.0000
  8 H      0.9101     1.0000     0.0899     0.9769     0.9769    -0.0000
  9 H      0.9283     1.0000     0.0717     0.9729     0.9729    -0.0000
 10 H      0.9196     1.0000     0.0804     0.9763     0.9763    -0.0000
 11 H      0.9278     1.0000     0.0722     0.9826     0.9826     0.0000
 12 H      0.9171     1.0000     0.0829     0.9771     0.9771    -0.0000
 13 H      0.9164     1.0000     0.0836     0.9796     0.9796    -0.0000
 14 H      0.9153     1.0000     0.0847     0.9760     0.9760    -0.0000
 15 C      6.1406     6.0000    -0.1406     3.8947     3.8947    -0.0000
 16 C      6.1421     6.0000    -0.1421     3.8811     3.8811     0.0000
 17 C      6.2066     6.0000    -0.2066     3.8726     3.8726     0.0000
 18 C      6.1469     6.0000    -0.1469     3.9009     3.9009    -0.0000
 19 C      6.1719     6.0000    -0.1719     3.9214     3.9214    -0.0000
 20 H      0.9184     1.0000     0.0816     0.9748     0.9748    -0.0000
 21 H      0.9238     1.0000     0.0762     0.9806     0.9806    -0.0000
 22 H      0.9089     1.0000     0.0911     0.9723     0.9723    -0.0000
 23 H      0.9333     1.0000     0.0667     0.9724     0.9724     0.0000
 24 H      0.9312     1.0000     0.0688     0.9714     0.9714     0.0000
 25 H      0.9156     1.0000     0.0844     0.9741     0.9741     0.0000
 26 H      0.9154     1.0000     0.0846     0.9768     0.9768    -0.0000
 27 H      0.9146     1.0000     0.0854     0.9752     0.9752    -0.0000
 28 H      0.9239     1.0000     0.0761     0.9787     0.9787    -0.0000
 29 H      0.9076     1.0000     0.0924     0.9767     0.9767    -0.0000
 30 C      6.2441     6.0000    -0.2441     3.9222     3.9222    -0.0000
 31 C      6.1062     6.0000    -0.1062     3.8829     3.8829    -0.0000
 32 C      6.1801     6.0000    -0.1801     3.9140     3.9140    -0.0000
 33 C      6.0700     6.0000    -0.0700     3.8818     3.8818    -0.0000
 34 C      6.1287     6.0000    -0.1287     3.8556     3.8556    -0.0000
 35 H      0.9225     1.0000     0.0775     0.9666     0.9666    -0.0000
 36 H      0.9011     1.0000     0.0989     0.9758     0.9758    -0.0000
 37 H      0.9142     1.0000     0.0858     0.9739     0.9739     0.0000
 38 H      0.9075     1.0000     0.0925     0.9781     0.9781     0.0000
 39 H      0.9295     1.0000     0.0705     0.9888     0.9888    -0.0000
 40 H      0.9204     1.0000     0.0796     0.9675     0.9675    -0.0000
 41 H      0.9705     1.0000     0.0295     1.0139     1.0139    -0.0000
 42 H      0.9388     1.0000     0.0612     0.9795     0.9795    -0.0000
 43 H      0.9097     1.0000     0.0903     0.9737     0.9737    -0.0000
 44 H      0.9501     1.0000     0.0499     0.9881     0.9881    -0.0000
 45 C      6.1501     6.0000    -0.1501     3.8577     3.8577    -0.0000
 46 C      6.1504     6.0000    -0.1504     3.9035     3.9035     0.0000
 47 C      6.2094     6.0000    -0.2094     3.8808     3.8808     0.0000
 48 C      6.1824     6.0000    -0.1824     3.8244     3.8244    -0.0000
 49 C      6.1749     6.0000    -0.1749     3.8726     3.8726    -0.0000
 50 H      0.9241     1.0000     0.0759     0.9744     0.9744     0.0000
 51 H      0.9075     1.0000     0.0925     0.9722     0.9722     0.0000
 52 H      0.9169     1.0000     0.0831     0.9832     0.9832    -0.0000
 53 H      0.9103     1.0000     0.0897     0.9724     0.9724     0.0000
 54 H      0.9052     1.0000     0.0948     0.9705     0.9705     0.0000
 55 H      0.9020     1.0000     0.0980     0.9766     0.9766     0.0000
 56 H      0.9239     1.0000     0.0761     0.9660     0.9660     0.0000
 57 H      0.9051     1.0000     0.0949     0.9759     0.9759     0.0000
 58 H      0.9235     1.0000     0.0765     0.9777     0.9777     0.0000
 59 H      0.9061     1.0000     0.0939     0.9729     0.9729    -0.0000
 60 C      6.1465     6.0000    -0.1465     3.8916     3.8916     0.0000
 61 C      6.0585     6.0000    -0.0585     3.8337     3.8337    -0.0000
 62 C      6.1953     6.0000    -0.1953     3.8838     3.8838     0.0000
 63 C      6.1384     6.0000    -0.1384     3.8901     3.8901    -0.0000
 64 C      6.1957     6.0000    -0.1957     3.9057     3.9057    -0.0000
 65 H      0.9221     1.0000     0.0779     0.9735     0.9735     0.0000
 66 H      0.9187     1.0000     0.0813     0.9809     0.9809     0.0000
 67 H      0.9325     1.0000     0.0675     0.9787     0.9787    -0.0000
 68 H      1.0030     1.0000    -0.0030     1.0342     1.0342    -0.0000
 69 H      0.9263     1.0000     0.0737     0.9857     0.9857     0.0000
 70 H      0.9173     1.0000     0.0827     0.9722     0.9722    -0.0000
 71 H      0.9103     1.0000     0.0897     0.9728     0.9728     0.0000
 72 H      0.9192     1.0000     0.0808     0.9865     0.9865     0.0000
 73 H      0.9207     1.0000     0.0793     0.9771     0.9771     0.0000
 74 H      0.9122     1.0000     0.0878     0.9761     0.9761    -0.0000
 75 C      6.1556     6.0000    -0.1556     3.8760     3.8760     0.0000
 76 C      6.1746     6.0000    -0.1746     3.9006     3.9006    -0.0000
 77 C      6.1527     6.0000    -0.1527     3.9100     3.9100     0.0000
 78 C      6.1809     6.0000    -0.1809     3.8758     3.8758     0.0000
 79 C      6.1644     6.0000    -0.1644     3.8710     3.8710    -0.0000
 80 H      0.9147     1.0000     0.0853     0.9793     0.9793    -0.0000
 81 H      0.9300     1.0000     0.0700     0.9789     0.9789     0.0000
 82 H      0.9442     1.0000     0.0558     0.9713     0.9713     0.0000
 83 H      0.9096     1.0000     0.0904     0.9700     0.9700     0.0000
 84 H      0.9127     1.0000     0.0873     0.9759     0.9759    -0.0000
 85 H      0.9087     1.0000     0.0913     0.9746     0.9746     0.0000
 86 H      0.9047     1.0000     0.0953     0.9723     0.9723     0.0000
 87 H      0.9215     1.0000     0.0785     0.9721     0.9721     0.0000
 88 H      0.9155     1.0000     0.0845     0.9759     0.9759    -0.0000
 89 H      0.9087     1.0000     0.0913     0.9691     0.9691    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9859 B(  0-C ,  4-C ) :   0.9864 B(  0-C ,  5-H ) :   0.9915 
B(  0-C ,  6-H ) :   0.9912 B(  1-C ,  2-C ) :   0.9721 B(  1-C ,  7-H ) :   0.9922 
B(  1-C ,  8-H ) :   0.9948 B(  2-C ,  3-C ) :   0.9762 B(  2-C ,  9-H ) :   0.9913 
B(  2-C , 10-H ) :   0.9874 B(  3-C ,  4-C ) :   0.9606 B(  3-C , 11-H ) :   0.9950 
B(  3-C , 12-H ) :   0.9902 B(  4-C , 13-H ) :   0.9999 B(  4-C , 14-H ) :   0.9864 
B( 15-C , 16-C ) :   0.9801 B( 15-C , 19-C ) :   0.9702 B( 15-C , 20-H ) :   0.9920 
B( 15-C , 21-H ) :   0.9893 B( 16-C , 17-C ) :   0.9517 B( 16-C , 22-H ) :   0.9896 
B( 16-C , 23-H ) :   0.9998 B( 17-C , 18-C ) :   0.9646 B( 17-C , 24-H ) :   0.9941 
B( 17-C , 25-H ) :   0.9985 B( 18-C , 19-C ) :   0.9877 B( 18-C , 26-H ) :   0.9914 
B( 18-C , 27-H ) :   0.9925 B( 19-C , 28-H ) :   0.9908 B( 19-C , 29-H ) :   0.9851 
B( 30-C , 31-C ) :   0.9850 B( 30-C , 34-C ) :   0.9501 B( 30-C , 35-H ) :   1.0011 
B( 30-C , 36-H ) :   0.9857 B( 31-C , 32-C ) :   0.9649 B( 31-C , 37-H ) :   0.9877 
B( 31-C , 38-H ) :   0.9967 B( 32-C , 33-C ) :   0.9662 B( 32-C , 39-H ) :   0.9928 
B( 32-C , 40-H ) :   0.9992 B( 33-C , 34-C ) :   0.9654 B( 33-C , 41-H ) :   0.9954 
B( 33-C , 42-H ) :   1.0044 B( 34-C , 43-H ) :   0.9812 B( 34-C , 44-H ) :   1.0054 
B( 45-C , 46-C ) :   0.9672 B( 45-C , 49-C ) :   0.9662 B( 45-C , 50-H ) :   1.0000 
B( 45-C , 51-H ) :   0.9843 B( 46-C , 47-C ) :   0.9780 B( 46-C , 52-H ) :   0.9903 
B( 46-C , 53-H ) :   0.9927 B( 47-C , 48-C ) :   0.9523 B( 47-C , 54-H ) :   0.9882 
B( 47-C , 55-H ) :   0.9878 B( 48-C , 49-C ) :   0.9392 B( 48-C , 56-H ) :   1.0022 
B( 48-C , 57-H ) :   0.9940 B( 49-C , 58-H ) :   0.9967 B( 49-C , 59-H ) :   0.9969 
B( 60-C , 61-C ) :   0.9603 B( 60-C , 64-C ) :   0.9673 B( 60-C , 65-H ) :   0.9921 
B( 60-C , 66-H ) :   0.9956 B( 61-C , 62-C ) :   0.9510 B( 61-C , 67-H ) :   0.9976 
B( 61-C , 68-H ) :   0.9922 B( 62-C , 63-C ) :   0.9603 B( 62-C , 69-H ) :   0.9983 
B( 62-C , 70-H ) :   0.9920 B( 63-C , 64-C ) :   0.9777 B( 63-C , 71-H ) :   0.9840 
B( 63-C , 72-H ) :   0.9976 B( 64-C , 73-H ) :   0.9928 B( 64-C , 74-H ) :   0.9920 
B( 75-C , 76-C ) :   0.9664 B( 75-C , 79-C ) :   0.9647 B( 75-C , 80-H ) :   0.9917 
B( 75-C , 81-H ) :   0.9907 B( 76-C , 77-C ) :   0.9852 B( 76-C , 82-H ) :   0.9941 
B( 76-C , 83-H ) :   0.9852 B( 77-C , 78-C ) :   0.9768 B( 77-C , 84-H ) :   0.9851 
B( 77-C , 85-H ) :   0.9878 B( 78-C , 79-C ) :   0.9548 B( 78-C , 86-H ) :   0.9867 
B( 78-C , 87-H ) :   1.0000 B( 79-C , 88-H ) :   0.9945 B( 79-C , 89-H ) :   0.9926 


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

Total SCF time: 0 days 0 hours 3 min 58 sec 

Total time                  ....     238.392 sec
Sum of individual times     ....     234.422 sec  ( 98.3%)

Fock matrix formation       ....     220.317 sec  ( 92.4%)
  Split-RI-J                ....      20.454 sec  (  9.3% of F)
  Chain of spheres X        ....     198.926 sec  ( 90.3% of F)
Diagonalization             ....       2.212 sec  (  0.9%)
Density matrix formation    ....       0.309 sec  (  0.1%)
Population analysis         ....       0.512 sec  (  0.2%)
Initial guess               ....       2.014 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.778 sec  (  0.7%)
SOSCF solution              ....       1.961 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 293.7 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 (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.869 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 (    1.695 sec)
  Aux angular momentum 1               ... done (    2.659 sec)
  Aux angular momentum 2               ... done (    2.750 sec)
  Aux angular momentum 3               ... done (    1.817 sec)
  Aux angular momentum 4               ... done (    0.741 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.990 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     0.767 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     5.876 sec

