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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  22.46  21.13  22.43  #1
| 14>   C  21.48  22.27  22.52  #2
| 15>   C  20.02  21.67  22.69  #3
| 16>   C  20.27  20.21  23.08  #4
| 17>   C  21.7  19.83  22.64  #5
| 18>   H  23.16  21.17  23.28  #6
| 19>   H  23.11  21.02  21.57  #7
| 20>   H  21.54  23.02  21.64  #8
| 21>   H  21.74  22.84  23.34  #9
| 22>   H  19.47  21.68  21.74  #10
| 23>   H  19.55  22.19  23.48  #11
| 24>   H  19.6  19.55  22.63  #12
| 25>   H  20.24  19.98  24.16  #13
| 26>   H  21.67  19.21  21.71  #14
| 27>   H  22.17  19.15  23.34  #15
| 28>   C  16  19.47  21.86  #16
| 29>   C  16.2  20.79  20.96  #17
| 30>   C  14.9  21.56  21.15  #18
| 31>   C  13.9  20.84  21.99  #19
| 32>   C  14.47  19.49  22.14  #20
| 33>   H  16.51  19.53  22.83  #21
| 34>   H  16.36  18.62  21.21  #22
| 35>   H  16.47  20.54  19.92  #23
| 36>   H  17.06  21.32  21.36  #24
| 37>   H  14.51  21.91  20.17  #25
| 38>   H  15.1  22.51  21.75  #26
| 39>   H  12.98  20.72  21.51  #27
| 40>   H  13.78  21.39  22.96  #28
| 41>   H  14.02  18.95  21.37  #29
| 42>   H  14.26  19.15  23.16  #30
| 43>   C  20.58  17.42  18.25  #31
| 44>   C  21.04  16.42  19.35  #32
| 45>   C  20.04  16.4  20.48  #33
| 46>   C  19.02  17.48  20.19  #34
| 47>   C  19.29  18.19  18.89  #35
| 48>   H  20.22  16.94  17.29  #36
| 49>   H  21.42  18.1  17.98  #37
| 50>   H  22.09  16.68  19.58  #38
| 51>   H  21.08  15.46  18.73  #39
| 52>   H  20.58  16.38  21.4  #40
| 53>   H  19.7  15.41  20.34  #41
| 54>   H  19  18.23  20.97  #42
| 55>   H  18.01  17.03  20.15  #43
| 56>   H  19.33  19.26  18.98  #44
| 57>   H  18.46  18.04  18.21  #45
| 58>   C  20.8  20.47  27  #46
| 59>   C  19.29  20.26  27.17  #47
| 60>   C  19.06  18.76  26.88  #48
| 61>   C  20.41  18.04  26.99  #49
| 62>   C  21.47  19.13  26.72  #50
| 63>   H  21.23  20.75  27.98  #51
| 64>   H  21.18  21.27  26.38  #52
| 65>   H  18.86  20.82  26.33  #53
| 66>   H  18.83  20.59  28.2  #54
| 67>   H  18.52  18.75  25.88  #55
| 68>   H  18.47  18.31  27.68  #56
| 69>   H  20.61  17.22  26.3  #57
| 70>   H  20.48  17.64  28.03  #58
| 71>   H  21.81  19.06  25.71  #59
| 72>   H  22.29  19.08  27.38  #60
| 73>   C  23.36  23.48  28.45  #61
| 74>   C  24.58  22.66  28.78  #62
| 75>   C  25.21  22.28  27.45  #63
| 76>   C  24.49  22.94  26.29  #64
| 77>   C  23.44  23.87  27.03  #65
| 78>   H  23.28  24.35  29.07  #66
| 79>   H  22.42  22.88  28.72  #67
| 80>   H  24.22  21.77  29.32  #68
| 81>   H  25.24  23.18  29.49  #69
| 82>   H  25.12  21.2  27.32  #70
| 83>   H  26.26  22.38  27.36  #71
| 84>   H  23.96  22.25  25.61  #72
| 85>   H  25.12  23.61  25.72  #73
| 86>   H  22.43  23.77  26.68  #74
| 87>   H  23.67  24.93  26.8  #75
| 88>   C  24.73  26.24  23.73  #76
| 89>   C  23.2  25.97  23.59  #77
| 90>   C  22.54  26.74  24.7  #78
| 91>   C  23.67  27.54  25.53  #79
| 92>   C  25.01  27.28  24.87  #80
| 93>   H  25.1  26.58  22.78  #81
| 94>   H  25.2  25.22  23.87  #82
| 95>   H  22.83  24.96  23.77  #83
| 96>   H  22.81  26.2  22.62  #84
| 97>   H  22.04  26.03  25.39  #85
| 98>   H  21.78  27.42  24.32  #86
| 99>   H  23.48  27.15  26.6  #87
|100>   H  23.37  28.55  25.37  #88
|101>   H  25.83  27.09  25.51  #89
|102>   H  25.32  28.27  24.47  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.460000   21.130000   22.430000
  C     21.480000   22.270000   22.520000
  C     20.020000   21.670000   22.690000
  C     20.270000   20.210000   23.080000
  C     21.700000   19.830000   22.640000
  H     23.160000   21.170000   23.280000
  H     23.110000   21.020000   21.570000
  H     21.540000   23.020000   21.640000
  H     21.740000   22.840000   23.340000
  H     19.470000   21.680000   21.740000
  H     19.550000   22.190000   23.480000
  H     19.600000   19.550000   22.630000
  H     20.240000   19.980000   24.160000
  H     21.670000   19.210000   21.710000
  H     22.170000   19.150000   23.340000
  C     16.000000   19.470000   21.860000
  C     16.200000   20.790000   20.960000
  C     14.900000   21.560000   21.150000
  C     13.900000   20.840000   21.990000
  C     14.470000   19.490000   22.140000
  H     16.510000   19.530000   22.830000
  H     16.360000   18.620000   21.210000
  H     16.470000   20.540000   19.920000
  H     17.060000   21.320000   21.360000
  H     14.510000   21.910000   20.170000
  H     15.100000   22.510000   21.750000
  H     12.980000   20.720000   21.510000
  H     13.780000   21.390000   22.960000
  H     14.020000   18.950000   21.370000
  H     14.260000   19.150000   23.160000
  C     20.580000   17.420000   18.250000
  C     21.040000   16.420000   19.350000
  C     20.040000   16.400000   20.480000
  C     19.020000   17.480000   20.190000
  C     19.290000   18.190000   18.890000
  H     20.220000   16.940000   17.290000
  H     21.420000   18.100000   17.980000
  H     22.090000   16.680000   19.580000
  H     21.080000   15.460000   18.730000
  H     20.580000   16.380000   21.400000
  H     19.700000   15.410000   20.340000
  H     19.000000   18.230000   20.970000
  H     18.010000   17.030000   20.150000
  H     19.330000   19.260000   18.980000
  H     18.460000   18.040000   18.210000
  C     20.800000   20.470000   27.000000
  C     19.290000   20.260000   27.170000
  C     19.060000   18.760000   26.880000
  C     20.410000   18.040000   26.990000
  C     21.470000   19.130000   26.720000
  H     21.230000   20.750000   27.980000
  H     21.180000   21.270000   26.380000
  H     18.860000   20.820000   26.330000
  H     18.830000   20.590000   28.200000
  H     18.520000   18.750000   25.880000
  H     18.470000   18.310000   27.680000
  H     20.610000   17.220000   26.300000
  H     20.480000   17.640000   28.030000
  H     21.810000   19.060000   25.710000
  H     22.290000   19.080000   27.380000
  C     23.360000   23.480000   28.450000
  C     24.580000   22.660000   28.780000
  C     25.210000   22.280000   27.450000
  C     24.490000   22.940000   26.290000
  C     23.440000   23.870000   27.030000
  H     23.280000   24.350000   29.070000
  H     22.420000   22.880000   28.720000
  H     24.220000   21.770000   29.320000
  H     25.240000   23.180000   29.490000
  H     25.120000   21.200000   27.320000
  H     26.260000   22.380000   27.360000
  H     23.960000   22.250000   25.610000
  H     25.120000   23.610000   25.720000
  H     22.430000   23.770000   26.680000
  H     23.670000   24.930000   26.800000
  C     24.730000   26.240000   23.730000
  C     23.200000   25.970000   23.590000
  C     22.540000   26.740000   24.700000
  C     23.670000   27.540000   25.530000
  C     25.010000   27.280000   24.870000
  H     25.100000   26.580000   22.780000
  H     25.200000   25.220000   23.870000
  H     22.830000   24.960000   23.770000
  H     22.810000   26.200000   22.620000
  H     22.040000   26.030000   25.390000
  H     21.780000   27.420000   24.320000
  H     23.480000   27.150000   26.600000
  H     23.370000   28.550000   25.370000
  H     25.830000   27.090000   25.510000
  H     25.320000   28.270000   24.470000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.443249   39.929913   42.386557
   1 C     6.0000    0    12.011   40.591317   42.084201   42.556633
   2 C     6.0000    0    12.011   37.832317   40.950365   42.877886
   3 C     6.0000    0    12.011   38.304749   38.191365   43.614879
   4 C     6.0000    0    12.011   41.007057   37.473269   42.783400
   5 H     1.0000    0     1.008   43.766057   40.005502   43.992824
   6 H     1.0000    0     1.008   43.671571   39.722043   40.761393
   7 H     1.0000    0     1.008   40.704701   43.501496   40.893674
   8 H     1.0000    0     1.008   41.082646   43.161345   44.106208
   9 H     1.0000    0     1.008   36.792968   40.969263   41.082646
  10 H     1.0000    0     1.008   36.944146   41.933023   44.370770
  11 H     1.0000    0     1.008   37.038632   36.944146   42.764502
  12 H     1.0000    0     1.008   38.248057   37.756728   45.655783
  13 H     1.0000    0     1.008   40.950365   36.301639   41.025954
  14 H     1.0000    0     1.008   41.895228   36.188255   44.106208
  15 C     6.0000    0    12.011   30.235618   36.792968   41.309413
  16 C     6.0000    0    12.011   30.613563   39.287406   39.608660
  17 C     6.0000    0    12.011   28.156919   40.742495   39.967708
  18 C     6.0000    0    12.011   26.267193   39.381893   41.555078
  19 C     6.0000    0    12.011   27.344337   36.830762   41.838537
  20 H     1.0000    0     1.008   31.199378   36.906351   43.142448
  21 H     1.0000    0     1.008   30.915920   35.186701   40.081091
  22 H     1.0000    0     1.008   31.123789   38.814975   37.643345
  23 H     1.0000    0     1.008   32.238728   40.288961   40.364550
  24 H     1.0000    0     1.008   27.419926   41.403900   38.115776
  25 H     1.0000    0     1.008   28.534865   42.537735   41.101543
  26 H     1.0000    0     1.008   24.528645   39.155125   40.648009
  27 H     1.0000    0     1.008   26.040426   40.421242   43.388112
  28 H     1.0000    0     1.008   26.493960   35.810310   40.383447
  29 H     1.0000    0     1.008   26.947495   36.188255   43.766057
  30 C     6.0000    0    12.011   38.890564   32.919029   34.487502
  31 C     6.0000    0    12.011   39.759838   31.029303   36.566201
  32 C     6.0000    0    12.011   37.870112   30.991509   38.701591
  33 C     6.0000    0    12.011   35.942591   33.032413   38.153571
  34 C     6.0000    0    12.011   36.452817   34.374118   35.696927
  35 H     1.0000    0     1.008   38.210262   32.011961   32.673365
  36 H     1.0000    0     1.008   40.477934   34.204043   33.977276
  37 H     1.0000    0     1.008   41.744050   31.520632   37.000838
  38 H     1.0000    0     1.008   39.835427   29.215166   35.394570
  39 H     1.0000    0     1.008   38.890564   30.953714   40.440139
  40 H     1.0000    0     1.008   37.227605   29.120680   38.437030
  41 H     1.0000    0     1.008   35.904797   34.449707   39.627557
  42 H     1.0000    0     1.008   34.033968   32.182036   38.077982
  43 H     1.0000    0     1.008   36.528406   36.396125   35.867002
  44 H     1.0000    0     1.008   34.884344   34.090659   34.411913
  45 C     6.0000    0    12.011   39.306304   38.682694   51.022606
  46 C     6.0000    0    12.011   36.452817   38.285851   51.343859
  47 C     6.0000    0    12.011   36.018180   35.451262   50.795838
  48 C     6.0000    0    12.011   38.569310   34.090659   51.003708
  49 C     6.0000    0    12.011   40.572420   36.150461   50.493482
  50 H     1.0000    0     1.008   40.118886   39.211817   52.874537
  51 H     1.0000    0     1.008   40.024400   40.194475   49.850975
  52 H     1.0000    0     1.008   35.640235   39.344098   49.756489
  53 H     1.0000    0     1.008   35.583543   38.909461   53.290277
  54 H     1.0000    0     1.008   34.997728   35.432365   48.906112
  55 H     1.0000    0     1.008   34.903242   34.600886   52.307619
  56 H     1.0000    0     1.008   38.947256   32.541084   49.699797
  57 H     1.0000    0     1.008   38.701591   33.334769   52.969024
  58 H     1.0000    0     1.008   41.214927   36.018180   48.584859
  59 H     1.0000    0     1.008   42.121996   36.055975   51.740702
  60 C     6.0000    0    12.011   44.144002   44.370770   53.762709
  61 C     6.0000    0    12.011   46.449468   42.821194   54.386318
  62 C     6.0000    0    12.011   47.639996   42.103098   51.872982
  63 C     6.0000    0    12.011   46.279393   43.350318   49.680900
  64 C     6.0000    0    12.011   44.295181   45.107763   51.079297
  65 H     1.0000    0     1.008   43.992824   46.014831   54.934339
  66 H     1.0000    0     1.008   42.367660   43.236934   54.272935
  67 H     1.0000    0     1.008   45.769167   41.139338   55.406770
  68 H     1.0000    0     1.008   47.696688   43.803852   55.728024
  69 H     1.0000    0     1.008   47.469920   40.062194   51.627318
  70 H     1.0000    0     1.008   49.624208   42.292071   51.702907
  71 H     1.0000    0     1.008   45.277838   42.046406   48.395886
  72 H     1.0000    0     1.008   47.469920   44.616434   48.603756
  73 H     1.0000    0     1.008   42.386557   44.918790   50.417893
  74 H     1.0000    0     1.008   44.729818   47.110873   50.644660
  75 C     6.0000    0    12.011   46.732927   49.586414   44.843201
  76 C     6.0000    0    12.011   43.841646   49.076188   44.578639
  77 C     6.0000    0    12.011   42.594427   50.531277   46.676236
  78 C     6.0000    0    12.011   44.729818   52.043058   48.244708
  79 C     6.0000    0    12.011   47.262051   51.551729   46.997489
  80 H     1.0000    0     1.008   47.432126   50.228921   43.047961
  81 H     1.0000    0     1.008   47.621099   47.658893   45.107763
  82 H     1.0000    0     1.008   43.142448   47.167564   44.918790
  83 H     1.0000    0     1.008   43.104653   49.510825   42.745605
  84 H     1.0000    0     1.008   41.649564   49.189571   47.980147
  85 H     1.0000    0     1.008   41.158235   51.816291   45.958140
  86 H     1.0000    0     1.008   44.370770   51.306065   50.266715
  87 H     1.0000    0     1.008   44.162900   53.951681   47.942352
  88 H     1.0000    0     1.008   48.811626   51.192681   48.206914
  89 H     1.0000    0     1.008   47.847866   53.422558   46.241598

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.506021248190     0.00000000     0.00000000
 C      2   1   0     1.587608264025   108.58678438     0.00000000
 C      3   2   1     1.531731046888   103.73297495    15.28582808
 C      1   2   3     1.520427571442   108.28211261   355.81232676
 H      1   2   3     1.101862060332   109.86566144   242.83222346
 H      1   2   3     1.083605094119   120.97103502   122.29641190
 H      2   1   3     1.157799637243   114.28033097   234.23916329
 H      2   1   3     1.031939920732   107.55668120   119.97565421
 H      3   2   1     1.097770467812   111.38524095   259.22664136
 H      3   2   1     1.056124992603   107.65423223   132.51116822
 H      4   3   2     1.042592921518   112.86806564   219.38981986
 H      4   3   2     1.104626633755   116.29348709    96.80524761
 H      5   1   2     1.118123427892   111.87861350   112.35157514
 H      5   1   2     1.083189734072   114.15015951   227.02756280
 C     12   4   3     3.682295479725   137.07739610   319.43355985
 C     16  12   4     1.610093165006    88.71845834    59.92735048
 C     17  16  12     1.522826319710   103.81303420   214.21039512
 C     18  17  16     1.491308150585   113.49008395   356.68975399
 C     19  18  17     1.473058043663   103.90728169   350.03911997
 H     16  12   4     1.097542709875    50.18686677   298.02845303
 H     16  12   4     1.128981842192    79.92159146   165.22650823
 H     17  16  12     1.103177229642   111.81284536    88.21506581
 H     17  16  12     1.086508168400   107.00448558   333.40374427
 H     18  17  16     1.111305538545   110.41454681   226.69127167
 H     18  17  16     1.141271221051   109.68748717   111.14998608
 H     19  18  17     1.044605188576   112.78074241   235.24091266
 H     19  18  17     1.121516830012   108.79283002   111.54311551
 H     20  19  18     1.042592921518   103.44148371   265.89296194
 H     20  19  18     1.095490757606   107.76244953   142.10699804
 C     14   5   1     4.045219400725   164.58302079   261.68764426
 C     31  14   5     1.556149093114    66.42763894   233.19566644
 C     32  31  14     1.509072562868   109.99532045    68.23955640
 C     33  32  31     1.513571934201   107.07599975   354.12973809
 C     34  33  32     1.505656003209   112.39922785     1.47679515
 H     31  14   5     1.132077735847   176.99360704   349.90321450
 H     31  14   5     1.113956911195    74.57426791   112.79775121
 H     32  31  14     1.105893304076   106.05701979   299.00936609
 H     32  31  14     1.143503388714    99.58828962   189.07927851
 H     33  32  31     1.066958293468   108.09155612   221.88911965
 H     33  32  31     1.056077648660    97.26728667   113.40429250
 H     34  33  32     1.082266141021   111.64438645   240.72951807
 H     34  33  32     1.106435718874   109.38330457   122.59534670
 H     35  34  33     1.074523150053   113.82397313   232.44763855
 H     35  34  33     1.083420509313   109.83101942   118.01150019
 C     13   4   3     2.935864438287   154.93790826   318.15585265
 C     46  13   4     1.533981746958    84.06460374   127.63251974
 C     47  46  13     1.544991909364   104.99002917    68.93946349
 C     48  47  46     1.533949151700   108.13347024    17.68354291
 C     46  13   4     1.524106295506    76.07779928   239.37381955
 H     46  13   4     1.106209745030   166.74798713   324.27306013
 H     46  13   4     1.081110540139    68.64103395     1.32343467
 H     47  46  13     1.097314904665   103.35828660   316.86442755
 H     47  46  13     1.175329740966   116.35572874   193.71232798
 H     48  47  46     1.136529806032   104.14809003   250.79119597
 H     48  47  46     1.091146186356   110.07663492   129.83536333
 H     49  48  47     1.090183470797   117.97707985   216.37432397
 H     49  48  47     1.116467643956   106.86650920    94.62652232
 H     50  46  13     1.067988763986   111.79674074    30.60364587
 H     50  46  13     1.053802638068   105.58836780   150.16579433
 C     51  46  52     3.494381204162   123.63123158   356.92361181
 C     61  51  46     1.506552355546    95.61506873   247.51710083
 C     62  61  51     1.519934209102   106.26382948    84.72912207
 C     63  62  61     1.516443206981   111.33053814     5.00925962
 C     61  51  46     1.474754216810    96.32461264   356.49655179
 H     61  51  46     1.071307612220   131.81843068   121.03770665
 H     61  51  46     1.147388338794    28.80518271   127.27386303
 H     62  61  51     1.101498978665   106.40950133   326.07664908
 H     62  61  51     1.100045453606   111.71218829   211.82040704
 H     63  62  61     1.091512711790   108.50665895   246.92505838
 H     63  62  61     1.058583959826   117.51030406   135.16888854
 H     64  63  62     1.104264461078   115.27600959   246.13317788
 H     64  63  62     1.081988909370   113.33037949   118.14373983
 H     65  61  51     1.073592101312   103.78262386    42.09273961
 H     65  61  51     1.108783116755   117.63267951   154.43373098
 C     73  64  63     3.321008882855   137.53412039   203.93178140
 C     76  73  64     1.559935896119    91.82738274   345.91145105
 C     77  76  73     1.503529181626   106.00044794    90.35483559
 C     78  77  76     1.614249051417   109.03303787     1.49873166
 C     79  78  77     1.516179408909   108.05129557     2.09091409
 H     76  73  64     1.074709263010   137.71356442   225.86814494
 H     76  73  64     1.131768527571    33.21596268   230.40798387
 H     77  76  73     1.090596167241   118.57010878   336.95083063
 H     77  76  73     1.070467187727   113.67015353   215.72936024
 H     78  77  76     1.109143813939   109.22809179   243.40480435
 H     78  77  76     1.088301428833   111.63918654   124.52995311
 H     79  78  77     1.154599497661   101.18069177   235.88105284
 H     79  78  77     1.065692263273   101.26995251   117.93811839
 H     80  79  78     1.057402477773   116.91808722   222.53141115
 H     80  79  78     1.111845312982   104.49719724   113.96581538

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.845967710945     0.00000000     0.00000000
 C      2   1   0     3.000144826957   108.58678438     0.00000000
 C      3   2   1     2.894552189442   103.73297495    15.28582808
 C      1   2   3     2.873191716488   108.28211261   355.81232676
 H      1   2   3     2.082217531386   109.86566144   242.83222346
 H      1   2   3     2.047716865206   120.97103502   122.29641190
 H      2   1   3     2.187924232343   114.28033097   234.23916329
 H      2   1   3     1.950083836844   107.55668120   119.97565421
 H      3   2   1     2.074485542071   111.38524095   259.22664136
 H      3   2   1     1.995786999209   107.65423223   132.51116822
 H      4   3   2     1.970215090834   112.86806564   219.38981986
 H      4   3   2     2.087441818032   116.29348709    96.80524761
 H      5   1   2     2.112947062636   111.87861350   112.35157514
 H      5   1   2     2.046931948472   114.15015951   227.02756280
 C     12   4   3     6.958530000856   137.07739610   319.43355985
 C     16  12   4     3.042635131960    88.71845834    59.92735048
 C     17  16  12     2.877724693778   103.81303420   214.21039512
 C     18  17  16     2.818163985889   113.49008395   356.68975399
 C     19  18  17     2.783676281893   103.90728169   350.03911997
 H     16  12   4     2.074055141946    50.18686677   298.02845303
 H     16  12   4     2.133466491913    79.92159146   165.22650823
 H     17  16  12     2.084702841201   111.81284536    88.21506581
 H     17  16  12     2.053202880544   107.00448558   333.40374427
 H     18  17  16     2.100063118959   110.41454681   226.69127167
 H     18  17  16     2.156690052313   109.68748717   111.14998608
 H     19  18  17     1.974017724482   112.78074241   235.24091266
 H     19  18  17     2.119359663306   108.79283002   111.54311551
 H     20  19  18     1.970215090834   103.44148371   265.89296194
 H     20  19  18     2.070177514117   107.76244953   142.10699804
 C     14   5   1     7.644356818995   164.58302079   261.68764426
 C     31  14   5     2.940695609536    66.42763894   233.19566644
 C     32  31  14     2.851733860035   109.99532045    68.23955640
 C     33  32  31     2.860236439629   107.07599975   354.12973809
 C     34  33  32     2.845277497960   112.39922785     1.47679515
 H     31  14   5     2.139316883060   176.99360704   349.90321450
 H     31  14   5     2.105073487148    74.57426791   112.79775121
 H     32  31  14     2.089835478041   106.05701979   299.00936609
 H     32  31  14     2.160908237880    99.58828962   189.07927851
 H     33  32  31     2.016258970970   108.09155612   221.88911965
 H     33  32  31     1.995697532124    97.26728667   113.40429250
 H     34  33  32     2.045186610545   111.64438645   240.72951807
 H     34  33  32     2.090860493460   109.38330457   122.59534670
 H     35  34  33     2.030554478159   113.82397313   232.44763855
 H     35  34  33     2.047368050475   109.83101942   118.01150019
 C     13   4   3     5.547979754682   154.93790826   318.15585265
 C     46  13   4     2.898805396185    84.06460374   127.63251974
 C     47  46  13     2.919611587822   104.99002917    68.93946349
 C     48  47  46     2.898743800073   108.13347024    17.68354291
 C     46  13   4     2.880143497491    76.07779928   239.37381955
 H     46  13   4     2.090433464782   166.74798713   324.27306013
 H     46  13   4     2.043002841359    68.64103395     1.32343467
 H     47  46  13     2.073624652487   103.35828660   316.86442755
 H     47  46  13     2.221051327479   116.35572874   193.71232798
 H     48  47  46     2.147730076440   104.14809003   250.79119597
 H     48  47  46     2.061967464286   110.07663492   129.83536333
 H     49  48  47     2.060148195535   117.97707985   216.37432397
 H     49  48  47     2.109818084461   106.86650920    94.62652232
 H     50  46  13     2.018206278038   111.79674074    30.60364587
 H     50  46  13     1.991398385153   105.58836780   150.16579433
 C     51  46  52     6.603423483388   123.63123158   356.92361181
 C     61  51  46     2.846971358395    95.61506873   247.51710083
 C     62  61  51     2.872259396782   106.26382948    84.72912207
 C     63  62  61     2.865662358840   111.33053814     5.00925962
 C     61  51  46     2.786881584617    96.32461264   356.49655179
 H     61  51  46     2.024477992280   131.81843068   121.03770665
 H     61  51  46     2.168249729575    28.80518271   127.27386303
 H     62  61  51     2.081531406471   106.40950133   326.07664908
 H     62  61  51     2.078784642181   111.71218829   211.82040704
 H     63  62  61     2.062660096978   108.50665895   246.92505838
 H     63  62  61     2.000433773832   117.51030406   135.16888854
 H     64  63  62     2.086757410860   115.27600959   246.13317788
 H     64  63  62     2.044662718650   113.33037949   118.14373983
 H     65  61  51     2.028795051021   103.78262386    42.09273961
 H     65  61  51     2.095296432582   117.63267951   154.43373098
 C     73  64  63     6.275797276915   137.53412039   203.93178140
 C     76  73  64     2.947851630138    91.82738274   345.91145105
 C     77  76  73     2.841258387631   106.00044794    90.35483559
 C     78  77  76     3.050488619120   109.03303787     1.49873166
 C     79  78  77     2.865163852729   108.05129557     2.09091409
 H     76  73  64     2.030906180678   137.71356442   225.86814494
 H     76  73  64     2.138732564100    33.21596268   230.40798387
 H     77  76  73     2.060928078789   118.57010878   336.95083063
 H     77  76  73     2.022889820153   113.67015353   215.72936024
 H     78  77  76     2.095978051478   109.22809179   243.40480435
 H     78  77  76     2.056591651650   111.63918654   124.52995311
 H     79  78  77     2.181876844943   101.18069177   235.88105284
 H     79  78  77     2.013866520625   101.26995251   117.93811839
 H     80  79  78     1.998201096320   116.91808722   222.53141115
 H     80  79  78     2.101083144820   104.49719724   113.96581538

---------------------
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             ...     80419
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    146714
          la=0 lb=0:  28133 shell pairs
          la=1 lb=0:  25362 shell pairs
          la=1 lb=1:   5770 shell pairs
          la=2 lb=0:   9331 shell pairs
          la=2 lb=1:   4154 shell pairs
          la=2 lb=2:    780 shell pairs
          la=3 lb=0:   4220 shell pairs
          la=3 lb=1:   1860 shell pairs
          la=3 lb=2:    660 shell pairs
          la=3 lb=3:    149 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2929.035416965606 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 116.6 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2929.0354169656 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.381e-05
Time for diagonalization                   ...    0.244 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.264 sec
Total time needed                          ...    0.519 sec

Time for model grid setup =    0.914 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46780
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95191
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205179
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2280
UseSFitting                                  ... on

