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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  20.64  17.93  14.46  #1
| 14>   C  21.91  18.64  14.96  #2
| 15>   C  21.82  18.64  16.52  #3
| 16>   C  20.58  17.93  16.99  #4
| 17>   C  19.93  17.39  15.71  #5
| 18>   H  20.75  17.15  13.7  #6
| 19>   H  19.99  18.68  14  #7
| 20>   H  21.83  19.67  14.63  #8
| 21>   H  22.83  18.17  14.51  #9
| 22>   H  21.82  19.67  16.84  #10
| 23>   H  22.72  18.21  16.87  #11
| 24>   H  19.95  18.59  17.57  #12
| 25>   H  21.05  17.11  17.6  #13
| 26>   H  18.93  17.68  15.81  #14
| 27>   H  19.9  16.3  15.74  #15
| 28>   C  18.7  21.74  18  #16
| 29>   C  18.66  23.25  18.32  #17
| 30>   C  17.2  23.78  17.96  #18
| 31>   C  16.34  22.49  17.57  #19
| 32>   C  17.24  21.25  17.8  #20
| 33>   H  19.32  21.17  18.75  #21
| 34>   H  19.25  21.54  17.05  #22
| 35>   H  19.29  23.9  17.7  #23
| 36>   H  18.97  23.44  19.37  #24
| 37>   H  17.3  24.49  17.19  #25
| 38>   H  16.7  24.18  18.8  #26
| 39>   H  16.2  22.65  16.52  #27
| 40>   H  15.39  22.38  18.12  #28
| 41>   H  17.22  20.55  16.93  #29
| 42>   H  16.88  20.72  18.69  #30
| 43>   C  15.86  21.5  22.58  #31
| 44>   C  15.09  22.39  23.66  #32
| 45>   C  14.61  23.59  22.81  #33
| 46>   C  15.63  23.78  21.69  #34
| 47>   C  16.29  22.4  21.4  #35
| 48>   H  15.19  20.74  22.23  #36
| 49>   H  16.77  21.03  23.09  #37
| 50>   H  15.7  22.73  24.49  #38
| 51>   H  14.2  21.82  24.01  #39
| 52>   H  14.46  24.54  23.41  #40
| 53>   H  13.59  23.36  22.46  #41
| 54>   H  16.42  24.41  22.06  #42
| 55>   H  15.08  24.19  20.89  #43
| 56>   H  17.4  22.53  21.36  #44
| 57>   H  16.02  22.06  20.42  #45
| 58>   C  18.29  29.52  15  #46
| 59>   C  17.78  28.7  13.81  #47
| 60>   C  17.15  27.47  14.47  #48
| 61>   C  17.98  27.19  15.69  #49
| 62>   C  18.8  28.45  15.93  #50
| 63>   H  17.38  29.97  15.38  #51
| 64>   H  18.97  30.21  14.62  #52
| 65>   H  18.56  28.4  13.16  #53
| 66>   H  16.9  29.21  13.3  #54
| 67>   H  17.17  26.59  13.87  #55
| 68>   H  16.11  27.69  14.74  #56
| 69>   H  18.58  26.32  15.49  #57
| 70>   H  17.33  26.97  16.53  #58
| 71>   H  19.91  28.35  15.87  #59
| 72>   H  18.59  28.87  16.91  #60
| 73>   C  16.2  29.74  18.72  #61
| 74>   C  15.03  29.87  17.69  #62
| 75>   C  14.49  28.45  17.54  #63
| 76>   C  14.98  27.72  18.86  #64
| 77>   C  16.2  28.43  19.43  #65
| 78>   H  15.95  30.47  19.5  #66
| 79>   H  17.17  30.07  18.38  #67
| 80>   H  15.37  30.33  16.78  #68
| 81>   H  14.23  30.49  18.14  #69
| 82>   H  14.92  27.97  16.65  #70
| 83>   H  13.39  28.33  17.46  #71
| 84>   H  15.37  26.76  18.62  #72
| 85>   H  14.2  27.56  19.61  #73
| 86>   H  17.05  27.84  19.26  #74
| 87>   H  16.06  28.6  20.49  #75
| 88>   C  18.34  22.07  12.28  #76
| 89>   C  17.61  21.04  13.13  #77
| 90>   C  16.15  21.67  13.35  #78
| 91>   C  16.02  22.97  12.59  #79
| 92>   C  17.26  23.06  11.73  #80
| 93>   H  18.87  21.58  11.44  #81
| 94>   H  19  22.53  13.09  #82
| 95>   H  18.2  20.97  14.06  #83
| 96>   H  17.45  20.07  12.68  #84
| 97>   H  16.08  21.99  14.42  #85
| 98>   H  15.4  20.96  13.06  #86
| 99>   H  15.97  23.81  13.36  #87
|100>   H  15.09  23  11.99  #88
|101>   H  17.67  24.07  11.84  #89
|102>   H  17.01  22.83  10.64  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.640000   17.930000   14.460000
  C     21.910000   18.640000   14.960000
  C     21.820000   18.640000   16.520000
  C     20.580000   17.930000   16.990000
  C     19.930000   17.390000   15.710000
  H     20.750000   17.150000   13.700000
  H     19.990000   18.680000   14.000000
  H     21.830000   19.670000   14.630000
  H     22.830000   18.170000   14.510000
  H     21.820000   19.670000   16.840000
  H     22.720000   18.210000   16.870000
  H     19.950000   18.590000   17.570000
  H     21.050000   17.110000   17.600000
  H     18.930000   17.680000   15.810000
  H     19.900000   16.300000   15.740000
  C     18.700000   21.740000   18.000000
  C     18.660000   23.250000   18.320000
  C     17.200000   23.780000   17.960000
  C     16.340000   22.490000   17.570000
  C     17.240000   21.250000   17.800000
  H     19.320000   21.170000   18.750000
  H     19.250000   21.540000   17.050000
  H     19.290000   23.900000   17.700000
  H     18.970000   23.440000   19.370000
  H     17.300000   24.490000   17.190000
  H     16.700000   24.180000   18.800000
  H     16.200000   22.650000   16.520000
  H     15.390000   22.380000   18.120000
  H     17.220000   20.550000   16.930000
  H     16.880000   20.720000   18.690000
  C     15.860000   21.500000   22.580000
  C     15.090000   22.390000   23.660000
  C     14.610000   23.590000   22.810000
  C     15.630000   23.780000   21.690000
  C     16.290000   22.400000   21.400000
  H     15.190000   20.740000   22.230000
  H     16.770000   21.030000   23.090000
  H     15.700000   22.730000   24.490000
  H     14.200000   21.820000   24.010000
  H     14.460000   24.540000   23.410000
  H     13.590000   23.360000   22.460000
  H     16.420000   24.410000   22.060000
  H     15.080000   24.190000   20.890000
  H     17.400000   22.530000   21.360000
  H     16.020000   22.060000   20.420000
  C     18.290000   29.520000   15.000000
  C     17.780000   28.700000   13.810000
  C     17.150000   27.470000   14.470000
  C     17.980000   27.190000   15.690000
  C     18.800000   28.450000   15.930000
  H     17.380000   29.970000   15.380000
  H     18.970000   30.210000   14.620000
  H     18.560000   28.400000   13.160000
  H     16.900000   29.210000   13.300000
  H     17.170000   26.590000   13.870000
  H     16.110000   27.690000   14.740000