  Phase 2 completed in     7.282 sec
RI-Integral transformation completed in    17.281 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 =  1245.461 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.076692387 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                  ...    24082
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4105.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6518e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.5183e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.8964e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6093e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   5.0167e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   9.4746e-05 (   9.3 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                  ...   403071
Total number of batches                      ...     6347
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 :   -0.184925
   1 C :   -0.137585
   2 C :   -0.210082
   3 C :   -0.165485
   4 C :   -0.147368
   5 H :    0.083233
   6 H :    0.092514
   7 H :    0.077358
   8 H :    0.093839
   9 H :    0.075974
  10 H :    0.084541
  11 H :    0.076206
  12 H :    0.087040
  13 H :    0.087359
  14 H :    0.088478
  15 C :   -0.147763
  16 C :   -0.149692
  17 C :   -0.214377
  18 C :   -0.154270
  19 C :   -0.179448
  20 H :    0.085441
  21 H :    0.079897
  22 H :    0.094894
  23 H :    0.070439
  24 H :    0.072546
  25 H :    0.088116
  26 H :    0.088291
  27 H :    0.089047
  28 H :    0.079927
  29 H :    0.096153
  30 C :   -0.251624
  31 C :   -0.115471
  32 C :   -0.189373
  33 C :   -0.076365
  34 C :   -0.137205
  35 H :    0.081371
  36 H :    0.102804
  37 H :    0.090141
  38 H :    0.096643
  39 H :    0.075753
  40 H :    0.083948
  41 H :    0.032407
  42 H :    0.065531
  43 H :    0.094429
  44 H :    0.053806
  45 C :   -0.157646
  46 C :   -0.158105
  47 C :   -0.217261
  48 C :   -0.191260
  49 C :   -0.182932
  50 H :    0.079791
  51 H :    0.096349
  52 H :    0.086923
  53 H :    0.093591
  54 H :    0.098766
  55 H :    0.102014
  56 H :    0.080245
  57 H :    0.099315
  58 H :    0.080221
  59 H :    0.097975
  60 C :   -0.154552
  61 C :   -0.065135
  62 C :   -0.203381
  63 C :   -0.146159
  64 C :   -0.203285
  65 H :    0.081730
  66 H :    0.085276
  67 H :    0.071668
  68 H :   -0.000149
  69 H :    0.078140
  70 H :    0.086713
  71 H :    0.093462
  72 H :    0.084564
  73 H :    0.083037
  74 H :    0.091539
  75 C :   -0.162196
  76 C :   -0.182373
  77 C :   -0.160484
  78 C :   -0.189024
  79 C :   -0.172803
  80 H :    0.089330
  81 H :    0.073425
  82 H :    0.059459
  83 H :    0.094409
  84 H :    0.091094
  85 H :    0.095318
  86 H :    0.099204
  87 H :    0.082535
  88 H :    0.088256
  89 H :    0.095298
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.248733
   1 C :   -0.255527
   2 C :   -0.280681
   3 C :   -0.249364
   4 C :   -0.225394
   5 H :    0.125742
   6 H :    0.126805
   7 H :    0.132943
   8 H :    0.125421
   9 H :    0.124637
  10 H :    0.130380
  11 H :    0.126183
  12 H :    0.124556
  13 H :    0.116052
  14 H :    0.121844
  15 C :   -0.258854
  16 C :   -0.269183
  17 C :   -0.251192
  18 C :   -0.220998
  19 C :   -0.230959
  20 H :    0.133231
  21 H :    0.135777
  22 H :    0.123165
  23 H :    0.131629
  24 H :    0.118816
  25 H :    0.108579
  26 H :    0.116812
  27 H :    0.119377
  28 H :    0.121310
  29 H :    0.123680
  30 C :   -0.242332
  31 C :   -0.246139
  32 C :   -0.253118
  33 C :   -0.272419
  34 C :   -0.246979
  35 H :    0.131134
  36 H :    0.113383
  37 H :    0.122460
  38 H :    0.124463
  39 H :    0.127622
  40 H :    0.127232
  41 H :    0.126304
  42 H :    0.135905
  43 H :    0.129245
  44 H :    0.132691
  45 C :   -0.255128
  46 C :   -0.252583
  47 C :   -0.224662
  48 C :   -0.274008
  49 C :   -0.247586
  50 H :    0.131008
  51 H :    0.123826
  52 H :    0.121823
  53 H :    0.129317
  54 H :    0.123967
  55 H :    0.123067
  56 H :    0.128398
  57 H :    0.111221
  58 H :    0.127361
  59 H :    0.124466
  60 C :   -0.245793
  61 C :   -0.238360
  62 C :   -0.245415
  63 C :   -0.223446
  64 C :   -0.236113
  65 H :    0.125465
  66 H :    0.120921
  67 H :    0.122777
  68 H :    0.111649
  69 H :    0.119052
  70 H :    0.116451
  71 H :    0.129653
  72 H :    0.110803
  73 H :    0.120043
  74 H :    0.117412
  75 C :   -0.247699
  76 C :   -0.251247
  77 C :   -0.236045
  78 C :   -0.253982
  79 C :   -0.249478
  80 H :    0.123632
  81 H :    0.123299
  82 H :    0.113752
  83 H :    0.128607
  84 H :    0.123430
  85 H :    0.128568
  86 H :    0.118018
  87 H :    0.124903
  88 H :    0.125505
  89 H :    0.127646