Time for X-Grid setup             =    4.362 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3696788529   0.000000000000 0.03954215  0.00042670  0.2246777 0.7000
  1  -1170.0200299086  -0.650351055680 0.03173442  0.00034162  0.1631121 0.7000
                               ***Turning on DIIS***
  2  -1170.4026267415  -0.382596832909 0.02331173  0.00022685  0.1209036 0.7000
  3  -1174.7978012409  -4.395174499389 0.05852657  0.00049024  0.0891288 0.0000
  4  -1170.9561672898   3.841633951100 0.00624895  0.00009224  0.0086818 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  -1171.21255929  -0.2563920047  0.000953  0.000953  0.002294  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18457582   0.0279834736  0.000426  0.000514  0.002544  0.000036
  7  -1171.18470624  -0.0001304212  0.000154  0.000341  0.001009  0.000014
  8  -1171.18472634  -0.0000200975  0.000051  0.000039  0.000297  0.000004
  9  -1171.18472759  -0.0000012546  0.000012  0.000013  0.000051  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.570497294 Eh
New exchange energy                            =   -177.570630030 Eh
Exchange energy change after final integration =     -0.000132736 Eh
Total energy after final integration           =  -1171.184860364 Eh
Final COS-X integration done in                =    41.484 sec

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

Total Energy       :        -1171.18486036 Eh          -31869.56027 eV

Components:
Nuclear Repulsion  :         2929.03541697 Eh           79703.10572 eV
Electronic Energy  :        -4100.22027733 Eh         -111572.66599 eV
One Electron Energy:        -7410.67303818 Eh         -201654.66529 eV
Two Electron Energy:         3310.45276085 Eh           90081.99930 eV
Max COSX asymmetry :            0.00000528 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.98499993 Eh          -63728.65175 eV
Kinetic Energy     :         1170.80013957 Eh           31859.09148 eV
Virial Ratio       :            2.00032860