  H     18.580000   26.320000   15.490000
  H     17.330000   26.970000   16.530000
  H     19.910000   28.350000   15.870000
  H     18.590000   28.870000   16.910000
  C     16.200000   29.740000   18.720000
  C     15.030000   29.870000   17.690000
  C     14.490000   28.450000   17.540000
  C     14.980000   27.720000   18.860000
  C     16.200000   28.430000   19.430000
  H     15.950000   30.470000   19.500000
  H     17.170000   30.070000   18.380000
  H     15.370000   30.330000   16.780000
  H     14.230000   30.490000   18.140000
  H     14.920000   27.970000   16.650000
  H     13.390000   28.330000   17.460000
  H     15.370000   26.760000   18.620000
  H     14.200000   27.560000   19.610000
  H     17.050000   27.840000   19.260000
  H     16.060000   28.600000   20.490000
  C     18.340000   22.070000   12.280000
  C     17.610000   21.040000   13.130000
  C     16.150000   21.670000   13.350000
  C     16.020000   22.970000   12.590000
  C     17.260000   23.060000   11.730000
  H     18.870000   21.580000   11.440000
  H     19.000000   22.530000   13.090000
  H     18.200000   20.970000   14.060000
  H     17.450000   20.070000   12.680000
  H     16.080000   21.990000   14.420000
  H     15.400000   20.960000   13.060000
  H     15.970000   23.810000   13.360000
  H     15.090000   23.000000   11.990000
  H     17.670000   24.070000   11.840000
  H     17.010000   22.830000   10.640000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   39.003947   33.882790   27.325440
   1 C     6.0000    0    12.011   41.403900   35.224495   28.270303
   2 C     6.0000    0    12.011   41.233824   35.224495   31.218276
   3 C     6.0000    0    12.011   38.890564   33.882790   32.106447
   4 C     6.0000    0    12.011   37.662242   32.862337   29.687598
   5 H     1.0000    0     1.008   39.211817   32.408803   25.889248
   6 H     1.0000    0     1.008   37.775625   35.300084   26.456166
   7 H     1.0000    0     1.008   41.252722   37.170913   27.646693
   8 H     1.0000    0     1.008   43.142448   34.336324   27.419926
   9 H     1.0000    0     1.008   41.233824   37.170913   31.822988
  10 H     1.0000    0     1.008   42.934578   34.411913   31.879680
  11 H     1.0000    0     1.008   37.700036   35.130009   33.202488
  12 H     1.0000    0     1.008   39.778735   32.333214   33.259180
  13 H     1.0000    0     1.008   35.772516   33.410358   29.876570
  14 H     1.0000    0     1.008   37.605550   30.802536   29.744289
  15 C     6.0000    0    12.011   35.337879   41.082646   34.015070
  16 C     6.0000    0    12.011   35.262290   43.936133   34.619783
  17 C     6.0000    0    12.011   32.503290   44.937687   33.939481
  18 C     6.0000    0    12.011   30.878125   42.499941   33.202488
  19 C     6.0000    0    12.011   32.578879   40.156680   33.637125
  20 H     1.0000    0     1.008   36.509509   40.005502   35.432365
  21 H     1.0000    0     1.008   36.377228   40.704701   32.219831
  22 H     1.0000    0     1.008   36.452817   45.164455   33.448153
  23 H     1.0000    0     1.008   35.848105   44.295181   36.603995
  24 H     1.0000    0     1.008   32.692262   46.279393   32.484392
  25 H     1.0000    0     1.008   31.558426   45.693578   35.526851
  26 H     1.0000    0     1.008   30.613563   42.802297   31.218276
  27 H     1.0000    0     1.008   29.082885   42.292071   34.241838
  28 H     1.0000    0     1.008   32.541084   38.833872   31.993063
  29 H     1.0000    0     1.008   31.898577   39.155125   35.318981
  30 C     6.0000    0    12.011   29.971056   40.629112   42.670016
  31 C     6.0000    0    12.011   28.515967   42.310968   44.710920
  32 C     6.0000    0    12.011   27.608899   44.578639   43.104653
  33 C     6.0000    0    12.011   29.536419   44.937687   40.988160
  34 C     6.0000    0    12.011   30.783639   42.329865   40.440139
  35 H     1.0000    0     1.008   28.704940   39.192920   42.008612
  36 H     1.0000    0     1.008   31.690707   39.740941   43.633776
  37 H     1.0000    0     1.008   29.668700   42.953475   46.279393
  38 H     1.0000    0     1.008   26.834111   41.233824   45.372324
  39 H     1.0000    0     1.008   27.325440   46.373879   44.238489
  40 H     1.0000    0     1.008   25.681378   44.144002   42.443249
  41 H     1.0000    0     1.008   31.029303   46.128215   41.687359
  42 H     1.0000    0     1.008   28.497070   45.712475   39.476379
  43 H     1.0000    0     1.008   32.881235   42.575530   40.364550
  44 H     1.0000    0     1.008   30.273413   41.687359   38.588208
  45 C     6.0000    0    12.011   34.563091   55.784715   28.345892
  46 C     6.0000    0    12.011   33.599331   54.235140   26.097118
  47 C     6.0000    0    12.011   32.408803   51.910777   27.344337
  48 C     6.0000    0    12.011   33.977276   51.381654   29.649803
  49 C     6.0000    0    12.011   35.526851   53.762709   30.103337
  50 H     1.0000    0     1.008   32.843440   56.635092   29.063988
  51 H     1.0000    0     1.008   35.848105   57.088627   27.627796
  52 H     1.0000    0     1.008   35.073317   53.668222   24.868796
  53 H     1.0000    0     1.008   31.936372   55.198900   25.133358
  54 H     1.0000    0     1.008   32.446598   50.247818   26.210501
  55 H     1.0000    0     1.008   30.443488   52.326517   27.854563
  56 H     1.0000    0     1.008   35.111112   49.737592   29.271858
  57 H     1.0000    0     1.008   32.748954   50.965914   31.237173
  58 H     1.0000    0     1.008   37.624447   53.573736   29.989954
  59 H     1.0000    0     1.008   35.130009   54.556393   31.955269
  60 C     6.0000    0    12.011   30.613563   56.200455   35.375673