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770068  s :     2.770068
      pz      :     1.003533  p :     2.998003
      px      :     0.993891
      py      :     1.000580
      dz2     :     0.090804  d :     0.432685
      dxz     :     0.105376
      dyz     :     0.072157
      dx2y2   :     0.082699
      dxy     :     0.081649
      f0      :     0.008469  f :     0.047977
      f+1     :     0.008227
      f-1     :     0.005297
      f+2     :     0.005967
      f-2     :     0.008396
      f+3     :     0.005483
      f-3     :     0.006138
  1 C s       :     2.759594  s :     2.759594
      pz      :     0.989868  p :     2.990005
      px      :     1.005852
      py      :     0.994285
      dz2     :     0.075532  d :     0.454798
      dxz     :     0.100799
      dyz     :     0.102145
      dx2y2   :     0.101210
      dxy     :     0.075113
      f0      :     0.005087  f :     0.051130
      f+1     :     0.011196
      f-1     :     0.005144
      f+2     :     0.008124
      f-2     :     0.007641
      f+3     :     0.005854
      f-3     :     0.008085
  2 C s       :     2.755580  s :     2.755580
      pz      :     1.010564  p :     3.004478
      px      :     0.992806
      py      :     1.001108
      dz2     :     0.079293  d :     0.468039
      dxz     :     0.116452
      dyz     :     0.095090
      dx2y2   :     0.061525
      dxy     :     0.115679
      f0      :     0.009288  f :     0.052584
      f+1     :     0.007879
      f-1     :     0.004807
      f+2     :     0.008958
      f-2     :     0.008368
      f+3     :     0.007194
      f-3     :     0.006091
  3 C s       :     2.772701  s :     2.772701
      pz      :     1.005912  p :     2.992939
      px      :     0.987835
      py      :     0.999192
      dz2     :     0.087142  d :     0.435765
      dxz     :     0.104999
      dyz     :     0.057020
      dx2y2   :     0.114619
      dxy     :     0.071986
      f0      :     0.005122  f :     0.047959
      f+1     :     0.008291
      f-1     :     0.005970
      f+2     :     0.007676
      f-2     :     0.006522
      f+3     :     0.006406
      f-3     :     0.007971
  4 C s       :     2.779931  s :     2.779931
      pz      :     0.996683  p :     3.000783
      px      :     0.995568
      py      :     1.008532
      dz2     :     0.092469  d :     0.400360
      dxz     :     0.065462
      dyz     :     0.089591
      dx2y2   :     0.064316
      dxy     :     0.088522
      f0      :     0.006558  f :     0.044319
      f+1     :     0.006624
      f-1     :     0.006844
      f+2     :     0.007390
      f-2     :     0.004211
      f+3     :     0.008399
      f-3     :     0.004293
  5 H s       :     0.812378  s :     0.812378
      pz      :     0.014683  p :     0.061880
      px      :     0.014859
      py      :     0.032339
  6 H s       :     0.811285  s :     0.811285
      pz      :     0.016787  p :     0.061910
      px      :     0.027035
      py      :     0.018088
  7 H s       :     0.808540  s :     0.808540
      pz      :     0.025197  p :     0.058516
      px      :     0.012325
      py      :     0.020995
  8 H s       :     0.811336  s :     0.811336
      pz      :     0.016498  p :     0.063243
      px      :     0.013991
      py      :     0.032754
  9 H s       :     0.812201  s :     0.812201
      pz      :     0.019539  p :     0.063163
      px      :     0.022444
      py      :     0.021179
 10 H s       :     0.808508  s :     0.808508
      pz      :     0.016298  p :     0.061112
      px      :     0.018782
      py      :     0.026033
 11 H s       :     0.813648  s :     0.813648
      pz      :     0.014270  p :     0.060169
      px      :     0.012549
      py      :     0.033350
 12 H s       :     0.811192  s :     0.811192
      pz      :     0.030315  p :     0.064251
      px      :     0.020654
      py      :     0.013282
 13 H s       :     0.810935  s :     0.810935
      pz      :     0.015290  p :     0.073013
      px      :     0.023366
      py      :     0.034357
 14 H s       :     0.816262  s :     0.816262
      pz      :     0.028521  p :     0.061894
      px      :     0.013488
      py      :     0.019884
 15 C s       :     2.762295  s :     2.762295
      pz      :     1.007182  p :     2.994726
      px      :     0.985949
      py      :     1.001596
      dz2     :     0.095369  d :     0.450764
      dxz     :     0.095429
      dyz     :     0.079574
      dx2y2   :     0.071822
      dxy     :     0.108570
      f0      :     0.007392  f :     0.051069
      f+1     :     0.008362
      f-1     :     0.007040
      f+2     :     0.008931
      f-2     :     0.006139
      f+3     :     0.008188
      f-3     :     0.005018
 16 C s       :     2.752931  s :     2.752931
      pz      :     1.007740  p :     2.996969
      px      :     0.991130
      py      :     0.998099
      dz2     :     0.100677  d :     0.466256
      dxz     :     0.125662
      dyz     :     0.075270
      dx2y2   :     0.107565
      dxy     :     0.057083
      f0      :     0.010688  f :     0.053027
      f+1     :     0.008947
      f-1     :     0.005494
      f+2     :     0.007622
      f-2     :     0.008589
      f+3     :     0.004818
      f-3     :     0.006870
 17 C s       :     2.765366  s :     2.765366
      pz      :     0.975944  p :     3.007570
      px      :     0.995236
      py      :     1.036390
      dz2     :     0.085634  d :     0.432221
      dxz     :     0.098130
      dyz     :     0.094536
      dx2y2   :     0.079944
      dxy     :     0.073976
      f0      :     0.005359  f :     0.046036
      f+1     :     0.010256
      f-1     :     0.004746
      f+2     :     0.006258
      f-2     :     0.007792
      f+3     :     0.005397
      f-3     :     0.006228
 18 C s       :     2.787884  s :     2.787884
      pz      :     0.990787  p :     3.000338
      px      :     0.990850
      py      :     1.018701
      dz2     :     0.078174  d :     0.391579
      dxz     :     0.096233
      dyz     :     0.077896
      dx2y2   :     0.040129
      dxy     :     0.099146
      f0      :     0.007606  f :     0.041198
      f+1     :     0.007187
      f-1     :     0.003744
      f+2     :     0.007291
      f-2     :     0.005986
      f+3     :     0.005431
      f-3     :     0.003951
 19 C s       :     2.783227  s :     2.783227
      pz      :     0.992523  p :     3.003627
      px      :     0.998583
      py      :     1.012521
      dz2     :     0.088574  d :     0.400331
      dxz     :     0.101134
      dyz     :     0.046161
      dx2y2   :     0.100150
      dxy     :     0.064312
      f0      :     0.005719  f :     0.043774
      f+1     :     0.006974
      f-1     :     0.006224
      f+2     :     0.005354
      f-2     :     0.006536
      f+3     :     0.004621
      f-3     :     0.008345
 20 H s       :     0.805085  s :     0.805085
      pz      :     0.025128  p :     0.061684
      px      :     0.014866
      py      :     0.021689
 21 H s       :     0.804230  s :     0.804230
      pz      :     0.013411  p :     0.059992
      px      :     0.020618
      py      :     0.025964
 22 H s       :     0.811525  s :     0.811525
      pz      :     0.022013  p :     0.065311
      px      :     0.027846
      py      :     0.015451
 23 H s       :     0.805113  s :     0.805113
      pz      :     0.014285  p :     0.063258
      px      :     0.015065
      py      :     0.033908
 24 H s       :     0.817470  s :     0.817470
      pz      :     0.030067  p :     0.063714
      px      :     0.013139
      py      :     0.020508
 25 H s       :     0.815453  s :     0.815453
      pz      :     0.022910  p :     0.075968
      px      :     0.017548
      py      :     0.035510
 26 H s       :     0.815393  s :     0.815393
      pz      :     0.022023  p :     0.067794
      px      :     0.020446
      py      :     0.025326
 27 H s       :     0.816624  s :     0.816624
      pz      :     0.014326  p :     0.063999
      px      :     0.023568
      py      :     0.026105
 28 H s       :     0.814436  s :     0.814436
      pz      :     0.013563  p :     0.064254
      px      :     0.013519
      py      :     0.037172
 29 H s       :     0.814261  s :     0.814261
      pz      :     0.029144  p :     0.062060
      px      :     0.017105
      py      :     0.015810
 30 C s       :     2.781755  s :     2.781755
      pz      :     0.992496  p :     2.996918
      px      :     0.995829
      py      :     1.008592
      dz2     :     0.101553  d :     0.417695
      dxz     :     0.081545
      dyz     :     0.033578
      dx2y2   :     0.115173
      dxy     :     0.085845
      f0      :     0.004607  f :     0.045965
      f+1     :     0.005991
      f-1     :     0.005080
      f+2     :     0.005762
      f-2     :     0.008818
      f+3     :     0.007462
      f-3     :     0.008246
 31 C s       :     2.762512  s :     2.762512
      pz      :     1.002392  p :     3.003574
      px      :     0.997330
      py      :     1.003853
      dz2     :     0.061389  d :     0.431488
      dxz     :     0.103787
      dyz     :     0.086668
      dx2y2   :     0.075607
      dxy     :     0.104037
      f0      :     0.004888  f :     0.048566
      f+1     :     0.007080
      f-1     :     0.007442
      f+2     :     0.004965
      f-2     :     0.007815
      f+3     :     0.008946
      f-3     :     0.007430
 32 C s       :     2.756254  s :     2.756254
      pz      :     0.998771  p :     2.991478
      px      :     1.005510
      py      :     0.987196
      dz2     :     0.061413  d :     0.454326
      dxz     :     0.117482
      dyz     :     0.075170
      dx2y2   :     0.109034
      dxy     :     0.091227
      f0      :     0.004845  f :     0.051060
      f+1     :     0.008596
      f-1     :     0.005380
      f+2     :     0.009164
      f-2     :     0.005044
      f+3     :     0.007158
      f-3     :     0.010873
 33 C s       :     2.742025  s :     2.742025
      pz      :     1.009282  p :     3.005881
      px      :     1.002268
      py      :     0.994331
      dz2     :     0.113071  d :     0.469586
      dxz     :     0.091475
      dyz     :     0.057579
      dx2y2   :     0.093756
      dxy     :     0.113705
      f0      :     0.006184  f :     0.054927
      f+1     :     0.007173
      f-1     :     0.006485
      f+2     :     0.010928
      f-2     :     0.007498
      f+3     :     0.009051
      f-3     :     0.007609
 34 C s       :     2.778479  s :     2.778479
      pz      :     0.999344  p :     2.983076
      px      :     0.986282
      py      :     0.997450
      dz2     :     0.077578  d :     0.436216
      dxz     :     0.096904
      dyz     :     0.098171
      dx2y2   :     0.060380
      dxy     :     0.103183
      f0      :     0.006601  f :     0.049208
      f+1     :     0.006657
      f-1     :     0.007733
      f+2     :     0.007590
      f-2     :     0.007218
      f+3     :     0.006262
      f-3     :     0.007146
 35 H s       :     0.812498  s :     0.812498
      pz      :     0.030796  p :     0.056368
      px      :     0.013201
      py      :     0.012371
 36 H s       :     0.818095  s :     0.818095
      pz      :     0.015529  p :     0.068522
      px      :     0.014424
      py      :     0.038569
 37 H s       :     0.810229  s :     0.810229
      pz      :     0.020876  p :     0.067312
      px      :     0.020936
      py      :     0.025500
 38 H s       :     0.812261  s :     0.812261
      pz      :     0.028281  p :     0.063276
      px      :     0.019668
      py      :     0.015326
 39 H s       :     0.809340  s :     0.809340
      pz      :     0.027311  p :     0.063037
      px      :     0.021694
      py      :     0.014032
 40 H s       :     0.811664  s :     0.811664
      pz      :     0.018901  p :     0.061104
      px      :     0.013172
      py      :     0.029031
 41 H s       :     0.801274  s :     0.801274
      pz      :     0.038206  p :     0.072422
      px      :     0.016214
      py      :     0.018002
 42 H s       :     0.804182  s :     0.804182
      pz      :     0.014670  p :     0.059913
      px      :     0.017090
      py      :     0.028153
 43 H s       :     0.814737  s :     0.814737
      pz      :     0.015741  p :     0.056018
      px      :     0.020934
      py      :     0.019344
 44 H s       :     0.804716  s :     0.804716
      pz      :     0.026682  p :     0.062592
      px      :     0.015604
      py      :     0.020306
 45 C s       :     2.782136  s :     2.782136
      pz      :     0.997605  p :     2.993202
      px      :     1.008284
      py      :     0.987313
      dz2     :     0.068835  d :     0.432498
      dxz     :     0.104539
      dyz     :     0.096006
      dx2y2   :     0.097678
      dxy     :     0.065439
      f0      :     0.007849  f :     0.047292
      f+1     :     0.001935
      f-1     :     0.010285
      f+2     :     0.007163
      f-2     :     0.006888
      f+3     :     0.008791
      f-3     :     0.004382
 46 C s       :     2.779846  s :     2.779846
      pz      :     0.988409  p :     3.005548
      px      :     1.007101
      py      :     1.010039
      dz2     :     0.107877  d :     0.419049
      dxz     :     0.060982
      dyz     :     0.098327
      dx2y2   :     0.040582
      dxy     :     0.111281
      f0      :     0.005782  f :     0.048141
      f+1     :     0.006773
      f-1     :     0.010584
      f+2     :     0.008458
      f-2     :     0.007841
      f+3     :     0.002450
      f-3     :     0.006253
 47 C s       :     2.813605  s :     2.813605
      pz      :     0.994208  p :     2.997807
      px      :     1.019523
      py      :     0.984075
      dz2     :     0.070751  d :     0.374979
      dxz     :     0.074994
      dyz     :     0.089781
      dx2y2   :     0.080846
      dxy     :     0.058608
      f0      :     0.008078  f :     0.038270
      f+1     :     0.003130
      f-1     :     0.006759
      f+2     :     0.005165
      f-2     :     0.004687
      f+3     :     0.006349
      f-3     :     0.004103
 48 C s       :     2.764944  s :     2.764944
      pz      :     1.029371  p :     3.021556
      px      :     1.023311
      py      :     0.968874
      dz2     :     0.093717  d :     0.439141
      dxz     :     0.101570
      dyz     :     0.105991
      dx2y2   :     0.060633
      dxy     :     0.077230
      f0      :     0.010066  f :     0.048366
      f+1     :     0.006507
      f-1     :     0.010558
      f+2     :     0.005088
      f-2     :     0.006709
      f+3     :     0.004181
      f-3     :     0.005257
 49 C s       :     2.783033  s :     2.783033
      pz      :     1.017994  p :     2.995453
      px      :     1.008403
      py      :     0.969056
      dz2     :     0.101455  d :     0.422649
      dxz     :     0.081236
      dyz     :     0.103738
      dx2y2   :     0.044841
      dxy     :     0.091380
      f0      :     0.007557  f :     0.046452
      f+1     :     0.009563
      f-1     :     0.011429
      f+2     :     0.005584
      f-2     :     0.004216
      f+3     :     0.003506
      f-3     :     0.004596
 50 H s       :     0.806023  s :     0.806023
      pz      :     0.020109  p :     0.062969
      px      :     0.028201
      py      :     0.014659
 51 H s       :     0.816439  s :     0.816439
      pz      :     0.021325  p :     0.059736
      px      :     0.026919
      py      :     0.011491
 52 H s       :     0.809709  s :     0.809709
      pz      :     0.016283  p :     0.068469
      px      :     0.031330
      py      :     0.020857
 53 H s       :     0.811828  s :     0.811828
      pz      :     0.013082  p :     0.058855
      px      :     0.028744
      py      :     0.017028
 54 H s       :     0.815635  s :     0.815635
      pz      :     0.015196  p :     0.060398
      px      :     0.032746
      py      :     0.012456
 55 H s       :     0.814992  s :     0.814992
      pz      :     0.021571  p :     0.061940
      px      :     0.025432
      py      :     0.014937
 56 H s       :     0.811310  s :     0.811310
      pz      :     0.015613  p :     0.060292
      px      :     0.024272
      py      :     0.020407
 57 H s       :     0.814643  s :     0.814643
      pz      :     0.022224  p :     0.074135
      px      :     0.032975
      py      :     0.018937
 58 H s       :     0.811935  s :     0.811935
      pz      :     0.012572  p :     0.060704
      px      :     0.024464
      py      :     0.023668
 59 H s       :     0.815458  s :     0.815458
      pz      :     0.014035  p :     0.060075
      px      :     0.030089
      py      :     0.015951
 60 C s       :     2.773451  s :     2.773451
      pz      :     1.002347  p :     2.999155
      px      :     0.999909
      py      :     0.996899
      dz2     :     0.057133  d :     0.425909
      dxz     :     0.088625
      dyz     :     0.092589
      dx2y2   :     0.100258
      dxy     :     0.087304
      f0      :     0.003901  f :     0.047279
      f+1     :     0.005761
      f-1     :     0.008226
      f+2     :     0.007457
      f-2     :     0.004444
      f+3     :     0.009986
      f-3     :     0.007503
 61 C s       :     2.758584  s :     2.758584
      pz      :     1.009863  p :     3.010762
      px      :     0.997154
      py      :     1.003745
      dz2     :     0.055054  d :     0.421007
      dxz     :     0.081181
      dyz     :     0.104489
      dx2y2   :     0.084188
      dxy     :     0.096095
      f0      :     0.003710  f :     0.048007
      f+1     :     0.008875
      f-1     :     0.006568
      f+2     :     0.004184
      f-2     :     0.007256
      f+3     :     0.009490
      f-3     :     0.007924
 62 C s       :     2.768933  s :     2.768933
      pz      :     1.010923  p :     3.013179
      px      :     1.006203
      py      :     0.996053
      dz2     :     0.096392  d :     0.417121
      dxz     :     0.052719
      dyz     :     0.070670
      dx2y2   :     0.102658
      dxy     :     0.094683
      f0      :     0.006729  f :     0.046181
      f+1     :     0.002409
      f-1     :     0.004727
      f+2     :     0.007175
      f-2     :     0.008681
      f+3     :     0.007544
      f-3     :     0.008915
 63 C s       :     2.793328  s :     2.793328
      pz      :     1.010167  p :     2.999391
      px      :     0.982703
      py      :     1.006521
      dz2     :     0.045332  d :     0.389115
      dxz     :     0.082266
      dyz     :     0.095827
      dx2y2   :     0.086545
      dxy     :     0.079146
      f0      :     0.003503  f :     0.041612
      f+1     :     0.006753
      f-1     :     0.006472
      f+2     :     0.005127
      f-2     :     0.004665
      f+3     :     0.006522
      f-3     :     0.008571
 64 C s       :     2.792435  s :     2.792435
      pz      :     1.011659  p :     3.003121
      px      :     0.989448
      py      :     1.002014
      dz2     :     0.096741  d :     0.398001
      dxz     :     0.051119
      dyz     :     0.059346
      dx2y2   :     0.084712
      dxy     :     0.106083
      f0      :     0.006821  f :     0.042556
      f+1     :     0.003258
      f-1     :     0.003211
      f+2     :     0.007362
      f-2     :     0.006559
      f+3     :     0.007744
      f-3     :     0.007601
 65 H s       :     0.811626  s :     0.811626
      pz      :     0.023512  p :     0.062909
      px      :     0.025905
      py      :     0.013493
 66 H s       :     0.812784  s :     0.812784
      pz      :     0.031305  p :     0.066295
      px      :     0.015252
      py      :     0.019737
 67 H s       :     0.806449  s :     0.806449
      pz      :     0.028402  p :     0.070774
      px      :     0.020563
      py      :     0.021810
 68 H s       :     0.812765  s :     0.812765
      pz      :     0.034486  p :     0.075586
      px      :     0.017329
      py      :     0.023771
 69 H s       :     0.810275  s :     0.810275
      pz      :     0.019766  p :     0.070674
      px      :     0.033024
      py      :     0.017884
 70 H s       :     0.817426  s :     0.817426
      pz      :     0.036739  p :     0.066123
      px      :     0.015432
      py      :     0.013952
 71 H s       :     0.815359  s :     0.815359
      pz      :     0.022499  p :     0.054988
      px      :     0.019143
      py      :     0.013347
 72 H s       :     0.814767  s :     0.814767
      pz      :     0.029174  p :     0.074430
      px      :     0.018345
      py      :     0.026911
 73 H s       :     0.816960  s :     0.816960
      pz      :     0.036373  p :     0.062997
      px      :     0.013129
      py      :     0.013495
 74 H s       :     0.817726  s :     0.817726
      pz      :     0.016913  p :     0.064862
      px      :     0.023534
      py      :     0.024416
 75 C s       :     2.768684  s :     2.768684
      pz      :     1.010804  p :     3.005952
      px      :     0.999015
      py      :     0.996133
      dz2     :     0.061292  d :     0.426934
      dxz     :     0.072565
      dyz     :     0.100744
      dx2y2   :     0.091228
      dxy     :     0.101105
      f0      :     0.004841  f :     0.046129
      f+1     :     0.005186
      f-1     :     0.006160
      f+2     :     0.006049
      f-2     :     0.006761
      f+3     :     0.006957
      f-3     :     0.010174
 76 C s       :     2.772170  s :     2.772170
      pz      :     0.997513  p :     3.001659
      px      :     1.004921
      py      :     0.999225
      dz2     :     0.109151  d :     0.431045
      dxz     :     0.038082
      dyz     :     0.098079
      dx2y2   :     0.114567
      dxy     :     0.071165
      f0      :     0.005692  f :     0.046372
      f+1     :     0.005038
      f-1     :     0.006810
      f+2     :     0.007226
      f-2     :     0.006741
      f+3     :     0.008979
      f-3     :     0.005886
 77 C s       :     2.784393  s :     2.784393
      pz      :     1.006947  p :     2.999209
      px      :     0.997492
      py      :     0.994770
      dz2     :     0.066682  d :     0.407992
      dxz     :     0.102021
      dyz     :     0.072074
      dx2y2   :     0.085928
      dxy     :     0.081287
      f0      :     0.005626  f :     0.044451
      f+1     :     0.006979
      f-1     :     0.005163
      f+2     :     0.006267
      f-2     :     0.006068
      f+3     :     0.008436
      f-3     :     0.005914
 78 C s       :     2.777374  s :     2.777374
      pz      :     1.006040  p :     3.006279
      px      :     0.997178
      py      :     1.003061
      dz2     :     0.094539  d :     0.423961
      dxz     :     0.062212
      dyz     :     0.070098
      dx2y2   :     0.098338
      dxy     :     0.098775
      f0      :     0.005780  f :     0.046368
      f+1     :     0.002816
      f-1     :     0.004850
      f+2     :     0.009037
      f-2     :     0.008777
      f+3     :     0.007489
      f-3     :     0.007620
 79 C s       :     2.786340  s :     2.786340
      pz      :     1.001071  p :     2.994027
      px      :     0.990735
      py      :     1.002221
      dz2     :     0.049761  d :     0.422926
      dxz     :     0.093165
      dyz     :     0.101238
      dx2y2   :     0.104039
      dxy     :     0.074723
      f0      :     0.004031  f :     0.046185
      f+1     :     0.005552
      f-1     :     0.008404
      f+2     :     0.006838
      f-2     :     0.004406
      f+3     :     0.009273
      f-3     :     0.007682
 80 H s       :     0.811324  s :     0.811324
      pz      :     0.032759  p :     0.065044
      px      :     0.013803
      py      :     0.018483
 81 H s       :     0.811004  s :     0.811004
      pz      :     0.021549  p :     0.065697
      px      :     0.023236
      py      :     0.020912
 82 H s       :     0.814434  s :     0.814434
      pz      :     0.016328  p :     0.071814
      px      :     0.039776
      py      :     0.015710
 83 H s       :     0.814646  s :     0.814646
      pz      :     0.031406  p :     0.056747
      px      :     0.012736
      py      :     0.012606
 84 H s       :     0.812931  s :     0.812931
      pz      :     0.027488  p :     0.063639
      px      :     0.022421
      py      :     0.013730
 85 H s       :     0.811637  s :     0.811637
      pz      :     0.015440  p :     0.059794
      px      :     0.015766
      py      :     0.028588
 86 H s       :     0.818447  s :     0.818447
      pz      :     0.036235  p :     0.063535
      px      :     0.014255
      py      :     0.013045
 87 H s       :     0.809184  s :     0.809184
      pz      :     0.019137  p :     0.065914
      px      :     0.029175
      py      :     0.017602
 88 H s       :     0.814657  s :     0.814657
      pz      :     0.026782  p :     0.059838
      px      :     0.011726
      py      :     0.021330
 89 H s       :     0.814923  s :     0.814923
      pz      :     0.019259  p :     0.057431
      px      :     0.026241
      py      :     0.011931