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

  Last Energy change         ...   -3.3786e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5631e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4729e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9651e-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     -11.222233      -305.3725 
   1   2.0000     -11.222139      -305.3699 
   2   2.0000     -11.218599      -305.2736 
   3   2.0000     -11.217692      -305.2489 
   4   2.0000     -11.216467      -305.2156 
   5   2.0000     -11.216025      -305.2036 
   6   2.0000     -11.215250      -305.1825 
   7   2.0000     -11.215096      -305.1783 
   8   2.0000     -11.214205      -305.1540 
   9   2.0000     -11.213667      -305.1394 
  10   2.0000     -11.212661      -305.1120 
  11   2.0000     -11.212594      -305.1102 
  12   2.0000     -11.212328      -305.1030 
  13   2.0000     -11.209834      -305.0351 
  14   2.0000     -11.209720      -305.0320 
  15   2.0000     -11.208454      -304.9975 
  16   2.0000     -11.207810      -304.9800 
  17   2.0000     -11.206994      -304.9578 
  18   2.0000     -11.206594      -304.9469 
  19   2.0000     -11.206098      -304.9334 
  20   2.0000     -11.205412      -304.9148 
  21   2.0000     -11.204444      -304.8884 
  22   2.0000     -11.203539      -304.8638 
  23   2.0000     -11.203327      -304.8580 
  24   2.0000     -11.202561      -304.8372 
  25   2.0000     -11.202370      -304.8320 
  26   2.0000     -11.201521      -304.8089 
  27   2.0000     -11.200125      -304.7709 
  28   2.0000     -11.197936      -304.7113 
  29   2.0000     -11.197102      -304.6886 
  30   2.0000      -1.117379       -30.4054 
  31   2.0000      -1.117337       -30.4043 
  32   2.0000      -1.112559       -30.2743 
  33   2.0000      -1.110270       -30.2120 
  34   2.0000      -1.107361       -30.1328 
  35   2.0000      -1.100027       -29.9333 
  36   2.0000      -0.972328       -26.4584 
  37   2.0000      -0.971884       -26.4463 
  38   2.0000      -0.970233       -26.4014 
  39   2.0000      -0.968275       -26.3481 
  40   2.0000      -0.966485       -26.2994 
  41   2.0000      -0.964783       -26.2531 
  42   2.0000      -0.958681       -26.0870 
  43   2.0000      -0.958411       -26.0797 
  44   2.0000      -0.957369       -26.0513 
  45   2.0000      -0.952968       -25.9316 
  46   2.0000      -0.951563       -25.8933 
  47   2.0000      -0.944909       -25.7123 
  48   2.0000      -0.784009       -21.3340 
  49   2.0000      -0.781611       -21.2687 
  50   2.0000      -0.778848       -21.1935 
  51   2.0000      -0.778448       -21.1826 
  52   2.0000      -0.771900       -21.0045 
  53   2.0000      -0.770789       -20.9742 
  54   2.0000      -0.763985       -20.7891 
  55   2.0000      -0.762165       -20.7396 
  56   2.0000      -0.760733       -20.7006 
  57   2.0000      -0.758238       -20.6327 
  58   2.0000      -0.756420       -20.5832 
  59   2.0000      -0.754726       -20.5371 
  60   2.0000      -0.664698       -18.0873 
  61   2.0000      -0.664262       -18.0755 
  62   2.0000      -0.659587       -17.9483 
  63   2.0000      -0.656090       -17.8531 
  64   2.0000      -0.651260       -17.7217 
  65   2.0000      -0.648716       -17.6525 
  66   2.0000      -0.645962       -17.5775 
  67   2.0000      -0.642176       -17.4745 
  68   2.0000      -0.636921       -17.3315 
  69   2.0000      -0.636757       -17.3270 
  70   2.0000      -0.633014       -17.2252 
  71   2.0000      -0.632719       -17.2172 
  72   2.0000      -0.582946       -15.8628 
  73   2.0000      -0.579582       -15.7712 
  74   2.0000      -0.576104       -15.6766 
  75   2.0000      -0.574656       -15.6372 
  76   2.0000      -0.574036       -15.6203 
  77   2.0000      -0.573396       -15.6029 
  78   2.0000      -0.572158       -15.5692 
  79   2.0000      -0.566191       -15.4068 
  80   2.0000      -0.564283       -15.3549 
  81   2.0000      -0.563391       -15.3307 
  82   2.0000      -0.561134       -15.2692 
  83   2.0000      -0.558986       -15.2108 
  84   2.0000      -0.503425       -13.6989 
  85   2.0000      -0.496462       -13.5094 
  86   2.0000      -0.493037       -13.4162 
  87   2.0000      -0.491109       -13.3638 
  88   2.0000      -0.488606       -13.2956 
  89   2.0000      -0.483199       -13.1485 
  90   2.0000      -0.482305       -13.1242 
  91   2.0000      -0.482205       -13.1215 
  92   2.0000      -0.481187       -13.0938 
  93   2.0000      -0.479694       -13.0531 
  94   2.0000      -0.477295       -12.9879 
  95   2.0000      -0.473103       -12.8738 
  96   2.0000      -0.472767       -12.8647 
  97   2.0000      -0.465888       -12.6775 
  98   2.0000      -0.465429       -12.6650 
  99   2.0000      -0.463494       -12.6123 
 100   2.0000      -0.461342       -12.5537 
 101   2.0000      -0.460487       -12.5305 
 102   2.0000      -0.458842       -12.4857 
 103   2.0000      -0.456975       -12.4349 
 104   2.0000      -0.455754       -12.4017 
 105   2.0000      -0.454235       -12.3604 
 106   2.0000      -0.450242       -12.2517 
 107   2.0000      -0.447984       -12.1903 
 108   2.0000      -0.445658       -12.1270 
 109   2.0000      -0.444875       -12.1057 
 110   2.0000      -0.444131       -12.0854 
 111   2.0000      -0.439148       -11.9498 
 112   2.0000      -0.434091       -11.8122 
 113   2.0000      -0.433239       -11.7890 
 114   2.0000      -0.432003       -11.7554 
 115   2.0000      -0.430916       -11.7258 
 116   2.0000      -0.430195       -11.7062 
 117   2.0000      -0.426813       -11.6142 
 118   2.0000      -0.426274       -11.5995 
 119   2.0000      -0.424568       -11.5531 
 120   0.0000       0.103965         2.8290 
 121   0.0000       0.117368         3.1937 
 122   0.0000       0.123891         3.3713 
 123   0.0000       0.129546         3.5251 
 124   0.0000       0.134982         3.6730 
 125   0.0000       0.137862         3.7514 
 126   0.0000       0.145527         3.9600 
 127   0.0000       0.149701         4.0736 
 128   0.0000       0.153344         4.1727 
 129   0.0000       0.156592         4.2611 
 130   0.0000       0.157271         4.2795 
 131   0.0000       0.164482         4.4758 
 132   0.0000       0.165894         4.5142 
 133   0.0000       0.171429         4.6648 
 134   0.0000       0.175525         4.7763 
 135   0.0000       0.178729         4.8635 
 136   0.0000       0.180071         4.9000 
 137   0.0000       0.182803         4.9743 
 138   0.0000       0.184020         5.0074 
 139   0.0000       0.187349         5.0980 
 140   0.0000       0.190108         5.1731 
 141   0.0000       0.191479         5.2104 
 142   0.0000       0.193827         5.2743 
 143   0.0000       0.195837         5.3290 
 144   0.0000       0.198841         5.4107 
 145   0.0000       0.202487         5.5099 
 146   0.0000       0.204136         5.5548 
 147   0.0000       0.206749         5.6259 
 148   0.0000       0.207336         5.6419 
 149   0.0000       0.210358         5.7241 
 150   0.0000       0.213859         5.8194 
 151   0.0000       0.216721         5.8973 
 152   0.0000       0.222315         6.0495 
 153   0.0000       0.223424         6.0797 
 154   0.0000       0.229780         6.2526 
 155   0.0000       0.230202         6.2641 
 156   0.0000       0.233384         6.3507 
 157   0.0000       0.235942         6.4203 
 158   0.0000       0.243219         6.6183 
 159   0.0000       0.244044         6.6408 
 160   0.0000       0.246486         6.7072 
 161   0.0000       0.249882         6.7996 
 162   0.0000       0.256689         6.9849 
 163   0.0000       0.257014         6.9937 
 164   0.0000       0.262229         7.1356 
 165   0.0000       0.264805         7.2057 
 166   0.0000       0.265510         7.2249 
 167   0.0000       0.268762         7.3134 
 168   0.0000       0.274227         7.4621 
 169   0.0000       0.276080         7.5125 
 170   0.0000       0.277858         7.5609 
 171   0.0000       0.279287         7.5998 
 172   0.0000       0.280485         7.6324 
 173   0.0000       0.281861         7.6698 
 174   0.0000       0.283207         7.7064 
 175   0.0000       0.287301         7.8178 
 176   0.0000       0.289341         7.8734 
 177   0.0000       0.292119         7.9490 
 178   0.0000       0.293674         7.9913 
 179   0.0000       0.296610         8.0712 
 180   0.0000       0.297784         8.1031 
 181   0.0000       0.299007         8.1364 
 182   0.0000       0.301766         8.2115 
 183   0.0000       0.304426         8.2838 
 184   0.0000       0.305610         8.3161 
 185   0.0000       0.306375         8.3369 
 186   0.0000       0.309435         8.4201 
 187   0.0000       0.312767         8.5108 
 188   0.0000       0.315139         8.5754 
 189   0.0000       0.319221         8.6864 
 190   0.0000       0.320802         8.7295 
 191   0.0000       0.322300         8.7702 
 192   0.0000       0.324867         8.8401 
 193   0.0000       0.327661         8.9161 
 194   0.0000       0.330942         9.0054 
 195   0.0000       0.332753         9.0547 
 196   0.0000       0.337126         9.1737 
 197   0.0000       0.338944         9.2231 
 198   0.0000       0.342260         9.3134 
 199   0.0000       0.346008         9.4153 
 200   0.0000       0.348162         9.4740 
 201   0.0000       0.352526         9.5927 
 202   0.0000       0.353467         9.6183 
 203   0.0000       0.359723         9.7885 
 204   0.0000       0.361061         9.8250 
 205   0.0000       0.363920         9.9028 
 206   0.0000       0.366662         9.9774 
 207   0.0000       0.369031        10.0419 
 208   0.0000       0.373323        10.1586 
 209   0.0000       0.374135        10.1807 
 210   0.0000       0.376387        10.2420 
 211   0.0000       0.379741        10.3333 
 212   0.0000       0.384951        10.4750 
 213   0.0000       0.386615        10.5203 
 214   0.0000       0.390577        10.6281 
 215   0.0000       0.393554        10.7092 
 216   0.0000       0.395092        10.7510 
 217   0.0000       0.401594        10.9279 
 218   0.0000       0.404381        11.0038 
 219   0.0000       0.408854        11.1255 
 220   0.0000       0.412965        11.2374 
 221   0.0000       0.413483        11.2514 
 222   0.0000       0.417460        11.3597 
 223   0.0000       0.423715        11.5299 
 224   0.0000       0.428169        11.6511 
 225   0.0000       0.428799        11.6682 
 226   0.0000       0.433201        11.7880 
 227   0.0000       0.435663        11.8550 
 228   0.0000       0.438695        11.9375 
 229   0.0000       0.446407        12.1474 
 230   0.0000       0.452448        12.3117 
 231   0.0000       0.453552        12.3418 
 232   0.0000       0.462089        12.5741 
 233   0.0000       0.466946        12.7062 
 234   0.0000       0.467764        12.7285 
 235   0.0000       0.470079        12.7915 
 236   0.0000       0.473966        12.8973 
 237   0.0000       0.475258        12.9324 
 238   0.0000       0.478984        13.0338 
 239   0.0000       0.482283        13.1236 
 240   0.0000       0.489151        13.3105 
 241   0.0000       0.491454        13.3731 
 242   0.0000       0.494640        13.4598 
 243   0.0000       0.496254        13.5038 
 244   0.0000       0.499653        13.5962 
 245   0.0000       0.501852        13.6561 
 246   0.0000       0.507001        13.7962 
 247   0.0000       0.509571        13.8661 
 248   0.0000       0.515188        14.0190 
 249   0.0000       0.517155        14.0725 
 250   0.0000       0.520091        14.1524 
 251   0.0000       0.522207        14.2100 
 252   0.0000       0.524988        14.2856 
 253   0.0000       0.529559        14.4100 
 254   0.0000       0.532579        14.4922 
 255   0.0000       0.534389        14.5415 
 256   0.0000       0.537468        14.6252 
 257   0.0000       0.538279        14.6473 
 258   0.0000       0.541691        14.7402 
 259   0.0000       0.542373        14.7587 
 260   0.0000       0.550576        14.9819 
 261   0.0000       0.551010        14.9937 
 262   0.0000       0.554481        15.0882 
 263   0.0000       0.557157        15.1610 
 264   0.0000       0.559191        15.2164 
 265   0.0000       0.560214        15.2442 
 266   0.0000       0.563590        15.3361 
 267   0.0000       0.565358        15.3842 
 268   0.0000       0.566362        15.4115 
 269   0.0000       0.569471        15.4961 
 270   0.0000       0.569686        15.5019 
 271   0.0000       0.573276        15.5996 
 272   0.0000       0.575292        15.6545 
 273   0.0000       0.577735        15.7210 
 274   0.0000       0.581437        15.8217 
 275   0.0000       0.583442        15.8763 
 276   0.0000       0.584987        15.9183 
 277   0.0000       0.586781        15.9671 
 278   0.0000       0.588408        16.0114 
 279   0.0000       0.589936        16.0530 
 280   0.0000       0.591772        16.1029 
 281   0.0000       0.594664        16.1816 
 282   0.0000       0.595971        16.2172 
 283   0.0000       0.599757        16.3202 
 284   0.0000       0.601567        16.3695 
 285   0.0000       0.603045        16.4097 
 286   0.0000       0.605358        16.4726 
 287   0.0000       0.606935        16.5155 
 288   0.0000       0.609509        16.5856 
 289   0.0000       0.610940        16.6245 
 290   0.0000       0.612800        16.6751 
 291   0.0000       0.613876        16.7044 
 292   0.0000       0.616529        16.7766 
 293   0.0000       0.617753        16.8099 
 294   0.0000       0.620149        16.8751 
 295   0.0000       0.622789        16.9469 
 296   0.0000       0.626422        17.0458 
 297   0.0000       0.628000        17.0887 
 298   0.0000       0.629397        17.1268 
 299   0.0000       0.631000        17.1704 
 300   0.0000       0.634591        17.2681 
 301   0.0000       0.635083        17.2815 
 302   0.0000       0.639280        17.3957 
 303   0.0000       0.639725        17.4078 
 304   0.0000       0.641851        17.4656 
 305   0.0000       0.643749        17.5173 
 306   0.0000       0.647709        17.6251 
 307   0.0000       0.649254        17.6671 
 308   0.0000       0.652261        17.7489 
 309   0.0000       0.653771        17.7900 
 310   0.0000       0.655037        17.8245 
 311   0.0000       0.658728        17.9249 
 312   0.0000       0.662521        18.0281 
 313   0.0000       0.666193        18.1280 
 314   0.0000       0.666866        18.1463 
 315   0.0000       0.667728        18.1698 
 316   0.0000       0.673437        18.3252 
 317   0.0000       0.675427        18.3793 
 318   0.0000       0.678751        18.4698 
 319   0.0000       0.682629        18.5753 
 320   0.0000       0.684142        18.6164 
 321   0.0000       0.687475        18.7071 
 322   0.0000       0.690754        18.7964 
 323   0.0000       0.693915        18.8824 
 324   0.0000       0.696920        18.9642 
 325   0.0000       0.697908        18.9910 
 326   0.0000       0.704140        19.1606 
 327   0.0000       0.705950        19.2099 
 328   0.0000       0.709207        19.2985 
 329   0.0000       0.713059        19.4033 
 330   0.0000       0.715647        19.4737 
 331   0.0000       0.718460        19.5503 
 332   0.0000       0.720345        19.6016 
 333   0.0000       0.722234        19.6530 
 334   0.0000       0.724767        19.7219 
 335   0.0000       0.726949        19.7813 
 336   0.0000       0.729767        19.8580 
 337   0.0000       0.733455        19.9583 
 338   0.0000       0.734318        19.9818 
 339   0.0000       0.735214        20.0062 
 340   0.0000       0.737406        20.0658 
 341   0.0000       0.740298        20.1445 
 342   0.0000       0.743575        20.2337 
 343   0.0000       0.745519        20.2866 
 344   0.0000       0.748957        20.3801 
 345   0.0000       0.751845        20.4588 
 346   0.0000       0.754314        20.5259 
 347   0.0000       0.757760        20.6197 
 348   0.0000       0.762483        20.7482 
 349   0.0000       0.767795        20.8928 
 350   0.0000       0.768204        20.9039 
 351   0.0000       0.775371        21.0989 
 352   0.0000       0.781263        21.2593 
 353   0.0000       0.783593        21.3226 
 354   0.0000       0.791164        21.5287 
 355   0.0000       0.796389        21.6708 
 356   0.0000       0.798639        21.7321 
 357   0.0000       0.805520        21.9193 
 358   0.0000       0.806452        21.9447 
 359   0.0000       0.817193        22.2369 
 360   0.0000       0.821938        22.3661 
 361   0.0000       0.832139        22.6437 
 362   0.0000       0.836461        22.7613 
 363   0.0000       0.838528        22.8175 
 364   0.0000       0.842296        22.9200 
 365   0.0000       0.846602        23.0372 
 366   0.0000       0.851951        23.1828 
 367   0.0000       0.857267        23.3274 
 368   0.0000       0.857821        23.3425 
 369   0.0000       0.861475        23.4419 
 370   0.0000       0.865948        23.5636 
 371   0.0000       0.871765        23.7219 
 372   0.0000       0.873984        23.7823 
 373   0.0000       0.877551        23.8794 
 374   0.0000       0.880070        23.9479 
 375   0.0000       0.883468        24.0404 
 376   0.0000       0.885893        24.1064 
 377   0.0000       0.890135        24.2218 
 378   0.0000       0.893384        24.3102 
 379   0.0000       0.900730        24.5101 
 380   0.0000       0.902852        24.5679 
 381   0.0000       0.908340        24.7172 
 382   0.0000       0.911031        24.7904 
 383   0.0000       0.917771        24.9738 
 384   0.0000       0.920868        25.0581 
 385   0.0000       0.926587        25.2137 
 386   0.0000       0.931133        25.3374 
 387   0.0000       0.942385        25.6436 
 388   0.0000       0.947337        25.7783 
 389   0.0000       0.949501        25.8372 
 390   0.0000       0.968717        26.3601 
 391   0.0000       0.976166        26.5628 
 392   0.0000       0.980670        26.6854 
 393   0.0000       0.992545        27.0085 
 394   0.0000       1.010475        27.4964 
 395   0.0000       1.016517        27.6608 
 396   0.0000       1.031982        28.0817 
 397   0.0000       1.049924        28.5699 
 398   0.0000       1.054898        28.7052 
 399   0.0000       1.060407        28.8551 
 400   0.0000       1.066957        29.0334 
 401   0.0000       1.068770        29.0827 
 402   0.0000       1.071578        29.1591 
 403   0.0000       1.075619        29.2691 
 404   0.0000       1.080473        29.4012 
 405   0.0000       1.085193        29.5296 
 406   0.0000       1.088637        29.6233 
 407   0.0000       1.091632        29.7048 
 408   0.0000       1.094777        29.7904 
 409   0.0000       1.100039        29.9336 
 410   0.0000       1.104987        30.0682 
 411   0.0000       1.110995        30.2317 
 412   0.0000       1.112677        30.2775 
 413   0.0000       1.116455        30.3803 
 414   0.0000       1.123085        30.5607 
 415   0.0000       1.126654        30.6578 
 416   0.0000       1.129061        30.7233 
 417   0.0000       1.129993        30.7487 
 418   0.0000       1.133602        30.8469 
 419   0.0000       1.142255        31.0823 
 420   0.0000       1.143765        31.1234 
 421   0.0000       1.147530        31.2259 
 422   0.0000       1.149814        31.2880 
 423   0.0000       1.150475        31.3060 
 424   0.0000       1.156514        31.4703 
 425   0.0000       1.159990        31.5649 
 426   0.0000       1.161452        31.6047 
 427   0.0000       1.164433        31.6858 
 428   0.0000       1.172379        31.9021 
 429   0.0000       1.178433        32.0668 
 430   0.0000       1.179480        32.0953 
 431   0.0000       1.180720        32.1290 
 432   0.0000       1.181820        32.1590 
 433   0.0000       1.187346        32.3093 
 434   0.0000       1.192638        32.4533 
 435   0.0000       1.196030        32.5456 
 436   0.0000       1.196306        32.5531 
 437   0.0000       1.201107        32.6838 
 438   0.0000       1.204809        32.7845 
 439   0.0000       1.206368        32.8269 
 440   0.0000       1.210510        32.9396 
 441   0.0000       1.214084        33.0369 
 442   0.0000       1.217025        33.1169 
 443   0.0000       1.222050        33.2537 
 444   0.0000       1.224476        33.3197 
 445   0.0000       1.227206        33.3940 
 446   0.0000       1.231607        33.5137 
 447   0.0000       1.232241        33.5310 
 448   0.0000       1.241357        33.7790 
 449   0.0000       1.245971        33.9046 
 450   0.0000       1.249449        33.9992 
 451   0.0000       1.250412        34.0254 
 452   0.0000       1.265217        34.4283 
 453   0.0000       1.268426        34.5156 
 454   0.0000       1.271749        34.6061 
 455   0.0000       1.272980        34.6396 
 456   0.0000       1.277257        34.7559 
 457   0.0000       1.285222        34.9727 
 458   0.0000       1.287146        35.0250 
 459   0.0000       1.292248        35.1639 
 460   0.0000       1.294924        35.2367 
 461   0.0000       1.296798        35.2877 
 462   0.0000       1.302009        35.4295 
 463   0.0000       1.304458        35.4961 
 464   0.0000       1.308194        35.5978 
 465   0.0000       1.309708        35.6390 
 466   0.0000       1.310011        35.6472 
 467   0.0000       1.315034        35.7839 
 468   0.0000       1.319465        35.9045 
 469   0.0000       1.323963        36.0269 
 470   0.0000       1.325362        36.0649 
 471   0.0000       1.327548        36.1244 
 472   0.0000       1.330022        36.1917 
 473   0.0000       1.330983        36.2179 
 474   0.0000       1.334268        36.3073 
 475   0.0000       1.338668        36.4270 
 476   0.0000       1.347658        36.6716 
 477   0.0000       1.351031        36.7634 
 478   0.0000       1.354105        36.8471 
 479   0.0000       1.359368        36.9903 
 480   0.0000       1.361719        37.0542 
 481   0.0000       1.366999        37.1979 
 482   0.0000       1.373545        37.3760 
 483   0.0000       1.377393        37.4808 
 484   0.0000       1.382142        37.6100 
 485   0.0000       1.385964        37.7140 
 486   0.0000       1.386956        37.7410 
 487   0.0000       1.393077        37.9075 
 488   0.0000       1.396358        37.9968 
 489   0.0000       1.399285        38.0765 
 490   0.0000       1.401942        38.1488 
 491   0.0000       1.405465        38.2446 
 492   0.0000       1.408757        38.3342 
 493   0.0000       1.410123        38.3714 
 494   0.0000       1.411060        38.3969 
 495   0.0000       1.414678        38.4953 
 496   0.0000       1.416463        38.5439 
 497   0.0000       1.417158        38.5628 
 498   0.0000       1.420166        38.6447 
 499   0.0000       1.424146        38.7530 
 500   0.0000       1.430864        38.9358 
 501   0.0000       1.432425        38.9783 
 502   0.0000       1.433957        39.0200 
 503   0.0000       1.435737        39.0684 
 504   0.0000       1.439301        39.1654 
 505   0.0000       1.443122        39.2694 
 506   0.0000       1.445745        39.3407 
 507   0.0000       1.454075        39.5674 
 508   0.0000       1.456063        39.6215 
 509   0.0000       1.461319        39.7645 
 510   0.0000       1.465629        39.8818 
 511   0.0000       1.472958        40.0812 
 512   0.0000       1.475950        40.1626 
 513   0.0000       1.483115        40.3576 
 514   0.0000       1.491304        40.5804 
 515   0.0000       1.496807        40.7302 
 516   0.0000       1.498576        40.7783 
 517   0.0000       1.512255        41.1506 
 518   0.0000       1.519616        41.3509 
 519   0.0000       1.522591        41.4318 
 520   0.0000       1.532712        41.7072 
 521   0.0000       1.542597        41.9762 
 522   0.0000       1.558366        42.4053 
 523   0.0000       1.564019        42.5591 
 524   0.0000       1.568864        42.6910 
 525   0.0000       1.579576        42.9825 
 526   0.0000       1.583165        43.0801 
 527   0.0000       1.587519        43.1986 
 528   0.0000       1.602263        43.5998 
 529   0.0000       1.615273        43.9538 
 530   0.0000       1.625129        44.2220 
 531   0.0000       1.640485        44.6399 
 532   0.0000       1.641741        44.6740 
 533   0.0000       1.655231        45.0411 
 534   0.0000       1.659430        45.1554 
 535   0.0000       1.668449        45.4008 
 536   0.0000       1.672660        45.5154 
 537   0.0000       1.679320        45.6966 
 538   0.0000       1.693094        46.0714 
 539   0.0000       1.706387        46.4331 
 540   0.0000       1.744352        47.4662 
 541   0.0000       1.750926        47.6451 
 542   0.0000       1.755898        47.7804 
 543   0.0000       1.768396        48.1205 
 544   0.0000       1.775665        48.3183 
 545   0.0000       1.781728        48.4833 
 546   0.0000       1.791653        48.7534 
 547   0.0000       1.793552        48.8050 
 548   0.0000       1.807697        49.1899 
 549   0.0000       1.817991        49.4701 
 550   0.0000       1.819074        49.4995 
 551   0.0000       1.821215        49.5578 
 552   0.0000       1.827766        49.7360 
 553   0.0000       1.830117        49.8000 
 554   0.0000       1.833746        49.8988 
 555   0.0000       1.836567        49.9755 
 556   0.0000       1.837964        50.0135 
 557   0.0000       1.841336        50.1053 
 558   0.0000       1.844543        50.1926 
 559   0.0000       1.849172        50.3185 
 560   0.0000       1.851528        50.3826 
 561   0.0000       1.859365        50.5959 
 562   0.0000       1.865262        50.7563 
 563   0.0000       1.873370        50.9770 
 564   0.0000       1.879181        51.1351 
 565   0.0000       1.881625        51.2016 
 566   0.0000       1.885298        51.3016 
 567   0.0000       1.888781        51.3964 
 568   0.0000       1.898226        51.6533 
 569   0.0000       1.902719        51.7756 
 570   0.0000       1.908097        51.9220 
 571   0.0000       1.909997        51.9737 
 572   0.0000       1.912347        52.0376 
 573   0.0000       1.913038        52.0564 
 574   0.0000       1.914051        52.0840 
 575   0.0000       1.918387        52.2020 
 576   0.0000       1.922017        52.3007 
 577   0.0000       1.924250        52.3615 
 578   0.0000       1.925113        52.3850 
 579   0.0000       1.930380        52.5283 
 580   0.0000       1.931945        52.5709 
 581   0.0000       1.935833        52.6767 
 582   0.0000       1.939385        52.7734 
 583   0.0000       1.942715        52.8640 
 584   0.0000       1.944466        52.9116 
 585   0.0000       1.947502        52.9942 
 586   0.0000       1.950632        53.0794 
 587   0.0000       1.954306        53.1794 
 588   0.0000       1.956760        53.2461 
 589   0.0000       1.966627        53.5146 
 590   0.0000       1.969391        53.5899 
 591   0.0000       1.973455        53.7004 
 592   0.0000       1.974855        53.7385 
 593   0.0000       1.978008        53.8243 
 594   0.0000       1.984281        53.9950 
 595   0.0000       1.984383        53.9978 
 596   0.0000       1.993001        54.2323 
 597   0.0000       1.996595        54.3301 
 598   0.0000       2.005677        54.5772 
 599   0.0000       2.013841        54.7994 
 600   0.0000       2.017224        54.8915 
 601   0.0000       2.021114        54.9973 
 602   0.0000       2.025896        55.1274 
 603   0.0000       2.029633        55.2291 
 604   0.0000       2.030317        55.2477 
 605   0.0000       2.032065        55.2953 
 606   0.0000       2.040236        55.5177 
 607   0.0000       2.042246        55.5723 
 608   0.0000       2.047323        55.7105 
 609   0.0000       2.050370        55.7934 
 610   0.0000       2.053477        55.8779 
 611   0.0000       2.059143        56.0321 
 612   0.0000       2.061516        56.0967 
 613   0.0000       2.062245        56.1165 
 614   0.0000       2.067747        56.2663 
 615   0.0000       2.073239        56.4157 
 616   0.0000       2.074856        56.4597 
 617   0.0000       2.077736        56.5381 
 618   0.0000       2.083036        56.6823 
 619   0.0000       2.086689        56.7817 
 620   0.0000       2.088420        56.8288 
 621   0.0000       2.091316        56.9076 
 622   0.0000       2.096325        57.0439 
 623   0.0000       2.098029        57.0903 
 624   0.0000       2.098826        57.1120 
 625   0.0000       2.101400        57.1820 
 626   0.0000       2.104120        57.2560 
 627   0.0000       2.112203        57.4760 
 628   0.0000       2.113569        57.5131 
 629   0.0000       2.115436        57.5640 
 630   0.0000       2.116343        57.5886 
 631   0.0000       2.120339        57.6973 
 632   0.0000       2.123806        57.7917 
 633   0.0000       2.124748        57.8173 
 634   0.0000       2.127317        57.8872 
 635   0.0000       2.128201        57.9113 
 636   0.0000       2.130682        57.9788 
 637   0.0000       2.136655        58.1413 
 638   0.0000       2.138744        58.1982 
 639   0.0000       2.141413        58.2708 
 640   0.0000       2.144659        58.3591 
 641   0.0000       2.148099        58.4528 
 642   0.0000       2.151630        58.5488 
 643   0.0000       2.154701        58.6324 
 644   0.0000       2.160398        58.7874 
 645   0.0000       2.164121        58.8887 
 646   0.0000       2.172259        59.1102 
 647   0.0000       2.175905        59.2094 
 648   0.0000       2.177740        59.2593 
 649   0.0000       2.185738        59.4770 
 650   0.0000       2.187231        59.5176 
 651   0.0000       2.189727        59.5855 
 652   0.0000       2.192542        59.6621 
 653   0.0000       2.206014        60.0287 
 654   0.0000       2.210345        60.1465 
 655   0.0000       2.217519        60.3418 
 656   0.0000       2.222295        60.4717 
 657   0.0000       2.230540        60.6961 
 658   0.0000       2.233822        60.7854 
 659   0.0000       2.237239        60.8784 
 660   0.0000       2.242828        61.0304 
 661   0.0000       2.246605        61.1332 
 662   0.0000       2.249625        61.2154 
 663   0.0000       2.253046        61.3085 
 664   0.0000       2.255466        61.3743 
 665   0.0000       2.257759        61.4367 
 666   0.0000       2.260420        61.5092 
 667   0.0000       2.266624        61.6780 
 668   0.0000       2.268013        61.7158 
 669   0.0000       2.270941        61.7954 
 670   0.0000       2.272150        61.8283 
 671   0.0000       2.275335        61.9150 
 672   0.0000       2.278920        62.0126 
 673   0.0000       2.282845        62.1194 
 674   0.0000       2.284869        62.1744 
 675   0.0000       2.288460        62.2722 
 676   0.0000       2.290816        62.3363 
 677   0.0000       2.293378        62.4060 
 678   0.0000       2.294943        62.4486 
 679   0.0000       2.298540        62.5464 
 680   0.0000       2.302083        62.6429 
 681   0.0000       2.306618        62.7663 
 682   0.0000       2.307784        62.7980 
 683   0.0000       2.311561        62.9008 
 684   0.0000       2.317329        63.0577 
 685   0.0000       2.320982        63.1571 
 686   0.0000       2.323990        63.2390 
 687   0.0000       2.325596        63.2827 
 688   0.0000       2.332825        63.4794 
 689   0.0000       2.342249        63.7358 
 690   0.0000       2.345223        63.8168 
 691   0.0000       2.347300        63.8733 
 692   0.0000       2.363467        64.3132 
 693   0.0000       2.370141        64.4948 
 694   0.0000       2.374167        64.6044 
 695   0.0000       2.383818        64.8670 
 696   0.0000       2.387442        64.9656 
 697   0.0000       2.399753        65.3006 
 698   0.0000       2.412012        65.6342 
 699   0.0000       2.426095        66.0174 
 700   0.0000       2.429549        66.1114 
 701   0.0000       2.431696        66.1698 
 702   0.0000       2.441505        66.4367 
 703   0.0000       2.445458        66.5443 
 704   0.0000       2.450516        66.6819 
 705   0.0000       2.471274        67.2468 
 706   0.0000       2.479118        67.4602 
 707   0.0000       2.482734        67.5586 
 708   0.0000       2.488317        67.7105 
 709   0.0000       2.492543        67.8255 
 710   0.0000       2.507875        68.2428 
 711   0.0000       2.511114        68.3309 
 712   0.0000       2.513187        68.3873 
 713   0.0000       2.524892        68.7058 
 714   0.0000       2.532074        68.9012 
 715   0.0000       2.533533        68.9409 
 716   0.0000       2.538140        69.0663 
 717   0.0000       2.555670        69.5433 
 718   0.0000       2.558668        69.6249 
 719   0.0000       2.566591        69.8405 
 720   0.0000       2.570209        69.9389 
 721   0.0000       2.575196        70.0746 
 722   0.0000       2.576687        70.1152 
 723   0.0000       2.579506        70.1919 
 724   0.0000       2.584846        70.3372 
 725   0.0000       2.587550        70.4108 
 726   0.0000       2.592078        70.5340 
 727   0.0000       2.592563        70.5472 
 728   0.0000       2.594942        70.6120 
 729   0.0000       2.604097        70.8611 
 730   0.0000       2.613522        71.1176 
 731   0.0000       2.615364        71.1677 
 732   0.0000       2.616930        71.2103 
 733   0.0000       2.623415        71.3868 
 734   0.0000       2.627243        71.4909 
 735   0.0000       2.629265        71.5459 
 736   0.0000       2.632065        71.6221 
 737   0.0000       2.635178        71.7068 
 738   0.0000       2.640162        71.8425 
 739   0.0000       2.649238        72.0894 
 740   0.0000       2.653765        72.2126 
 741   0.0000       2.657807        72.3226 
 742   0.0000       2.670077        72.6565 
 743   0.0000       2.676338        72.8269 
 744   0.0000       2.678554        72.8872 
 745   0.0000       2.690349        73.2081 
 746   0.0000       2.691439        73.2378 
 747   0.0000       2.700460        73.4832 
 748   0.0000       2.702795        73.5468 
 749   0.0000       2.704583        73.5954 
 750   0.0000       2.714698        73.8707 
 751   0.0000       2.719209        73.9934 
 752   0.0000       2.728329        74.2416 
 753   0.0000       2.730926        74.3123 
 754   0.0000       2.735144        74.4271 
 755   0.0000       2.738375        74.5150 
 756   0.0000       2.742517        74.6277 
 757   0.0000       2.751166        74.8630 
 758   0.0000       2.751711        74.8779 
 759   0.0000       2.753404        74.9239 
 760   0.0000       2.758672        75.0673 
 761   0.0000       2.762274        75.1653 
 762   0.0000       2.765114        75.2426 
 763   0.0000       2.769037        75.3493 
 764   0.0000       2.774837        75.5072 
 765   0.0000       2.775279        75.5192 
 766   0.0000       2.782305        75.7104 
 767   0.0000       2.786531        75.8254 
 768   0.0000       2.788067        75.8672 
 769   0.0000       2.796471        76.0958 
 770   0.0000       2.797392        76.1209 
 771   0.0000       2.798300        76.1456 
 772   0.0000       2.803592        76.2896 
 773   0.0000       2.804337        76.3099 
 774   0.0000       2.809673        76.4551 
 775   0.0000       2.816854        76.6505 
 776   0.0000       2.821100        76.7660 
 777   0.0000       2.821797        76.7850 
 778   0.0000       2.827036        76.9275 
 779   0.0000       2.830530        77.0226 
 780   0.0000       2.831971        77.0619 
 781   0.0000       2.835824        77.1667 
 782   0.0000       2.840107        77.2832 
 783   0.0000       2.841533        77.3220 
 784   0.0000       2.843360        77.3717 
 785   0.0000       2.854117        77.6645 
 786   0.0000       2.856257        77.7227 
 787   0.0000       2.861127        77.8552 
 788   0.0000       2.864496        77.9469 
 789   0.0000       2.866254        77.9947 
 790   0.0000       2.869426        78.0811 
 791   0.0000       2.872784        78.1724 
 792   0.0000       2.875140        78.2365 
 793   0.0000       2.877176        78.2919 
 794   0.0000       2.882772        78.4442 
 795   0.0000       2.885176        78.5096 
 796   0.0000       2.886572        78.5476 
 797   0.0000       2.889766        78.6345 
 798   0.0000       2.893365        78.7325 
 799   0.0000       2.894970        78.7761 
 800   0.0000       2.902694        78.9863 
 801   0.0000       2.905421        79.0605 
 802   0.0000       2.906587        79.0922 
 803   0.0000       2.910505        79.1989 
 804   0.0000       2.916853        79.3716 
 805   0.0000       2.918268        79.4101 
 806   0.0000       2.927858        79.6711 
 807   0.0000       2.930828        79.7519 
 808   0.0000       2.932676        79.8022 
 809   0.0000       2.934757        79.8588 
 810   0.0000       2.937179        79.9247 
 811   0.0000       2.943449        80.0953 
 812   0.0000       2.946308        80.1731 
 813   0.0000       2.949519        80.2605 
 814   0.0000       2.952099        80.3307 
 815   0.0000       2.962814        80.6223 
 816   0.0000       2.965098        80.6844 
 817   0.0000       2.968424        80.7749 
 818   0.0000       2.972832        80.8949 
 819   0.0000       2.977500        81.0219 
 820   0.0000       2.985726        81.2457 
 821   0.0000       2.987653        81.2982 
 822   0.0000       2.993483        81.4568 
 823   0.0000       3.002046        81.6898 
 824   0.0000       3.006763        81.8182 
 825   0.0000       3.007638        81.8420 
 826   0.0000       3.013297        81.9960 
 827   0.0000       3.016269        82.0768 
 828   0.0000       3.021082        82.2078 
 829   0.0000       3.025946        82.3402 
 830   0.0000       3.028048        82.3974 
 831   0.0000       3.032666        82.5230 
 832   0.0000       3.035116        82.5897 
 833   0.0000       3.037765        82.6618 
 834   0.0000       3.039647        82.7130 
 835   0.0000       3.044150        82.8355 
 836   0.0000       3.054295        83.1116 
 837   0.0000       3.058028        83.2132 
 838   0.0000       3.060837        83.2896 
 839   0.0000       3.065287        83.4107 
 840   0.0000       3.074691        83.6666 
 841   0.0000       3.080213        83.8169 
 842   0.0000       3.085106        83.9500 
 843   0.0000       3.089083        84.0582 
 844   0.0000       3.091908        84.1351 
 845   0.0000       3.095297        84.2273 
 846   0.0000       3.101473        84.3954 
 847   0.0000       3.101817        84.4047 
 848   0.0000       3.104402        84.4751 
 849   0.0000       3.110727        84.6472 
 850   0.0000       3.113339        84.7183 
 851   0.0000       3.118586        84.8611 
 852   0.0000       3.123070        84.9831 
 853   0.0000       3.129926        85.1696 
 854   0.0000       3.133689        85.2720 
 855   0.0000       3.140721        85.4634 
 856   0.0000       3.148291        85.6694 
 857   0.0000       3.155555        85.8670 
 858   0.0000       3.164861        86.1202 
 859   0.0000       3.169977        86.2595 
 860   0.0000       3.173513        86.3557 
 861   0.0000       3.175856        86.4194 
 862   0.0000       3.183711        86.6332 
 863   0.0000       3.185281        86.6759 
 864   0.0000       3.188345        86.7593 
 865   0.0000       3.198576        87.0377 
 866   0.0000       3.199289        87.0571 
 867   0.0000       3.207181        87.2718 
 868   0.0000       3.210870        87.3722 
 869   0.0000       3.216708        87.5311 
 870   0.0000       3.219027        87.5942 
 871   0.0000       3.223010        87.7026 
 872   0.0000       3.224640        87.7469 
 873   0.0000       3.245413        88.3122 
 874   0.0000       3.249980        88.4364 
 875   0.0000       3.254310        88.5543 
 876   0.0000       3.255997        88.6002 
 877   0.0000       3.256468        88.6130 
 878   0.0000       3.261400        88.7472 
 879   0.0000       3.269052        88.9554 
 880   0.0000       3.271400        89.0193 
 881   0.0000       3.276195        89.1498 
 882   0.0000       3.278362        89.2088 
 883   0.0000       3.284001        89.3622 
 884   0.0000       3.291572        89.5682 
 885   0.0000       3.296111        89.6917 
 886   0.0000       3.309394        90.0532 
 887   0.0000       3.311212        90.1027 
 888   0.0000       3.312007        90.1243 
 889   0.0000       3.314574        90.1941 
 890   0.0000       3.320251        90.3486 
 891   0.0000       3.325007        90.4780 
 892   0.0000       3.325841        90.5007 
 893   0.0000       3.328588        90.5755 
 894   0.0000       3.333576        90.7112 
 895   0.0000       3.334258        90.7298 
 896   0.0000       3.336709        90.7965 
 897   0.0000       3.346266        91.0565 
 898   0.0000       3.348548        91.1186 
 899   0.0000       3.352802        91.2344 
 900   0.0000       3.353548        91.2547 
 901   0.0000       3.353912        91.2646 
 902   0.0000       3.358782        91.3971 
 903   0.0000       3.361600        91.4738 
 904   0.0000       3.365757        91.5869 
 905   0.0000       3.368855        91.6712 
 906   0.0000       3.370480        91.7154 
 907   0.0000       3.375002        91.8385 
 908   0.0000       3.376585        91.8815 
 909   0.0000       3.383249        92.0629 
 910   0.0000       3.385763        92.1313 
 911   0.0000       3.387214        92.1708 
 912   0.0000       3.391431        92.2855 
 913   0.0000       3.392625        92.3180 
 914   0.0000       3.393737        92.3483 
 915   0.0000       3.394978        92.3821 
 916   0.0000       3.399282        92.4992 
 917   0.0000       3.400778        92.5399 
 918   0.0000       3.407728        92.7290 
 919   0.0000       3.408107        92.7393 
 920   0.0000       3.414840        92.9225 
 921   0.0000       3.418403        93.0195 
 922   0.0000       3.423458        93.1570 
 923   0.0000       3.424432        93.1835 
 924   0.0000       3.429841        93.3307 
 925   0.0000       3.435731        93.4910 
 926   0.0000       3.436885        93.5224 
 927   0.0000       3.438050        93.5541 
 928   0.0000       3.453235        93.9673 
 929   0.0000       3.458975        94.1235 
 930   0.0000       3.459569        94.1397 
 931   0.0000       3.462249        94.2126 
 932   0.0000       3.467885        94.3659 
 933   0.0000       3.471290        94.4586 
 934   0.0000       3.477429        94.6256 
 935   0.0000       3.481406        94.7339 
 936   0.0000       3.485850        94.8548 
 937   0.0000       3.488612        94.9300 
 938   0.0000       3.492191        95.0273 
 939   0.0000       3.494726        95.0963 
 940   0.0000       3.503577        95.3372 
 941   0.0000       3.513258        95.6006 
 942   0.0000       3.516077        95.6773 
 943   0.0000       3.525174        95.9249 
 944   0.0000       3.529189        96.0341 
 945   0.0000       3.531823        96.1058 
 946   0.0000       3.533736        96.1579 
 947   0.0000       3.538770        96.2948 
 948   0.0000       3.542138        96.3865 
 949   0.0000       3.553900        96.7065 
 950   0.0000       3.556997        96.7908 
 951   0.0000       3.559256        96.8523 
 952   0.0000       3.561228        96.9059 
 953   0.0000       3.563587        96.9701 
 954   0.0000       3.568752        97.1107 
 955   0.0000       3.571407        97.1829 
 956   0.0000       3.577467        97.3478 
 957   0.0000       3.585309        97.5612 
 958   0.0000       3.585502        97.5665 
 959   0.0000       3.589119        97.6649 
 960   0.0000       3.589735        97.6817 
 961   0.0000       3.596881        97.8761 
 962   0.0000       3.598656        97.9244 
 963   0.0000       3.600271        97.9684 
 964   0.0000       3.603060        98.0442 
 965   0.0000       3.604139        98.0736 
 966   0.0000       3.605124        98.1004 
 967   0.0000       3.612484        98.3007 
 968   0.0000       3.615900        98.3936 
 969   0.0000       3.620563        98.5205 
 970   0.0000       3.625206        98.6469 
 971   0.0000       3.627594        98.7119 
 972   0.0000       3.628501        98.7365 
 973   0.0000       3.631292        98.8125 
 974   0.0000       3.633668        98.8771 
 975   0.0000       3.637824        98.9902 
 976   0.0000       3.642310        99.1123 
 977   0.0000       3.645126        99.1889 
 978   0.0000       3.649080        99.2965 
 979   0.0000       3.651453        99.3611 
 980   0.0000       3.653583        99.4190 
 981   0.0000       3.655693        99.4765 
 982   0.0000       3.658363        99.5491 
 983   0.0000       3.663251        99.6821 
 984   0.0000       3.666588        99.7729 
 985   0.0000       3.668883        99.8354 
 986   0.0000       3.671382        99.9034 
 987   0.0000       3.674747        99.9949 
 988   0.0000       3.679716       100.1302 
 989   0.0000       3.681770       100.1861 
 990   0.0000       3.685006       100.2741 
 991   0.0000       3.688907       100.3803 
 992   0.0000       3.692111       100.4674 
 993   0.0000       3.696011       100.5736 
 994   0.0000       3.701485       100.7225 
 995   0.0000       3.710374       100.9644 
 996   0.0000       3.715405       101.1013 
 997   0.0000       3.718024       101.1726 
 998   0.0000       3.730121       101.5018 
 999   0.0000       3.733659       101.5980 
 1000   0.0000       3.738882       101.7402 
 1001   0.0000       3.743040       101.8533 
 1002   0.0000       3.746147       101.9378 
 1003   0.0000       3.747356       101.9708 
 1004   0.0000       3.752691       102.1159 
 1005   0.0000       3.754257       102.1585 
 1006   0.0000       3.759409       102.2987 
 1007   0.0000       3.767477       102.5183 
 1008   0.0000       3.772457       102.6538 
 1009   0.0000       3.780512       102.8729 
 1010   0.0000       3.781824       102.9087 
 1011   0.0000       3.784441       102.9799 
 1012   0.0000       3.792741       103.2057 
 1013   0.0000       3.794409       103.2511 
 1014   0.0000       3.798446       103.3610 
 1015   0.0000       3.799979       103.4027 
 1016   0.0000       3.804573       103.5277 
 1017   0.0000       3.810698       103.6944 
 1018   0.0000       3.815213       103.8172 
 1019   0.0000       3.818261       103.9002 
 1020   0.0000       3.819943       103.9459 
 1021   0.0000       3.825195       104.0889 
 1022   0.0000       3.827868       104.1616 
 1023   0.0000       3.829698       104.2114 
 1024   0.0000       3.832188       104.2791 
 1025   0.0000       3.839493       104.4779 
 1026   0.0000       3.841742       104.5391 
 1027   0.0000       3.845705       104.6470 
 1028   0.0000       3.853571       104.8610 
 1029   0.0000       3.855566       104.9153 
 1030   0.0000       3.858486       104.9947 
 1031   0.0000       3.866606       105.2157 
 1032   0.0000       3.872905       105.3871 
 1033   0.0000       3.876129       105.4748 
 1034   0.0000       3.878071       105.5277 
 1035   0.0000       3.881003       105.6075 
 1036   0.0000       3.886901       105.7679 
 1037   0.0000       3.901567       106.1670 
 1038   0.0000       3.902988       106.2057 
 1039   0.0000       3.907710       106.3342 
 1040   0.0000       3.913310       106.4866 
 1041   0.0000       3.920380       106.6790 
 1042   0.0000       3.925057       106.8062 
 1043   0.0000       3.929826       106.9360 
 1044   0.0000       3.936849       107.1271 
 1045   0.0000       3.938380       107.1688 
 1046   0.0000       3.952688       107.5581 
 1047   0.0000       3.954969       107.6202 
 1048   0.0000       3.965003       107.8932 
 1049   0.0000       3.971089       108.0588 
 1050   0.0000       3.988024       108.5197 
 1051   0.0000       3.997307       108.7723 
 1052   0.0000       3.997782       108.7852 
 1053   0.0000       4.004065       108.9562 
 1054   0.0000       4.010857       109.1410 
 1055   0.0000       4.017588       109.3241 
 1056   0.0000       4.020188       109.3949 
 1057   0.0000       4.022227       109.4504 
 1058   0.0000       4.033907       109.7682 
 1059   0.0000       4.041444       109.9733 
 1060   0.0000       4.045668       110.0882 
 1061   0.0000       4.051418       110.2447 
 1062   0.0000       4.059028       110.4518 
 1063   0.0000       4.066803       110.6633 
 1064   0.0000       4.072096       110.8074 
 1065   0.0000       4.078831       110.9906 
 1066   0.0000       4.080672       111.0407 
 1067   0.0000       4.089487       111.2806 
 1068   0.0000       4.097236       111.4915 
 1069   0.0000       4.098611       111.5289 
 1070   0.0000       4.106476       111.7429 
 1071   0.0000       4.108485       111.7976 
 1072   0.0000       4.116949       112.0279 
 1073   0.0000       4.142569       112.7250 
 1074   0.0000       4.148638       112.8902 
 1075   0.0000       4.153809       113.0309 
 1076   0.0000       4.161774       113.2476 
 1077   0.0000       4.165645       113.3530 
 1078   0.0000       4.169887       113.4684 
 1079   0.0000       4.173137       113.5568 
 1080   0.0000       4.181230       113.7770 
 1081   0.0000       4.182035       113.7990 
 1082   0.0000       4.190772       114.0367 
 1083   0.0000       4.192106       114.0730 
 1084   0.0000       4.194777       114.1457 
 1085   0.0000       4.196988       114.2059 
 1086   0.0000       4.198579       114.2491 
 1087   0.0000       4.201765       114.3358 
 1088   0.0000       4.205965       114.4501 
 1089   0.0000       4.206854       114.4743 
 1090   0.0000       4.209834       114.5554 
 1091   0.0000       4.211929       114.6124 
 1092   0.0000       4.215657       114.7139 
 1093   0.0000       4.219578       114.8206 
 1094   0.0000       4.225563       114.9834 
 1095   0.0000       4.230005       115.1043 
 1096   0.0000       4.237151       115.2988 
 1097   0.0000       4.247781       115.5880 
 1098   0.0000       4.249868       115.6448 
 1099   0.0000       4.255315       115.7930 
 1100   0.0000       4.258647       115.8837 
 1101   0.0000       4.262129       115.9784 
 1102   0.0000       4.263564       116.0175 
 1103   0.0000       4.268535       116.1527 
 1104   0.0000       4.277919       116.4081 
 1105   0.0000       4.281018       116.4924 
 1106   0.0000       4.289642       116.7271 
 1107   0.0000       4.295157       116.8772 
 1108   0.0000       4.302045       117.0646 
 1109   0.0000       4.305141       117.1489 
 1110   0.0000       4.315162       117.4215 
 1111   0.0000       4.321372       117.5905 
 1112   0.0000       4.324105       117.6649 
 1113   0.0000       4.328829       117.7934 
 1114   0.0000       4.333102       117.9097 
 1115   0.0000       4.334659       117.9521 
 1116   0.0000       4.336941       118.0142 
 1117   0.0000       4.340341       118.1067 
 1118   0.0000       4.346639       118.2781 
 1119   0.0000       4.348786       118.3365 
 1120   0.0000       4.351715       118.4162 
 1121   0.0000       4.354241       118.4849 
 1122   0.0000       4.356220       118.5388 
 1123   0.0000       4.361602       118.6852 
 1124   0.0000       4.364621       118.7674 
 1125   0.0000       4.370513       118.9277 
 1126   0.0000       4.375450       119.0621 
 1127   0.0000       4.383760       119.2882 
 1128   0.0000       4.387829       119.3989 
 1129   0.0000       4.390493       119.4714 
 1130   0.0000       4.394443       119.5789 
 1131   0.0000       4.396532       119.6357 
 1132   0.0000       4.398918       119.7007 
 1133   0.0000       4.410948       120.0280 
 1134   0.0000       4.411988       120.0563 
 1135   0.0000       4.420647       120.2919 
 1136   0.0000       4.435413       120.6937 
 1137   0.0000       4.460755       121.3833 
 1138   0.0000       4.468415       121.5917 
 1139   0.0000       4.469916       121.6326 
 1140   0.0000       4.479306       121.8881 
 1141   0.0000       4.487132       122.1011 
 1142   0.0000       4.505994       122.6143 
 1143   0.0000       4.510081       122.7255 
 1144   0.0000       4.512896       122.8022 
 1145   0.0000       4.514178       122.8370 
 1146   0.0000       4.518102       122.9438 
 1147   0.0000       4.521228       123.0289 
 1148   0.0000       4.523110       123.0801 
 1149   0.0000       4.530549       123.2825 
 1150   0.0000       4.555350       123.9574 
 1151   0.0000       4.557345       124.0117 
 1152   0.0000       4.560072       124.0859 
 1153   0.0000       4.563250       124.1724 
 1154   0.0000       4.566209       124.2529 
 1155   0.0000       4.573200       124.4431 
 1156   0.0000       4.579402       124.6119 
 1157   0.0000       4.588504       124.8595 
 1158   0.0000       4.593789       125.0034 
 1159   0.0000       4.599850       125.1683 
 1160   0.0000       4.603688       125.2727 
 1161   0.0000       4.608766       125.4109 
 1162   0.0000       4.618033       125.6631 
 1163   0.0000       4.620671       125.7348 
 1164   0.0000       4.625367       125.8626 
 1165   0.0000       4.639233       126.2400 
 1166   0.0000       4.642904       126.3399 
 1167   0.0000       4.647640       126.4687 
 1168   0.0000       4.652486       126.6006 
 1169   0.0000       4.655662       126.6870 
 1170   0.0000       4.662319       126.8682 
 1171   0.0000       4.666642       126.9858 
 1172   0.0000       4.671472       127.1172 
 1173   0.0000       4.677495       127.2811 
 1174   0.0000       4.681104       127.3793 
 1175   0.0000       4.687545       127.5546 
 1176   0.0000       4.692313       127.6843 
 1177   0.0000       4.694013       127.7306 
 1178   0.0000       4.695437       127.7693 
 1179   0.0000       4.710025       128.1663 
 1180   0.0000       4.716979       128.3555 
 1181   0.0000       4.731011       128.7374 
 1182   0.0000       4.742969       129.0628 
 1183   0.0000       4.755645       129.4077 
 1184   0.0000       4.756021       129.4179 
 1185   0.0000       4.770875       129.8221 
 1186   0.0000       4.788005       130.2882 
 1187   0.0000       4.794350       130.4609 
 1188   0.0000       4.797160       130.5374 
 1189   0.0000       4.802800       130.6908 
 1190   0.0000       4.809613       130.8762 
 1191   0.0000       4.812164       130.9456 
 1192   0.0000       4.832360       131.4952 
 1193   0.0000       4.834922       131.5649 
 1194   0.0000       4.839702       131.6950 
 1195   0.0000       4.845711       131.8585 
 1196   0.0000       4.861354       132.2842 
 1197   0.0000       4.867689       132.4565 
 1198   0.0000       4.872827       132.5964 
 1199   0.0000       4.882742       132.8662 
 1200   0.0000       4.898229       133.2876 
 1201   0.0000       4.903617       133.4342 
 1202   0.0000       4.912568       133.6778 
 1203   0.0000       4.921066       133.9090 
 1204   0.0000       4.929128       134.1284 
 1205   0.0000       4.955763       134.8532 
 1206   0.0000       4.994346       135.9031 
 1207   0.0000       5.006915       136.2451 
 1208   0.0000       5.026262       136.7715 
 1209   0.0000       5.042736       137.2198 
 1210   0.0000       5.046246       137.3153 
 1211   0.0000       5.063847       137.7943 
 1212   0.0000       5.068073       137.9093 
 1213   0.0000       5.072879       138.0400 
 1214   0.0000       5.073872       138.0671 
 1215   0.0000       5.076391       138.1356 
 1216   0.0000       5.077480       138.1653 
 1217   0.0000       5.091931       138.5585 
 1218   0.0000       5.102547       138.8474 
 1219   0.0000       5.121739       139.3696 
 1220   0.0000       5.142182       139.9259 
 1221   0.0000       5.145096       140.0052 
 1222   0.0000       5.182325       141.0182 
 1223   0.0000       5.191851       141.2775 
 1224   0.0000       5.207447       141.7018 
 1225   0.0000       5.212159       141.8301 
 1226   0.0000       5.217107       141.9647 
 1227   0.0000       5.225904       142.2041 
 1228   0.0000       5.227375       142.2441 
 1229   0.0000       5.229974       142.3148 
 1230   0.0000       5.256687       143.0417 
 1231   0.0000       5.257313       143.0588 
 1232   0.0000       5.264024       143.2414 
 1233   0.0000       5.272471       143.4712 
 1234   0.0000       5.274085       143.5151 
 1235   0.0000       5.276524       143.5815 
 1236   0.0000       5.291293       143.9834 
 1237   0.0000       5.294071       144.0590 
 1238   0.0000       5.302040       144.2758 
 1239   0.0000       5.306057       144.3851 
 1240   0.0000       5.308160       144.4424 
 1241   0.0000       5.311654       144.5375 
 1242   0.0000       5.320571       144.7801 
 1243   0.0000       5.333803       145.1402 
 1244   0.0000       5.358670       145.8168 
 1245   0.0000       5.366428       146.0279 
 1246   0.0000       5.370184       146.1301 
 1247   0.0000       5.390114       146.6724 
 1248   0.0000       5.393336       146.7601 
 1249   0.0000       5.399162       146.9187 
 1250   0.0000       5.406803       147.1266 
 1251   0.0000       5.414619       147.3393 
 1252   0.0000       5.419624       147.4755 
 1253   0.0000       5.425386       147.6323 
 1254   0.0000       5.431139       147.7888 
 1255   0.0000       5.432220       147.8182 
 1256   0.0000       5.444126       148.1422 
 1257   0.0000       5.447916       148.2453 
 1258   0.0000       5.463438       148.6677 
 1259   0.0000       5.468323       148.8006 
 1260   0.0000      23.255868       632.8243 
 1261   0.0000      23.304783       634.1554 
 1262   0.0000      23.322213       634.6297 
 1263   0.0000      23.328686       634.8058 
 1264   0.0000      23.348457       635.3438 
 1265   0.0000      23.385601       636.3545 
 1266   0.0000      23.514532       639.8629 
 1267   0.0000      23.532611       640.3549 
 1268   0.0000      23.554840       640.9598 
 1269   0.0000      23.566840       641.2863 
 1270   0.0000      23.588991       641.8891 
 1271   0.0000      23.595771       642.0736 
 1272   0.0000      23.605442       642.3367 
 1273   0.0000      23.609522       642.4477 
 1274   0.0000      23.618424       642.6900 
 1275   0.0000      23.630906       643.0296 
 1276   0.0000      23.645045       643.4144 
 1277   0.0000      23.661590       643.8646 
 1278   0.0000      23.685409       644.5127 
 1279   0.0000      23.695484       644.7869 
 1280   0.0000      23.700053       644.9112 
 1281   0.0000      23.702254       644.9711 
 1282   0.0000      23.717337       645.3816 
 1283   0.0000      23.737661       645.9346 
 1284   0.0000      23.742597       646.0689 
 1285   0.0000      23.762183       646.6019 
 1286   0.0000      23.771940       646.8674 
 1287   0.0000      23.772851       646.8922 
 1288   0.0000      23.791196       647.3914 
 1289   0.0000      23.809686       647.8945 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.143756
   1 C :   -0.188208
   2 C :   -0.122474
   3 C :   -0.076313
   4 C :   -0.198457
   5 H :    0.062202
   6 H :    0.094214
   7 H :    0.090172
   8 H :    0.079972
   9 H :    0.087703
  10 H :    0.084751
  11 H :    0.062761
  12 H :    0.008550
  13 H :    0.070207
  14 H :    0.084795
  15 C :   -0.199736
  16 C :   -0.170070
  17 C :   -0.173807
  18 C :   -0.148456
  19 C :   -0.092365
  20 H :    0.085582
  21 H :    0.080712
  22 H :    0.091691
  23 H :    0.065405
  24 H :    0.087422
  25 H :    0.076584
  26 H :    0.073461
  27 H :    0.075461
  28 H :    0.069459
  29 H :    0.076094
  30 C :   -0.187464
  31 C :   -0.179971
  32 C :   -0.137154
  33 C :   -0.129689
  34 C :   -0.192413
  35 H :    0.086816
  36 H :    0.086964
  37 H :    0.085517
  38 H :    0.080007
  39 H :    0.095784
  40 H :    0.083818
  41 H :    0.051809
  42 H :    0.084756
  43 H :    0.095248
  44 H :    0.076542
  45 C :   -0.190794
  46 C :   -0.168555
  47 C :   -0.151205
  48 C :   -0.189015
  49 C :   -0.128178
  50 H :    0.066239
  51 H :    0.094799
  52 H :    0.075891
  53 H :    0.101109
  54 H :    0.096954
  55 H :    0.080907
  56 H :    0.090956
  57 H :    0.081869
  58 H :    0.064697
  59 H :    0.082713
  60 C :   -0.147158
  61 C :   -0.163430
  62 C :   -0.166343
  63 C :   -0.136191
  64 C :   -0.162845
  65 H :    0.083540
  66 H :    0.080045
  67 H :    0.075625
  68 H :    0.087425
  69 H :    0.078497
  70 H :    0.092224
  71 H :    0.070155
  72 H :    0.077509
  73 H :    0.074315
  74 H :    0.051693
  75 C :   -0.184091
  76 C :   -0.121990
  77 C :   -0.192902
  78 C :   -0.156601
  79 C :   -0.188558
  80 H :    0.088195
  81 H :    0.091613
  82 H :    0.048808
  83 H :    0.087455
  84 H :    0.079221
  85 H :    0.086705
  86 H :    0.095790
  87 H :    0.084580
  88 H :    0.099255
  89 H :    0.084945
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252747
   1 C :   -0.232026
   2 C :   -0.216430
   3 C :   -0.242427
   4 C :   -0.242726
   5 H :    0.127102
   6 H :    0.121202
   7 H :    0.128019
   8 H :    0.107948
   9 H :    0.123769
  10 H :    0.116103
  11 H :    0.108259
  12 H :    0.127177
  13 H :    0.120368
  14 H :    0.113538
  15 C :   -0.222588
  16 C :   -0.235048
  17 C :   -0.257562
  18 C :   -0.264156
  19 C :   -0.253895
  20 H :    0.117377
  21 H :    0.125341
  22 H :    0.117371
  23 H :    0.117345
  24 H :    0.124027
  25 H :    0.134867
  26 H :    0.120497
  27 H :    0.128189
  28 H :    0.123975
  29 H :    0.126175
  30 C :   -0.225860
  31 C :   -0.257965
  32 C :   -0.248659
  33 C :   -0.253657
  34 C :   -0.233501
  35 H :    0.119239
  36 H :    0.116147
  37 H :    0.119728
  38 H :    0.129774
  39 H :    0.121576
  40 H :    0.129843
  41 H :    0.123273
  42 H :    0.128268
  43 H :    0.111752
  44 H :    0.117375
  45 C :   -0.260407
  46 C :   -0.243823
  47 C :   -0.249318
  48 C :   -0.237732
  49 C :   -0.244867
  50 H :    0.127146
  51 H :    0.115968
  52 H :    0.125380
  53 H :    0.130091
  54 H :    0.129091
  55 H :    0.123711
  56 H :    0.121813
  57 H :    0.126828
  58 H :    0.114292
  59 H :    0.116373
  60 C :   -0.263756
  61 C :   -0.240517
  62 C :   -0.247723
  63 C :   -0.222180
  64 C :   -0.248262
  65 H :    0.122039
  66 H :    0.128959
  67 H :    0.126447
  68 H :    0.122325
  69 H :    0.127721
  70 H :    0.116760
  71 H :    0.119309
  72 H :    0.119062
  73 H :    0.119504
  74 H :    0.126264
  75 C :   -0.224091
  76 C :   -0.255212
  77 C :   -0.243115
  78 C :   -0.239178
  79 C :   -0.245895
  80 H :    0.116742
  81 H :    0.125080
  82 H :    0.124134
  83 H :    0.114805
  84 H :    0.117981
  85 H :    0.113689
  86 H :    0.126994
  87 H :    0.118073
  88 H :    0.113582
  89 H :    0.129536