  61 C     6.0000    0    12.011   28.402584   56.446120   33.429255
  62 C     6.0000    0    12.011   27.382132   53.762709   33.145796
  63 C     6.0000    0    12.011   28.308097   52.383208   35.640235
  64 C     6.0000    0    12.011   30.613563   53.724914   36.717379
  65 H     1.0000    0     1.008   30.141132   57.579955   36.849660
  66 H     1.0000    0     1.008   32.446598   56.824065   34.733166
  67 H     1.0000    0     1.008   29.045091   57.315394   31.709605
  68 H     1.0000    0     1.008   26.890803   57.617750   34.279632
  69 H     1.0000    0     1.008   28.194714   52.855640   31.463940
  70 H     1.0000    0     1.008   25.303433   53.535941   32.994618
  71 H     1.0000    0     1.008   29.045091   50.569071   35.186701
  72 H     1.0000    0     1.008   26.834111   52.080852   37.057529
  73 H     1.0000    0     1.008   32.219831   52.609976   36.396125
  74 H     1.0000    0     1.008   30.349002   54.046167   38.720488
  75 C     6.0000    0    12.011   34.657577   41.706256   23.205837
  76 C     6.0000    0    12.011   33.278077   39.759838   24.812104
  77 C     6.0000    0    12.011   30.519077   40.950365   25.227844
  78 C     6.0000    0    12.011   30.273413   43.407009   23.791652
  79 C     6.0000    0    12.011   32.616673   43.577085   22.166488
  80 H     1.0000    0     1.008   35.659132   40.780290   21.618467
  81 H     1.0000    0     1.008   35.904797   42.575530   24.736515
  82 H     1.0000    0     1.008   34.393016   39.627557   26.569549
  83 H     1.0000    0     1.008   32.975721   37.926804   23.961727
  84 H     1.0000    0     1.008   30.386796   41.555078   27.249851
  85 H     1.0000    0     1.008   29.101782   39.608660   24.679823
  86 H     1.0000    0     1.008   30.178926   44.994379   25.246741
  87 H     1.0000    0     1.008   28.515967   43.463701   22.657816
  88 H     1.0000    0     1.008   33.391461   45.485708   22.374357
  89 H     1.0000    0     1.008   32.144242   43.142448   20.106686

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.538505768595     0.00000000     0.00000000
 C      2   1   0     1.562593997173   106.07566618     0.00000000
 C      3   2   1     1.504194136407   111.06466295     1.68260809
 C      4   3   2     1.533786165018   104.76039452     3.87771930
 H      1   2   3     1.094577544078   118.13508335   227.87249488
 H      1   2   3     1.093892133622   108.10516473   109.14564228
 H      2   1   3     1.084527546907   106.17099714   245.91315338
 H      2   1   3     1.126854027814   110.59019183   127.13923565
 H      3   2   1     1.078563859955   107.22940657   240.27203435
 H      3   2   1     1.057071426158   106.35068136   126.21426498
 H      4   3   2     1.081156787890   111.09048767   239.66001671
 H      4   3   2     1.124899995555    99.73450944   119.76030690
 H      5   4   3     1.045992351788   103.16516036   228.07770050
 H      5   4   3     1.090825375576   109.90777231   117.24026294
 C     12   4   3     3.416123534066   147.52736486    37.41866245
 C     16  12   4     1.544053107895   159.60751261   291.15131127
 C     17  16  12     1.594396437527   107.57841444   173.56030800
 C     18  17  16     1.598686961228   106.22734650     6.10447013
 C     19  18  17     1.549354704385   107.28358186     4.05732473
 H     16  12   4     1.127741105041    54.30172562   239.67408843
 H     16  12   4     1.115795680221    63.07544781    10.03015918
 H     17  16  12     1.097178198836   116.57544328    60.32228705
 H     17  16  12     1.111170553966   110.84432925   299.22631784
 H     18  17  16     1.052140675005   107.60951854   242.86399611
 H     18  17  16     1.056219674121   112.32145327   119.38681453
 H     19  18  17     1.071307612220   100.88770069   249.00446435
 H     19  18  17     1.103222552344   114.96505668   127.08437423
 H     20  19  18     1.116825859299   112.06057995   227.85212422
 H     20  19  18     1.096631205100   108.45651458   107.64416588
 C     30  20  19     4.096449682347   139.49867291   310.09648386
 C     31  30  20     1.597310239121   150.24847910    46.35000044
 C     32  31  30     1.546900126059   102.13931832   351.16905126
 C     33  32  31     1.526728528587   106.99763443   330.06502350
 C     31  30  20     1.545088994201    46.87394550     3.96591544
 H     31  30  20     1.071914175669    73.17615814   143.99996265
 H     31  30  20     1.144159079849    98.45450177   253.03986321
 H     32  31  30     1.084711943329   114.89286542   231.39935726
 H     32  31  30     1.113328343302   108.21917035   105.83910422
 H     33  32  31     1.133578404875   113.59910606   206.11327136
 H     33  32  31     1.102633211907   107.43651021    93.20063192
 H     34  33  32     1.076057619275   108.12590213   273.37585775
 H     34  33  32     1.053850084215   104.87007982   150.67562574
 H     35  31  30     1.118302284716   111.79365113   270.43795340
 H     35  31  30     1.071867529128   116.31992187    30.65091751
 C     25  18  17     5.574683847538   155.96003526   277.43880036
 C     46  25  18     1.532514273996    76.29982884   188.06138243
 C     47  46  25     1.531469882172   103.41475154    15.17557330
 C     48  47  46     1.501898798188   105.81099563   326.24332148
 C     46  25  18     1.506618730801    34.59470244    50.52544619
 H     46  25  18     1.083974169434    95.03554178   289.63557528
 H     46  25  18     1.040624812312   149.06795565    88.19916888
 H     47  46  25     1.058725649071   112.53025544   256.65709818
 H     47  46  25     1.137804904191   111.44459905   125.86179986
 H     48  47  46     1.065269918847   114.39419761   208.66562305