                      *****************************
                      * 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      6.1849     6.0000    -0.1849     4.0360     3.7163     0.3198
  1 C      6.1376     6.0000    -0.1376     4.0155     3.7029     0.3125
  2 C      6.2101     6.0000    -0.2101     4.0002     3.6802     0.3200
  3 C      6.1655     6.0000    -0.1655     4.0039     3.6759     0.3280
  4 C      6.1474     6.0000    -0.1474     4.0038     3.6827     0.3211
  5 H      0.9168     1.0000     0.0832     0.9873     0.9344     0.0528
  6 H      0.9075     1.0000     0.0925     0.9837     0.9313     0.0524
  7 H      0.9226     1.0000     0.0774     0.9857     0.9314     0.0543
  8 H      0.9062     1.0000     0.0938     0.9859     0.9350     0.0509
  9 H      0.9240     1.0000     0.0760     0.9827     0.9296     0.0531
 10 H      0.9155     1.0000     0.0845     0.9857     0.9330     0.0527
 11 H      0.9238     1.0000     0.0762     0.9922     0.9383     0.0539
 12 H      0.9130     1.0000     0.0870     0.9862     0.9340     0.0522
 13 H      0.9126     1.0000     0.0874     0.9888     0.9391     0.0497
 14 H      0.9115     1.0000     0.0885     0.9853     0.9332     0.0521
 15 C      6.1478     6.0000    -0.1478     4.0002     3.6861     0.3141
 16 C      6.1497     6.0000    -0.1497     3.9874     3.6752     0.3122
 17 C      6.2144     6.0000    -0.2144     3.9861     3.6618     0.3243
 18 C      6.1543     6.0000    -0.1543     4.0083     3.6861     0.3222
 19 C      6.1794     6.0000    -0.1794     4.0297     3.7075     0.3221
 20 H      0.9146     1.0000     0.0854     0.9842     0.9314     0.0528
 21 H      0.9201     1.0000     0.0799     0.9906     0.9363     0.0543
 22 H      0.9051     1.0000     0.0949     0.9814     0.9309     0.0505
 23 H      0.9296     1.0000     0.0704     0.9827     0.9288     0.0540
 24 H      0.9275     1.0000     0.0725     0.9816     0.9268     0.0549
 25 H      0.9119     1.0000     0.0881     0.9836     0.9336     0.0499
 26 H      0.9117     1.0000     0.0883     0.9861     0.9350     0.0512
 27 H      0.9110     1.0000     0.0890     0.9848     0.9326     0.0521
 28 H      0.9201     1.0000     0.0799     0.9882     0.9358     0.0524
 29 H      0.9038     1.0000     0.0962     0.9856     0.9340     0.0516
 30 C      6.2516     6.0000    -0.2516     4.0354     3.7035     0.3318
 31 C      6.1155     6.0000    -0.1155     3.9917     3.6734     0.3183
 32 C      6.1894     6.0000    -0.1894     4.0280     3.7030     0.3251
 33 C      6.0764     6.0000    -0.0764     3.9822     3.6733     0.3089
 34 C      6.1372     6.0000    -0.1372     3.9658     3.6360     0.3298
 35 H      0.9186     1.0000     0.0814     0.9766     0.9191     0.0574
 36 H      0.8972     1.0000     0.1028     0.9846     0.9349     0.0497
 37 H      0.9099     1.0000     0.0901     0.9830     0.9329     0.0500
 38 H      0.9034     1.0000     0.0966     0.9866     0.9356     0.0510
 39 H      0.9242     1.0000     0.0758     0.9974     0.9461     0.0513
 40 H      0.9161     1.0000     0.0839     0.9765     0.9226     0.0539
 41 H      0.9676     1.0000     0.0324     1.0273     0.9727     0.0546
 42 H      0.9345     1.0000     0.0655     0.9895     0.9341     0.0554
 43 H      0.9056     1.0000     0.0944     0.9828     0.9281     0.0546
 44 H      0.9462     1.0000     0.0538     0.9988     0.9427     0.0560
 45 C      6.1576     6.0000    -0.1576     3.9678     3.6414     0.3264
 46 C      6.1581     6.0000    -0.1581     4.0115     3.6902     0.3213
 47 C      6.2173     6.0000    -0.2173     3.9986     3.6571     0.3415
 48 C      6.1913     6.0000    -0.1913     3.9417     3.6137     0.3281
 49 C      6.1829     6.0000    -0.1829     3.9857     3.6564     0.3293
 50 H      0.9202     1.0000     0.0798     0.9844     0.9298     0.0546
 51 H      0.9037     1.0000     0.0963     0.9814     0.9281     0.0533
 52 H      0.9131     1.0000     0.0869     0.9923     0.9420     0.0503
 53 H      0.9064     1.0000     0.0936     0.9813     0.9286     0.0527
 54 H      0.9012     1.0000     0.0988     0.9797     0.9252     0.0545
 55 H      0.8980     1.0000     0.1020     0.9856     0.9327     0.0529
 56 H      0.9198     1.0000     0.0802     0.9756     0.9198     0.0558
 57 H      0.9007     1.0000     0.0993     0.9841     0.9362     0.0479
 58 H      0.9198     1.0000     0.0802     0.9875     0.9316     0.0559
 59 H      0.9020     1.0000     0.0980     0.9816     0.9290     0.0525
 60 C      6.1546     6.0000    -0.1546     3.9998     3.6814     0.3184
 61 C      6.0651     6.0000    -0.0651     3.9367     3.6241     0.3125
 62 C      6.2034     6.0000    -0.2034     3.9977     3.6731     0.3245
 63 C      6.1462     6.0000    -0.1462     3.9986     3.6737     0.3249
 64 C      6.2033     6.0000    -0.2033     4.0162     3.6883     0.3280
 65 H      0.9183     1.0000     0.0817     0.9833     0.9304     0.0528
 66 H      0.9147     1.0000     0.0853     0.9900     0.9396     0.0504
 67 H      0.9283     1.0000     0.0717     0.9886     0.9378     0.0508
 68 H      1.0001     1.0000    -0.0001     1.0481     0.9927     0.0554
 69 H      0.9219     1.0000     0.0781     0.9945     0.9448     0.0497
 70 H      0.9133     1.0000     0.0867     0.9818     0.9302     0.0516
 71 H      0.9065     1.0000     0.0935     0.9821     0.9270     0.0551
 72 H      0.9154     1.0000     0.0846     0.9959     0.9468     0.0491
 73 H      0.9170     1.0000     0.0830     0.9868     0.9337     0.0531
 74 H      0.9085     1.0000     0.0915     0.9854     0.9336     0.0517
 75 C      6.1622     6.0000    -0.1622     3.9851     3.6647     0.3204
 76 C      6.1824     6.0000    -0.1824     4.0111     3.6860     0.3250
 77 C      6.1605     6.0000    -0.1605     4.0189     3.6965     0.3223
 78 C      6.1890     6.0000    -0.1890     3.9877     3.6627     0.3250
 79 C      6.1728     6.0000    -0.1728     3.9829     3.6558     0.3272
 80 H      0.9107     1.0000     0.0893     0.9885     0.9367     0.0517
 81 H      0.9266     1.0000     0.0734     0.9899     0.9354     0.0545
 82 H      0.9405     1.0000     0.0595     0.9825     0.9283     0.0541
 83 H      0.9056     1.0000     0.0944     0.9791     0.9248     0.0543
 84 H      0.9089     1.0000     0.0911     0.9852     0.9333     0.0519
 85 H      0.9047     1.0000     0.0953     0.9837     0.9311     0.0526
 86 H      0.9008     1.0000     0.0992     0.9813     0.9299     0.0513
 87 H      0.9175     1.0000     0.0825     0.9817     0.9293     0.0524
 88 H      0.9117     1.0000     0.0883     0.9853     0.9312     0.0541
 89 H      0.9047     1.0000     0.0953     0.9781     0.9244     0.0537