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.762072  s :     2.762072
      pz      :     1.014554  p :     3.027411
      px      :     0.997757
      py      :     1.015101
      dz2     :     0.040658  d :     0.419222
      dxz     :     0.112771
      dyz     :     0.062001
      dx2y2   :     0.105278
      dxy     :     0.098514
      f0      :     0.004127  f :     0.044042
      f+1     :     0.005012
      f-1     :     0.003507
      f+2     :     0.006451
      f-2     :     0.005726
      f+3     :     0.007676
      f-3     :     0.011543
  1 C s       :     2.774728  s :     2.774728
      pz      :     1.025513  p :     3.024055
      px      :     0.996384
      py      :     1.002158
      dz2     :     0.038738  d :     0.393493
      dxz     :     0.054782
      dyz     :     0.105747
      dx2y2   :     0.101260
      dxy     :     0.092965
      f0      :     0.003591  f :     0.039750
      f+1     :     0.003666
      f-1     :     0.004632
      f+2     :     0.004633
      f-2     :     0.005586
      f+3     :     0.008648
      f-3     :     0.008994
  2 C s       :     2.777185  s :     2.777185
      pz      :     1.022422  p :     3.027084
      px      :     0.995860
      py      :     1.008802
      dz2     :     0.050055  d :     0.373558
      dxz     :     0.083658
      dyz     :     0.066240
      dx2y2   :     0.083312
      dxy     :     0.090293
      f0      :     0.003403  f :     0.038602
      f+1     :     0.004473
      f-1     :     0.005556
      f+2     :     0.004047
      f-2     :     0.004031
      f+3     :     0.010032
      f-3     :     0.007060
  3 C s       :     2.762711  s :     2.762711
      pz      :     1.016089  p :     3.033115
      px      :     1.009277
      py      :     1.007750
      dz2     :     0.090150  d :     0.405213
      dxz     :     0.049678
      dyz     :     0.063151
      dx2y2   :     0.087097
      dxy     :     0.115137
      f0      :     0.005531  f :     0.041388
      f+1     :     0.002685
      f-1     :     0.003396
      f+2     :     0.006455
      f-2     :     0.006934
      f+3     :     0.008763
      f-3     :     0.007623
  4 C s       :     2.770979  s :     2.770979
      pz      :     1.016641  p :     3.015974
      px      :     1.002352
      py      :     0.996981
      dz2     :     0.046712  d :     0.413905
      dxz     :     0.065972
      dyz     :     0.109290
      dx2y2   :     0.092430
      dxy     :     0.099501
      f0      :     0.003476  f :     0.041868
      f+1     :     0.005222
      f-1     :     0.004755
      f+2     :     0.004501
      f-2     :     0.005989
      f+3     :     0.007392
      f-3     :     0.010533
  5 H s       :     0.816422  s :     0.816422
      pz      :     0.024781  p :     0.056476
      px      :     0.019440
      py      :     0.012255
  6 H s       :     0.818935  s :     0.818935
      pz      :     0.026897  p :     0.059863
      px      :     0.020359
      py      :     0.012607
  7 H s       :     0.823317  s :     0.823317
      pz      :     0.022010  p :     0.048665
      px      :     0.009025
      py      :     0.017630
  8 H s       :     0.822458  s :     0.822458
      pz      :     0.030069  p :     0.069593
      px      :     0.017301
      py      :     0.022224
  9 H s       :     0.818427  s :     0.818427
      pz      :     0.028775  p :     0.057804
      px      :     0.017120
      py      :     0.011910
 10 H s       :     0.818986  s :     0.818986
      pz      :     0.027112  p :     0.064911
      px      :     0.018202
      py      :     0.019597
 11 H s       :     0.824198  s :     0.824198
      pz      :     0.020062  p :     0.067543
      px      :     0.023816
      py      :     0.023664
 12 H s       :     0.815781  s :     0.815781
      pz      :     0.031954  p :     0.057042
      px      :     0.012670
      py      :     0.012418
 13 H s       :     0.825356  s :     0.825356
      pz      :     0.026038  p :     0.054276
      px      :     0.011278
      py      :     0.016959
 14 H s       :     0.826312  s :     0.826312
      pz      :     0.022763  p :     0.060150
      px      :     0.016590
      py      :     0.020797
 15 C s       :     2.801654  s :     2.801654
      pz      :     1.011480  p :     3.024654
      px      :     1.014303
      py      :     0.998872
      dz2     :     0.056259  d :     0.360345
      dxz     :     0.087186
      dyz     :     0.066839
      dx2y2   :     0.080298
      dxy     :     0.069763
      f0      :     0.003714  f :     0.035935
      f+1     :     0.005445
      f-1     :     0.004400
      f+2     :     0.005633
      f-2     :     0.003645
      f+3     :     0.006065
      f-3     :     0.007033
 16 C s       :     2.786494  s :     2.786494
      pz      :     1.013302  p :     3.032790
      px      :     1.014444
      py      :     1.005044
      dz2     :     0.080648  d :     0.377874
      dxz     :     0.059836
      dyz     :     0.062549
      dx2y2   :     0.079354
      dxy     :     0.095487
      f0      :     0.004289  f :     0.037891
      f+1     :     0.002750
      f-1     :     0.004503
      f+2     :     0.005239
      f-2     :     0.007619
      f+3     :     0.006850
      f-3     :     0.006639
 17 C s       :     2.769610  s :     2.769610
      pz      :     1.006447  p :     3.011806
      px      :     1.016022
      py      :     0.989337
      dz2     :     0.070140  d :     0.431353
      dxz     :     0.085309
      dyz     :     0.079947
      dx2y2   :     0.109378
      dxy     :     0.086579
      f0      :     0.004300  f :     0.044793
      f+1     :     0.008154
      f-1     :     0.003643
      f+2     :     0.007191
      f-2     :     0.005782
      f+3     :     0.009205
      f-3     :     0.006516
 18 C s       :     2.749240  s :     2.749240
      pz      :     0.998716  p :     3.020226
      px      :     1.004417
      py      :     1.017093
      dz2     :     0.074065  d :     0.444904
      dxz     :     0.066496
      dyz     :     0.107978
      dx2y2   :     0.112240
      dxy     :     0.084126
      f0      :     0.004646  f :     0.049785
      f+1     :     0.004476
      f-1     :     0.008002
      f+2     :     0.008208
      f-2     :     0.005152
      f+3     :     0.009658
      f-3     :     0.009643
 19 C s       :     2.756600  s :     2.756600
      pz      :     0.999631  p :     3.020363
      px      :     0.997155
      py      :     1.023577
      dz2     :     0.061877  d :     0.431188
      dxz     :     0.068648
      dyz     :     0.090914
      dx2y2   :     0.104636
      dxy     :     0.105112
      f0      :     0.006217  f :     0.045745
      f+1     :     0.004026
      f-1     :     0.003932
      f+2     :     0.006018
      f-2     :     0.006700
      f+3     :     0.007576
      f-3     :     0.011277
 20 H s       :     0.823750  s :     0.823750
      pz      :     0.029881  p :     0.058873
      px      :     0.016955
      py      :     0.012037
 21 H s       :     0.819886  s :     0.819886
      pz      :     0.018597  p :     0.054773
      px      :     0.012455
      py      :     0.023721
 22 H s       :     0.825091  s :     0.825091
      pz      :     0.031589  p :     0.057538
      px      :     0.012801
      py      :     0.013147
 23 H s       :     0.822059  s :     0.822059
      pz      :     0.016496  p :     0.060596
      px      :     0.025729
      py      :     0.018371
 24 H s       :     0.820833  s :     0.820833
      pz      :     0.027798  p :     0.055140
      px      :     0.013465
      py      :     0.013877
 25 H s       :     0.814892  s :     0.814892
      pz      :     0.016071  p :     0.050241
      px      :     0.010604
      py      :     0.023566
 26 H s       :     0.814509  s :     0.814509
      pz      :     0.019309  p :     0.064994
      px      :     0.029790
      py      :     0.015895
 27 H s       :     0.820176  s :     0.820176
      pz      :     0.025903  p :     0.051635
      px      :     0.010306
      py      :     0.015425
 28 H s       :     0.809753  s :     0.809753
      pz      :     0.025827  p :     0.066272
      px      :     0.019298
      py      :     0.021147
 29 H s       :     0.817034  s :     0.817034
      pz      :     0.030034  p :     0.056791
      px      :     0.012550
      py      :     0.014208
 30 C s       :     2.810688  s :     2.810688
      pz      :     1.005630  p :     3.016505
      px      :     0.997216
      py      :     1.013660
      dz2     :     0.079134  d :     0.363933
      dxz     :     0.070571
      dyz     :     0.076672
      dx2y2   :     0.052396
      dxy     :     0.085161
      f0      :     0.004073  f :     0.034733
      f+1     :     0.005455
      f-1     :     0.006068
      f+2     :     0.005398
      f-2     :     0.004573
      f+3     :     0.003942
      f-3     :     0.005224
 31 C s       :     2.783165  s :     2.783165
      pz      :     1.007041  p :     3.015333
      px      :     1.005848
      py      :     1.002444
      dz2     :     0.089903  d :     0.417201
      dxz     :     0.079621
      dyz     :     0.107009
      dx2y2   :     0.092751
      dxy     :     0.047916
      f0      :     0.009052  f :     0.042266
      f+1     :     0.005528
      f-1     :     0.004535
      f+2     :     0.006251
      f-2     :     0.008742
      f+3     :     0.003536
      f-3     :     0.004622
 32 C s       :     2.752463  s :     2.752463
      pz      :     1.009679  p :     3.040842
      px      :     1.018087
      py      :     1.013077
      dz2     :     0.092475  d :     0.410953
      dxz     :     0.100786
      dyz     :     0.044947
      dx2y2   :     0.092652
      dxy     :     0.080092
      f0      :     0.004854  f :     0.044401
      f+1     :     0.008329
      f-1     :     0.005093
      f+2     :     0.006160
      f-2     :     0.008162
      f+3     :     0.007167
      f-3     :     0.004635
 33 C s       :     2.759526  s :     2.759526
      pz      :     1.016685  p :     3.027690
      px      :     1.000560
      py      :     1.010444
      dz2     :     0.088436  d :     0.422159
      dxz     :     0.058399
      dyz     :     0.113379
      dx2y2   :     0.084036
      dxy     :     0.077908
      f0      :     0.006421  f :     0.044283
      f+1     :     0.008120
      f-1     :     0.005871
      f+2     :     0.006364
      f-2     :     0.005866
      f+3     :     0.003727
      f-3     :     0.007914
 34 C s       :     2.782040  s :     2.782040
      pz      :     1.015856  p :     3.034317
      px      :     1.000933
      py      :     1.017528
      dz2     :     0.083260  d :     0.378879
      dxz     :     0.103494
      dyz     :     0.059445
      dx2y2   :     0.091028
      dxy     :     0.041651
      f0      :     0.007136  f :     0.038265
      f+1     :     0.004810
      f-1     :     0.006814
      f+2     :     0.005018
      f-2     :     0.006624
      f+3     :     0.002934
      f-3     :     0.004928
 35 H s       :     0.827162  s :     0.827162
      pz      :     0.026203  p :     0.053599
      px      :     0.013106
      py      :     0.014290
 36 H s       :     0.827259  s :     0.827259
      pz      :     0.012268  p :     0.056594
      px      :     0.024193
      py      :     0.020133
 37 H s       :     0.823413  s :     0.823413
      pz      :     0.011787  p :     0.056859
      px      :     0.031279
      py      :     0.013793
 38 H s       :     0.818976  s :     0.818976
      pz      :     0.017208  p :     0.051250
      px      :     0.009636
      py      :     0.024406
 39 H s       :     0.815826  s :     0.815826
      pz      :     0.028959  p :     0.062597
      px      :     0.020120
      py      :     0.013518
 40 H s       :     0.804479  s :     0.804479
      pz      :     0.016876  p :     0.065677
      px      :     0.016823
      py      :     0.031978
 41 H s       :     0.816852  s :     0.816852
      pz      :     0.023927  p :     0.059876
      px      :     0.012787
      py      :     0.023162
 42 H s       :     0.816491  s :     0.816491
      pz      :     0.011799  p :     0.055240
      px      :     0.028486
      py      :     0.014955
 43 H s       :     0.825728  s :     0.825728
      pz      :     0.013227  p :     0.062520
      px      :     0.013865
      py      :     0.035428
 44 H s       :     0.822347  s :     0.822347
      pz      :     0.020987  p :     0.060277
      px      :     0.025453
      py      :     0.013838
 45 C s       :     2.768616  s :     2.768616
      pz      :     1.025962  p :     3.034961
      px      :     1.005075
      py      :     1.003925
      dz2     :     0.051647  d :     0.414250
      dxz     :     0.077385
      dyz     :     0.076168
      dx2y2   :     0.102361
      dxy     :     0.106688
      f0      :     0.004863  f :     0.042580
      f+1     :     0.005773
      f-1     :     0.003028
      f+2     :     0.004524
      f-2     :     0.005532
      f+3     :     0.007159
      f-3     :     0.011700
 46 C s       :     2.788880  s :     2.788880
      pz      :     1.007080  p :     3.021063
      px      :     1.010536
      py      :     1.003446
      dz2     :     0.050848  d :     0.393053
      dxz     :     0.080532
      dyz     :     0.077192
      dx2y2   :     0.092703
      dxy     :     0.091778
      f0      :     0.004173  f :     0.040828
      f+1     :     0.003721
      f-1     :     0.004384
      f+2     :     0.005967
      f-2     :     0.004894
      f+3     :     0.008991
      f-3     :     0.008698
 47 C s       :     2.782996  s :     2.782996
      pz      :     1.014338  p :     3.023950
      px      :     1.005593
      py      :     1.004019
      dz2     :     0.053121  d :     0.401453
      dxz     :     0.088602
      dyz     :     0.062631
      dx2y2   :     0.096677
      dxy     :     0.100422
      f0      :     0.003991  f :     0.040918
      f+1     :     0.004426
      f-1     :     0.004177
      f+2     :     0.004617
      f-2     :     0.005339
      f+3     :     0.010787
      f-3     :     0.007581
 48 C s       :     2.777957  s :     2.777957
      pz      :     1.012358  p :     3.020347
      px      :     1.006834
      py      :     1.001155
      dz2     :     0.063051  d :     0.398803
      dxz     :     0.056002
      dyz     :     0.084934
      dx2y2   :     0.099211
      dxy     :     0.095605
      f0      :     0.005082  f :     0.040625
      f+1     :     0.003259
      f-1     :     0.003456
      f+2     :     0.004618
      f-2     :     0.005669
      f+3     :     0.010561
      f-3     :     0.007980
 49 C s       :     2.761061  s :     2.761061
      pz      :     1.021955  p :     3.031918
      px      :     1.005851
      py      :     1.004112
      dz2     :     0.071025  d :     0.409409
      dxz     :     0.078858
      dyz     :     0.062571
      dx2y2   :     0.104558
      dxy     :     0.092397
      f0      :     0.005302  f :     0.042478
      f+1     :     0.003478
      f-1     :     0.003937
      f+2     :     0.006549
      f-2     :     0.005333
      f+3     :     0.008109
      f-3     :     0.009769
 50 H s       :     0.816560  s :     0.816560
      pz      :     0.027878  p :     0.056294
      px      :     0.014806
      py      :     0.013610
 51 H s       :     0.822626  s :     0.822626
      pz      :     0.021460  p :     0.061406
      px      :     0.015064
      py      :     0.024882
 52 H s       :     0.816448  s :     0.816448
      pz      :     0.025226  p :     0.058172
      px      :     0.015698
      py      :     0.017248
 53 H s       :     0.823142  s :     0.823142
      pz      :     0.025427  p :     0.046768
      px      :     0.011343
      py      :     0.009998
 54 H s       :     0.818631  s :     0.818631
      pz      :     0.027129  p :     0.052278
      px      :     0.014857
      py      :     0.010292
 55 H s       :     0.817698  s :     0.817698
      pz      :     0.024237  p :     0.058591
      px      :     0.018256
      py      :     0.016098
 56 H s       :     0.819079  s :     0.819079
      pz      :     0.021663  p :     0.059108
      px      :     0.013135
      py      :     0.024310
 57 H s       :     0.818849  s :     0.818849
      pz      :     0.029863  p :     0.054323
      px      :     0.010927
      py      :     0.013532
 58 H s       :     0.823504  s :     0.823504
      pz      :     0.032916  p :     0.062204
      px      :     0.015656
      py      :     0.013631
 59 H s       :     0.819164  s :     0.819164
      pz      :     0.023102  p :     0.064464
      px      :     0.026460
      py      :     0.014902
 60 C s       :     2.755600  s :     2.755600
      pz      :     1.017569  p :     3.015800
      px      :     0.992040
      py      :     1.006190
      dz2     :     0.092902  d :     0.444916
      dxz     :     0.090217
      dyz     :     0.107570
      dx2y2   :     0.070662
      dxy     :     0.083565
      f0      :     0.008421  f :     0.047441
      f+1     :     0.011157
      f-1     :     0.005528
      f+2     :     0.007280
      f-2     :     0.004897
      f+3     :     0.004515
      f-3     :     0.005642
 61 C s       :     2.764505  s :     2.764505
      pz      :     0.993629  p :     3.017385
      px      :     1.013559
      py      :     1.010198
      dz2     :     0.064882  d :     0.414790
      dxz     :     0.106352
      dyz     :     0.101247
      dx2y2   :     0.068433
      dxy     :     0.073876
      f0      :     0.009314  f :     0.043837
      f+1     :     0.006291
      f-1     :     0.004914
      f+2     :     0.004953
      f-2     :     0.007014
      f+3     :     0.007868
      f-3     :     0.003481
 62 C s       :     2.756071  s :     2.756071
      pz      :     1.011044  p :     3.030443
      px      :     1.011628
      py      :     1.007771
      dz2     :     0.123386  d :     0.417827
      dxz     :     0.083626
      dyz     :     0.076079
      dx2y2   :     0.107015
      dxy     :     0.027722
      f0      :     0.007001  f :     0.043382
      f+1     :     0.008410
      f-1     :     0.008029
      f+2     :     0.005426
      f-2     :     0.007798
      f+3     :     0.003074
      f-3     :     0.003645
 63 C s       :     2.777625  s :     2.777625
      pz      :     1.006088  p :     3.023852
      px      :     1.007564
      py      :     1.010199
      dz2     :     0.053551  d :     0.380914
      dxz     :     0.095006
      dyz     :     0.102130
      dx2y2   :     0.050443
      dxy     :     0.079784
      f0      :     0.007592  f :     0.039790
      f+1     :     0.006390
      f-1     :     0.005010
      f+2     :     0.004951
      f-2     :     0.006156
      f+3     :     0.005695
      f-3     :     0.003996
 64 C s       :     2.764795  s :     2.764795
      pz      :     1.025496  p :     3.026065
      px      :     0.999822
      py      :     1.000747
      dz2     :     0.099189  d :     0.414769
      dxz     :     0.095697
      dyz     :     0.083818
      dx2y2   :     0.094542
      dxy     :     0.041522
      f0      :     0.006793  f :     0.042634
      f+1     :     0.007927
      f-1     :     0.009542
      f+2     :     0.005545
      f-2     :     0.005416
      f+3     :     0.004207
      f-3     :     0.003204
 65 H s       :     0.816864  s :     0.816864
      pz      :     0.020059  p :     0.061097
      px      :     0.013518
      py      :     0.027521
 66 H s       :     0.821946  s :     0.821946
      pz      :     0.010257  p :     0.049096
      px      :     0.022962
      py      :     0.015876
 67 H s       :     0.817550  s :     0.817550
      pz      :     0.015857  p :     0.056003
      px      :     0.014645
      py      :     0.025502
 68 H s       :     0.820804  s :     0.820804
      pz      :     0.020229  p :     0.056872
      px      :     0.019226
      py      :     0.017416
 69 H s       :     0.814086  s :     0.814086
      pz      :     0.012551  p :     0.058193
      px      :     0.013774
      py      :     0.031867
 70 H s       :     0.818765  s :     0.818765
      pz      :     0.013392  p :     0.064474
      px      :     0.034901
      py      :     0.016182
 71 H s       :     0.823710  s :     0.823710
      pz      :     0.019325  p :     0.056981
      px      :     0.017461
      py      :     0.020194
 72 H s       :     0.820342  s :     0.820342
      pz      :     0.017940  p :     0.060595
      px      :     0.020289
      py      :     0.022366
 73 H s       :     0.818626  s :     0.818626
      pz      :     0.015984  p :     0.061870
      px      :     0.031789
      py      :     0.014098
 74 H s       :     0.816856  s :     0.816856
      pz      :     0.011973  p :     0.056880
      px      :     0.013224
      py      :     0.031684
 75 C s       :     2.786627  s :     2.786627
      pz      :     1.013233  p :     3.022371
      px      :     1.001357
      py      :     1.007782
      dz2     :     0.083473  d :     0.378286
      dxz     :     0.080050
      dyz     :     0.052683
      dx2y2   :     0.077099
      dxy     :     0.084981
      f0      :     0.004016  f :     0.036806
      f+1     :     0.005792
      f-1     :     0.005264
      f+2     :     0.005974
      f-2     :     0.004010
      f+3     :     0.006789
      f-3     :     0.004961
 76 C s       :     2.765899  s :     2.765899
      pz      :     1.021645  p :     3.041088
      px      :     0.997163
      py      :     1.022280
      dz2     :     0.104680  d :     0.405649
      dxz     :     0.090363
      dyz     :     0.040944
      dx2y2   :     0.091230
      dxy     :     0.078432
      f0      :     0.004964  f :     0.042575
      f+1     :     0.007327
      f-1     :     0.005495
      f+2     :     0.007585
      f-2     :     0.005552
      f+3     :     0.005310
      f-3     :     0.006341
 77 C s       :     2.784529  s :     2.784529
      pz      :     1.014403  p :     3.020657
      px      :     0.994762
      py      :     1.011492
      dz2     :     0.071490  d :     0.397780
      dxz     :     0.093017
      dyz     :     0.087979
      dx2y2   :     0.046980
      dxy     :     0.098315
      f0      :     0.008010  f :     0.040149
      f+1     :     0.005396
      f-1     :     0.003941
      f+2     :     0.007393
      f-2     :     0.005514
      f+3     :     0.004722
      f-3     :     0.005173
 78 C s       :     2.792373  s :     2.792373
      pz      :     1.002132  p :     3.028542
      px      :     1.001598
      py      :     1.024811
      dz2     :     0.089872  d :     0.379933
      dxz     :     0.082473
      dyz     :     0.034031
      dx2y2   :     0.090687
      dxy     :     0.082871
      f0      :     0.002335  f :     0.038330
      f+1     :     0.006401
      f-1     :     0.004130
      f+2     :     0.006565
      f-2     :     0.007619
      f+3     :     0.005304
      f-3     :     0.005977
 79 C s       :     2.772251  s :     2.772251
      pz      :     1.019534  p :     3.041613
      px      :     1.013843
      py      :     1.008236
      dz2     :     0.060676  d :     0.392056
      dxz     :     0.101906
      dyz     :     0.069317
      dx2y2   :     0.091939
      dxy     :     0.068219
      f0      :     0.006470  f :     0.039975
      f+1     :     0.006544
      f-1     :     0.003445
      f+2     :     0.005537
      f-2     :     0.005246
      f+3     :     0.006983
      f-3     :     0.005749
 80 H s       :     0.821195  s :     0.821195
      pz      :     0.030615  p :     0.062063
      px      :     0.015964
      py      :     0.015484
 81 H s       :     0.821502  s :     0.821502
      pz      :     0.010747  p :     0.053419
      px      :     0.014219
      py      :     0.028453
 82 H s       :     0.816201  s :     0.816201
      pz      :     0.014214  p :     0.059665
      px      :     0.014833
      py      :     0.030618
 83 H s       :     0.822881  s :     0.822881
      pz      :     0.030597  p :     0.062314
      px      :     0.015984
      py      :     0.015733
 84 H s       :     0.825905  s :     0.825905
      pz      :     0.019647  p :     0.056114
      px      :     0.015614
      py      :     0.020853
 85 H s       :     0.826754  s :     0.826754
      pz      :     0.015522  p :     0.059558
      px      :     0.022953
      py      :     0.021082
 86 H s       :     0.822282  s :     0.822282
      pz      :     0.028253  p :     0.050725
      px      :     0.009977
      py      :     0.012495
 87 H s       :     0.817649  s :     0.817649
      pz      :     0.014605  p :     0.064278
      px      :     0.016051
      py      :     0.033623
 88 H s       :     0.820828  s :     0.820828
      pz      :     0.022716  p :     0.065590
      px      :     0.027213
      py      :     0.015661
 89 H s       :     0.814916  s :     0.814916
      pz      :     0.014327  p :     0.055548
      px      :     0.013158
      py      :     0.028063