 H     48  47  46     1.096767979110   109.57657510    86.20497787
 H     49  48  47     1.075592859775   107.94049688   253.75351629
 H     49  48  47     1.084665847162   109.61604805   135.97644841
 H     50  46  25     1.116109313643   111.53697117   142.51699986
 H     50  46  25     1.086692228738   102.51929919   255.52146872
 C     60  50  46     3.121714272639   141.12778076    64.06474259
 C     61  60  50     1.564193082711   102.35861667   342.23183947
 C     62  61  60     1.526597523907   104.59467589    83.96907875
 C     63  62  61     1.586001261034   103.71390581    21.09651300
 C     61  60  50     1.490033556669    91.79130110    96.00141268
 H     61  60  50     1.097178198836   140.54016295   211.18849805
 H     61  60  50     1.079536937765    38.24787614   225.58488943
 H     62  61  60     1.074848826580   110.88273591   319.12361451
 H     62  61  60     1.107655181002   108.61658788   198.82814229
 H     63  62  61     1.098817546274   110.33394740   262.60637885
 H     63  62  61     1.109414259869   117.28544981   140.60295974
 H     64  63  62     1.063625874074   109.93286195   224.51880841
 H     64  63  62     1.093846424321   114.68788540   104.56006340
 H     65  61  60     1.048570455430   114.67264898    13.13987308
 H     65  61  60     1.082635672791   109.17684669   137.87496574
 C      7   1   2     4.144031853159   166.40970086    14.71849026
 C     76   7   1     1.521939552019    53.52629428   209.80668975
 C     77  76   7     1.605272562526   104.31088725   172.91889326
 C     78  77  76     1.511456251434   110.29572702     3.19369117
 C     79  78  77     1.511720873707   105.46843856     8.86686036
 H     76   7   1     1.107519751517    76.25106016    80.48179638
 H     76   7   1     1.141621653614    78.75192659   319.80168518
 H     77  76   7     1.103585066952   104.90079047    53.55200129
 H     77  76   7     1.081203033662   116.46771369   289.24731235
 H     78  77  76     1.119017426138   107.46768804   251.30187834
 H     78  77  76     1.072706856508   109.82113987   126.99196257
 H     79  78  77     1.140613869809   107.32190659   249.18772069
 H     79  78  77     1.107158525235   111.59530106   131.04672116
 H     80  79  78     1.095582037093   107.74198750   226.74934139
 H     80  79  78     1.141709244948   110.58015618   104.89092973

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.907354558103     0.00000000     0.00000000
 C      2   1   0     2.952874713166   106.07566618     0.00000000
 C      3   2   1     2.842514970059   111.06466295     1.68260809
 C      4   3   2     2.898435799881   104.76039452     3.87771930
 H      1   2   3     2.068451790648   118.13508335   227.87249488
 H      1   2   3     2.067156552596   108.10516473   109.14564228
 H      2   1   3     2.049460048348   106.17099714   245.91315338
 H      2   1   3     2.129445505474   110.59019183   127.13923565
 H      3   2   1     2.038190313259   107.22940657   240.27203435
 H      3   2   1     1.997575499432   106.35068136   126.21426498
 H      4   3   2     2.043090236942   111.09048767   239.66001671
 H      4   3   2     2.125752919648    99.73450944   119.76030690
 H      5   4   3     1.976639083056   103.16516036   228.07770050
 H      5   4   3     2.061361219770   109.90777231   117.24026294
 C     12   4   3     6.455537919028   147.52736486    37.41866245
 C     16  12   4     2.917837510151   159.60751261   291.15131127
 C     17  16  12     3.012972615826   107.57841444   173.56030800
 C     18  17  16     3.021080530591   106.22734650     6.10447013
 C     19  18  17     2.927856075590   107.28358186     4.05732473
 H     16  12   4     2.131121838494    54.30172562   239.67408843
 H     16  12   4     2.108548257030    63.07544781    10.03015918
 H     17  16  12     2.073366315908   116.57544328    60.32228705
 H     17  16  12     2.099808035072   110.84432925   299.22631784
 H     18  17  16     1.988257730119   107.60951854   242.86399611
 H     18  17  16     1.995965921348   112.32145327   119.38681453
 H     19  18  17     2.024477992280   100.88770069   249.00446435
 H     19  18  17     2.084788488695   114.96505668   127.08437423
 H     20  19  18     2.110495013357   112.06057995   227.85212422
 H     20  19  18     2.072332647552   108.45651458   107.64416588
 C     30  20  19     7.741168021024   139.49867291   310.09648386
 C     31  30  20     3.018478902846   150.24847910    46.35000044
 C     32  31  30     2.923217594779   102.13931832   351.16905126
 C     33  32  31     2.885098799873   106.99763443   330.06502350
 C     31  30  20     2.919795051575    46.87394550     3.96591544
 H     31  30  20     2.025624231082    73.17615814   143.99996265
 H     31  30  20     2.162147314553    98.45450177   253.03986321
 H     32  31  30     2.049808507085   114.89286542   231.39935726
 H     32  31  30     2.103885665973   108.21917035   105.83910422
 H     33  32  31     2.142152736542   113.59910606   206.11327136
 H     33  32  31     2.083674796670   107.43651021    93.20063192
 H     34  33  32     2.033454204749   108.12590213   273.37585775
 H     34  33  32     1.991488045376   104.87007982   150.67562574
 H     35  31  30     2.113285053051   111.79365113   270.43795340
 H     35  31  30     2.025536081896   116.31992187    30.65091751
 C     25  18  17    10.534625755041   155.96003526   277.43880036
 C     46  25  18     2.896032274177    76.29982884   188.06138243
 C     47  46  25     2.894058659654   103.41475154    15.17557330
 C     48  47  46     2.838177409442   105.81099563   326.24332148
 C     46  25  18     2.847096789450    34.59470244    50.52544619