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9257 B(  0-C ,  4-C ) :   0.9225 B(  0-C ,  5-H ) :   0.9496 
B(  0-C ,  6-H ) :   0.9493 B(  1-C ,  2-C ) :   0.9121 B(  1-C ,  7-H ) :   0.9489 
B(  1-C ,  8-H ) :   0.9543 B(  2-C ,  3-C ) :   0.9163 B(  2-C ,  9-H ) :   0.9493 
B(  2-C , 10-H ) :   0.9453 B(  3-C ,  4-C ) :   0.8941 B(  3-C , 11-H ) :   0.9520 
B(  3-C , 12-H ) :   0.9483 B(  4-C , 13-H ) :   0.9604 B(  4-C , 14-H ) :   0.9450 
B( 15-C , 16-C ) :   0.9210 B( 15-C , 19-C ) :   0.9089 B( 15-C , 20-H ) :   0.9497 
B( 15-C , 21-H ) :   0.9465 B( 16-C , 17-C ) :   0.8909 B( 16-C , 22-H ) :   0.9495 
B( 16-C , 23-H ) :   0.9572 B( 17-C , 18-C ) :   0.9001 B( 17-C , 24-H ) :   0.9508 
B( 17-C , 25-H ) :   0.9592 B( 18-C , 19-C ) :   0.9223 B( 18-C , 26-H ) :   0.9508 
B( 18-C , 27-H ) :   0.9512 B( 19-C , 28-H ) :   0.9491 B( 19-C , 29-H ) :   0.9438 
B( 30-C , 31-C ) :   0.9225 B( 30-C , 34-C ) :   0.8831 B( 30-C , 35-H ) :   0.9544 
B( 30-C , 36-H ) :   0.9465 B( 31-C , 32-C ) :   0.9021 B( 31-C , 37-H ) :   0.9479 
B( 31-C , 38-H ) :   0.9554 B( 32-C , 33-C ) :   0.9073 B( 32-C , 39-H ) :   0.9516 
B( 32-C , 40-H ) :   0.9552 B( 33-C , 34-C ) :   0.9039 B( 33-C , 41-H ) :   0.9554 
B( 33-C , 42-H ) :   0.9596 B( 34-C , 43-H ) :   0.9371 B( 34-C , 44-H ) :   0.9607 
B( 45-C , 46-C ) :   0.9067 B( 45-C , 49-C ) :   0.8996 B( 45-C , 50-H ) :   0.9561 
B( 45-C , 51-H ) :   0.9418 B( 46-C , 47-C ) :   0.9109 B( 46-C , 52-H ) :   0.9506 
B( 46-C , 53-H ) :   0.9503 B( 47-C , 48-C ) :   0.8863 B( 47-C , 54-H ) :   0.9441 
B( 47-C , 55-H ) :   0.9453 B( 48-C , 49-C ) :   0.8811 B( 48-C , 56-H ) :   0.9566 
B( 48-C , 57-H ) :   0.9556 B( 49-C , 58-H ) :   0.9516 B( 49-C , 59-H ) :   0.9545 
B( 60-C , 61-C ) :   0.8974 B( 60-C , 64-C ) :   0.9048 B( 60-C , 65-H ) :   0.9502 
B( 60-C , 66-H ) :   0.9558 B( 61-C , 62-C ) :   0.8874 B( 61-C , 67-H ) :   0.9574 
B( 61-C , 68-H ) :   0.9525 B( 62-C , 63-C ) :   0.8979 B( 62-C , 69-H ) :   0.9581 
B( 62-C , 70-H ) :   0.9510 B( 63-C , 64-C ) :   0.9098 B( 63-C , 71-H ) :   0.9396 
B( 63-C , 72-H ) :   0.9592 B( 64-C , 73-H ) :   0.9507 B( 64-C , 74-H ) :   0.9508 
B( 75-C , 76-C ) :   0.9044 B( 75-C , 79-C ) :   0.9026 B( 75-C , 80-H ) :   0.9506 
B( 75-C , 81-H ) :   0.9485 B( 76-C , 77-C ) :   0.9224 B( 76-C , 82-H ) :   0.9518 
B( 76-C , 83-H ) :   0.9415 B( 77-C , 78-C ) :   0.9128 B( 77-C , 84-H ) :   0.9439 
B( 77-C , 85-H ) :   0.9458 B( 78-C , 79-C ) :   0.8914 B( 78-C , 86-H ) :   0.9458 
B( 78-C , 87-H ) :   0.9580 B( 79-C , 88-H ) :   0.9512 B( 79-C , 89-H ) :   0.9493 



                *******************************************
                * 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 :   -0.231222
   1 C :   -0.183351
   2 C :   -0.262500
   3 C :   -0.226360
   4 C :   -0.191729
   5 H :    0.107648
   6 H :    0.114532
   7 H :    0.101440
   8 H :    0.115614
   9 H :    0.104133
  10 H :    0.110578
  11 H :    0.105883
  12 H :    0.115571
  13 H :    0.110274
  14 H :    0.109671
  15 C :   -0.197842
  16 C :   -0.204366
  17 C :   -0.261197
  18 C :   -0.205702
  19 C :   -0.230413
  20 H :    0.109765
  21 H :    0.105380
  22 H :    0.119625
  23 H :    0.098447
  24 H :    0.100492
  25 H :    0.115985
  26 H :    0.113108
  27 H :    0.112606
  28 H :    0.104464
  29 H :    0.118477
  30 C :   -0.282510
  31 C :   -0.178119
  32 C :   -0.247462
  33 C :   -0.144272
  34 C :   -0.185065
  35 H :    0.106783
  36 H :    0.124498
  37 H :    0.111150
  38 H :    0.123188
  39 H :    0.102878
  40 H :    0.111298
  41 H :    0.073918
  42 H :    0.093478
  43 H :    0.113514
  44 H :    0.084624
  45 C :   -0.209946
  46 C :   -0.208960
  47 C :   -0.254272
  48 C :   -0.257744
  49 C :   -0.219101
  50 H :    0.105832
  51 H :    0.118065
  52 H :    0.112243
  53 H :    0.114697
  54 H :    0.122375
  55 H :    0.121675
  56 H :    0.111815
  57 H :    0.126788
  58 H :    0.107177
  59 H :    0.116965
  60 C :   -0.203788
  61 C :   -0.141529
  62 C :   -0.255133
  63 C :   -0.194698
  64 C :   -0.250390
  65 H :    0.106566
  66 H :    0.111037
  67 H :    0.099466
  68 H :    0.042524
  69 H :    0.111025
  70 H :    0.112334
  71 H :    0.115182
  72 H :    0.109614
  73 H :    0.108372
  74 H :    0.116220
  75 C :   -0.208201
  76 C :   -0.230697
  77 C :   -0.205832
  78 C :   -0.235502
  79 C :   -0.216980
  80 H :    0.113782
  81 H :    0.096201
  82 H :    0.082405
  83 H :    0.117145
  84 H :    0.113847
  85 H :    0.116871
  86 H :    0.121857
  87 H :    0.106582
  88 H :    0.112253
  89 H :    0.114950
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.268810
   1 C :   -0.276243
   2 C :   -0.301338
   3 C :   -0.269302
   4 C :   -0.244172
   5 H :    0.136229
   6 H :    0.137064
   7 H :    0.143969
   8 H :    0.135202
   9 H :    0.134670
  10 H :    0.140195
  11 H :    0.136160
  12 H :    0.134715
  13 H :    0.124554
  14 H :    0.131826
  15 C :   -0.278892
  16 C :   -0.289201
  17 C :   -0.270666
  18 C :   -0.240170
  19 C :   -0.250775
  20 H :    0.143510
  21 H :    0.146104
  22 H :    0.132571
  23 H :    0.142231
  24 H :    0.129899
  25 H :    0.117068
  26 H :    0.126210
  27 H :    0.129275
  28 H :    0.130630
  29 H :    0.133556
  30 C :   -0.261922
  31 C :   -0.266300
  32 C :   -0.273728
  33 C :   -0.292856
  34 C :   -0.267105
  35 H :    0.142879
  36 H :    0.122054
  37 H :    0.132004
  38 H :    0.134191
  39 H :    0.138274
  40 H :    0.137407
  41 H :    0.134270
  42 H :    0.147246
  43 H :    0.140490
  44 H :    0.141715
  45 C :   -0.275143
  46 C :   -0.271961
  47 C :   -0.244003
  48 C :   -0.294731
  49 C :   -0.268004
  50 H :    0.141636
  51 H :    0.134026
  52 H :    0.130798
  53 H :    0.139568
  54 H :    0.134117
  55 H :    0.132950
  56 H :    0.139221
  57 H :    0.119443
  58 H :    0.137137
  59 H :    0.134769
  60 C :   -0.264908
  61 C :   -0.257174
  62 C :   -0.264665
  63 C :   -0.242647
  64 C :   -0.255458
  65 H :    0.136295
  66 H :    0.130352
  67 H :    0.131996
  68 H :    0.119606
  69 H :    0.128074
  70 H :    0.126063
  71 H :    0.141671
  72 H :    0.119036
  73 H :    0.130316
  74 H :    0.127357
  75 C :   -0.267315
  76 C :   -0.271271
  77 C :   -0.255670
  78 C :   -0.273832
  79 C :   -0.269590
  80 H :    0.133702
  81 H :    0.132422
  82 H :    0.122226
  83 H :    0.139867
  84 H :    0.133065
  85 H :    0.139087
  86 H :    0.127743
  87 H :    0.134628
  88 H :    0.136284
  89 H :    0.138223