                      *****************************
                      * 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      6.1438     6.0000    -0.1438     3.8901     3.8901    -0.0000
  1 C      6.1882     6.0000    -0.1882     3.9168     3.9168     0.0000
  2 C      6.1225     6.0000    -0.1225     3.8927     3.8927    -0.0000
  3 C      6.0763     6.0000    -0.0763     3.8731     3.8731    -0.0000
  4 C      6.1985     6.0000    -0.1985     3.9023     3.9023     0.0000
  5 H      0.9378     1.0000     0.0622     0.9820     0.9820     0.0000
  6 H      0.9058     1.0000     0.0942     0.9773     0.9773    -0.0000
  7 H      0.9098     1.0000     0.0902     0.9737     0.9737     0.0000
  8 H      0.9200     1.0000     0.0800     0.9783     0.9783     0.0000
  9 H      0.9123     1.0000     0.0877     0.9793     0.9793    -0.0000
 10 H      0.9152     1.0000     0.0848     0.9799     0.9799    -0.0000
 11 H      0.9372     1.0000     0.0628     0.9997     0.9997    -0.0000
 12 H      0.9914     1.0000     0.0086     1.0261     1.0261    -0.0000
 13 H      0.9298     1.0000     0.0702     0.9765     0.9765    -0.0000
 14 H      0.9152     1.0000     0.0848     0.9712     0.9712     0.0000
 15 C      6.1997     6.0000    -0.1997     3.9029     3.9029     0.0000
 16 C      6.1701     6.0000    -0.1701     3.8797     3.8797    -0.0000
 17 C      6.1738     6.0000    -0.1738     3.8868     3.8868     0.0000
 18 C      6.1485     6.0000    -0.1485     3.9239     3.9239    -0.0000
 19 C      6.0924     6.0000    -0.0924     3.8760     3.8760    -0.0000
 20 H      0.9144     1.0000     0.0856     0.9765     0.9765     0.0000
 21 H      0.9193     1.0000     0.0807     0.9866     0.9866     0.0000
 22 H      0.9083     1.0000     0.0917     0.9747     0.9747    -0.0000
 23 H      0.9346     1.0000     0.0654     0.9893     0.9893    -0.0000
 24 H      0.9126     1.0000     0.0874     0.9733     0.9733    -0.0000
 25 H      0.9234     1.0000     0.0766     0.9707     0.9707     0.0000
 26 H      0.9265     1.0000     0.0735     0.9824     0.9824     0.0000
 27 H      0.9245     1.0000     0.0755     0.9725     0.9725    -0.0000
 28 H      0.9305     1.0000     0.0695     0.9826     0.9826    -0.0000
 29 H      0.9239     1.0000     0.0761     0.9800     0.9800    -0.0000
 30 C      6.1875     6.0000    -0.1875     3.8708     3.8708    -0.0000
 31 C      6.1800     6.0000    -0.1800     3.8617     3.8617    -0.0000
 32 C      6.1372     6.0000    -0.1372     3.9102     3.9102     0.0000
 33 C      6.1297     6.0000    -0.1297     3.8816     3.8816    -0.0000
 34 C      6.1924     6.0000    -0.1924     3.8697     3.8697    -0.0000
 35 H      0.9132     1.0000     0.0868     0.9721     0.9721     0.0000
 36 H      0.9130     1.0000     0.0870     0.9761     0.9761     0.0000
 37 H      0.9145     1.0000     0.0855     0.9729     0.9729    -0.0000
 38 H      0.9200     1.0000     0.0800     0.9700     0.9700    -0.0000
 39 H      0.9042     1.0000     0.0958     0.9769     0.9769    -0.0000
 40 H      0.9162     1.0000     0.0838     0.9784     0.9784     0.0000
 41 H      0.9482     1.0000     0.0518     0.9981     0.9981    -0.0000
 42 H      0.9152     1.0000     0.0848     0.9686     0.9686     0.0000
 43 H      0.9048     1.0000     0.0952     0.9722     0.9722     0.0000
 44 H      0.9235     1.0000     0.0765     0.9762     0.9762     0.0000
 45 C      6.1908     6.0000    -0.1908     3.8459     3.8459    -0.0000
 46 C      6.1686     6.0000    -0.1686     3.8909     3.8909    -0.0000
 47 C      6.1512     6.0000    -0.1512     3.8708     3.8708    -0.0000
 48 C      6.1890     6.0000    -0.1890     3.9246     3.9246     0.0000
 49 C      6.1282     6.0000    -0.1282     3.8745     3.8745     0.0000
 50 H      0.9338     1.0000     0.0662     0.9746     0.9746    -0.0000
 51 H      0.9052     1.0000     0.0948     0.9715     0.9715     0.0000
 52 H      0.9241     1.0000     0.0759     0.9808     0.9808    -0.0000
 53 H      0.8989     1.0000     0.1011     0.9677     0.9677    -0.0000
 54 H      0.9030     1.0000     0.0970     0.9704     0.9704    -0.0000
 55 H      0.9191     1.0000     0.0809     0.9776     0.9776    -0.0000
 56 H      0.9090     1.0000     0.0910     0.9801     0.9801     0.0000
 57 H      0.9181     1.0000     0.0819     0.9741     0.9741     0.0000
 58 H      0.9353     1.0000     0.0647     0.9835     0.9835     0.0000
 59 H      0.9173     1.0000     0.0827     0.9759     0.9759    -0.0000
 60 C      6.1472     6.0000    -0.1472     3.8883     3.8883    -0.0000
 61 C      6.1634     6.0000    -0.1634     3.9235     3.9235     0.0000
 62 C      6.1663     6.0000    -0.1663     3.9125     3.9125    -0.0000
 63 C      6.1362     6.0000    -0.1362     3.9023     3.9023    -0.0000
 64 C      6.1628     6.0000    -0.1628     3.8650     3.8650    -0.0000
 65 H      0.9165     1.0000     0.0835     0.9742     0.9742    -0.0000
 66 H      0.9200     1.0000     0.0800     0.9697     0.9697    -0.0000
 67 H      0.9244     1.0000     0.0756     0.9757     0.9757    -0.0000
 68 H      0.9126     1.0000     0.0874     0.9742     0.9742     0.0000
 69 H      0.9215     1.0000     0.0785     0.9726     0.9726    -0.0000
 70 H      0.9078     1.0000     0.0922     0.9764     0.9764    -0.0000
 71 H      0.9298     1.0000     0.0702     0.9810     0.9810     0.0000
 72 H      0.9225     1.0000     0.0775     0.9829     0.9829    -0.0000
 73 H      0.9257     1.0000     0.0743     0.9711     0.9711    -0.0000
 74 H      0.9483     1.0000     0.0517     0.9909     0.9909    -0.0000
 75 C      6.1841     6.0000    -0.1841     3.9084     3.9084    -0.0000
 76 C      6.1220     6.0000    -0.1220     3.8163     3.8163     0.0000
 77 C      6.1929     6.0000    -0.1929     3.8664     3.8664     0.0000
 78 C      6.1566     6.0000    -0.1566     3.8658     3.8658     0.0000
 79 C      6.1886     6.0000    -0.1886     3.8970     3.8970    -0.0000
 80 H      0.9118     1.0000     0.0882     0.9799     0.9799    -0.0000
 81 H      0.9084     1.0000     0.0916     0.9728     0.9728    -0.0000
 82 H      0.9512     1.0000     0.0488     0.9932     0.9932    -0.0000
 83 H      0.9125     1.0000     0.0875     0.9748     0.9748    -0.0000
 84 H      0.9208     1.0000     0.0792     0.9725     0.9725     0.0000
 85 H      0.9133     1.0000     0.0867     0.9709     0.9709     0.0000
 86 H      0.9042     1.0000     0.0958     0.9691     0.9691     0.0000
 87 H      0.9154     1.0000     0.0846     0.9779     0.9779     0.0000
 88 H      0.9007     1.0000     0.0993     0.9817     0.9817    -0.0000
 89 H      0.9151     1.0000     0.0849     0.9719     0.9719    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9645 B(  0-C ,  4-C ) :   0.9676 B(  0-C ,  5-H ) :   1.0063 
B(  0-C ,  6-H ) :   0.9868 B(  1-C ,  2-C ) :   0.9815 B(  1-C ,  7-H ) :   0.9854 
B(  1-C ,  8-H ) :   1.0042 B(  2-C ,  3-C ) :   0.9584 B(  2-C ,  9-H ) :   0.9867 
B(  2-C , 10-H ) :   0.9885 B(  3-C ,  4-C ) :   0.9616 B(  3-C , 11-H ) :   1.0069 
B(  3-C , 12-H ) :   0.9986 B(  4-C , 13-H ) :   0.9952 B(  4-C , 14-H ) :   0.9987 
B( 15-C , 16-C ) :   0.9740 B( 15-C , 19-C ) :   0.9742 B( 15-C , 20-H ) :   0.9837 
B( 15-C , 21-H ) :   0.9870 B( 16-C , 17-C ) :   0.9637 B( 16-C , 22-H ) :   0.9835 
B( 16-C , 23-H ) :   0.9943 B( 17-C , 18-C ) :   0.9765 B( 17-C , 24-H ) :   0.9908 
B( 17-C , 25-H ) :   0.9979 B( 18-C , 19-C ) :   0.9718 B( 18-C , 26-H ) :   0.9935 
B( 18-C , 27-H ) :   0.9905 B( 19-C , 28-H ) :   0.9996 B( 19-C , 29-H ) :   0.9867 
B( 30-C , 31-C ) :   0.9578 B( 30-C , 34-C ) :   0.9622 B( 30-C , 35-H ) :   0.9939 
B( 30-C , 36-H ) :   0.9888 B( 31-C , 32-C ) :   0.9645 B( 31-C , 37-H ) :   0.9896 
B( 31-C , 38-H ) :   1.0000 B( 32-C , 33-C ) :   0.9726 B( 32-C , 39-H ) :   0.9871 
B( 32-C , 40-H ) :   0.9983 B( 33-C , 34-C ) :   0.9541 B( 33-C , 41-H ) :   1.0001 
B( 33-C , 42-H ) :   0.9934 B( 34-C , 43-H ) :   0.9881 B( 34-C , 44-H ) :   0.9988 
B( 45-C , 46-C ) :   0.9594 B( 45-C , 49-C ) :   0.9495 B( 45-C , 50-H ) :   0.9968 
B( 45-C , 51-H ) :   0.9870 B( 46-C , 47-C ) :   0.9706 B( 46-C , 52-H ) :   0.9981 
B( 46-C , 53-H ) :   0.9785 B( 47-C , 48-C ) :   0.9744 B( 47-C , 54-H ) :   0.9846 
B( 47-C , 55-H ) :   0.9928 B( 48-C , 49-C ) :   0.9817 B( 48-C , 56-H ) :   0.9869 
B( 48-C , 57-H ) :   0.9928 B( 49-C , 58-H ) :   0.9952 B( 49-C , 59-H ) :   0.9930 
B( 60-C , 61-C ) :   0.9855 B( 60-C , 64-C ) :   0.9521 B( 60-C , 65-H ) :   0.9902 
B( 60-C , 66-H ) :   0.9994 B( 61-C , 62-C ) :   0.9734 B( 61-C , 67-H ) :   0.9987 
B( 61-C , 68-H ) :   0.9875 B( 62-C , 63-C ) :   0.9779 B( 62-C , 69-H ) :   1.0018 
B( 62-C , 70-H ) :   0.9938 B( 63-C , 64-C ) :   0.9714 B( 63-C , 71-H ) :   0.9867 
B( 63-C , 72-H ) :   0.9912 B( 64-C , 73-H ) :   0.9965 B( 64-C , 74-H ) :   0.9939 
B( 75-C , 76-C ) :   0.9582 B( 75-C , 79-C ) :   0.9689 B( 75-C , 80-H ) :   0.9954 
B( 75-C , 81-H ) :   0.9963 B( 76-C , 77-C ) :   0.9357 B( 76-C , 82-H ) :   0.9985 
B( 76-C , 83-H ) :   0.9917 B( 77-C , 78-C ) :   0.9663 B( 77-C , 84-H ) :   1.0037 
B( 77-C , 85-H ) :   0.9873 B( 78-C , 79-C ) :   0.9669 B( 78-C , 86-H ) :   0.9837 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9872 B( 79-C , 89-H ) :   0.9972 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.847 sec
Sum of individual times     ....     226.965 sec  ( 98.3%)

Fock matrix formation       ....     213.292 sec  ( 92.4%)
  Split-RI-J                ....      19.850 sec  (  9.3% of F)
  Chain of spheres X        ....     192.529 sec  ( 90.3% of F)
Diagonalization             ....       2.039 sec  (  0.9%)
Density matrix formation    ....       0.331 sec  (  0.1%)
Population analysis         ....       0.519 sec  (  0.2%)
Initial guess               ....       1.932 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.670 sec  (  0.7%)
SOSCF solution              ....       1.905 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 289.2 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 (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.863 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 (    1.678 sec)
  Aux angular momentum 1               ... done (    2.620 sec)
  Aux angular momentum 2               ... done (    2.716 sec)
  Aux angular momentum 3               ... done (    1.852 sec)
  Aux angular momentum 4               ... done (    0.765 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.984 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.788 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.111 sec

  Phase 2 completed in     7.542 sec
RI-Integral transformation completed in    17.535 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 =  1249.770 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067396352 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                  ...    24095
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4108.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6494e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.5054e-02 (   9.0 sec)
     CP-SCF ITERATION   2:   7.8200e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.4932e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   4.1109e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   8.9914e-05 (   9.1 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                  ...   403894
Total number of batches                      ...     6362
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4488
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 :   -0.151362
   1 C :   -0.195710
   2 C :   -0.130371
   3 C :   -0.083180
   4 C :   -0.207203
   5 H :    0.065998
   6 H :    0.098065
   7 H :    0.094026
   8 H :    0.083539
   9 H :    0.091504
  10 H :    0.088890
  11 H :    0.066491
  12 H :    0.012547
  13 H :    0.074517
  14 H :    0.088760
  15 C :   -0.207261
  16 C :   -0.177255
  17 C :   -0.181687
  18 C :   -0.156408
  19 C :   -0.100441
  20 H :    0.089480
  21 H :    0.084561
  22 H :    0.095423
  23 H :    0.069049
  24 H :    0.091251
  25 H :    0.080462
  26 H :    0.077474
  27 H :    0.079307
  28 H :    0.073411
  29 H :    0.080103
  30 C :   -0.195313
  31 C :   -0.187696
  32 C :   -0.145017
  33 C :   -0.137069
  34 C :   -0.199390
  35 H :    0.090502
  36 H :    0.090624
  37 H :    0.089230
  38 H :    0.083820
  39 H :    0.099556
  40 H :    0.087694
  41 H :    0.055194
  42 H :    0.088925
  43 H :    0.098844
  44 H :    0.080387
  45 C :   -0.198765
  46 C :   -0.176693
  47 C :   -0.159374
  48 C :   -0.196366
  49 C :   -0.136305
  50 H :    0.070410
  51 H :    0.099074
  52 H :    0.079742
  53 H :    0.104868
  54 H :    0.100809
  55 H :    0.085118
  56 H :    0.094785
  57 H :    0.085718
  58 H :    0.068407
  59 H :    0.087004
  60 C :   -0.155457
  61 C :   -0.171172
  62 C :   -0.173913
  63 C :   -0.143352
  64 C :   -0.170347
  65 H :    0.087622
  66 H :    0.083784
  67 H :    0.079505
  68 H :    0.091159
  69 H :    0.082261
  70 H :    0.096054
  71 H :    0.073978
  72 H :    0.081325
  73 H :    0.078120
  74 H :    0.055661
  75 C :   -0.192013
  76 C :   -0.128683
  77 C :   -0.201767
  78 C :   -0.164621
  79 C :   -0.195493
  80 H :    0.092150
  81 H :    0.095196
  82 H :    0.052136
  83 H :    0.091384
  84 H :    0.083082
  85 H :    0.090774
  86 H :    0.099484
  87 H :    0.088762
  88 H :    0.102918
  89 H :    0.088760
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255620
   1 C :   -0.235645
   2 C :   -0.220039
   3 C :   -0.245349
   4 C :   -0.246340
   5 H :    0.128576
   6 H :    0.122951
   7 H :    0.129832
   8 H :    0.109546
   9 H :    0.125511
  10 H :    0.117916
  11 H :    0.109909
  12 H :    0.128867
  13 H :    0.122073
  14 H :    0.115248
  15 C :   -0.227021
  16 C :   -0.238789
  17 C :   -0.260931
  18 C :   -0.266787
  19 C :   -0.256565
  20 H :    0.119230
  21 H :    0.127213
  22 H :    0.119215
  23 H :    0.119079
  24 H :    0.125747
  25 H :    0.136412
  26 H :    0.122091
  27 H :    0.129733
  28 H :    0.125504
  29 H :    0.127842
  30 C :   -0.230317
  31 C :   -0.261466
  32 C :   -0.251369
  33 C :   -0.256565
  34 C :   -0.237097
  35 H :    0.121089
  36 H :    0.118057
  37 H :    0.121482
  38 H :    0.131407
  39 H :    0.123289
  40 H :    0.131306
  41 H :    0.124810
  42 H :    0.129910
  43 H :    0.113577
  44 H :    0.119060
  45 C :   -0.263735
  46 C :   -0.247650
  47 C :   -0.252795
  48 C :   -0.241292
  49 C :   -0.247898
  50 H :    0.128655
  51 H :    0.117762
  52 H :    0.127025
  53 H :    0.131966
  54 H :    0.130838
  55 H :    0.125435
  56 H :    0.123634
  57 H :    0.128529
  58 H :    0.115899
  59 H :    0.118056
  60 C :   -0.266640
  61 C :   -0.243932
  62 C :   -0.250594
  63 C :   -0.225943
  64 C :   -0.251617
  65 H :    0.123687
  66 H :    0.130498
  67 H :    0.128026
  68 H :    0.124027
  69 H :    0.129231
  70 H :    0.118474
  71 H :    0.121021
  72 H :    0.120787
  73 H :    0.121072
  74 H :    0.127973
  75 C :   -0.227994
  76 C :   -0.258083
  77 C :   -0.246916
  78 C :   -0.242978
  79 C :   -0.248962
  80 H :    0.118537
  81 H :    0.126806
  82 H :    0.125651
  83 H :    0.116562
  84 H :    0.119629
  85 H :    0.115482
  86 H :    0.128759
  87 H :    0.119837
  88 H :    0.115441
  89 H :    0.131147