 H     46  25  18     2.048414316475    95.03554178   289.63557528
 H     46  25  18     1.966495903433   149.06795565    88.19916888
 H     47  46  25     2.000701527701   112.53025544   256.65709818
 H     47  46  25     2.150139662753   111.44459905   125.86179986
 H     48  47  46     2.013068405325   114.39419761   208.66562305
 H     48  47  46     2.072591112971   109.57657510    86.20497787
 H     49  48  47     2.032575936577   107.94049688   253.75351629
 H     49  48  47     2.049721397954   109.61604805   135.97644841
 H     50  46  25     2.109140938304   111.53697117   142.51699986
 H     50  46  25     2.053550704176   102.51929919   255.52146872
 C     60  50  46     5.899185043641   141.12778076    64.06474259
 C     61  60  50     2.955896546897   102.35861667   342.23183947
 C     62  61  60     2.884851236907   104.59467589    83.96907875
 C     63  62  61     2.997108031407   103.71390581    21.09651300
 C     61  60  50     2.815755352457    91.79130110    96.00141268
 H     61  60  50     2.073366315908   140.54016295   211.18849805
 H     61  60  50     2.040029163829    38.24787614   225.58488943
 H     62  61  60     2.031169917602   110.88273591   319.12361451
 H     62  61  60     2.093164942912   108.61658788   198.82814229
 H     63  62  61     2.076464233606   110.33394740   262.60637885
 H     63  62  61     2.096489120219   117.28544981   140.60295974
 H     64  63  62     2.009961610953   109.93286195   224.51880841
 H     64  63  62     2.067070174536   114.68788540   104.56006340
 H     65  61  60     1.981510992883   114.67264898    13.13987308
 H     65  61  60     2.045884924389   109.17684669   137.87496574
 C      7   1   2     7.831085292717   166.40970086    14.71849026
 C     76   7   1     2.876048945699    53.52629428   209.80668975
 C     77  76   7     3.033525513473   104.31088725   172.91889326
 C     78  77  76     2.856238378614   110.29572702     3.19369117
 C     79  78  77     2.856738442237   105.46843856     8.86686036
 H     76   7   1     2.092909018275    76.25106016    80.48179638
 H     76   7   1     2.157352273884    78.75192659   319.80168518
 H     77  76   7     2.085473542025   104.90079047    53.55200129
 H     77  76   7     2.043177628786   116.46771369   289.24731235
 H     78  77  76     2.114636474486   107.46768804   251.30187834
 H     78  77  76     2.027122180780   109.82113987   126.99196257
 H     79  78  77     2.155447838491   107.32190659   249.18772069
 H     79  78  77     2.092226399530   111.59530106   131.04672116
 H     80  79  78     2.070350007349   107.74198750   226.74934139
 H     80  79  78     2.157517797518   110.58015618   104.89092973

---------------------
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             ...     78956
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    143393
          la=0 lb=0:  27662 shell pairs
          la=1 lb=0:  24945 shell pairs
          la=1 lb=1:   5699 shell pairs
          la=2 lb=0:   9111 shell pairs
          la=2 lb=1:   4077 shell pairs
          la=2 lb=2:    748 shell pairs
          la=3 lb=0:   4140 shell pairs
          la=3 lb=1:   1807 shell pairs
          la=3 lb=2:    626 shell pairs
          la=3 lb=3:    141 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=   2895.755361697709 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 114.8 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            ....   2895.7553616977 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                        ... 6.524e-05
Time for diagonalization                   ...    0.285 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.228 sec
Total time needed                          ...    0.524 sec

Time for model grid setup =    1.012 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46841
Total number of batches                      ...      785
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                  ...    95342
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1059
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                  ...   205544
Total number of batches                      ...     3257
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2284
UseSFitting                                  ... on

Time for X-Grid setup             =    4.707 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4273968729   0.000000000000 0.03251620  0.00042606  0.2230886 0.7000
  1  -1170.0727293438  -0.645332470875 0.02630253  0.00034088  0.1624155 0.7000
                               ***Turning on DIIS***
  2  -1170.4531687006  -0.380439356838 0.01904966  0.00022607  0.1207452 0.7000
  3  -1174.8325336053  -4.379364904649 0.04632467  0.00048819  0.0891085 0.0000
  4  -1171.0084225843   3.824111020946 0.00583476  0.00009343  0.0080527 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  -1171.25951415  -0.2510915680  0.000867  0.000867  0.002505  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.23107202   0.0284421284  0.000347  0.000434  0.002454  0.000036
  7  -1171.23120316  -0.0001311376  0.000129  0.000277  0.000911  0.000014
  8  -1171.23122336  -0.0000202009  0.000041  0.000041  0.000271  0.000004
  9  -1171.23122460  -0.0000012371  0.000010  0.000011  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.536703710 Eh
New exchange energy                            =   -177.536707534 Eh
Exchange energy change after final integration =     -0.000003824 Eh
Total energy after final integration           =  -1171.231228437 Eh
Final COS-X integration done in                =    40.774 sec

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