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775629  s :     2.775629
      pz      :     1.009452  p :     3.022796
      px      :     0.999666
      py      :     1.013678
      dz2     :     0.089897  d :     0.422645
      dxz     :     0.102842
      dyz     :     0.069963
      dx2y2   :     0.079517
      dxy     :     0.080426
      f0      :     0.008428  f :     0.047739
      f+1     :     0.008348
      f-1     :     0.005200
      f+2     :     0.005887
      f-2     :     0.008351
      f+3     :     0.005397
      f-3     :     0.006127
  1 C s       :     2.765212  s :     2.765212
      pz      :     0.999410  p :     3.014537
      px      :     1.007666
      py      :     1.007461
      dz2     :     0.075859  d :     0.445570
      dxz     :     0.098260
      dyz     :     0.098002
      dx2y2   :     0.097433
      dxy     :     0.076016
      f0      :     0.005076  f :     0.050924
      f+1     :     0.011402
      f-1     :     0.004978
      f+2     :     0.007891
      f-2     :     0.007672
      f+3     :     0.005857
      f-3     :     0.008049
  2 C s       :     2.761559  s :     2.761559
      pz      :     1.017631  p :     3.028840
      px      :     0.999974
      py      :     1.011234
      dz2     :     0.081377  d :     0.458627
      dxz     :     0.112631
      dyz     :     0.091041
      dx2y2   :     0.061757
      dxy     :     0.111821
      f0      :     0.009265  f :     0.052312
      f+1     :     0.007938
      f-1     :     0.004799
      f+2     :     0.008977
      f-2     :     0.008068
      f+3     :     0.007163
      f-3     :     0.006103
  3 C s       :     2.779016  s :     2.779016
      pz      :     1.015260  p :     3.016246
      px      :     0.990897
      py      :     1.010089
      dz2     :     0.086012  d :     0.426361
      dxz     :     0.102243
      dyz     :     0.054823
      dx2y2   :     0.112136
      dxy     :     0.071146
      f0      :     0.005180  f :     0.047678
      f+1     :     0.008122
      f-1     :     0.005934
      f+2     :     0.007647
      f-2     :     0.006458
      f+3     :     0.006447
      f-3     :     0.007890
  4 C s       :     2.785838  s :     2.785838
      pz      :     1.003955  p :     3.023715
      px      :     1.002085
      py      :     1.017675
      dz2     :     0.090075  d :     0.390544
      dxz     :     0.066355
      dyz     :     0.085690
      dx2y2   :     0.063351
      dxy     :     0.085072
      f0      :     0.006679  f :     0.044075
      f+1     :     0.006592
      f-1     :     0.006597
      f+2     :     0.007390
      f-2     :     0.004265
      f+3     :     0.008285
      f-3     :     0.004269
  5 H s       :     0.800643  s :     0.800643
      pz      :     0.015257  p :     0.063128
      px      :     0.015418
      py      :     0.032452
  6 H s       :     0.799877  s :     0.799877
      pz      :     0.017345  p :     0.063058
      px      :     0.027191
      py      :     0.018522
  7 H s       :     0.796175  s :     0.796175
      pz      :     0.025540  p :     0.059856
      px      :     0.012957
      py      :     0.021358
  8 H s       :     0.800232  s :     0.800232
      pz      :     0.017116  p :     0.064565
      px      :     0.014642
      py      :     0.032807
  9 H s       :     0.800621  s :     0.800621
      pz      :     0.020132  p :     0.064710
      px      :     0.023012
      py      :     0.021566
 10 H s       :     0.797342  s :     0.797342
      pz      :     0.016904  p :     0.062463
      px      :     0.019237
      py      :     0.026322
 11 H s       :     0.802457  s :     0.802457
      pz      :     0.014860  p :     0.061383
      px      :     0.013145
      py      :     0.033378
 12 H s       :     0.799672  s :     0.799672
      pz      :     0.030541  p :     0.065613
      px      :     0.021123
      py      :     0.013949
 13 H s       :     0.801245  s :     0.801245
      pz      :     0.016084  p :     0.074200
      px      :     0.023845
      py      :     0.034271
 14 H s       :     0.805136  s :     0.805136
      pz      :     0.028686  p :     0.063038
      px      :     0.014080
      py      :     0.020272
 15 C s       :     2.767828  s :     2.767828
      pz      :     1.015755  p :     3.019294
      px      :     0.990100
      py      :     1.013439
      dz2     :     0.093571  d :     0.440952
      dxz     :     0.095659
      dyz     :     0.075441
      dx2y2   :     0.070314
      dxy     :     0.105968
      f0      :     0.007531  f :     0.050819
      f+1     :     0.008304
      f-1     :     0.006803
      f+2     :     0.008954
      f-2     :     0.006137
      f+3     :     0.008041
      f-3     :     0.005048
 16 C s       :     2.758164  s :     2.758164
      pz      :     1.011659  p :     3.021531
      px      :     0.999082
      py      :     1.010790
      dz2     :     0.100785  d :     0.456741
      dxz     :     0.121749
      dyz     :     0.073540
      dx2y2   :     0.103139
      dxy     :     0.057527
      f0      :     0.010650  f :     0.052765
      f+1     :     0.009037
      f-1     :     0.005416
      f+2     :     0.007442
      f-2     :     0.008612
      f+3     :     0.004794
      f-3     :     0.006815
 17 C s       :     2.770681  s :     2.770681
      pz      :     0.983971  p :     3.031696
      px      :     0.996502
      py      :     1.051223
      dz2     :     0.084990  d :     0.422542
      dxz     :     0.095080
      dyz     :     0.090663
      dx2y2   :     0.077565
      dxy     :     0.074244
      f0      :     0.005269  f :     0.045747
      f+1     :     0.010425
      f-1     :     0.004580
      f+2     :     0.006107
      f-2     :     0.007778
      f+3     :     0.005390
      f-3     :     0.006198
 18 C s       :     2.793705  s :     2.793705
      pz      :     0.995090  p :     3.023903
      px      :     0.998335
      py      :     1.030477
      dz2     :     0.077946  d :     0.381621
      dxz     :     0.093262
      dyz     :     0.074858
      dx2y2   :     0.040299
      dxy     :     0.095255
      f0      :     0.007582  f :     0.040941
      f+1     :     0.007195
      f-1     :     0.003723
      f+2     :     0.007321
      f-2     :     0.005815
      f+3     :     0.005365
      f-3     :     0.003941
 19 C s       :     2.789237  s :     2.789237
      pz      :     1.000624  p :     3.028230
      px      :     1.002736
      py      :     1.024870
      dz2     :     0.085606  d :     0.389734
      dxz     :     0.099408
      dyz     :     0.044510
      dx2y2   :     0.095682
      dxy     :     0.064527
      f0      :     0.005838  f :     0.043574
      f+1     :     0.006801
      f-1     :     0.006098
      f+2     :     0.005478
      f-2     :     0.006477
      f+3     :     0.004644
      f-3     :     0.008237
 20 H s       :     0.793537  s :     0.793537
      pz      :     0.025526  p :     0.062954
      px      :     0.015460
      py      :     0.021968
 21 H s       :     0.792732  s :     0.792732
      pz      :     0.013976  p :     0.061164
      px      :     0.020941
      py      :     0.026247
 22 H s       :     0.800853  s :     0.800853
      pz      :     0.022357  p :     0.066576
      px      :     0.028129
      py      :     0.016090
 23 H s       :     0.793143  s :     0.793143
      pz      :     0.014954  p :     0.064625
      px      :     0.015648
      py      :     0.034023
 24 H s       :     0.805045  s :     0.805045
      pz      :     0.030213  p :     0.065057
      px      :     0.013806
      py      :     0.021038
 25 H s       :     0.805672  s :     0.805672
      pz      :     0.023239  p :     0.077259
      px      :     0.018313
      py      :     0.035707
 26 H s       :     0.804812  s :     0.804812
      pz      :     0.022380  p :     0.068978
      px      :     0.020950
      py      :     0.025647
 27 H s       :     0.805597  s :     0.805597
      pz      :     0.014898  p :     0.065128
      px      :     0.023869
      py      :     0.026361
 28 H s       :     0.804000  s :     0.804000
      pz      :     0.014187  p :     0.065370
      px      :     0.014159
      py      :     0.037024
 29 H s       :     0.803323  s :     0.803323
      pz      :     0.029243  p :     0.063121
      px      :     0.017567
      py      :     0.016311
 30 C s       :     2.787948  s :     2.787948
      pz      :     1.006925  p :     3.020526
      px      :     0.996177
      py      :     1.017424
      dz2     :     0.096914  d :     0.407778
      dxz     :     0.080747
      dyz     :     0.032675
      dx2y2   :     0.112424
      dxy     :     0.085018
      f0      :     0.004402  f :     0.045670
      f+1     :     0.006018
      f-1     :     0.005011
      f+2     :     0.005729
      f-2     :     0.008853
      f+3     :     0.007624
      f-3     :     0.008032
 31 C s       :     2.768542  s :     2.768542
      pz      :     1.011848  p :     3.027557
      px      :     1.005352
      py      :     1.010357
      dz2     :     0.061703  d :     0.421886
      dxz     :     0.100555
      dyz     :     0.082872
      dx2y2   :     0.075742
      dxy     :     0.101014
      f0      :     0.004881  f :     0.048315
      f+1     :     0.007015
      f-1     :     0.007440
      f+2     :     0.004951
      f-2     :     0.007644
      f+3     :     0.008988
      f-3     :     0.007396
 32 C s       :     2.762400  s :     2.762400
      pz      :     1.009832  p :     3.014972
      px      :     1.008093
      py      :     0.997048
      dz2     :     0.061190  d :     0.445558
      dxz     :     0.114982
      dyz     :     0.071566
      dx2y2   :     0.105672
      dxy     :     0.092149
      f0      :     0.004853  f :     0.050798
      f+1     :     0.008420
      f-1     :     0.005437
      f+2     :     0.009008
      f-2     :     0.005009
      f+3     :     0.007110
      f-3     :     0.010960
 33 C s       :     2.747852  s :     2.747852
      pz      :     1.017707  p :     3.030219
      px      :     1.006734
      py      :     1.005778
      dz2     :     0.109988  d :     0.460158
      dxz     :     0.091844
      dyz     :     0.054953
      dx2y2   :     0.091672
      dxy     :     0.111699
      f0      :     0.006114  f :     0.054627
      f+1     :     0.007105
      f-1     :     0.006431
      f+2     :     0.011009
      f-2     :     0.007418
      f+3     :     0.008835
      f-3     :     0.007716
 34 C s       :     2.785289  s :     2.785289
      pz      :     1.006458  p :     3.006354
      px      :     0.994409
      py      :     1.005487
      dz2     :     0.078181  d :     0.426540
      dxz     :     0.094476
      dyz     :     0.093197
      dx2y2   :     0.061307
      dxy     :     0.099379
      f0      :     0.006524  f :     0.048922
      f+1     :     0.006658
      f-1     :     0.007674
      f+2     :     0.007706
      f-2     :     0.006959
      f+3     :     0.006295
      f-3     :     0.007105
 35 H s       :     0.799539  s :     0.799539
      pz      :     0.031014  p :     0.057583
      px      :     0.013684
      py      :     0.012885
 36 H s       :     0.808238  s :     0.808238
      pz      :     0.016204  p :     0.069708
      px      :     0.015031
      py      :     0.038473
 37 H s       :     0.799290  s :     0.799290
      pz      :     0.021372  p :     0.068706
      px      :     0.021483
      py      :     0.025851
 38 H s       :     0.801168  s :     0.801168
      pz      :     0.028469  p :     0.064641
      px      :     0.020225
      py      :     0.015947
 39 H s       :     0.797331  s :     0.797331
      pz      :     0.027665  p :     0.064395
      px      :     0.022050
      py      :     0.014680
 40 H s       :     0.800037  s :     0.800037
      pz      :     0.019458  p :     0.062557
      px      :     0.013840
      py      :     0.029259
 41 H s       :     0.791730  s :     0.791730
      pz      :     0.038350  p :     0.074000
      px      :     0.016922
      py      :     0.018727
 42 H s       :     0.791213  s :     0.791213
      pz      :     0.015264  p :     0.061541
      px      :     0.017723
      py      :     0.028554
 43 H s       :     0.802313  s :     0.802313
      pz      :     0.016103  p :     0.057197
      px      :     0.021427
      py      :     0.019667
 44 H s       :     0.794469  s :     0.794469
      pz      :     0.026810  p :     0.063816
      px      :     0.016337
      py      :     0.020669
 45 C s       :     2.788295  s :     2.788295
      pz      :     1.006345  p :     3.017057
      px      :     1.023588
      py      :     0.987124
      dz2     :     0.069554  d :     0.422850
      dxz     :     0.099627
      dyz     :     0.093843
      dx2y2   :     0.092817
      dxy     :     0.067009
      f0      :     0.007742  f :     0.046940
      f+1     :     0.001905
      f-1     :     0.010342
      f+2     :     0.006833
      f-2     :     0.007009
      f+3     :     0.008721
      f-3     :     0.004388
 46 C s       :     2.785748  s :     2.785748
      pz      :     0.991989  p :     3.030197
      px      :     1.021128
      py      :     1.017080
      dz2     :     0.105135  d :     0.408139
      dxz     :     0.062123
      dyz     :     0.094939
      dx2y2   :     0.038462
      dxy     :     0.107478
      f0      :     0.005813  f :     0.047878
      f+1     :     0.006672
      f-1     :     0.010594
      f+2     :     0.008427
      f-2     :     0.007899
      f+3     :     0.002528
      f-3     :     0.005945
 47 C s       :     2.820912  s :     2.820912
      pz      :     1.000882  p :     3.020112
      px      :     1.033394
      py      :     0.985836
      dz2     :     0.069617  d :     0.364977
      dxz     :     0.072121
      dyz     :     0.088271
      dx2y2   :     0.076013
      dxy     :     0.058955
      f0      :     0.008076  f :     0.038002
      f+1     :     0.003167
      f-1     :     0.006674
      f+2     :     0.005079
      f-2     :     0.004649
      f+3     :     0.006326
      f-3     :     0.004032
 48 C s       :     2.770999  s :     2.770999
      pz      :     1.033683  p :     3.046791
      px      :     1.038386
      py      :     0.974722
      dz2     :     0.090573  d :     0.428908
      dxz     :     0.100238
      dyz     :     0.105523
      dx2y2   :     0.057636
      dxy     :     0.074939
      f0      :     0.009916  f :     0.048033
      f+1     :     0.006654
      f-1     :     0.010560
      f+2     :     0.005054
      f-2     :     0.006550
      f+3     :     0.004173
      f-3     :     0.005126
 49 C s       :     2.789495  s :     2.789495
      pz      :     1.020114  p :     3.019800
      px      :     1.023967
      py      :     0.975718
      dz2     :     0.097857  d :     0.412518
      dxz     :     0.081724
      dyz     :     0.102778
      dx2y2   :     0.042865
      dxy     :     0.087294
      f0      :     0.007424  f :     0.046191
      f+1     :     0.009606
      f-1     :     0.011531
      f+2     :     0.005527
      f-2     :     0.004163
      f+3     :     0.003458
      f-3     :     0.004481
 50 H s       :     0.794054  s :     0.794054
      pz      :     0.020738  p :     0.064310
      px      :     0.028327
      py      :     0.015245
 51 H s       :     0.805108  s :     0.805108
      pz      :     0.021673  p :     0.060866
      px      :     0.027114
      py      :     0.012080
 52 H s       :     0.799529  s :     0.799529
      pz      :     0.016903  p :     0.069673
      px      :     0.031314
      py      :     0.021456
 53 H s       :     0.800491  s :     0.800491
      pz      :     0.013642  p :     0.059940
      px      :     0.028738
      py      :     0.017560
 54 H s       :     0.804478  s :     0.804478
      pz      :     0.015761  p :     0.061405
      px      :     0.032628
      py      :     0.013016
 55 H s       :     0.804098  s :     0.804098
      pz      :     0.022034  p :     0.062952
      px      :     0.025497
      py      :     0.015421
 56 H s       :     0.799056  s :     0.799056
      pz      :     0.016273  p :     0.061723
      px      :     0.024671
      py      :     0.020780
 57 H s       :     0.804956  s :     0.804956
      pz      :     0.022810  p :     0.075600
      px      :     0.033242
      py      :     0.019548
 58 H s       :     0.800855  s :     0.800855
      pz      :     0.013244  p :     0.062008
      px      :     0.024833
      py      :     0.023931
 59 H s       :     0.803994  s :     0.803994
      pz      :     0.014627  p :     0.061237
      px      :     0.030203
      py      :     0.016406
 60 C s       :     2.779122  s :     2.779122
      pz      :     1.013807  p :     3.023026
      px      :     1.008635
      py      :     1.000585
      dz2     :     0.055450  d :     0.415765
      dxz     :     0.084541
      dyz     :     0.090850
      dx2y2   :     0.097881
      dxy     :     0.087043
      f0      :     0.003887  f :     0.046995
      f+1     :     0.005743
      f-1     :     0.008040
      f+2     :     0.007329
      f-2     :     0.004431
      f+3     :     0.010097
      f-3     :     0.007469
 61 C s       :     2.764660  s :     2.764660
      pz      :     1.019763  p :     3.033378
      px      :     1.001865
      py      :     1.011751
      dz2     :     0.053778  d :     0.411402
      dxz     :     0.079135
      dyz     :     0.100360
      dx2y2   :     0.084920
      dxy     :     0.093209
      f0      :     0.003713  f :     0.047733
      f+1     :     0.008848
      f-1     :     0.006386
      f+2     :     0.004162
      f-2     :     0.007130
      f+3     :     0.009566
      f-3     :     0.007929
 62 C s       :     2.774987  s :     2.774987
      pz      :     1.023751  p :     3.036582
      px      :     1.013975
      py      :     0.998856
      dz2     :     0.091864  d :     0.407188
      dxz     :     0.050996
      dyz     :     0.070423
      dx2y2   :     0.101282
      dxy     :     0.092622
      f0      :     0.006435  f :     0.045908
      f+1     :     0.002406
      f-1     :     0.004797
      f+2     :     0.007077
      f-2     :     0.008712
      f+3     :     0.007502
      f-3     :     0.008978
 63 C s       :     2.799469  s :     2.799469
      pz      :     1.020571  p :     3.023085
      px      :     0.989807
      py      :     1.012707
      dz2     :     0.045597  d :     0.378742
      dxz     :     0.078034
      dyz     :     0.091885
      dx2y2   :     0.084914
      dxy     :     0.078312
      f0      :     0.003491  f :     0.041351
      f+1     :     0.006738
      f-1     :     0.006394
      f+2     :     0.005000
      f-2     :     0.004594
      f+3     :     0.006519
      f-3     :     0.008615
 64 C s       :     2.798471  s :     2.798471
      pz      :     1.025226  p :     3.026977
      px      :     0.995900
      py      :     1.005851
      dz2     :     0.091882  d :     0.387703
      dxz     :     0.049725
      dyz     :     0.059396
      dx2y2   :     0.082611
      dxy     :     0.104088
      f0      :     0.006554  f :     0.042308
      f+1     :     0.003317
      f-1     :     0.003218
      f+2     :     0.007437
      f-2     :     0.006458
      f+3     :     0.007726
      f-3     :     0.007597
 65 H s       :     0.799527  s :     0.799527
      pz      :     0.023788  p :     0.064177
      px      :     0.026301
      py      :     0.014088
 66 H s       :     0.802077  s :     0.802077
      pz      :     0.031364  p :     0.067571
      px      :     0.015957
      py      :     0.020250
 67 H s       :     0.795751  s :     0.795751
      pz      :     0.028653  p :     0.072253
      px      :     0.021102
      py      :     0.022497
 68 H s       :     0.803400  s :     0.803400
      pz      :     0.034494  p :     0.076994
      px      :     0.018080
      py      :     0.024420
 69 H s       :     0.799846  s :     0.799846
      pz      :     0.020308  p :     0.072080
      px      :     0.033266
      py      :     0.018506
 70 H s       :     0.806475  s :     0.806475
      pz      :     0.036808  p :     0.067462
      px      :     0.016044
      py      :     0.014610
 71 H s       :     0.802334  s :     0.802334
      pz      :     0.022620  p :     0.055995
      px      :     0.019508
      py      :     0.013867
 72 H s       :     0.805371  s :     0.805371
      pz      :     0.029354  p :     0.075593
      px      :     0.018915
      py      :     0.027323
 73 H s       :     0.805506  s :     0.805506
      pz      :     0.036349  p :     0.064178
      px      :     0.013768
      py      :     0.014062
 74 H s       :     0.806654  s :     0.806654
      pz      :     0.017425  p :     0.065989
      px      :     0.023861
      py      :     0.024703
 75 C s       :     2.774783  s :     2.774783
      pz      :     1.022765  p :     3.029856
      px      :     1.005871
      py      :     1.001220
      dz2     :     0.059298  d :     0.416836
      dxz     :     0.070018
      dyz     :     0.098171
      dx2y2   :     0.088641
      dxy     :     0.100708
      f0      :     0.004775  f :     0.045840
      f+1     :     0.005269
      f-1     :     0.005978
      f+2     :     0.005979
      f-2     :     0.006682
      f+3     :     0.006913
      f-3     :     0.010244
 76 C s       :     2.778325  s :     2.778325
      pz      :     1.009307  p :     3.025334
      px      :     1.013896
      py      :     1.002131
      dz2     :     0.105600  d :     0.421513
      dxz     :     0.037254
      dyz     :     0.096476
      dx2y2   :     0.110535
      dxy     :     0.071647
      f0      :     0.005637  f :     0.046099
      f+1     :     0.004981
      f-1     :     0.006710
      f+2     :     0.007226
      f-2     :     0.006769
      f+3     :     0.008846
      f-3     :     0.005930
 77 C s       :     2.790485  s :     2.790485
      pz      :     1.015720  p :     3.023381
      px      :     1.003884
      py      :     1.003778
      dz2     :     0.066549  d :     0.397591
      dxz     :     0.097706
      dyz     :     0.069498
      dx2y2   :     0.084947
      dxy     :     0.078890
      f0      :     0.005591  f :     0.044212
      f+1     :     0.006889
      f-1     :     0.005207
      f+2     :     0.006225
      f-2     :     0.005967
      f+3     :     0.008426
      f-3     :     0.005906
 78 C s       :     2.783349  s :     2.783349
      pz      :     1.018278  p :     3.030406
      px      :     1.005592
      py      :     1.006536
      dz2     :     0.090434  d :     0.414003
      dxz     :     0.060537
      dyz     :     0.069589
      dx2y2   :     0.096448
      dxy     :     0.096995
      f0      :     0.005496  f :     0.046075
      f+1     :     0.002808
      f-1     :     0.004968
      f+2     :     0.008993
      f-2     :     0.008743
      f+3     :     0.007618
      f-3     :     0.007449
 79 C s       :     2.792430  s :     2.792430
      pz      :     1.012302  p :     3.018426
      px      :     0.997143
      py      :     1.008981
      dz2     :     0.050196  d :     0.412804
      dxz     :     0.089315
      dyz     :     0.097073
      dx2y2   :     0.100360
      dxy     :     0.075860
      f0      :     0.004002  f :     0.045930
      f+1     :     0.005587
      f-1     :     0.008329
      f+2     :     0.006561
      f-2     :     0.004448
      f+3     :     0.009286
      f-3     :     0.007717
 80 H s       :     0.799856  s :     0.799856
      pz      :     0.032845  p :     0.066441
      px      :     0.014521
      py      :     0.019076
 81 H s       :     0.800646  s :     0.800646
      pz      :     0.021997  p :     0.066933
      px      :     0.023643
      py      :     0.021293
 82 H s       :     0.804543  s :     0.804543
      pz      :     0.017094  p :     0.073231
      px      :     0.039663
      py      :     0.016474
 83 H s       :     0.802195  s :     0.802195
      pz      :     0.031490  p :     0.057938
      px      :     0.013266
      py      :     0.013182
 84 H s       :     0.802185  s :     0.802185
      pz      :     0.027640  p :     0.064750
      px      :     0.022748
      py      :     0.014362
 85 H s       :     0.800006  s :     0.800006
      pz      :     0.015893  p :     0.060906
      px      :     0.016188
      py      :     0.028825
 86 H s       :     0.807490  s :     0.807490
      pz      :     0.036215  p :     0.064767
      px      :     0.014844
      py      :     0.013707
 87 H s       :     0.798131  s :     0.798131
      pz      :     0.019604  p :     0.067241
      px      :     0.029426
      py      :     0.018211
 88 H s       :     0.802746  s :     0.802746
      pz      :     0.026832  p :     0.060970
      px      :     0.012344
      py      :     0.021795
 89 H s       :     0.803287  s :     0.803287
      pz      :     0.019625  p :     0.058490
      px      :     0.026338
      py      :     0.012527