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760302  s :     2.760302
      pz      :     1.007229  p :     3.000850
      px      :     0.989000
      py      :     1.004621
      dz2     :     0.046770  d :     0.444495
      dxz     :     0.117481
      dyz     :     0.066853
      dx2y2   :     0.109344
      dxy     :     0.104047
      f0      :     0.004837  f :     0.049973
      f+1     :     0.006007
      f-1     :     0.004296
      f+2     :     0.007179
      f-2     :     0.006535
      f+3     :     0.008783
      f-3     :     0.012334
  1 C s       :     2.772985  s :     2.772985
      pz      :     1.018182  p :     2.998085
      px      :     0.986429
      py      :     0.993473
      dz2     :     0.044856  d :     0.419044
      dxz     :     0.059841
      dyz     :     0.110479
      dx2y2   :     0.105535
      dxy     :     0.098333
      f0      :     0.004283  f :     0.045532
      f+1     :     0.004435
      f-1     :     0.005587
      f+2     :     0.005372
      f-2     :     0.006368
      f+3     :     0.009557
      f-3     :     0.009930
  2 C s       :     2.775524  s :     2.775524
      pz      :     1.014798  p :     3.000752
      px      :     0.986872
      py      :     0.999082
      dz2     :     0.055869  d :     0.399444
      dxz     :     0.088582
      dyz     :     0.071364
      dx2y2   :     0.088733
      dxy     :     0.094896
      f0      :     0.004152  f :     0.044318
      f+1     :     0.005400
      f-1     :     0.006323
      f+2     :     0.004876
      f-2     :     0.004789
      f+3     :     0.010769
      f-3     :     0.008009
  3 C s       :     2.760971  s :     2.760971
      pz      :     1.008125  p :     3.006075
      px      :     0.999822
      py      :     0.998129
      dz2     :     0.095336  d :     0.431032
      dxz     :     0.055310
      dyz     :     0.068532
      dx2y2   :     0.092594
      dxy     :     0.119260
      f0      :     0.006475  f :     0.047271
      f+1     :     0.003437
      f-1     :     0.004229
      f+2     :     0.007233
      f-2     :     0.007638
      f+3     :     0.009651
      f-3     :     0.008607
  4 C s       :     2.769238  s :     2.769238
      pz      :     1.009285  p :     2.990035
      px      :     0.992583
      py      :     0.988166
      dz2     :     0.052592  d :     0.439332
      dxz     :     0.071068
      dyz     :     0.113876
      dx2y2   :     0.097347
      dxy     :     0.104448
      f0      :     0.004227  f :     0.047736
      f+1     :     0.005928
      f-1     :     0.005674
      f+2     :     0.005342
      f-2     :     0.006830
      f+3     :     0.008422
      f-3     :     0.011312
  5 H s       :     0.809120  s :     0.809120
      pz      :     0.027072  p :     0.062304
      px      :     0.021553
      py      :     0.013679
  6 H s       :     0.811670  s :     0.811670
      pz      :     0.029106  p :     0.065379
      px      :     0.022290
      py      :     0.013984
  7 H s       :     0.815993  s :     0.815993
      pz      :     0.024134  p :     0.054175
      px      :     0.010392
      py      :     0.019649
  8 H s       :     0.815107  s :     0.815107
      pz      :     0.032395  p :     0.075347
      px      :     0.018795
      py      :     0.024158
  9 H s       :     0.811130  s :     0.811130
      pz      :     0.031183  p :     0.063359
      px      :     0.018904
      py      :     0.013272
 10 H s       :     0.811634  s :     0.811634
      pz      :     0.029235  p :     0.070450
      px      :     0.019889
      py      :     0.021326
 11 H s       :     0.816770  s :     0.816770
      pz      :     0.021699  p :     0.073321
      px      :     0.025895
      py      :     0.025727
 12 H s       :     0.808227  s :     0.808227
      pz      :     0.034873  p :     0.062906
      px      :     0.014104
      py      :     0.013928
 13 H s       :     0.817826  s :     0.817826
      pz      :     0.028496  p :     0.060102
      px      :     0.012695
      py      :     0.018911
 14 H s       :     0.818858  s :     0.818858
      pz      :     0.024753  p :     0.065894
      px      :     0.018283
      py      :     0.022858
 15 C s       :     2.799992  s :     2.799992
      pz      :     1.003639  p :     2.998875
      px      :     1.004926
      py      :     0.990311
      dz2     :     0.061760  d :     0.386602
      dxz     :     0.091855
      dyz     :     0.072560
      dx2y2   :     0.085940
      dxy     :     0.074489
      f0      :     0.004499  f :     0.041552
      f+1     :     0.006295
      f-1     :     0.005119
      f+2     :     0.006622
      f-2     :     0.004375
      f+3     :     0.006913
      f-3     :     0.007730
 16 C s       :     2.784781  s :     2.784781
      pz      :     1.005485  p :     3.006506
      px      :     1.005408
      py      :     0.995612
      dz2     :     0.085752  d :     0.403886
      dxz     :     0.065125
      dyz     :     0.068157
      dx2y2   :     0.084371
      dxy     :     0.100481
      f0      :     0.005162  f :     0.043617
      f+1     :     0.003569
      f-1     :     0.005294
      f+2     :     0.006014
      f-2     :     0.008349
      f+3     :     0.007592
      f-3     :     0.007637
 17 C s       :     2.767783  s :     2.767783
      pz      :     0.998740  p :     2.986192
      px      :     1.006081
      py      :     0.981371
      dz2     :     0.075360  d :     0.456229
      dxz     :     0.090280
      dyz     :     0.085309
      dx2y2   :     0.113424
      dxy     :     0.091856
      f0      :     0.005113  f :     0.050727
      f+1     :     0.008997
      f-1     :     0.004442
      f+2     :     0.007965
      f-2     :     0.006763
      f+3     :     0.009931
      f-3     :     0.007517
 18 C s       :     2.747448  s :     2.747448
      pz      :     0.991070  p :     2.994207
      px      :     0.995850
      py      :     1.007287
      dz2     :     0.079037  d :     0.469310
      dxz     :     0.072070
      dyz     :     0.112198
      dx2y2   :     0.116697
      dxy     :     0.089309
      f0      :     0.005473  f :     0.055821
      f+1     :     0.005243
      f-1     :     0.008893
      f+2     :     0.009076
      f-2     :     0.006091
      f+3     :     0.010584
      f-3     :     0.010461
 19 C s       :     2.754791  s :     2.754791
      pz      :     0.992426  p :     2.994272
      px      :     0.987567
      py      :     1.014279
      dz2     :     0.067671  d :     0.455809
      dxz     :     0.073686
      dyz     :     0.095544
      dx2y2   :     0.109536
      dxy     :     0.109372
      f0      :     0.007029  f :     0.051692
      f+1     :     0.004906
      f-1     :     0.004866
      f+2     :     0.006762
      f-2     :     0.007412
      f+3     :     0.008676
      f-3     :     0.012040
 20 H s       :     0.816297  s :     0.816297
      pz      :     0.032403  p :     0.064473
      px      :     0.018680
      py      :     0.013389
 21 H s       :     0.812500  s :     0.812500
      pz      :     0.020374  p :     0.060287
      px      :     0.013990
      py      :     0.025923
 22 H s       :     0.817694  s :     0.817694
      pz      :     0.034257  p :     0.063091
      px      :     0.014265
      py      :     0.014569
 23 H s       :     0.814639  s :     0.814639
      pz      :     0.018018  p :     0.066282
      px      :     0.028156
      py      :     0.020108
 24 H s       :     0.813508  s :     0.813508
      pz      :     0.030312  p :     0.060745
      px      :     0.015026
      py      :     0.015406
 25 H s       :     0.807592  s :     0.807592
      pz      :     0.017830  p :     0.055996
      px      :     0.012059
      py      :     0.026107
 26 H s       :     0.807315  s :     0.807315
      pz      :     0.020944  p :     0.070594
      px      :     0.032388
      py      :     0.017262
 27 H s       :     0.813004  s :     0.813004
      pz      :     0.028387  p :     0.057264
      px      :     0.011709
      py      :     0.017168
 28 H s       :     0.802510  s :     0.802510
      pz      :     0.028032  p :     0.071986
      px      :     0.020996
      py      :     0.022958
 29 H s       :     0.809790  s :     0.809790
      pz      :     0.032653  p :     0.062368
      px      :     0.013987
      py      :     0.015728
 30 C s       :     2.808965  s :     2.808965
      pz      :     0.997260  p :     2.991289
      px      :     0.988917
      py      :     1.005112
      dz2     :     0.083941  d :     0.389757
      dxz     :     0.075881
      dyz     :     0.082165
      dx2y2   :     0.057612
      dxy     :     0.090159
      f0      :     0.004830  f :     0.040306
      f+1     :     0.006187
      f-1     :     0.006946
      f+2     :     0.006126
      f-2     :     0.005556
      f+3     :     0.004640
      f-3     :     0.006021
 31 C s       :     2.781367  s :     2.781367
      pz      :     0.997501  p :     2.989784
      px      :     0.997694
      py      :     0.994589
      dz2     :     0.094301  d :     0.442220
      dxz     :     0.085106
      dyz     :     0.111751
      dx2y2   :     0.097701
      dxy     :     0.053362
      f0      :     0.009736  f :     0.048095
      f+1     :     0.006516
      f-1     :     0.005398
      f+2     :     0.007359
      f-2     :     0.009482
      f+3     :     0.004274
      f-3     :     0.005330
 32 C s       :     2.750707  s :     2.750707
      pz      :     1.001001  p :     3.013904
      px      :     1.008484
      py      :     1.004418
      dz2     :     0.097383  d :     0.436398
      dxz     :     0.106009
      dyz     :     0.050292
      dx2y2   :     0.097275
      dxy     :     0.085438
      f0      :     0.005651  f :     0.050360
      f+1     :     0.009411
      f-1     :     0.005822
      f+2     :     0.006989
      f-2     :     0.008921
      f+3     :     0.008052
      f-3     :     0.005516
 33 C s       :     2.757767  s :     2.757767
      pz      :     1.007314  p :     3.001220
      px      :     0.992356
      py      :     1.001549
      dz2     :     0.093523  d :     0.447351
      dxz     :     0.063466
      dyz     :     0.118132
      dx2y2   :     0.088752
      dxy     :     0.083477
      f0      :     0.007235  f :     0.050228
      f+1     :     0.008835
      f-1     :     0.006991
      f+2     :     0.007123
      f-2     :     0.006688
      f+3     :     0.004587
      f-3     :     0.008768
 34 C s       :     2.780295  s :     2.780295
      pz      :     1.006472  p :     3.008059
      px      :     0.992205
      py      :     1.009382
      dz2     :     0.088192  d :     0.404772
      dxz     :     0.108029
      dyz     :     0.065014
      dx2y2   :     0.095990
      dxy     :     0.047547
      f0      :     0.007918  f :     0.043971
      f+1     :     0.005605
      f-1     :     0.007738
      f+2     :     0.005898
      f-2     :     0.007378
      f+3     :     0.003642
      f-3     :     0.005792
 35 H s       :     0.819723  s :     0.819723
      pz      :     0.028701  p :     0.059188
      px      :     0.014591
      py      :     0.015896
 36 H s       :     0.819799  s :     0.819799
      pz      :     0.013725  p :     0.062144
      px      :     0.026393
      py      :     0.022026
 37 H s       :     0.816061  s :     0.816061
      pz      :     0.013222  p :     0.062457
      px      :     0.034046
      py      :     0.015189
 38 H s       :     0.811637  s :     0.811637
      pz      :     0.019034  p :     0.056956
      px      :     0.011020
      py      :     0.026902
 39 H s       :     0.808653  s :     0.808653
      pz      :     0.031404  p :     0.068058
      px      :     0.021804
      py      :     0.014850
 40 H s       :     0.797372  s :     0.797372
      pz      :     0.018228  p :     0.071322
      px      :     0.018350
      py      :     0.034744
 41 H s       :     0.809541  s :     0.809541
      pz      :     0.026165  p :     0.065649
      px      :     0.014192
      py      :     0.025291
 42 H s       :     0.809156  s :     0.809156
      pz      :     0.013177  p :     0.060934
      px      :     0.031186
      py      :     0.016570
 43 H s       :     0.818373  s :     0.818373
      pz      :     0.014576  p :     0.068049
      px      :     0.015196
      py      :     0.038278
 44 H s       :     0.814931  s :     0.814931
      pz      :     0.023011  p :     0.066008
      px      :     0.027785
      py      :     0.015212
 45 C s       :     2.766835  s :     2.766835
      pz      :     1.018416  p :     3.008351
      px      :     0.995131
      py      :     0.994804
      dz2     :     0.057816  d :     0.440061
      dxz     :     0.082352
      dyz     :     0.081260
      dx2y2   :     0.107446
      dxy     :     0.111187
      f0      :     0.005615  f :     0.048488
      f+1     :     0.006613
      f-1     :     0.003833
      f+2     :     0.005348
      f-2     :     0.006303
      f+3     :     0.008323
      f-3     :     0.012454
 46 C s       :     2.787224  s :     2.787224
      pz      :     1.000132  p :     2.995216
      px      :     1.001033
      py      :     0.994051
      dz2     :     0.056803  d :     0.418622
      dxz     :     0.085382
      dyz     :     0.082154
      dx2y2   :     0.098302
      dxy     :     0.095981
      f0      :     0.004916  f :     0.046588
      f+1     :     0.004627
      f-1     :     0.005250
      f+2     :     0.006763
      f-2     :     0.005571
      f+3     :     0.009880
      f-3     :     0.009581
 47 C s       :     2.781275  s :     2.781275
      pz      :     1.007121  p :     2.997993
      px      :     0.996666
      py      :     0.994207
      dz2     :     0.059022  d :     0.426794
      dxz     :     0.093484
      dyz     :     0.067696
      dx2y2   :     0.101608
      dxy     :     0.104984
      f0      :     0.004739  f :     0.046733
      f+1     :     0.005393
      f-1     :     0.004973
      f+2     :     0.005390
      f-2     :     0.006077
      f+3     :     0.011524
      f-3     :     0.008637
 48 C s       :     2.776244  s :     2.776244
      pz      :     1.005258  p :     2.994473
      px      :     0.996706
      py      :     0.992508
      dz2     :     0.068728  d :     0.424146
      dxz     :     0.060948
      dyz     :     0.089978
      dx2y2   :     0.103442
      dxy     :     0.101049
      f0      :     0.005876  f :     0.046429
      f+1     :     0.004052
      f-1     :     0.004375
      f+2     :     0.005316
      f-2     :     0.006449
      f+3     :     0.011370
      f-3     :     0.008991
 49 C s       :     2.759320  s :     2.759320
      pz      :     1.014367  p :     3.005402
      px      :     0.997098
      py      :     0.993938
      dz2     :     0.076613  d :     0.434819
      dxz     :     0.084141
      dyz     :     0.067455
      dx2y2   :     0.108761
      dxy     :     0.097849
      f0      :     0.006153  f :     0.048358
      f+1     :     0.004389
      f-1     :     0.004729
      f+2     :     0.007261
      f-2     :     0.006117
      f+3     :     0.009129
      f-3     :     0.010579
 50 H s       :     0.809074  s :     0.809074
      pz      :     0.030557  p :     0.062271
      px      :     0.016533
      py      :     0.015182
 51 H s       :     0.815203  s :     0.815203
      pz      :     0.023252  p :     0.067035
      px      :     0.016660
      py      :     0.027123
 52 H s       :     0.809076  s :     0.809076
      pz      :     0.027472  p :     0.063898
      px      :     0.017352
      py      :     0.019075
 53 H s       :     0.815929  s :     0.815929
      pz      :     0.027755  p :     0.052105
      px      :     0.012897
      py      :     0.011453
 54 H s       :     0.811358  s :     0.811358
      pz      :     0.029579  p :     0.057804
      px      :     0.016570
      py      :     0.011655
 55 H s       :     0.810325  s :     0.810325
      pz      :     0.026367  p :     0.064239
      px      :     0.020127
      py      :     0.017746
 56 H s       :     0.811757  s :     0.811757
      pz      :     0.023526  p :     0.064609
      px      :     0.014536
      py      :     0.026547
 57 H s       :     0.811520  s :     0.811520
      pz      :     0.032511  p :     0.059951
      px      :     0.012319
      py      :     0.015121
 58 H s       :     0.816122  s :     0.816122
      pz      :     0.035692  p :     0.067979
      px      :     0.017242
      py      :     0.015046
 59 H s       :     0.811807  s :     0.811807
      pz      :     0.025001  p :     0.070138
      px      :     0.028844
      py      :     0.016293
 60 C s       :     2.753823  s :     2.753823
      pz      :     1.007899  p :     2.989792
      px      :     0.983703
      py      :     0.998190
      dz2     :     0.098300  d :     0.469566
      dxz     :     0.094513
      dyz     :     0.112148
      dx2y2   :     0.075727
      dxy     :     0.088879
      f0      :     0.009489  f :     0.053458
      f+1     :     0.011882
      f-1     :     0.006505
      f+2     :     0.007998
      f-2     :     0.005705
      f+3     :     0.005269
      f-3     :     0.006611
 61 C s       :     2.762759  s :     2.762759
      pz      :     0.984900  p :     2.991568
      px      :     1.004439
      py      :     1.002228
      dz2     :     0.070428  d :     0.439875
      dxz     :     0.110981
      dyz     :     0.105865
      dx2y2   :     0.073277
      dxy     :     0.079325
      f0      :     0.010099  f :     0.049730
      f+1     :     0.007267
      f-1     :     0.005721
      f+2     :     0.005729
      f-2     :     0.007987
      f+3     :     0.008563
      f-3     :     0.004364
 62 C s       :     2.754273  s :     2.754273
      pz      :     1.000635  p :     3.003928
      px      :     1.003443
      py      :     0.999850
      dz2     :     0.127563  d :     0.443082
      dxz     :     0.088816
      dyz     :     0.081094
      dx2y2   :     0.111976
      dxy     :     0.033633
      f0      :     0.007852  f :     0.049312
      f+1     :     0.009492
      f-1     :     0.008928
      f+2     :     0.006231
      f-2     :     0.008539
      f+3     :     0.003856
      f-3     :     0.004414
 63 C s       :     2.775944  s :     2.775944
      pz      :     0.997163  p :     2.997637
      px      :     0.998767
      py      :     1.001708
      dz2     :     0.058837  d :     0.406831
      dxz     :     0.100242
      dyz     :     0.107206
      dx2y2   :     0.055481
      dxy     :     0.085065
      f0      :     0.008303  f :     0.045531
      f+1     :     0.007182
      f-1     :     0.005825
      f+2     :     0.005704
      f-2     :     0.007414
      f+3     :     0.006386
      f-3     :     0.004718
 64 C s       :     2.763020  s :     2.763020
      pz      :     1.015389  p :     2.999543
      px      :     0.991603
      py      :     0.992550
      dz2     :     0.104347  d :     0.440496
      dxz     :     0.100244
      dyz     :     0.088735
      dx2y2   :     0.099552
      dxy     :     0.047618
      f0      :     0.007898  f :     0.048559
      f+1     :     0.008701
      f-1     :     0.010387
      f+2     :     0.006318
      f-2     :     0.006198
      f+3     :     0.005026
      f-3     :     0.004031
 65 H s       :     0.809553  s :     0.809553
      pz      :     0.021991  p :     0.066760
      px      :     0.014894
      py      :     0.029875
 66 H s       :     0.814712  s :     0.814712
      pz      :     0.011759  p :     0.054791
      px      :     0.025391
      py      :     0.017640
 67 H s       :     0.810279  s :     0.810279
      pz      :     0.017669  p :     0.061696
      px      :     0.016166
      py      :     0.027861
 68 H s       :     0.813558  s :     0.813558
      pz      :     0.022252  p :     0.062414
      px      :     0.021118
      py      :     0.019045
 69 H s       :     0.806811  s :     0.806811
      pz      :     0.013990  p :     0.063957
      px      :     0.015140
      py      :     0.034827
 70 H s       :     0.811504  s :     0.811504
      pz      :     0.014776  p :     0.070022
      px      :     0.037763
      py      :     0.017482
 71 H s       :     0.816390  s :     0.816390
      pz      :     0.021318  p :     0.062590
      px      :     0.019150
      py      :     0.022121
 72 H s       :     0.812968  s :     0.812968
      pz      :     0.019803  p :     0.066245
      px      :     0.022156
      py      :     0.024286
 73 H s       :     0.811204  s :     0.811204
      pz      :     0.017595  p :     0.067724
      px      :     0.034626
      py      :     0.015503
 74 H s       :     0.809372  s :     0.809372
      pz      :     0.013474  p :     0.062655
      px      :     0.014662
      py      :     0.034519
 75 C s       :     2.784922  s :     2.784922
      pz      :     1.004849  p :     2.996497
      px      :     0.992037
      py      :     0.999610
      dz2     :     0.088584  d :     0.404056
      dxz     :     0.084608
      dyz     :     0.058657
      dx2y2   :     0.082605
      dxy     :     0.089602
      f0      :     0.004784  f :     0.042520
      f+1     :     0.006613
      f-1     :     0.006202
      f+2     :     0.006760
      f-2     :     0.004725
      f+3     :     0.007690
      f-3     :     0.005747
 76 C s       :     2.764173  s :     2.764173
      pz      :     1.013032  p :     3.014218
      px      :     0.987209
      py      :     1.013977
      dz2     :     0.109415  d :     0.431251
      dxz     :     0.095161
      dyz     :     0.046975
      dx2y2   :     0.096282
      dxy     :     0.083418
      f0      :     0.005791  f :     0.048442
      f+1     :     0.008302
      f-1     :     0.006321
      f+2     :     0.008299
      f-2     :     0.006343
      f+3     :     0.006271
      f-3     :     0.007115
 77 C s       :     2.782782  s :     2.782782
      pz      :     1.005358  p :     2.994967
      px      :     0.986292
      py      :     1.003318
      dz2     :     0.076259  d :     0.423267
      dxz     :     0.098097
      dyz     :     0.093179
      dx2y2   :     0.052312
      dxy     :     0.103419
      f0      :     0.008713  f :     0.045900
      f+1     :     0.006195
      f-1     :     0.004785
      f+2     :     0.008083
      f-2     :     0.006760
      f+3     :     0.005442
      f-3     :     0.005923
 78 C s       :     2.790670  s :     2.790670
      pz      :     0.994134  p :     3.002548
      px      :     0.991624
      py      :     1.016790
      dz2     :     0.094518  d :     0.405737
      dxz     :     0.087798
      dyz     :     0.040118
      dx2y2   :     0.095615
      dxy     :     0.087688
      f0      :     0.003222  f :     0.044023
      f+1     :     0.007173
      f-1     :     0.004879
      f+2     :     0.007385
      f-2     :     0.008374
      f+3     :     0.006174
      f-3     :     0.006816
 79 C s       :     2.770529  s :     2.770529
      pz      :     1.010411  p :     3.014989
      px      :     1.004595
      py      :     0.999982
      dz2     :     0.065635  d :     0.417661
      dxz     :     0.106833
      dyz     :     0.074838
      dx2y2   :     0.097197
      dxy     :     0.073157
      f0      :     0.007197  f :     0.045783
      f+1     :     0.007287
      f-1     :     0.004260
      f+2     :     0.006697
      f-2     :     0.006067
      f+3     :     0.007771
      f-3     :     0.006505
 80 H s       :     0.813804  s :     0.813804
      pz      :     0.033187  p :     0.067659
      px      :     0.017523
      py      :     0.016949
 81 H s       :     0.814156  s :     0.814156
      pz      :     0.012130  p :     0.059038
      px      :     0.015883
      py      :     0.031024
 82 H s       :     0.808940  s :     0.808940
      pz      :     0.015618  p :     0.065409
      px      :     0.016422
      py      :     0.033369
 83 H s       :     0.815528  s :     0.815528
      pz      :     0.033230  p :     0.067910
      px      :     0.017575
      py      :     0.017105
 84 H s       :     0.818451  s :     0.818451
      pz      :     0.021662  p :     0.061920
      px      :     0.017393
      py      :     0.022866
 85 H s       :     0.819305  s :     0.819305
      pz      :     0.017046  p :     0.065213
      px      :     0.025135
      py      :     0.023032
 86 H s       :     0.814982  s :     0.814982
      pz      :     0.030875  p :     0.056259
      px      :     0.011378
      py      :     0.014006
 87 H s       :     0.810267  s :     0.810267
      pz      :     0.015964  p :     0.069897
      px      :     0.017546
      py      :     0.036387
 88 H s       :     0.813539  s :     0.813539
      pz      :     0.024558  p :     0.071019
      px      :     0.029466
      py      :     0.016995
 89 H s       :     0.807641  s :     0.807641
      pz      :     0.015882  p :     0.061213
      px      :     0.014682
      py      :     0.030649


                      *****************************
                      * 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      6.1514     6.0000    -0.1514     3.9975     3.6812     0.3162
  1 C      6.1957     6.0000    -0.1957     4.0262     3.7035     0.3227
  2 C      6.1304     6.0000    -0.1304     4.0003     3.6813     0.3190
  3 C      6.0832     6.0000    -0.0832     3.9772     3.6603     0.3169
  4 C      6.2072     6.0000    -0.2072     4.0154     3.6883     0.3270
  5 H      0.9340     1.0000     0.0660     0.9922     0.9375     0.0547
  6 H      0.9019     1.0000     0.0981     0.9861     0.9355     0.0505
  7 H      0.9060     1.0000     0.0940     0.9830     0.9277     0.0552
  8 H      0.9165     1.0000     0.0835     0.9884     0.9382     0.0501
  9 H      0.9085     1.0000     0.0915     0.9887     0.9371     0.0516
 10 H      0.9111     1.0000     0.0889     0.9888     0.9397     0.0492
 11 H      0.9335     1.0000     0.0665     1.0099     0.9585     0.0514
 12 H      0.9875     1.0000     0.0125     1.0381     0.9808     0.0573
 13 H      0.9255     1.0000     0.0745     0.9862     0.9319     0.0542
 14 H      0.9112     1.0000     0.0888     0.9804     0.9285     0.0519
 15 C      6.2073     6.0000    -0.2073     4.0157     3.6818     0.3339
 16 C      6.1773     6.0000    -0.1773     3.9895     3.6629     0.3267
 17 C      6.1817     6.0000    -0.1817     3.9965     3.6754     0.3210
 18 C      6.1564     6.0000    -0.1564     4.0281     3.7194     0.3087
 19 C      6.1004     6.0000    -0.1004     3.9809     3.6709     0.3100
 20 H      0.9105     1.0000     0.0895     0.9859     0.9338     0.0521
 21 H      0.9154     1.0000     0.0846     0.9960     0.9418     0.0542
 22 H      0.9046     1.0000     0.0954     0.9839     0.9319     0.0520
 23 H      0.9310     1.0000     0.0690     0.9994     0.9459     0.0535
 24 H      0.9087     1.0000     0.0913     0.9826     0.9297     0.0529
 25 H      0.9195     1.0000     0.0805     0.9804     0.9242     0.0562
 26 H      0.9225     1.0000     0.0775     0.9916     0.9427     0.0489
 27 H      0.9207     1.0000     0.0793     0.9821     0.9293     0.0528
 28 H      0.9266     1.0000     0.0734     0.9926     0.9427     0.0499
 29 H      0.9199     1.0000     0.0801     0.9896     0.9376     0.0520
 30 C      6.1953     6.0000    -0.1953     3.9835     3.6488     0.3347
 31 C      6.1877     6.0000    -0.1877     3.9725     3.6460     0.3264
 32 C      6.1450     6.0000    -0.1450     4.0171     3.7057     0.3114
 33 C      6.1371     6.0000    -0.1371     3.9880     3.6740     0.3140
 34 C      6.1994     6.0000    -0.1994     3.9812     3.6560     0.3252
 35 H      0.9095     1.0000     0.0905     0.9815     0.9272     0.0544
 36 H      0.9094     1.0000     0.0906     0.9856     0.9322     0.0534
 37 H      0.9108     1.0000     0.0892     0.9825     0.9296     0.0529
 38 H      0.9162     1.0000     0.0838     0.9798     0.9236     0.0561
 39 H      0.9004     1.0000     0.0996     0.9857     0.9363     0.0494
 40 H      0.9123     1.0000     0.0877     0.9877     0.9375     0.0501
 41 H      0.9448     1.0000     0.0552     1.0093     0.9547     0.0546
 42 H      0.9111     1.0000     0.0889     0.9778     0.9253     0.0525
 43 H      0.9012     1.0000     0.0988     0.9814     0.9307     0.0508
 44 H      0.9196     1.0000     0.0804     0.9858     0.9336     0.0523
 45 C      6.1988     6.0000    -0.1988     3.9610     3.6337     0.3273
 46 C      6.1767     6.0000    -0.1767     4.0014     3.6737     0.3277
 47 C      6.1594     6.0000    -0.1594     3.9814     3.6573     0.3240
 48 C      6.1964     6.0000    -0.1964     4.0335     3.7124     0.3211
 49 C      6.1363     6.0000    -0.1363     3.9822     3.6660     0.3162
 50 H      0.9296     1.0000     0.0704     0.9849     0.9297     0.0552
 51 H      0.9009     1.0000     0.0991     0.9802     0.9294     0.0508
 52 H      0.9203     1.0000     0.0797     0.9904     0.9370     0.0534
 53 H      0.8951     1.0000     0.1049     0.9764     0.9213     0.0551
 54 H      0.8992     1.0000     0.1008     0.9795     0.9258     0.0536
 55 H      0.9149     1.0000     0.0851     0.9868     0.9351     0.0517
 56 H      0.9052     1.0000     0.0948     0.9891     0.9379     0.0512
 57 H      0.9143     1.0000     0.0857     0.9836     0.9304     0.0532
 58 H      0.9316     1.0000     0.0684     0.9939     0.9419     0.0520
 59 H      0.9130     1.0000     0.0870     0.9849     0.9357     0.0493
 60 C      6.1555     6.0000    -0.1555     3.9970     3.6811     0.3159
 61 C      6.1712     6.0000    -0.1712     4.0298     3.7145     0.3154
 62 C      6.1739     6.0000    -0.1739     4.0204     3.7060     0.3144
 63 C      6.1434     6.0000    -0.1434     4.0079     3.6873     0.3206
 64 C      6.1703     6.0000    -0.1703     3.9762     3.6520     0.3243
 65 H      0.9124     1.0000     0.0876     0.9833     0.9326     0.0507
 66 H      0.9162     1.0000     0.0838     0.9794     0.9237     0.0556
 67 H      0.9205     1.0000     0.0795     0.9851     0.9323     0.0529
 68 H      0.9088     1.0000     0.0912     0.9835     0.9318     0.0517
 69 H      0.9177     1.0000     0.0823     0.9823     0.9291     0.0532
 70 H      0.9039     1.0000     0.0961     0.9854     0.9358     0.0495
 71 H      0.9260     1.0000     0.0740     0.9910     0.9376     0.0534
 72 H      0.9187     1.0000     0.0813     0.9925     0.9407     0.0517
 73 H      0.9219     1.0000     0.0781     0.9813     0.9280     0.0533
 74 H      0.9443     1.0000     0.0557     1.0020     0.9466     0.0553
 75 C      6.1920     6.0000    -0.1920     4.0198     3.6934     0.3264
 76 C      6.1287     6.0000    -0.1287     3.9232     3.6074     0.3157
 77 C      6.2018     6.0000    -0.2018     3.9811     3.6501     0.3310
 78 C      6.1646     6.0000    -0.1646     3.9774     3.6484     0.3290
 79 C      6.1955     6.0000    -0.1955     4.0069     3.6879     0.3190
 80 H      0.9078     1.0000     0.0922     0.9890     0.9384     0.0506
 81 H      0.9048     1.0000     0.0952     0.9823     0.9275     0.0548
 82 H      0.9479     1.0000     0.0521     1.0046     0.9488     0.0558
 83 H      0.9086     1.0000     0.0914     0.9839     0.9337     0.0502
 84 H      0.9169     1.0000     0.0831     0.9821     0.9284     0.0537
 85 H      0.9092     1.0000     0.0908     0.9802     0.9288     0.0514
 86 H      0.9005     1.0000     0.0995     0.9784     0.9231     0.0554
 87 H      0.9112     1.0000     0.0888     0.9870     0.9369     0.0501
 88 H      0.8971     1.0000     0.1029     0.9904     0.9413     0.0491
 89 H      0.9112     1.0000     0.0888     0.9813     0.9279     0.0534