Total Energy       :        -1171.23122844 Eh          -31870.82201 eV

Components:
Nuclear Repulsion  :         2895.75536170 Eh           78797.50938 eV
Electronic Energy  :        -4066.98659013 Eh         -110668.33139 eV
One Electron Energy:        -7344.17101281 Eh         -199845.05318 eV
Two Electron Energy:         3277.18442267 Eh           89176.72180 eV
Max COSX asymmetry :            0.00000700 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2341.81929343 Eh          -63724.14265 eV
Kinetic Energy     :         1170.58806499 Eh           31853.32064 eV
Virial Ratio       :            2.00054944


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

  Last Energy change         ...   -1.3528e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7758e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2839e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.5162e-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     -11.221342      -305.3482 
   1   2.0000     -11.220222      -305.3178 
   2   2.0000     -11.220077      -305.3138 
   3   2.0000     -11.217606      -305.2466 
   4   2.0000     -11.217304      -305.2383 
   5   2.0000     -11.217242      -305.2367 
   6   2.0000     -11.217045      -305.2313 
   7   2.0000     -11.216946      -305.2286 
   8   2.0000     -11.214537      -305.1631 
   9   2.0000     -11.214148      -305.1525 
  10   2.0000     -11.213621      -305.1382 
  11   2.0000     -11.213539      -305.1359 
  12   2.0000     -11.213240      -305.1278 
  13   2.0000     -11.212542      -305.1088 
  14   2.0000     -11.210895      -305.0640 
  15   2.0000     -11.210241      -305.0462 
  16   2.0000     -11.208890      -305.0094 
  17   2.0000     -11.207768      -304.9789 
  18   2.0000     -11.207341      -304.9672 
  19   2.0000     -11.206958      -304.9568 
  20   2.0000     -11.205934      -304.9290 
  21   2.0000     -11.204241      -304.8829 
  22   2.0000     -11.204099      -304.8790 
  23   2.0000     -11.203974      -304.8756 
  24   2.0000     -11.202775      -304.8430 
  25   2.0000     -11.201088      -304.7971 
  26   2.0000     -11.200521      -304.7817 
  27   2.0000     -11.198617      -304.7299 
  28   2.0000     -11.197546      -304.7007 
  29   2.0000     -11.197160      -304.6902 
  30   2.0000      -1.127987       -30.6941 
  31   2.0000      -1.111910       -30.2566 
  32   2.0000      -1.108261       -30.1573 
  33   2.0000      -1.108036       -30.1512 
  34   2.0000      -1.103357       -30.0239 
  35   2.0000      -1.094148       -29.7733 
  36   2.0000      -0.974173       -26.5086 
  37   2.0000      -0.972494       -26.4629 
  38   2.0000      -0.969226       -26.3740 
  39   2.0000      -0.965449       -26.2712 
  40   2.0000      -0.958149       -26.0726 
  41   2.0000      -0.957541       -26.0560 
  42   2.0000      -0.956903       -26.0387 
  43   2.0000      -0.955624       -26.0039 
  44   2.0000      -0.954413       -25.9709 
  45   2.0000      -0.953030       -25.9333 
  46   2.0000      -0.951858       -25.9014 
  47   2.0000      -0.946420       -25.7534 
  48   2.0000      -0.776613       -21.1327 
  49   2.0000      -0.775512       -21.1028 
  50   2.0000      -0.773704       -21.0536 
  51   2.0000      -0.772313       -21.0157 
  52   2.0000      -0.770951       -20.9786 
  53   2.0000      -0.767621       -20.8880 
  54   2.0000      -0.766082       -20.8461 
  55   2.0000      -0.765256       -20.8237 
  56   2.0000      -0.764538       -20.8041 
  57   2.0000      -0.762392       -20.7457 
  58   2.0000      -0.760907       -20.7053 
  59   2.0000      -0.756931       -20.5971 
  60   2.0000      -0.673398       -18.3241 
  61   2.0000      -0.662789       -18.0354 
  62   2.0000      -0.660417       -17.9708 
  63   2.0000      -0.658907       -17.9298 
  64   2.0000      -0.658576       -17.9208 
  65   2.0000      -0.649334       -17.6693 
  66   2.0000      -0.641950       -17.4683 
  67   2.0000      -0.639038       -17.3891 
  68   2.0000      -0.634645       -17.2696 
  69   2.0000      -0.628438       -17.1007 
  70   2.0000      -0.625925       -17.0323 
  71   2.0000      -0.624796       -17.0016 
  72   2.0000      -0.587303       -15.9813 
  73   2.0000      -0.586507       -15.9597 
  74   2.0000      -0.583849       -15.8873 
  75   2.0000      -0.582698       -15.8560 
  76   2.0000      -0.578657       -15.7461 
  77   2.0000      -0.577361       -15.7108 
  78   2.0000      -0.575165       -15.6510 
  79   2.0000      -0.572774       -15.5860 
  80   2.0000      -0.570450       -15.5227 
  81   2.0000      -0.569641       -15.5007 
  82   2.0000      -0.564841       -15.3701 
  83   2.0000      -0.561588       -15.2816 
  84   2.0000      -0.492067       -13.3898 
  85   2.0000      -0.490732       -13.3535 
  86   2.0000      -0.480280       -13.0691 
  87   2.0000      -0.479827       -13.0568 
  88   2.0000      -0.477466       -12.9925 
  89   2.0000      -0.477058       -12.9814 
  90   2.0000      -0.476201       -12.9581 
  91   2.0000      -0.474327       -12.9071 
  92   2.0000      -0.472972       -12.8702 
  93   2.0000      -0.471922       -12.8417 
  94   2.0000      -0.471867       -12.8402 
  95   2.0000      -0.471581       -12.8324 
  96   2.0000      -0.470152       -12.7935 
  97   2.0000      -0.466868       -12.7041 
  98   2.0000      -0.466681       -12.6990 
  99   2.0000      -0.465090       -12.6557 
 100   2.0000      -0.460938       -12.5428 
 101   2.0000      -0.460561       -12.5325 
 102   2.0000      -0.459211       -12.4958 
 103   2.0000      -0.457387       -12.4461 
 104   2.0000      -0.456518       -12.4225 