                      *****************************
                      * 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      6.2312     6.0000    -0.2312     4.0304     3.7150     0.3154
  1 C      6.1834     6.0000    -0.1834     4.0043     3.6961     0.3082
  2 C      6.2625     6.0000    -0.2625     3.9954     3.6801     0.3153
  3 C      6.2264     6.0000    -0.2264     3.9927     3.6689     0.3237
  4 C      6.1917     6.0000    -0.1917     3.9812     3.6639     0.3173
  5 H      0.8924     1.0000     0.1076     0.9780     0.9262     0.0518
  6 H      0.8855     1.0000     0.1145     0.9753     0.9239     0.0514
  7 H      0.8986     1.0000     0.1014     0.9773     0.9240     0.0533
  8 H      0.8844     1.0000     0.1156     0.9786     0.9287     0.0499
  9 H      0.8959     1.0000     0.1041     0.9742     0.9226     0.0517
 10 H      0.8894     1.0000     0.1106     0.9764     0.9248     0.0515
 11 H      0.8941     1.0000     0.1059     0.9846     0.9320     0.0526
 12 H      0.8844     1.0000     0.1156     0.9765     0.9257     0.0508
 13 H      0.8897     1.0000     0.1103     0.9816     0.9329     0.0487
 14 H      0.8903     1.0000     0.1097     0.9788     0.9276     0.0512
 15 C      6.1978     6.0000    -0.1978     3.9936     3.6837     0.3099
 16 C      6.2044     6.0000    -0.2044     3.9725     3.6644     0.3081
 17 C      6.2612     6.0000    -0.2612     3.9656     3.6454     0.3202
 18 C      6.2057     6.0000    -0.2057     3.9949     3.6764     0.3185
 19 C      6.2304     6.0000    -0.2304     4.0253     3.7072     0.3180
 20 H      0.8902     1.0000     0.1098     0.9771     0.9253     0.0517
 21 H      0.8946     1.0000     0.1054     0.9830     0.9298     0.0532
 22 H      0.8804     1.0000     0.1196     0.9740     0.9245     0.0495
 23 H      0.9016     1.0000     0.0984     0.9730     0.9201     0.0529
 24 H      0.8995     1.0000     0.1005     0.9721     0.9183     0.0538
 25 H      0.8840     1.0000     0.1160     0.9727     0.9240     0.0488
 26 H      0.8869     1.0000     0.1131     0.9771     0.9270     0.0501
 27 H      0.8874     1.0000     0.1126     0.9765     0.9254     0.0512
 28 H      0.8955     1.0000     0.1045     0.9812     0.9299     0.0514
 29 H      0.8815     1.0000     0.1185     0.9773     0.9266     0.0507
 30 C      6.2825     6.0000    -0.2825     4.0032     3.6761     0.3271
 31 C      6.1781     6.0000    -0.1781     3.9762     3.6619     0.3143
 32 C      6.2475     6.0000    -0.2475     4.0118     3.6914     0.3205
 33 C      6.1443     6.0000    -0.1443     3.9641     3.6598     0.3043
 34 C      6.1851     6.0000    -0.1851     3.9521     3.6272     0.3249
 35 H      0.8932     1.0000     0.1068     0.9724     0.9162     0.0562
 36 H      0.8755     1.0000     0.1245     0.9785     0.9299     0.0486
 37 H      0.8889     1.0000     0.1111     0.9771     0.9281     0.0490
 38 H      0.8768     1.0000     0.1232     0.9769     0.9271     0.0498
 39 H      0.8971     1.0000     0.1029     0.9924     0.9425     0.0498
 40 H      0.8887     1.0000     0.1113     0.9698     0.9172     0.0526
 41 H      0.9261     1.0000     0.0739     1.0207     0.9677     0.0530
 42 H      0.9065     1.0000     0.0935     0.9809     0.9269     0.0540
 43 H      0.8865     1.0000     0.1135     0.9791     0.9255     0.0535
 44 H      0.9154     1.0000     0.0846     0.9907     0.9361     0.0546
 45 C      6.2099     6.0000    -0.2099     3.9511     3.6290     0.3221
 46 C      6.2090     6.0000    -0.2090     3.9974     3.6805     0.3170
 47 C      6.2543     6.0000    -0.2543     3.9798     3.6430     0.3369
 48 C      6.2577     6.0000    -0.2577     3.9504     3.6269     0.3235
 49 C      6.2191     6.0000    -0.2191     3.9679     3.6434     0.3245
 50 H      0.8942     1.0000     0.1058     0.9745     0.9210     0.0535
 51 H      0.8819     1.0000     0.1181     0.9765     0.9242     0.0523
 52 H      0.8878     1.0000     0.1122     0.9840     0.9348     0.0492
 53 H      0.8853     1.0000     0.1147     0.9748     0.9230     0.0518
 54 H      0.8776     1.0000     0.1224     0.9746     0.9213     0.0533
 55 H      0.8783     1.0000     0.1217     0.9786     0.9267     0.0519
 56 H      0.8882     1.0000     0.1118     0.9669     0.9126     0.0543
 57 H      0.8732     1.0000     0.1268     0.9740     0.9274     0.0467
 58 H      0.8928     1.0000     0.1072     0.9837     0.9292     0.0544
 59 H      0.8830     1.0000     0.1170     0.9747     0.9231     0.0516
 60 C      6.2038     6.0000    -0.2038     3.9704     3.6560     0.3143
 61 C      6.1415     6.0000    -0.1415     3.9208     3.6122     0.3085
 62 C      6.2551     6.0000    -0.2551     3.9731     3.6529     0.3202
 63 C      6.1947     6.0000    -0.1947     3.9796     3.6589     0.3207
 64 C      6.2504     6.0000    -0.2504     3.9960     3.6722     0.3239
 65 H      0.8934     1.0000     0.1066     0.9777     0.9259     0.0517
 66 H      0.8890     1.0000     0.1110     0.9831     0.9338     0.0493
 67 H      0.9005     1.0000     0.0995     0.9815     0.9319     0.0496
 68 H      0.9575     1.0000     0.0425     1.0423     0.9885     0.0538
 69 H      0.8890     1.0000     0.1110     0.9825     0.9342     0.0483
 70 H      0.8877     1.0000     0.1123     0.9783     0.9279     0.0504
 71 H      0.8848     1.0000     0.1152     0.9757     0.9215     0.0542
 72 H      0.8904     1.0000     0.1096     0.9879     0.9399     0.0480
 73 H      0.8916     1.0000     0.1084     0.9781     0.9261     0.0521
 74 H      0.8838     1.0000     0.1162     0.9777     0.9271     0.0506
 75 C      6.2082     6.0000    -0.2082     3.9709     3.6549     0.3160
 76 C      6.2307     6.0000    -0.2307     4.0010     3.6808     0.3202
 77 C      6.2058     6.0000    -0.2058     4.0016     3.6835     0.3181
 78 C      6.2355     6.0000    -0.2355     3.9719     3.6511     0.3208
 79 C      6.2170     6.0000    -0.2170     3.9710     3.6483     0.3227
 80 H      0.8862     1.0000     0.1138     0.9791     0.9285     0.0506
 81 H      0.9038     1.0000     0.0962     0.9888     0.9356     0.0532
 82 H      0.9176     1.0000     0.0824     0.9838     0.9309     0.0529
 83 H      0.8829     1.0000     0.1171     0.9709     0.9176     0.0533
 84 H      0.8862     1.0000     0.1138     0.9799     0.9291     0.0509
 85 H      0.8831     1.0000     0.1169     0.9759     0.9243     0.0516
 86 H      0.8781     1.0000     0.1219     0.9743     0.9241     0.0503
 87 H      0.8934     1.0000     0.1066     0.9730     0.9216     0.0514
 88 H      0.8877     1.0000     0.1123     0.9776     0.9245     0.0530
 89 H      0.8851     1.0000     0.1149     0.9724     0.9196     0.0528