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9045 B(  0-C ,  4-C ) :   0.9055 B(  0-C ,  5-H ) :   0.9629 
B(  0-C ,  6-H ) :   0.9466 B(  1-C ,  2-C ) :   0.9155 B(  1-C ,  7-H ) :   0.9407 
B(  1-C ,  8-H ) :   0.9651 B(  2-C ,  3-C ) :   0.8967 B(  2-C ,  9-H ) :   0.9461 
B(  2-C , 10-H ) :   0.9496 B(  3-C ,  4-C ) :   0.8976 B(  3-C , 11-H ) :   0.9668 
B(  3-C , 12-H ) :   0.9548 B(  4-C , 13-H ) :   0.9519 B(  4-C , 14-H ) :   0.9571 
B( 15-C , 16-C ) :   0.9053 B( 15-C , 19-C ) :   0.9105 B( 15-C , 20-H ) :   0.9424 
B( 15-C , 21-H ) :   0.9436 B( 16-C , 17-C ) :   0.9027 B( 16-C , 22-H ) :   0.9420 
B( 16-C , 23-H ) :   0.9521 B( 17-C , 18-C ) :   0.9163 B( 17-C , 24-H ) :   0.9487 
B( 17-C , 25-H ) :   0.9525 B( 18-C , 19-C ) :   0.9124 B( 18-C , 26-H ) :   0.9553 
B( 18-C , 27-H ) :   0.9486 B( 19-C , 28-H ) :   0.9607 B( 19-C , 29-H ) :   0.9460 
B( 30-C , 31-C ) :   0.8935 B( 30-C , 34-C ) :   0.8937 B( 30-C , 35-H ) :   0.9501 
B( 30-C , 36-H ) :   0.9462 B( 31-C , 32-C ) :   0.9032 B( 31-C , 37-H ) :   0.9478 
B( 31-C , 38-H ) :   0.9546 B( 32-C , 33-C ) :   0.9129 B( 32-C , 39-H ) :   0.9481 
B( 32-C , 40-H ) :   0.9584 B( 33-C , 34-C ) :   0.8939 B( 33-C , 41-H ) :   0.9581 
B( 33-C , 42-H ) :   0.9511 B( 34-C , 43-H ) :   0.9480 B( 34-C , 44-H ) :   0.9572 
B( 45-C , 46-C ) :   0.8971 B( 45-C , 49-C ) :   0.8872 B( 45-C , 50-H ) :   0.9527 
B( 45-C , 51-H ) :   0.9462 B( 46-C , 47-C ) :   0.9069 B( 46-C , 52-H ) :   0.9555 
B( 46-C , 53-H ) :   0.9339 B( 47-C , 48-C ) :   0.9121 B( 47-C , 54-H ) :   0.9415 
B( 47-C , 55-H ) :   0.9515 B( 48-C , 49-C ) :   0.9183 B( 48-C , 56-H ) :   0.9464 
B( 48-C , 57-H ) :   0.9506 B( 49-C , 58-H ) :   0.9549 B( 49-C , 59-H ) :   0.9539 
B( 60-C , 61-C ) :   0.9243 B( 60-C , 64-C ) :   0.8941 B( 60-C , 65-H ) :   0.9500 
B( 60-C , 66-H ) :   0.9547 B( 61-C , 62-C ) :   0.9128 B( 61-C , 67-H ) :   0.9564 
B( 61-C , 68-H ) :   0.9466 B( 62-C , 63-C ) :   0.9166 B( 62-C , 69-H ) :   0.9593 
B( 62-C , 70-H ) :   0.9546 B( 63-C , 64-C ) :   0.9045 B( 63-C , 71-H ) :   0.9448 
B( 63-C , 72-H ) :   0.9500 B( 64-C , 73-H ) :   0.9541 B( 64-C , 74-H ) :   0.9508 
B( 75-C , 76-C ) :   0.8948 B( 75-C , 79-C ) :   0.9061 B( 75-C , 80-H ) :   0.9552 
B( 75-C , 81-H ) :   0.9521 B( 76-C , 77-C ) :   0.8755 B( 76-C , 82-H ) :   0.9554 
B( 76-C , 83-H ) :   0.9519 B( 77-C , 78-C ) :   0.8971 B( 77-C , 84-H ) :   0.9604 
B( 77-C , 85-H ) :   0.9466 B( 78-C , 79-C ) :   0.9063 B( 78-C , 86-H ) :   0.9391 
B( 78-C , 87-H ) :   0.9541 B( 79-C , 88-H ) :   0.9486 B( 79-C , 89-H ) :   0.9542 



                *******************************************
                * 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 :   -0.202426
   1 C :   -0.242755
   2 C :   -0.181405
   3 C :   -0.159151
   4 C :   -0.250500
   5 H :    0.095826
   6 H :    0.120610
   7 H :    0.116819
   8 H :    0.108152
   9 H :    0.112326
  10 H :    0.111781
  11 H :    0.096769
  12 H :    0.053885
  13 H :    0.102053
  14 H :    0.114880
  15 C :   -0.249597
  16 C :   -0.232342
  17 C :   -0.229158
  18 C :   -0.205671
  19 C :   -0.161103
  20 H :    0.112735
  21 H :    0.110678
  22 H :    0.118858
  23 H :    0.101277
  24 H :    0.114703
  25 H :    0.106414
  26 H :    0.104298
  27 H :    0.103551
  28 H :    0.098158
  29 H :    0.105274
  30 C :   -0.238418
  31 C :   -0.234169
  32 C :   -0.199519
  33 C :   -0.201556
  34 C :   -0.245860
  35 H :    0.113860
  36 H :    0.114395
  37 H :    0.113192
  38 H :    0.108574
  39 H :    0.122860
  40 H :    0.113128
  41 H :    0.091253
  42 H :    0.112703
  43 H :    0.122243
  44 H :    0.107888
  45 C :   -0.249681
  46 C :   -0.221167
  47 C :   -0.209700
  48 C :   -0.232382
  49 C :   -0.200058
  50 H :    0.095968
  51 H :    0.126047
  52 H :    0.106676
  53 H :    0.123231
  54 H :    0.122938
  55 H :    0.108051
  56 H :    0.118200
  57 H :    0.108958
  58 H :    0.097819
  59 H :    0.111205
  60 C :   -0.206080
  61 C :   -0.221606
  62 C :   -0.225996
  63 C :   -0.200892
  64 C :   -0.223518
  65 H :    0.112779
  66 H :    0.109538
  67 H :    0.105641
  68 H :    0.114468
  69 H :    0.109862
  70 H :    0.121116
  71 H :    0.101624
  72 H :    0.106215
  73 H :    0.106644
  74 H :    0.084748
  75 C :   -0.235334
  76 C :   -0.191540
  77 C :   -0.248928
  78 C :   -0.209007
  79 C :   -0.244339
  80 H :    0.114506
  81 H :    0.118893
  82 H :    0.088936
  83 H :    0.116136
  84 H :    0.110395
  85 H :    0.113677
  86 H :    0.120579
  87 H :    0.109273
  88 H :    0.126011
  89 H :    0.114579
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.275410
   1 C :   -0.255429
   2 C :   -0.239049
   3 C :   -0.264526
   4 C :   -0.265947
   5 H :    0.139164
   6 H :    0.132586
   7 H :    0.142443
   8 H :    0.117056
   9 H :    0.134722
  10 H :    0.126698
  11 H :    0.118322
  12 H :    0.139578
  13 H :    0.133542
  14 H :    0.124637
  15 C :   -0.246483
  16 C :   -0.259063
  17 C :   -0.281898
  18 C :   -0.286647
  19 C :   -0.275712
  20 H :    0.128454
  21 H :    0.137366
  22 H :    0.128893
  23 H :    0.128593
  24 H :    0.136352
  25 H :    0.148553
  26 H :    0.130862
  27 H :    0.140206
  28 H :    0.134045
  29 H :    0.138336
  30 C :   -0.250134
  31 C :   -0.281844
  32 C :   -0.270936
  33 C :   -0.276716
  34 C :   -0.256503
  35 H :    0.131468
  36 H :    0.128425
  37 H :    0.131382
  38 H :    0.143151
  39 H :    0.132399
  40 H :    0.140117
  41 H :    0.134218
  42 H :    0.140249
  43 H :    0.122705
  44 H :    0.128894
  45 C :   -0.283826
  46 C :   -0.268341
  47 C :   -0.272897
  48 C :   -0.260878
  49 C :   -0.267416
  50 H :    0.139382
  51 H :    0.127170
  52 H :    0.136999
  53 H :    0.143460
  54 H :    0.141360
  55 H :    0.135185
  56 H :    0.133732
  57 H :    0.138898
  58 H :    0.124818
  59 H :    0.127009
  60 C :   -0.286912
  61 C :   -0.263987
  62 C :   -0.270114
  63 C :   -0.245409
  64 C :   -0.271068
  65 H :    0.133589
  66 H :    0.141482
  67 H :    0.138186
  68 H :    0.134072
  69 H :    0.139937
  70 H :    0.127722
  71 H :    0.130429
  72 H :    0.130040
  73 H :    0.130782
  74 H :    0.138160
  75 C :   -0.248001
  76 C :   -0.277791
  77 C :   -0.266568
  78 C :   -0.262294
  79 C :   -0.269085
  80 H :    0.127618
  81 H :    0.137596
  82 H :    0.135412
  83 H :    0.125820
  84 H :    0.129456
  85 H :    0.125276
  86 H :    0.139485
  87 H :    0.128185
  88 H :    0.124140
  89 H :    0.142066

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765791  s :     2.765791
      pz      :     1.022406  p :     3.025362
      px      :     0.996659
      py      :     1.006297
      dz2     :     0.043478  d :     0.434543
      dxz     :     0.112421
      dyz     :     0.068645
      dx2y2   :     0.108905
      dxy     :     0.101094
      f0      :     0.004877  f :     0.049714
      f+1     :     0.005696
      f-1     :     0.004324
      f+2     :     0.007011
      f-2     :     0.006670
      f+3     :     0.008643
      f-3     :     0.012491
  1 C s       :     2.778983  s :     2.778983
      pz      :     1.033572  p :     3.021990
      px      :     0.987530
      py      :     1.000887
      dz2     :     0.041645  d :     0.409182
      dxz     :     0.060977
      dyz     :     0.105850
      dx2y2   :     0.104983
      dxy     :     0.095727
      f0      :     0.004323  f :     0.045275
      f+1     :     0.004429
      f-1     :     0.005297
      f+2     :     0.005283
      f-2     :     0.006420
      f+3     :     0.009590
      f-3     :     0.009932
  2 C s       :     2.781698  s :     2.781698
      pz      :     1.027030  p :     3.024074
      px      :     0.993886
      py      :     1.003158
      dz2     :     0.052784  d :     0.389190
      dxz     :     0.085964
      dyz     :     0.070228
      dx2y2   :     0.086496
      dxy     :     0.093718
      f0      :     0.004169  f :     0.044088
      f+1     :     0.005176
      f-1     :     0.006255
      f+2     :     0.004896
      f-2     :     0.004733
      f+3     :     0.010916
      f-3     :     0.007942
  3 C s       :     2.767002  s :     2.767002
      pz      :     1.021930  p :     3.029424
      px      :     1.005596
      py      :     1.001898
      dz2     :     0.090471  d :     0.421151
      dxz     :     0.054669
      dyz     :     0.067878
      dx2y2   :     0.090910
      dxy     :     0.117221
      f0      :     0.006232  f :     0.046950
      f+1     :     0.003470
      f-1     :     0.004183
      f+2     :     0.007359
      f-2     :     0.007501
      f+3     :     0.009652
      f-3     :     0.008552
  4 C s       :     2.775271  s :     2.775271
      pz      :     1.024946  p :     3.013388
      px      :     0.994631
      py      :     0.993811
      dz2     :     0.050355  d :     0.429846
      dxz     :     0.070523
      dyz     :     0.109877
      dx2y2   :     0.096524
      dxy     :     0.102566
      f0      :     0.004236  f :     0.047442
      f+1     :     0.005891
      f-1     :     0.005460
      f+2     :     0.005322
      f-2     :     0.006762
      f+3     :     0.008355
      f-3     :     0.011416
  5 H s       :     0.797148  s :     0.797148
      pz      :     0.027360  p :     0.063688
      px      :     0.021991
      py      :     0.014338
  6 H s       :     0.800761  s :     0.800761
      pz      :     0.029362  p :     0.066653
      px      :     0.022653
      py      :     0.014638
  7 H s       :     0.802172  s :     0.802172
      pz      :     0.024437  p :     0.055385
      px      :     0.010933
      py      :     0.020015
  8 H s       :     0.806269  s :     0.806269
      pz      :     0.032590  p :     0.076675
      px      :     0.019435
      py      :     0.024650
  9 H s       :     0.800783  s :     0.800783
      pz      :     0.031204  p :     0.064495
      px      :     0.019428
      py      :     0.013863
 10 H s       :     0.801609  s :     0.801609
      pz      :     0.029338  p :     0.071694
      px      :     0.020526
      py      :     0.021829
 11 H s       :     0.806800  s :     0.806800
      pz      :     0.022289  p :     0.074878
      px      :     0.026433
      py      :     0.026156
 12 H s       :     0.796205  s :     0.796205
      pz      :     0.034969  p :     0.064217
      px      :     0.014717
      py      :     0.014531
 13 H s       :     0.804979  s :     0.804979
      pz      :     0.028836  p :     0.061479
      px      :     0.013296
      py      :     0.019347
 14 H s       :     0.808056  s :     0.808056
      pz      :     0.025146  p :     0.067307
      px      :     0.018864
      py      :     0.023297
 15 C s       :     2.806664  s :     2.806664
      pz      :     1.013835  p :     3.022076
      px      :     1.009349
      py      :     0.998892
      dz2     :     0.060316  d :     0.376404
      dxz     :     0.090299
      dyz     :     0.068190
      dx2y2   :     0.082679
      dxy     :     0.074919
      f0      :     0.004437  f :     0.041340
      f+1     :     0.006142
      f-1     :     0.005153
      f+2     :     0.006548
      f-2     :     0.004355
      f+3     :     0.006868
      f-3     :     0.007836
 16 C s       :     2.791041  s :     2.791041
      pz      :     1.017369  p :     3.031005
      px      :     1.012059
      py      :     1.001578
      dz2     :     0.082260  d :     0.393642
      dxz     :     0.064706
      dyz     :     0.065509
      dx2y2   :     0.083762
      dxy     :     0.097406
      f0      :     0.005021  f :     0.043375
      f+1     :     0.003523
      f-1     :     0.005282
      f+2     :     0.005984
      f-2     :     0.008352
      f+3     :     0.007746
      f-3     :     0.007466
 17 C s       :     2.773276  s :     2.773276
      pz      :     1.010517  p :     3.011375
      px      :     1.008389
      py      :     0.992468
      dz2     :     0.073640  d :     0.446817
      dxz     :     0.088461
      dyz     :     0.082013
      dx2y2   :     0.112428
      dxy     :     0.090275
      f0      :     0.005063  f :     0.050430
      f+1     :     0.008894
      f-1     :     0.004442
      f+2     :     0.007906
      f-2     :     0.006706
      f+3     :     0.010002
      f-3     :     0.007417
 18 C s       :     2.752803  s :     2.752803
      pz      :     1.003587  p :     3.018377
      px      :     1.003472
      py      :     1.011318
      dz2     :     0.077489  d :     0.459842
      dxz     :     0.068864
      dyz     :     0.110367
      dx2y2   :     0.114701
      dxy     :     0.088421
      f0      :     0.005424  f :     0.055625
      f+1     :     0.005317
      f-1     :     0.008712
      f+2     :     0.008966
      f-2     :     0.006109
      f+3     :     0.010556
      f-3     :     0.010541
 19 C s       :     2.760302  s :     2.760302
      pz      :     1.004878  p :     3.017741
      px      :     0.992181
      py      :     1.020682
      dz2     :     0.062806  d :     0.446287
      dxz     :     0.073400
      dyz     :     0.093739
      dx2y2   :     0.107567
      dxy     :     0.108775
      f0      :     0.006954  f :     0.051382
      f+1     :     0.004840
      f-1     :     0.004706
      f+2     :     0.006781
      f-2     :     0.007345
      f+3     :     0.008581
      f-3     :     0.012175
 20 H s       :     0.805989  s :     0.805989
      pz      :     0.032331  p :     0.065557
      px      :     0.019187
      py      :     0.014040
 21 H s       :     0.801430  s :     0.801430
      pz      :     0.020478  p :     0.061204
      px      :     0.014565
      py      :     0.026161
 22 H s       :     0.806894  s :     0.806894
      pz      :     0.034254  p :     0.064213
      px      :     0.014822
      py      :     0.015137
 23 H s       :     0.803912  s :     0.803912
      pz      :     0.018482  p :     0.067495
      px      :     0.028410
      py      :     0.020604
 24 H s       :     0.801640  s :     0.801640
      pz      :     0.030464  p :     0.062009
      px      :     0.015579
      py      :     0.015965
 25 H s       :     0.794139  s :     0.794139
      pz      :     0.018187  p :     0.057308
      px      :     0.012684
      py      :     0.026436
 26 H s       :     0.797046  s :     0.797046
      pz      :     0.021457  p :     0.072092
      px      :     0.032678
      py      :     0.017957
 27 H s       :     0.801233  s :     0.801233
      pz      :     0.028562  p :     0.058561
      px      :     0.012336
      py      :     0.017663
 28 H s       :     0.792547  s :     0.792547
      pz      :     0.028292  p :     0.073408
      px      :     0.021564
      py      :     0.023552
 29 H s       :     0.797905  s :     0.797905
      pz      :     0.032680  p :     0.063759
      px      :     0.014652
      py      :     0.016426
 30 C s       :     2.815397  s :     2.815397
      pz      :     1.005120  p :     3.015264
      px      :     0.996727
      py      :     1.013418
      dz2     :     0.082252  d :     0.379438
      dxz     :     0.074311
      dyz     :     0.078597
      dx2y2   :     0.058652
      dxy     :     0.085626
      f0      :     0.004832  f :     0.040035
      f+1     :     0.006144
      f-1     :     0.006825
      f+2     :     0.006178
      f-2     :     0.005465
      f+3     :     0.004656
      f-3     :     0.005935
 31 C s       :     2.786982  s :     2.786982
      pz      :     1.000284  p :     3.014914
      px      :     1.006146
      py      :     1.008483
      dz2     :     0.094496  d :     0.432195
      dxz     :     0.083128
      dyz     :     0.107461
      dx2y2   :     0.094217
      dxy     :     0.052893
      f0      :     0.009713  f :     0.047752
      f+1     :     0.006473
      f-1     :     0.005387
      f+2     :     0.007216
      f-2     :     0.009480
      f+3     :     0.004247
      f-3     :     0.005237
 32 C s       :     2.756146  s :     2.756146
      pz      :     1.010510  p :     3.037779
      px      :     1.015013
      py      :     1.012257
      dz2     :     0.094866  d :     0.426871
      dxz     :     0.101566
      dyz     :     0.051200
      dx2y2   :     0.096453
      dxy     :     0.082785
      f0      :     0.005735  f :     0.050139
      f+1     :     0.009201
      f-1     :     0.005770
      f+2     :     0.006905
      f-2     :     0.009058
      f+3     :     0.007907
      f-3     :     0.005564
 33 C s       :     2.763476  s :     2.763476
      pz      :     1.013713  p :     3.025718
      px      :     1.002951
      py      :     1.009054
      dz2     :     0.091843  d :     0.437564
      dxz     :     0.064084
      dyz     :     0.113598
      dx2y2   :     0.088041
      dxy     :     0.079998
      f0      :     0.007344  f :     0.049958
      f+1     :     0.008787
      f-1     :     0.006792
      f+2     :     0.007047
      f-2     :     0.006751
      f+3     :     0.004612
      f-3     :     0.008626
 34 C s       :     2.786243  s :     2.786243
      pz      :     1.012051  p :     3.031978
      px      :     1.000715
      py      :     1.019212
      dz2     :     0.087003  d :     0.394572
      dxz     :     0.104691
      dyz     :     0.063668
      dx2y2   :     0.092376
      dxy     :     0.046835
      f0      :     0.007905  f :     0.043710
      f+1     :     0.005664
      f-1     :     0.007621
      f+2     :     0.005809
      f-2     :     0.007367
      f+3     :     0.003660
      f-3     :     0.005685
 35 H s       :     0.808359  s :     0.808359
      pz      :     0.028782  p :     0.060173
      px      :     0.015039
      py      :     0.016352
 36 H s       :     0.808374  s :     0.808374
      pz      :     0.014316  p :     0.063200
      px      :     0.026544
      py      :     0.022340
 37 H s       :     0.805044  s :     0.805044
      pz      :     0.013815  p :     0.063574
      px      :     0.034015
      py      :     0.015744
 38 H s       :     0.798757  s :     0.798757
      pz      :     0.019284  p :     0.058093
      px      :     0.011621
      py      :     0.027187
 39 H s       :     0.798265  s :     0.798265
      pz      :     0.031654  p :     0.069336
      px      :     0.022186
      py      :     0.015496
 40 H s       :     0.787245  s :     0.787245
      pz      :     0.018852  p :     0.072637
      px      :     0.019041
      py      :     0.034745
 41 H s       :     0.798804  s :     0.798804
      pz      :     0.026531  p :     0.066978
      px      :     0.014884
      py      :     0.025562
 42 H s       :     0.797465  s :     0.797465
      pz      :     0.013828  p :     0.062286
      px      :     0.031327
      py      :     0.017131
 43 H s       :     0.808039  s :     0.808039
      pz      :     0.015235  p :     0.069255
      px      :     0.015829
      py      :     0.038192
 44 H s       :     0.803786  s :     0.803786
      pz      :     0.023442  p :     0.067320
      px      :     0.028050
      py      :     0.015828
 45 C s       :     2.773034  s :     2.773034
      pz      :     1.034203  p :     3.032033
      px      :     0.997733
      py      :     1.000097
      dz2     :     0.054448  d :     0.430578
      dxz     :     0.081735
      dyz     :     0.078410
      dx2y2   :     0.105342
      dxy     :     0.110645
      f0      :     0.005610  f :     0.048181
      f+1     :     0.006482
      f-1     :     0.003716
      f+2     :     0.005362
      f-2     :     0.006250
      f+3     :     0.008170
      f-3     :     0.012591
 46 C s       :     2.793601  s :     2.793601
      pz      :     1.015451  p :     3.020006
      px      :     1.005902
      py      :     0.998653
      dz2     :     0.053125  d :     0.408374
      dxz     :     0.083981
      dyz     :     0.080248
      dx2y2   :     0.095027
      dxy     :     0.095993
      f0      :     0.004926  f :     0.046360
      f+1     :     0.004490
      f-1     :     0.005118
      f+2     :     0.006865
      f-2     :     0.005434
      f+3     :     0.009918
      f-3     :     0.009609
 47 C s       :     2.787371  s :     2.787371
      pz      :     1.021759  p :     3.022541
      px      :     1.003556
      py      :     0.997225
      dz2     :     0.055229  d :     0.416537
      dxz     :     0.090360
      dyz     :     0.067700
      dx2y2   :     0.099887
      dxy     :     0.103360
      f0      :     0.004749  f :     0.046448
      f+1     :     0.005117
      f-1     :     0.004946
      f+2     :     0.005418
      f-2     :     0.006027
      f+3     :     0.011668
      f-3     :     0.008524
 48 C s       :     2.782164  s :     2.782164
      pz      :     1.020225  p :     3.018307
      px      :     0.998514
      py      :     0.999567
      dz2     :     0.064468  d :     0.414216
      dxz     :     0.062398
      dyz     :     0.086230
      dx2y2   :     0.102915
      dxy     :     0.098204
      f0      :     0.005824  f :     0.046191
      f+1     :     0.004017
      f-1     :     0.004156
      f+2     :     0.005223
      f-2     :     0.006557
      f+3     :     0.011484
      f-3     :     0.008928
 49 C s       :     2.765197  s :     2.765197
      pz      :     1.027506  p :     3.028983
      px      :     1.004782
      py      :     0.996696
      dz2     :     0.072383  d :     0.425163
      dxz     :     0.080743
      dyz     :     0.068920
      dx2y2   :     0.107894
      dxy     :     0.095223
      f0      :     0.006074  f :     0.048073
      f+1     :     0.004205
      f-1     :     0.004690
      f+2     :     0.007137
      f-2     :     0.006255
      f+3     :     0.009018
      f-3     :     0.010694
 50 H s       :     0.796848  s :     0.796848
      pz      :     0.030824  p :     0.063770
      px      :     0.017129
      py      :     0.015817
 51 H s       :     0.804531  s :     0.804531
      pz      :     0.023693  p :     0.068299
      px      :     0.017209
      py      :     0.027397
 52 H s       :     0.797956  s :     0.797956
      pz      :     0.027521  p :     0.065046
      px      :     0.017903
      py      :     0.019621
 53 H s       :     0.803530  s :     0.803530
      pz      :     0.027708  p :     0.053010
      px      :     0.013341
      py      :     0.011961
 54 H s       :     0.799790  s :     0.799790
      pz      :     0.029637  p :     0.058850
      px      :     0.017016
      py      :     0.012197
 55 H s       :     0.799323  s :     0.799323
      pz      :     0.026463  p :     0.065492
      px      :     0.020722
      py      :     0.018308
 56 H s       :     0.800438  s :     0.800438
      pz      :     0.023824  p :     0.065830
      px      :     0.015117
      py      :     0.026889
 57 H s       :     0.799965  s :     0.799965
      pz      :     0.032560  p :     0.061136
      px      :     0.012926
      py      :     0.015651
 58 H s       :     0.805811  s :     0.805811
      pz      :     0.035759  p :     0.069371
      px      :     0.017898
      py      :     0.015714
 59 H s       :     0.801336  s :     0.801336
      pz      :     0.025317  p :     0.071655
      px      :     0.029293
      py      :     0.017045
 60 C s       :     2.759266  s :     2.759266
      pz      :     1.011964  p :     3.014427
      px      :     0.993238
      py      :     1.009224
      dz2     :     0.095811  d :     0.460039
      dxz     :     0.095040
      dyz     :     0.109371
      dx2y2   :     0.074765
      dxy     :     0.085052
      f0      :     0.009422  f :     0.053181
      f+1     :     0.011936
      f-1     :     0.006517
      f+2     :     0.007830
      f-2     :     0.005690
      f+3     :     0.005381
      f-3     :     0.006405
 61 C s       :     2.768353  s :     2.768353
      pz      :     0.991397  p :     3.015703
      px      :     1.010664
      py      :     1.013642
      dz2     :     0.069294  d :     0.430410
      dxz     :     0.108504
      dyz     :     0.103366
      dx2y2   :     0.073258
      dxy     :     0.075987
      f0      :     0.010141  f :     0.049521
      f+1     :     0.007179
      f-1     :     0.005746
      f+2     :     0.005710
      f-2     :     0.007847
      f+3     :     0.008578
      f-3     :     0.004319
 62 C s       :     2.759522  s :     2.759522
      pz      :     1.001811  p :     3.028149
      px      :     1.013301
      py      :     1.013037
      dz2     :     0.124263  d :     0.433424
      dxz     :     0.088135
      dyz     :     0.081036
      dx2y2   :     0.106853
      dxy     :     0.033138
      f0      :     0.007951  f :     0.049020
      f+1     :     0.009313
      f-1     :     0.008797
      f+2     :     0.006374
      f-2     :     0.008574
      f+3     :     0.003769
      f-3     :     0.004241
 63 C s       :     2.782169  s :     2.782169
      pz      :     1.003530  p :     3.021167
      px      :     1.006748
      py      :     1.010888
      dz2     :     0.059192  d :     0.396764
      dxz     :     0.096656
      dyz     :     0.103367
      dx2y2   :     0.056975
      dxy     :     0.080574
      f0      :     0.008237  f :     0.045310
      f+1     :     0.007228
      f-1     :     0.005869
      f+2     :     0.005793
      f-2     :     0.007133
      f+3     :     0.006365
      f-3     :     0.004685
 64 C s       :     2.769078  s :     2.769078
      pz      :     1.018318  p :     3.022449
      px      :     1.001004
      py      :     1.003127
      dz2     :     0.101541  d :     0.431287
      dxz     :     0.099630
      dyz     :     0.088392
      dx2y2   :     0.095738
      dxy     :     0.045985
      f0      :     0.007782  f :     0.048255
      f+1     :     0.008813
      f-1     :     0.010369
      f+2     :     0.006272
      f-2     :     0.006143
      f+3     :     0.004916
      f-3     :     0.003960
 65 H s       :     0.798169  s :     0.798169
      pz      :     0.022519  p :     0.068242
      px      :     0.015605
      py      :     0.030118
 66 H s       :     0.802510  s :     0.802510
      pz      :     0.012311  p :     0.056008
      px      :     0.025625
      py      :     0.018072
 67 H s       :     0.798808  s :     0.798808
      pz      :     0.018229  p :     0.063007
      px      :     0.016666
      py      :     0.028112
 68 H s       :     0.802277  s :     0.802277
      pz      :     0.022566  p :     0.063651
      px      :     0.021588
      py      :     0.019498
 69 H s       :     0.794654  s :     0.794654
      pz      :     0.014677  p :     0.065409
      px      :     0.015751
      py      :     0.034982
 70 H s       :     0.800917  s :     0.800917
      pz      :     0.015486  p :     0.071362
      px      :     0.037785
      py      :     0.018090
 71 H s       :     0.805851  s :     0.805851
      pz      :     0.021713  p :     0.063720
      px      :     0.019514
      py      :     0.022493
 72 H s       :     0.802549  s :     0.802549
      pz      :     0.020351  p :     0.067410
      px      :     0.022542
      py      :     0.024517
 73 H s       :     0.799920  s :     0.799920
      pz      :     0.018323  p :     0.069298
      px      :     0.034762
      py      :     0.016212
 74 H s       :     0.798011  s :     0.798011
      pz      :     0.014091  p :     0.063829
      px      :     0.015236
      py      :     0.034502
 75 C s       :     2.791144  s :     2.791144
      pz      :     1.013544  p :     3.020275
      px      :     0.996867
      py      :     1.009864
      dz2     :     0.086300  d :     0.394324
      dxz     :     0.084347
      dyz     :     0.055441
      dx2y2   :     0.079895
      dxy     :     0.088342
      f0      :     0.004841  f :     0.042258
      f+1     :     0.006493
      f-1     :     0.006047
      f+2     :     0.006788
      f-2     :     0.004722
      f+3     :     0.007556
      f-3     :     0.005810
 76 C s       :     2.769850  s :     2.769850
      pz      :     1.021931  p :     3.038947
      px      :     0.990442
      py      :     1.026574
      dz2     :     0.106181  d :     0.420838
      dxz     :     0.094166
      dyz     :     0.044898
      dx2y2   :     0.092901
      dxy     :     0.082691
      f0      :     0.005847  f :     0.048157
      f+1     :     0.008138
      f-1     :     0.006205
      f+2     :     0.008394
      f-2     :     0.006281
      f+3     :     0.006176
      f-3     :     0.007117
 77 C s       :     2.788951  s :     2.788951
      pz      :     1.011319  p :     3.018581
      px      :     0.994094
      py      :     1.013168
      dz2     :     0.076956  d :     0.413459
      dxz     :     0.095008
      dyz     :     0.089159
      dx2y2   :     0.052993
      dxy     :     0.099342
      f0      :     0.008649  f :     0.045577
      f+1     :     0.006227
      f-1     :     0.004784
      f+2     :     0.008121
      f-2     :     0.006497
      f+3     :     0.005423
      f-3     :     0.005877
 78 C s       :     2.796964  s :     2.796964
      pz      :     1.005765  p :     3.026038
      px      :     0.992812
      py      :     1.027460
      dz2     :     0.091323  d :     0.395548
      dxz     :     0.086410
      dyz     :     0.038514
      dx2y2   :     0.092274
      dxy     :     0.087026
      f0      :     0.003086  f :     0.043744
      f+1     :     0.007287
      f-1     :     0.004736
      f+2     :     0.007411
      f-2     :     0.008342
      f+3     :     0.006128
      f-3     :     0.006753
 79 C s       :     2.776168  s :     2.776168
      pz      :     1.018814  p :     3.040451
      px      :     1.010343
      py      :     1.011295
      dz2     :     0.066575  d :     0.406918
      dxz     :     0.103047
      dyz     :     0.071010
      dx2y2   :     0.093405
      dxy     :     0.072881
      f0      :     0.007158  f :     0.045548
      f+1     :     0.007367
      f-1     :     0.004240
      f+2     :     0.006467
      f-2     :     0.006093
      f+3     :     0.007728
      f-3     :     0.006496
 80 H s       :     0.803522  s :     0.803522
      pz      :     0.033225  p :     0.068860
      px      :     0.018096
      py      :     0.017538
 81 H s       :     0.802241  s :     0.802241
      pz      :     0.012738  p :     0.060163
      px      :     0.016382
      py      :     0.031043
 82 H s       :     0.797883  s :     0.797883
      pz      :     0.016177  p :     0.066704
      px      :     0.016963
      py      :     0.033565
 83 H s       :     0.804910  s :     0.804910
      pz      :     0.033398  p :     0.069270
      px      :     0.018135
      py      :     0.017736
 84 H s       :     0.807355  s :     0.807355
      pz      :     0.022029  p :     0.063189
      px      :     0.017968
      py      :     0.023193
 85 H s       :     0.808199  s :     0.808199
      pz      :     0.017557  p :     0.066525
      px      :     0.025529
      py      :     0.023440
 86 H s       :     0.803332  s :     0.803332
      pz      :     0.030934  p :     0.057183
      px      :     0.011828
      py      :     0.014421
 87 H s       :     0.800854  s :     0.800854
      pz      :     0.016594  p :     0.070961
      px      :     0.018048
      py      :     0.036318
 88 H s       :     0.803654  s :     0.803654
      pz      :     0.024966  p :     0.072206
      px      :     0.029611
      py      :     0.017629
 89 H s       :     0.795465  s :     0.795465
      pz      :     0.016494  p :     0.062469
      px      :     0.015213
      py      :     0.030762