 105   2.0000      -0.454821       -12.3763 
 106   2.0000      -0.454585       -12.3699 
 107   2.0000      -0.451961       -12.2985 
 108   2.0000      -0.451355       -12.2820 
 109   2.0000      -0.450908       -12.2698 
 110   2.0000      -0.448449       -12.2029 
 111   2.0000      -0.447247       -12.1702 
 112   2.0000      -0.441692       -12.0190 
 113   2.0000      -0.440645       -11.9906 
 114   2.0000      -0.440101       -11.9758 
 115   2.0000      -0.439165       -11.9503 
 116   2.0000      -0.437170       -11.8960 
 117   2.0000      -0.436379       -11.8745 
 118   2.0000      -0.431337       -11.7373 
 119   2.0000      -0.427131       -11.6228 
 120   0.0000       0.095036         2.5861 
 121   0.0000       0.117739         3.2039 
 122   0.0000       0.121023         3.2932 
 123   0.0000       0.130458         3.5499 
 124   0.0000       0.140185         3.8146 
 125   0.0000       0.144495         3.9319 
 126   0.0000       0.147079         4.0022 
 127   0.0000       0.148232         4.0336 
 128   0.0000       0.152885         4.1602 
 129   0.0000       0.154217         4.1965 
 130   0.0000       0.157759         4.2928 
 131   0.0000       0.161835         4.4038 
 132   0.0000       0.163953         4.4614 
 133   0.0000       0.170176         4.6307 
 134   0.0000       0.171466         4.6658 
 135   0.0000       0.174823         4.7572 
 136   0.0000       0.176185         4.7942 
 137   0.0000       0.184349         5.0164 
 138   0.0000       0.185212         5.0399 
 139   0.0000       0.187259         5.0956 
 140   0.0000       0.190536         5.1848 
 141   0.0000       0.191076         5.1994 
 142   0.0000       0.194208         5.2847 
 143   0.0000       0.197073         5.3626 
 144   0.0000       0.197566         5.3761 
 145   0.0000       0.200126         5.4457 
 146   0.0000       0.201037         5.4705 
 147   0.0000       0.205021         5.5789 
 148   0.0000       0.206176         5.6103 
 149   0.0000       0.209032         5.6881 
 150   0.0000       0.209358         5.6969 
 151   0.0000       0.213807         5.8180 
 152   0.0000       0.217411         5.9160 
 153   0.0000       0.220278         5.9941 
 154   0.0000       0.227331         6.1860 
 155   0.0000       0.227872         6.2007 
 156   0.0000       0.231090         6.2883 
 157   0.0000       0.233444         6.3523 
 158   0.0000       0.238944         6.5020 
 159   0.0000       0.240161         6.5351 
 160   0.0000       0.248130         6.7520 
 161   0.0000       0.249856         6.7989 
 162   0.0000       0.254055         6.9132 
 163   0.0000       0.255618         6.9557 
 164   0.0000       0.257817         7.0155 
 165   0.0000       0.263599         7.1729 
 166   0.0000       0.266925         7.2634 
 167   0.0000       0.268897         7.3171 
 168   0.0000       0.269039         7.3209 
 169   0.0000       0.272227         7.4077 
 170   0.0000       0.275790         7.5046 
 171   0.0000       0.277010         7.5378 
 172   0.0000       0.279039         7.5930 
 173   0.0000       0.280462         7.6318 
 174   0.0000       0.280832         7.6418 
 175   0.0000       0.285621         7.7721 
 176   0.0000       0.286750         7.8029 
 177   0.0000       0.287960         7.8358 
 178   0.0000       0.288686         7.8555 
 179   0.0000       0.293897         7.9974 
 180   0.0000       0.297693         8.1007 
 181   0.0000       0.298342         8.1183 
 182   0.0000       0.301647         8.2082 
 183   0.0000       0.304667         8.2904 
 184   0.0000       0.306088         8.3291 
 185   0.0000       0.309726         8.4281 
 186   0.0000       0.313912         8.5420 
 187   0.0000       0.314448         8.5566 
 188   0.0000       0.317971         8.6524 
 189   0.0000       0.318533         8.6677 
 190   0.0000       0.320942         8.7333 
 191   0.0000       0.323377         8.7995 
 192   0.0000       0.327523         8.9124 
 193   0.0000       0.329593         8.9687 
 194   0.0000       0.330720         8.9994 
 195   0.0000       0.332247         9.0409 
 196   0.0000       0.333589         9.0774 
 197   0.0000       0.336131         9.1466 
 198   0.0000       0.339321         9.2334 
 199   0.0000       0.340727         9.2716 
 200   0.0000       0.341367         9.2891 
 201   0.0000       0.344655         9.3785 
 202   0.0000       0.347624         9.4593 
 203   0.0000       0.350870         9.5477 
 204   0.0000       0.354907         9.6575 
 205   0.0000       0.356187         9.6923 
 206   0.0000       0.361442         9.8353 
 207   0.0000       0.362069         9.8524 
 208   0.0000       0.363495         9.8912 
 209   0.0000       0.369154        10.0452 
 210   0.0000       0.371264        10.1026 
 211   0.0000       0.374950        10.2029 
 212   0.0000       0.377195        10.2640 
 213   0.0000       0.380733        10.3603 
 214   0.0000       0.385662        10.4944 
 215   0.0000       0.387300        10.5390 
 216   0.0000       0.389572        10.6008 
 217   0.0000       0.394271        10.7287 
 218   0.0000       0.400362        10.8944 
 219   0.0000       0.404247        11.0001 
 220   0.0000       0.406234        11.0542 
 221   0.0000       0.410506        11.1704 
 222   0.0000       0.412122        11.2144 
 223   0.0000       0.414020        11.2661 
 224   0.0000       0.422919        11.5082 
 225   0.0000       0.425086        11.5672 
 226   0.0000       0.427110        11.6223 
 227   0.0000       0.428836        11.6692 
 228   0.0000       0.432377        11.7656 
 229   0.0000       0.438067        11.9204 
 230   0.0000       0.439081        11.9480 