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9432 B(  0-C ,  4-C ) :   0.9326 B(  0-C ,  5-H ) :   0.9345 
B(  0-C ,  6-H ) :   0.9333 B(  1-C ,  2-C ) :   0.9242 B(  1-C ,  7-H ) :   0.9323 
B(  1-C ,  8-H ) :   0.9381 B(  2-C ,  3-C ) :   0.9281 B(  2-C ,  9-H ) :   0.9346 
B(  2-C , 10-H ) :   0.9297 B(  3-C ,  4-C ) :   0.8998 B(  3-C , 11-H ) :   0.9408 
B(  3-C , 12-H ) :   0.9323 B(  4-C , 13-H ) :   0.9466 B(  4-C , 14-H ) :   0.9314 
B( 15-C , 16-C ) :   0.9345 B( 15-C , 19-C ) :   0.9221 B( 15-C , 20-H ) :   0.9377 
B( 15-C , 21-H ) :   0.9332 B( 16-C , 17-C ) :   0.8977 B( 16-C , 22-H ) :   0.9368 
B( 16-C , 23-H ) :   0.9419 B( 17-C , 18-C ) :   0.9084 B( 17-C , 24-H ) :   0.9361 
B( 17-C , 25-H ) :   0.9456 B( 18-C , 19-C ) :   0.9300 B( 18-C , 26-H ) :   0.9391 
B( 18-C , 27-H ) :   0.9387 B( 19-C , 28-H ) :   0.9370 B( 19-C , 29-H ) :   0.9331 
B( 30-C , 31-C ) :   0.9295 B( 30-C , 34-C ) :   0.8888 B( 30-C , 35-H ) :   0.9386 
B( 30-C , 36-H ) :   0.9342 B( 31-C , 32-C ) :   0.9077 B( 31-C , 37-H ) :   0.9332 
B( 31-C , 38-H ) :   0.9409 B( 32-C , 33-C ) :   0.9146 B( 32-C , 39-H ) :   0.9349 
B( 32-C , 40-H ) :   0.9422 B( 33-C , 34-C ) :   0.9172 B( 33-C , 41-H ) :   0.9445 
B( 33-C , 42-H ) :   0.9406 B( 34-C , 43-H ) :   0.9210 B( 34-C , 44-H ) :   0.9495 
B( 45-C , 46-C ) :   0.9166 B( 45-C , 49-C ) :   0.9054 B( 45-C , 50-H ) :   0.9413 
B( 45-C , 51-H ) :   0.9312 B( 46-C , 47-C ) :   0.9168 B( 46-C , 52-H ) :   0.9402 
B( 46-C , 53-H ) :   0.9343 B( 47-C , 48-C ) :   0.8922 B( 47-C , 54-H ) :   0.9313 
B( 47-C , 55-H ) :   0.9314 B( 48-C , 49-C ) :   0.9006 B( 48-C , 56-H ) :   0.9402 
B( 48-C , 57-H ) :   0.9418 B( 49-C , 58-H ) :   0.9343 B( 49-C , 59-H ) :   0.9354 
B( 60-C , 61-C ) :   0.9008 B( 60-C , 64-C ) :   0.9124 B( 60-C , 65-H ) :   0.9364 
B( 60-C , 66-H ) :   0.9464 B( 61-C , 62-C ) :   0.8857 B( 61-C , 67-H ) :   0.9471 
B( 61-C , 68-H ) :   0.9476 B( 62-C , 63-C ) :   0.9074 B( 62-C , 69-H ) :   0.9451 
B( 62-C , 70-H ) :   0.9414 B( 63-C , 64-C ) :   0.9135 B( 63-C , 71-H ) :   0.9251 
B( 63-C , 72-H ) :   0.9495 B( 64-C , 73-H ) :   0.9379 B( 64-C , 74-H ) :   0.9387 
B( 75-C , 76-C ) :   0.9144 B( 75-C , 79-C ) :   0.9164 B( 75-C , 80-H ) :   0.9346 
B( 75-C , 81-H ) :   0.9349 B( 76-C , 77-C ) :   0.9312 B( 76-C , 82-H ) :   0.9375 
B( 76-C , 83-H ) :   0.9272 B( 77-C , 78-C ) :   0.9198 B( 77-C , 84-H ) :   0.9332 
B( 77-C , 85-H ) :   0.9315 B( 78-C , 79-C ) :   0.9002 B( 78-C , 86-H ) :   0.9345 
B( 78-C , 87-H ) :   0.9441 B( 79-C , 88-H ) :   0.9367 B( 79-C , 89-H ) :   0.9344 



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

Total time                : 1780.032 sec
Integral trafo            :   17.288 sec (  1.0%)
FC preparation            :   38.953 sec (  2.2%)
I/O of integrals          :    0.550 sec (  0.0%)
K(i,j) Operators          :  102.343 sec (  5.7%)
T(i,j) pair energies      :    9.490 sec (  0.5%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    0.869 sec (  0.0%)
Gamma(ia|P)               :   93.970 sec (  5.3%)
Gamma-Trafo               :    6.788 sec (  0.4%)
D(virtual)                :    2.836 sec (  0.2%)
D(internal)               :  231.370 sec ( 13.0%)
W(virtual)                :    5.679 sec (  0.3%)
W(internal)               :  500.686 sec ( 28.1%)
L(virtual)                :  101.251 sec (  5.7%)
L(internal)               :    3.394 sec (  0.2%)
G(D)                      :   22.740 sec (  1.3%)
G(Z)                      :   23.590 sec (  1.3%)
Z-Vector Solution         :   57.843 sec (  3.2%)
3-Index Derivative        :  121.536 sec (  6.8%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   24.132 sec (  1.4%)
Separable Gradient (COSX) :  179.077 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.251723951 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03403761   0.00584179   0.02852016
  1:  -0.00428302  -0.01512562  -0.04535765
  2:   0.02821669   0.00893391  -0.00157081
  3:  -0.01462986  -0.00341484   0.02094451
  4:   0.04649745   0.01106442  -0.00141510
  5:   0.00261447  -0.00563883  -0.00216460
  6:   0.01311006   0.00535162  -0.00714991
  7:  -0.00069692   0.01184668   0.00941160
  8:   0.00032988  -0.00004785  -0.00109984
  9:   0.00250989   0.00449551  -0.00411281
 10:  -0.00671486  -0.00838584   0.00270418
 11:   0.00395566   0.01501693   0.00299948
 12:  -0.00261907  -0.00770373   0.00185009
 13:  -0.03337624  -0.01494376   0.00785462
 14:  -0.00275309  -0.00795301  -0.01050363
 15:   0.03415149   0.01424739   0.02681207
 16:  -0.01121132  -0.05923808  -0.03675362
 17:  -0.01934196   0.04995155  -0.01263906
 18:   0.01208000  -0.00675498  -0.00216589
 19:  -0.00817865  -0.00699040  -0.01912729
 20:  -0.00273782   0.01565223   0.00390900
 21:  -0.01379608  -0.00499911   0.01538393
 22:   0.00687191   0.01197173   0.00417601
 23:   0.00934623   0.00276917   0.01217962
 24:  -0.00199623   0.02406686   0.01409547
 25:  -0.00799430  -0.04936586   0.00657971
 26:  -0.00693842   0.00989453  -0.00077185
 27:   0.00479825   0.00189017   0.00165442
 28:  -0.00336556  -0.00181235  -0.00344173
 29:   0.00852143  -0.00064742  -0.00929995
 30:  -0.04054228   0.03219461  -0.03754139
 31:  -0.00540377  -0.00977941  -0.00776816
 32:   0.04678310   0.02022482  -0.01243427
 33:  -0.02698201   0.03648937  -0.01127996
 34:  -0.00850865  -0.03204471  -0.01184855
 35:   0.02034987  -0.01913517   0.02257204
 36:   0.00662837  -0.01224223   0.00221358
 37:   0.01441148  -0.00638695   0.00734530
 38:   0.00037896  -0.00104642   0.00629347
 39:  -0.00739304   0.00030068   0.00450178
 40:  -0.00518231  -0.00793498   0.00610286
 41:  -0.00042193  -0.00532588   0.02185532
 42:   0.00543911  -0.00298050   0.01752917
 43:   0.01578766   0.01853985  -0.02310475
 44:  -0.01251909  -0.01129659   0.01451485
 45:  -0.02025727   0.03992580   0.04918265
 46:  -0.02305525   0.01863008  -0.04259509
 47:   0.00296214  -0.00281737   0.00411922
 48:   0.05064543  -0.01876895  -0.02096010
 49:   0.01199496   0.00728442   0.04268076
 50:   0.01186345   0.01110205   0.01161520
 51:  -0.01424016   0.01353871  -0.01227622
 52:   0.00688690  -0.01939256  -0.00899268
 53:   0.02187396   0.00205599  -0.01632330
 54:  -0.02539993   0.00460930  -0.00089137
 55:   0.01926727  -0.00310232   0.00582045
 56:  -0.00456861  -0.02177656   0.00152975
 57:  -0.03974301   0.00447710  -0.01575143
 58:  -0.01460099  -0.02372504   0.01013820
 59:   0.01268830  -0.01340461  -0.00306994
 60:   0.00885653   0.01016906   0.03581759
 61:  -0.00912487   0.04605973  -0.03010730
 62:   0.02125529   0.00518627  -0.00914541
 63:  -0.00049349  -0.02372794  -0.05813249
 64:  -0.02572848  -0.00397295  -0.00393246
 65:   0.00492746  -0.00342470  -0.01176058
 66:   0.01225353  -0.00514418  -0.00360341
 67:  -0.01354946  -0.02799067  -0.00948984
 68:   0.01214478  -0.02625458   0.02200459
 69:  -0.02131239  -0.00086834  -0.00801033
 70:   0.00091544   0.01020809   0.00720508
 71:   0.01795325  -0.01042293   0.03212733
 72:  -0.00237301   0.03165169   0.02497961
 73:  -0.00998338   0.00797981   0.00782980
 74:   0.00435043  -0.00897409   0.00177423
 75:   0.01145337  -0.00663963   0.00524388
 76:   0.00976450   0.01141979   0.01982826
 77:   0.01559821  -0.00071586   0.00235722
 78:   0.00867513   0.00949570   0.01172789
 79:   0.01350349  -0.01232734  -0.00846512
 80:   0.00763443  -0.00681037   0.00197033
 81:  -0.00520032   0.00570202  -0.00574763
 82:  -0.01796306   0.00464431  -0.00741881
 83:   0.00828270  -0.00798490  -0.02716784
 84:   0.00247966   0.00432718   0.00466693
 85:  -0.01559689  -0.01151049  -0.00954986
 86:  -0.00791030   0.00101633   0.00445721
 87:   0.00367094   0.01476056  -0.00544296
 88:  -0.00591299   0.00072061   0.02229609
 89:  -0.02628720  -0.00497455  -0.01101640

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.287742
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.251723951371
-------------------------   --------------------


                            ***************************************
                            *     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  = (30.645327, 34.323812 37.824649)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.13264       0.19840      -0.88402
Nuclear contribution   :     -0.06427      -0.09640       0.76317
                        -----------------------------------------
Total Dipole Moment    :      0.06837       0.10200      -0.12085
                        -----------------------------------------
Magnitude (a.u.)       :      0.17228
Magnitude (Debye)      :      0.43791



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002092     0.001765 
Rotational constants in MHz :   108.886806    62.706873    52.910222 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.042903     0.166487    -0.011110 
x,y,z [Debye]:    -0.109050     0.423176    -0.028241 

 

                         *** 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  = (30.645327, 34.323812 37.824649)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.13137       0.19824      -0.88376
Nuclear contribution   :     -0.06427      -0.09640       0.76317
                        -----------------------------------------
Total Dipole Moment    :      0.06711       0.10184      -0.12059
                        -----------------------------------------
Magnitude (a.u.)       :      0.17151
Magnitude (Debye)      :      0.43595



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002092     0.001765 
Rotational constants in MHz :   108.886806    62.706873    52.910222 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.043361     0.165623    -0.010250 
x,y,z [Debye]:    -0.110216     0.420981    -0.026053 

 

                           *** 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  = (30.645327, 34.323812 37.824649)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11233       0.17805      -0.85976
Nuclear contribution   :     -0.06427      -0.09640       0.76317
                        -----------------------------------------
Total Dipole Moment    :      0.04806       0.08165      -0.09659
                        -----------------------------------------
Magnitude (a.u.)       :      0.13530
Magnitude (Debye)      :      0.34390



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003632     0.002092     0.001765 
Rotational constants in MHz :   108.886806    62.706873    52.910222 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.037582     0.129907    -0.004126 
x,y,z [Debye]:    -0.095526     0.330197    -0.010487 

 

Timings for individual modules:

Sum of individual times         ...     2030.167 sec (=  33.836 min)
GTO integral calculation        ...        5.535 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      241.051 sec (=   4.018 min)  11.9 %
MP2 module                      ...     1783.581 sec (=  29.726 min)  87.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 56 seconds 616 msec