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2024     6.0000    -0.2024     3.9791     3.6671     0.3120
  1 C      6.2428     6.0000    -0.2428     4.0080     3.6897     0.3184
  2 C      6.1814     6.0000    -0.1814     3.9899     3.6750     0.3149
  3 C      6.1592     6.0000    -0.1592     3.9686     3.6556     0.3130
  4 C      6.2505     6.0000    -0.2505     3.9852     3.6626     0.3226
  5 H      0.9042     1.0000     0.0958     0.9841     0.9306     0.0534
  6 H      0.8794     1.0000     0.1206     0.9777     0.9282     0.0495
  7 H      0.8832     1.0000     0.1168     0.9748     0.9206     0.0542
  8 H      0.8918     1.0000     0.1082     0.9824     0.9335     0.0489
  9 H      0.8877     1.0000     0.1123     0.9829     0.9323     0.0506
 10 H      0.8882     1.0000     0.1118     0.9817     0.9335     0.0481
 11 H      0.9032     1.0000     0.0968     1.0011     0.9512     0.0499
 12 H      0.9461     1.0000     0.0539     1.0269     0.9713     0.0556
 13 H      0.8979     1.0000     0.1021     0.9767     0.9237     0.0530
 14 H      0.8851     1.0000     0.1149     0.9748     0.9242     0.0506
 15 C      6.2496     6.0000    -0.2496     3.9968     3.6673     0.3295
 16 C      6.2323     6.0000    -0.2323     3.9789     3.6565     0.3225
 17 C      6.2292     6.0000    -0.2292     3.9781     3.6615     0.3165
 18 C      6.2057     6.0000    -0.2057     3.9986     3.6940     0.3046
 19 C      6.1611     6.0000    -0.1611     3.9600     3.6539     0.3061
 20 H      0.8873     1.0000     0.1127     0.9796     0.9286     0.0510
 21 H      0.8893     1.0000     0.1107     0.9885     0.9354     0.0530
 22 H      0.8811     1.0000     0.1189     0.9762     0.9252     0.0510
 23 H      0.8987     1.0000     0.1013     0.9884     0.9362     0.0522
 24 H      0.8853     1.0000     0.1147     0.9760     0.9242     0.0519
 25 H      0.8936     1.0000     0.1064     0.9730     0.9179     0.0551
 26 H      0.8957     1.0000     0.1043     0.9838     0.9359     0.0478
 27 H      0.8964     1.0000     0.1036     0.9754     0.9235     0.0519
 28 H      0.9018     1.0000     0.0982     0.9863     0.9375     0.0489
 29 H      0.8947     1.0000     0.1053     0.9826     0.9317     0.0509
 30 C      6.2384     6.0000    -0.2384     3.9616     3.6310     0.3306
 31 C      6.2342     6.0000    -0.2342     3.9581     3.6362     0.3219
 32 C      6.1995     6.0000    -0.1995     4.0017     3.6943     0.3074
 33 C      6.2016     6.0000    -0.2016     3.9855     3.6756     0.3099
 34 C      6.2459     6.0000    -0.2459     3.9628     3.6418     0.3210
 35 H      0.8861     1.0000     0.1139     0.9739     0.9206     0.0534
 36 H      0.8856     1.0000     0.1144     0.9779     0.9255     0.0524
 37 H      0.8868     1.0000     0.1132     0.9761     0.9243     0.0518
 38 H      0.8914     1.0000     0.1086     0.9718     0.9168     0.0550
 39 H      0.8771     1.0000     0.1229     0.9793     0.9310     0.0484
 40 H      0.8869     1.0000     0.1131     0.9784     0.9293     0.0491
 41 H      0.9087     1.0000     0.0913     0.9992     0.9460     0.0532
 42 H      0.8873     1.0000     0.1127     0.9720     0.9206     0.0514
 43 H      0.8778     1.0000     0.1222     0.9757     0.9260     0.0497
 44 H      0.8921     1.0000     0.1079     0.9758     0.9246     0.0511
 45 C      6.2497     6.0000    -0.2497     3.9483     3.6256     0.3227
 46 C      6.2212     6.0000    -0.2212     3.9903     3.6671     0.3231
 47 C      6.2097     6.0000    -0.2097     3.9755     3.6558     0.3197
 48 C      6.2324     6.0000    -0.2324     4.0041     3.6874     0.3167
 49 C      6.2001     6.0000    -0.2001     3.9707     3.6585     0.3122
 50 H      0.9040     1.0000     0.0960     0.9765     0.9225     0.0540
 51 H      0.8740     1.0000     0.1260     0.9723     0.9229     0.0495
 52 H      0.8933     1.0000     0.1067     0.9823     0.9301     0.0522
 53 H      0.8768     1.0000     0.1232     0.9714     0.9171     0.0543
 54 H      0.8771     1.0000     0.1229     0.9748     0.9222     0.0526
 55 H      0.8919     1.0000     0.1081     0.9788     0.9281     0.0507
 56 H      0.8818     1.0000     0.1182     0.9811     0.9310     0.0501
 57 H      0.8910     1.0000     0.1090     0.9763     0.9241     0.0522
 58 H      0.9022     1.0000     0.0978     0.9893     0.9385     0.0508
 59 H      0.8888     1.0000     0.1112     0.9775     0.9294     0.0482
 60 C      6.2061     6.0000    -0.2061     3.9806     3.6692     0.3115
 61 C      6.2216     6.0000    -0.2216     4.0071     3.6957     0.3114
 62 C      6.2260     6.0000    -0.2260     4.0038     3.6934     0.3104
 63 C      6.2009     6.0000    -0.2009     3.9951     3.6784     0.3166
 64 C      6.2235     6.0000    -0.2235     3.9594     3.6395     0.3199
 65 H      0.8872     1.0000     0.1128     0.9749     0.9253     0.0496
 66 H      0.8905     1.0000     0.1095     0.9738     0.9194     0.0544
 67 H      0.8944     1.0000     0.1056     0.9762     0.9244     0.0518
 68 H      0.8855     1.0000     0.1145     0.9765     0.9257     0.0507
 69 H      0.8901     1.0000     0.1099     0.9729     0.9209     0.0520
 70 H      0.8789     1.0000     0.1211     0.9770     0.9285     0.0485
 71 H      0.8984     1.0000     0.1016     0.9847     0.9325     0.0522
 72 H      0.8938     1.0000     0.1062     0.9872     0.9366     0.0506
 73 H      0.8934     1.0000     0.1066     0.9734     0.9214     0.0520
 74 H      0.9153     1.0000     0.0847     0.9978     0.9439     0.0539
 75 C      6.2353     6.0000    -0.2353     3.9998     3.6776     0.3223
 76 C      6.1915     6.0000    -0.1915     3.9174     3.6057     0.3116
 77 C      6.2489     6.0000    -0.2489     3.9514     3.6246     0.3268
 78 C      6.2090     6.0000    -0.2090     3.9641     3.6395     0.3246
 79 C      6.2443     6.0000    -0.2443     4.0003     3.6855     0.3148
 80 H      0.8855     1.0000     0.1145     0.9801     0.9306     0.0496
 81 H      0.8811     1.0000     0.1189     0.9762     0.9225     0.0537
 82 H      0.9111     1.0000     0.0889     0.9922     0.9379     0.0543
 83 H      0.8839     1.0000     0.1161     0.9764     0.9272     0.0492
 84 H      0.8896     1.0000     0.1104     0.9761     0.9238     0.0524
 85 H      0.8863     1.0000     0.1137     0.9739     0.9236     0.0503
 86 H      0.8794     1.0000     0.1206     0.9740     0.9197     0.0543
 87 H      0.8907     1.0000     0.1093     0.9799     0.9308     0.0491
 88 H      0.8740     1.0000     0.1260     0.9810     0.9329     0.0481
 89 H      0.8854     1.0000     0.1146     0.9720     0.9196     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9179 B(  0-C ,  4-C ) :   0.9111 B(  0-C ,  5-H ) :   0.9460 
B(  0-C ,  6-H ) :   0.9328 B(  1-C ,  2-C ) :   0.9198 B(  1-C ,  7-H ) :   0.9257 
B(  1-C ,  8-H ) :   0.9517 B(  2-C ,  3-C ) :   0.9093 B(  2-C ,  9-H ) :   0.9322 
B(  2-C , 10-H ) :   0.9402 B(  3-C ,  4-C ) :   0.9056 B(  3-C , 11-H ) :   0.9529 
B(  3-C , 12-H ) :   0.9408 B(  4-C , 13-H ) :   0.9343 B(  4-C , 14-H ) :   0.9435 
B( 15-C , 16-C ) :   0.9069 B( 15-C , 19-C ) :   0.9203 B( 15-C , 20-H ) :   0.9331 
B( 15-C , 21-H ) :   0.9308 B( 16-C , 17-C ) :   0.9184 B( 16-C , 22-H ) :   0.9298 
B( 16-C , 23-H ) :   0.9392 B( 17-C , 18-C ) :   0.9228 B( 17-C , 24-H ) :   0.9346 
B( 17-C , 25-H ) :   0.9366 B( 18-C , 19-C ) :   0.9161 B( 18-C , 26-H ) :   0.9445 
B( 18-C , 27-H ) :   0.9342 B( 19-C , 28-H ) :   0.9482 B( 19-C , 29-H ) :   0.9341 
B( 30-C , 31-C ) :   0.9033 B( 30-C , 34-C ) :   0.8951 B( 30-C , 35-H ) :   0.9381 
B( 30-C , 36-H ) :   0.9336 B( 31-C , 32-C ) :   0.9111 B( 31-C , 37-H ) :   0.9349 
B( 31-C , 38-H ) :   0.9399 B( 32-C , 33-C ) :   0.9249 B( 32-C , 39-H ) :   0.9361 
B( 32-C , 40-H ) :   0.9453 B( 33-C , 34-C ) :   0.9050 B( 33-C , 41-H ) :   0.9450 
B( 33-C , 42-H ) :   0.9371 B( 34-C , 43-H ) :   0.9364 B( 34-C , 44-H ) :   0.9454 
B( 45-C , 46-C ) :   0.9089 B( 45-C , 49-C ) :   0.8954 B( 45-C , 50-H ) :   0.9370 
B( 45-C , 51-H ) :   0.9346 B( 46-C , 47-C ) :   0.9203 B( 46-C , 52-H ) :   0.9432 
B( 46-C , 53-H ) :   0.9187 B( 47-C , 48-C ) :   0.9222 B( 47-C , 54-H ) :   0.9263 
B( 47-C , 55-H ) :   0.9392 B( 48-C , 49-C ) :   0.9221 B( 48-C , 56-H ) :   0.9326 
B( 48-C , 57-H ) :   0.9370 B( 49-C , 58-H ) :   0.9436 B( 49-C , 59-H ) :   0.9409 
B( 60-C , 61-C ) :   0.9302 B( 60-C , 64-C ) :   0.9089 B( 60-C , 65-H ) :   0.9352 
B( 60-C , 66-H ) :   0.9386 B( 61-C , 62-C ) :   0.9226 B( 61-C , 67-H ) :   0.9427 
B( 61-C , 68-H ) :   0.9324 B( 62-C , 63-C ) :   0.9267 B( 62-C , 69-H ) :   0.9441 
B( 62-C , 70-H ) :   0.9418 B( 63-C , 64-C ) :   0.9073 B( 63-C , 71-H ) :   0.9332 
B( 63-C , 72-H ) :   0.9382 B( 64-C , 73-H ) :   0.9403 B( 64-C , 74-H ) :   0.9354 
B( 75-C , 76-C ) :   0.9071 B( 75-C , 79-C ) :   0.9161 B( 75-C , 80-H ) :   0.9420 
B( 75-C , 81-H ) :   0.9349 B( 76-C , 77-C ) :   0.8811 B( 76-C , 82-H ) :   0.9414 
B( 76-C , 83-H ) :   0.9417 B( 77-C , 78-C ) :   0.8990 B( 77-C , 84-H ) :   0.9482 
B( 77-C , 85-H ) :   0.9352 B( 78-C , 79-C ) :   0.9196 B( 78-C , 86-H ) :   0.9234 
B( 78-C , 87-H ) :   0.9441 B( 79-C , 88-H ) :   0.9361 B( 79-C , 89-H ) :   0.9403 



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

Total time                : 1778.485 sec
Integral trafo            :   17.545 sec (  1.0%)
FC preparation            :   39.575 sec (  2.2%)
I/O of integrals          :    0.572 sec (  0.0%)
K(i,j) Operators          :   99.483 sec (  5.6%)
T(i,j) pair energies      :    8.199 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.863 sec (  0.0%)
Gamma(ia|P)               :   91.840 sec (  5.2%)
Gamma-Trafo               :    6.739 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.2%)
D(internal)               :  259.966 sec ( 14.6%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  584.900 sec ( 32.9%)
L(virtual)                :   86.008 sec (  4.8%)
L(internal)               :    3.407 sec (  0.2%)
G(D)                      :   22.094 sec (  1.2%)
G(Z)                      :   23.164 sec (  1.3%)
Z-Vector Solution         :   56.135 sec (  3.2%)
3-Index Derivative        :  118.996 sec (  6.7%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   23.553 sec (  1.3%)
Separable Gradient (COSX) :  180.052 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.252256716 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02385510   0.02204014  -0.02018446
  1:   0.02621160  -0.01025635   0.06302762
  2:  -0.04130672   0.01500021   0.01592722
  3:  -0.03011423  -0.00108442  -0.02493277
  4:   0.01478169   0.01901360   0.02704493
  5:   0.00063515  -0.00796096   0.00400705
  6:   0.00288571  -0.01016125   0.00944111
  7:   0.00309150   0.02610257  -0.02277519
  8:  -0.00535983  -0.02573810  -0.03890218
  9:  -0.00015201  -0.00708865  -0.00707440
 10:   0.02019312  -0.01391473  -0.01062978
 11:   0.02778684   0.02033078   0.01415219
 12:   0.00690616  -0.01264274   0.00390688
 13:   0.00255149  -0.01221202  -0.00598158
 14:  -0.00351457  -0.00101621  -0.00817888
 15:   0.00542733  -0.01706172   0.02599527
 16:  -0.00692604   0.02678824  -0.02322083
 17:  -0.01350784  -0.07157748   0.01410675
 18:  -0.01753292  -0.02204565  -0.02857917
 19:  -0.03168550   0.02148868  -0.03020231
 20:  -0.00747340   0.00102501   0.00949280
 21:   0.00982918  -0.00946604  -0.02515646
 22:   0.00947738   0.00012074  -0.00642380
 23:  -0.00130517  -0.00580471   0.00048115
 24:  -0.00123344   0.00443035  -0.01061103
 25:  -0.00249911   0.01661293   0.02313400
 26:   0.03364774  -0.00642138   0.01032377
 27:   0.00267743   0.01277537   0.01533865
 28:   0.01775592   0.03404143   0.01616158
 29:   0.00274769   0.01530837   0.00895292
 30:   0.02265300  -0.02741205   0.00288869
 31:  -0.02869179   0.00632348   0.06401474
 32:  -0.01993485   0.00711093   0.02445187
 33:   0.02553428  -0.00013156  -0.02054803
 34:  -0.02360100   0.02692507   0.03226311
 35:  -0.01092665  -0.00613029  -0.02224731
 36:   0.01425936   0.00465806  -0.00218618
 37:   0.01033398   0.00438596  -0.00735531
 38:  -0.00310702  -0.01421522  -0.02875986
 39:   0.00047304  -0.01118792  -0.01935046
 40:   0.02844428   0.02017130  -0.01019452
 41:   0.00154173   0.00014307  -0.00952972
 42:  -0.00753611  -0.00423069  -0.00459552
 43:  -0.01373519  -0.01050458  -0.00427593
 44:   0.00418621   0.00340561   0.00497760
 45:  -0.01968600  -0.00329229  -0.04820896
 46:   0.00762250  -0.01263777  -0.00497776
 47:   0.01683731   0.00083889   0.00852842
 48:  -0.01328021  -0.00806244  -0.00592148
 49:   0.02484359   0.00092316   0.00316284
 50:   0.00712315  -0.00314327   0.00196259
 51:   0.00987658  -0.00466381   0.01362938
 52:   0.01249759  -0.00272844  -0.01212967
 53:  -0.02118200   0.00822192   0.04080629
 54:  -0.01499591   0.01492218  -0.02293884
 55:   0.01433283  -0.00217504   0.00944460
 56:   0.00981092   0.00366504  -0.00091401
 57:  -0.00353600  -0.00534613   0.01415844
 58:  -0.00642132   0.00163839   0.01533834
 59:  -0.02517086   0.01073597  -0.01045640
 60:   0.02716635   0.01138921  -0.03321897
 61:  -0.00432837   0.00924538  -0.02191493
 62:   0.00340903   0.03707211   0.00991630
 63:   0.03363037  -0.02348228  -0.01215479
 64:   0.00313464  -0.00913684   0.04243151
 65:  -0.00062636  -0.01173275  -0.01118676
 66:  -0.02288404  -0.01448940   0.01544005
 67:  -0.00938787  -0.00176115   0.00267440
 68:  -0.00163547   0.00084352   0.00883277
 69:   0.00463071   0.00399112  -0.00137523
 70:  -0.02410074  -0.01404096  -0.00590799
 71:  -0.00840924  -0.00281873  -0.00591861
 72:  -0.00587066   0.00314686   0.00664182
 73:   0.01017308   0.00375223   0.01939790
 74:  -0.00423021   0.00904991  -0.01277911
 75:  -0.00449383   0.03580514  -0.00359201
 76:  -0.00557177   0.00339031  -0.01493536
 77:  -0.00068573  -0.01122570  -0.02740137
 78:   0.04612656   0.04201520  -0.01502506
 79:   0.01823201  -0.01502199   0.03071768
 80:  -0.00672360  -0.00598064   0.00853921
 81:   0.00099553  -0.02432033  -0.00494536
 82:  -0.01945734   0.00995675   0.00559188
 83:   0.00075194  -0.01098636   0.01336550
 84:  -0.00216257  -0.01043640   0.00665716
 85:   0.00143509  -0.00350475  -0.00261535
 86:  -0.01791887  -0.02310057   0.02798509
 87:  -0.00100057  -0.01954151  -0.01500975
 88:  -0.01280118   0.01993652  -0.01825354
 89:   0.00363265   0.01279521   0.00850968

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.290670
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.252256715918
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (39.218603, 40.238648 44.962069)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.25081       0.31256       0.14605
Nuclear contribution   :     -0.24904      -0.32134      -0.14460
                        -----------------------------------------
Total Dipole Moment    :      0.00178      -0.00877       0.00145
                        -----------------------------------------
Magnitude (a.u.)       :      0.00907
Magnitude (Debye)      :      0.02305



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004090     0.001717     0.001663 
Rotational constants in MHz :   122.609376    51.472082    49.857038 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.003290     0.007111     0.004565 
x,y,z [Debye]:     0.008362     0.018075     0.011602 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (39.218603, 40.238648 44.962069)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24994       0.31213       0.14613
Nuclear contribution   :     -0.24904      -0.32134      -0.14460
                        -----------------------------------------
Total Dipole Moment    :      0.00091      -0.00921       0.00153
                        -----------------------------------------
Magnitude (a.u.)       :      0.00938
Magnitude (Debye)      :      0.02383



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004090     0.001717     0.001663 
Rotational constants in MHz :   122.609376    51.472082    49.857038 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.004038     0.007438     0.004036 
x,y,z [Debye]:     0.010265     0.018905     0.010259 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (39.218603, 40.238648 44.962069)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.24400       0.29650       0.14539
Nuclear contribution   :     -0.24904      -0.32134      -0.14460
                        -----------------------------------------
Total Dipole Moment    :     -0.00504      -0.02484       0.00079
                        -----------------------------------------
Magnitude (a.u.)       :      0.02536
Magnitude (Debye)      :      0.06446



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004090     0.001717     0.001663 
Rotational constants in MHz :   122.609376    51.472082    49.857038 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.017266     0.017411     0.006463 
x,y,z [Debye]:     0.043887     0.044255     0.016429 

 

Timings for individual modules:

Sum of individual times         ...     2021.442 sec (=  33.691 min)
GTO integral calculation        ...        5.764 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      233.626 sec (=   3.894 min)  11.6 %
MP2 module                      ...     1782.052 sec (=  29.701 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 47 seconds 796 msec