 231   0.0000       0.439559        11.9610 
 232   0.0000       0.446441        12.1483 
 233   0.0000       0.449242        12.2245 
 234   0.0000       0.454590        12.3700 
 235   0.0000       0.457834        12.4583 
 236   0.0000       0.460884        12.5413 
 237   0.0000       0.461542        12.5592 
 238   0.0000       0.466296        12.6886 
 239   0.0000       0.470464        12.8020 
 240   0.0000       0.475598        12.9417 
 241   0.0000       0.482919        13.1409 
 242   0.0000       0.488721        13.2988 
 243   0.0000       0.491324        13.3696 
 244   0.0000       0.493720        13.4348 
 245   0.0000       0.498463        13.5639 
 246   0.0000       0.506849        13.7921 
 247   0.0000       0.509600        13.8669 
 248   0.0000       0.514876        14.0105 
 249   0.0000       0.515491        14.0272 
 250   0.0000       0.522163        14.2088 
 251   0.0000       0.523874        14.2553 
 252   0.0000       0.531217        14.4552 
 253   0.0000       0.533453        14.5160 
 254   0.0000       0.537016        14.6129 
 255   0.0000       0.538812        14.6618 
 256   0.0000       0.542575        14.7642 
 257   0.0000       0.543291        14.7837 
 258   0.0000       0.547623        14.9016 
 259   0.0000       0.549782        14.9603 
 260   0.0000       0.551163        14.9979 
 261   0.0000       0.552537        15.0353 
 262   0.0000       0.555057        15.1039 
 263   0.0000       0.557328        15.1657 
 264   0.0000       0.559473        15.2240 
 265   0.0000       0.560542        15.2531 
 266   0.0000       0.564609        15.3638 
 267   0.0000       0.568717        15.4756 
 268   0.0000       0.570283        15.5182 
 269   0.0000       0.572599        15.5812 
 270   0.0000       0.574790        15.6408 
 271   0.0000       0.576351        15.6833 
 272   0.0000       0.578204        15.7337 
 273   0.0000       0.579799        15.7771 
 274   0.0000       0.582375        15.8472 
 275   0.0000       0.584486        15.9047 
 276   0.0000       0.586076        15.9480 
 277   0.0000       0.589420        16.0389 
 278   0.0000       0.593458        16.1488 
 279   0.0000       0.594611        16.1802 
 280   0.0000       0.595696        16.2097 
 281   0.0000       0.598772        16.2934 
 282   0.0000       0.600727        16.3466 
 283   0.0000       0.601992        16.3810 
 284   0.0000       0.603321        16.4172 
 285   0.0000       0.605075        16.4649 
 286   0.0000       0.606764        16.5109 
 287   0.0000       0.607720        16.5369 
 288   0.0000       0.609037        16.5727 
 289   0.0000       0.610925        16.6241 
 290   0.0000       0.612849        16.6765 
 291   0.0000       0.614551        16.7228 
 292   0.0000       0.616924        16.7873 
 293   0.0000       0.619650        16.8615 
 294   0.0000       0.621713        16.9177 
 295   0.0000       0.622079        16.9276 
 296   0.0000       0.622964        16.9517 
 297   0.0000       0.626341        17.0436 
 298   0.0000       0.626834        17.0570 
 299   0.0000       0.628300        17.0969 
 300   0.0000       0.629108        17.1189 
 301   0.0000       0.633167        17.2293 
 302   0.0000       0.634690        17.2708 
 303   0.0000       0.635791        17.3008 
 304   0.0000       0.639344        17.3974 
 305   0.0000       0.641709        17.4618 
 306   0.0000       0.643509        17.5108 
 307   0.0000       0.646088        17.5810 
 308   0.0000       0.648077        17.6351 
 309   0.0000       0.650316        17.6960 
 310   0.0000       0.652028        17.7426 
 311   0.0000       0.656281        17.8583 
 312   0.0000       0.657255        17.8848 
 313   0.0000       0.659782        17.9536 
 314   0.0000       0.662918        18.0389 
 315   0.0000       0.666014        18.1232 
 316   0.0000       0.666660        18.1407 
 317   0.0000       0.670138        18.2354 
 318   0.0000       0.673029        18.3140 
 319   0.0000       0.675044        18.3689 
 320   0.0000       0.680459        18.5162 
 321   0.0000       0.683699        18.6044 
 322   0.0000       0.685684        18.6584 
 323   0.0000       0.688922        18.7465 
 324   0.0000       0.691845        18.8260 
 325   0.0000       0.694299        18.8928 
 326   0.0000       0.695343        18.9212 
 327   0.0000       0.698358        19.0033 
 328   0.0000       0.701448        19.0874 
 329   0.0000       0.703906        19.1543 
 330   0.0000       0.707656        19.2563 
 331   0.0000       0.709583        19.3087 
 332   0.0000       0.710160        19.3244 
 333   0.0000       0.710802        19.3419 
 334   0.0000       0.715188        19.4612 
 335   0.0000       0.720330        19.6012 
 336   0.0000       0.720695        19.6111 
 337   0.0000       0.721736        19.6394 
 338   0.0000       0.724256        19.7080 
 339   0.0000       0.726505        19.7692 
 340   0.0000       0.729054        19.8386 
 341   0.0000       0.732133        19.9223 
 342   0.0000       0.733323        19.9547 
 343   0.0000       0.735461        20.0129 
 344   0.0000       0.737969        20.0812 
 345   0.0000       0.739489        20.1225 
 346   0.0000       0.745200        20.2779 
 347   0.0000       0.746201        20.3052 
 348   0.0000       0.750661        20.4265 
 349   0.0000       0.753134        20.4938 
 350   0.0000       0.765063        20.8184 
 351   0.0000       0.766925        20.8691 
 352   0.0000       0.771871        21.0037 
 353   0.0000       0.773560        21.0496 
 354   0.0000       0.776826        21.1385 
 355   0.0000       0.783656        21.3244 
 356   0.0000       0.792831        21.5740 
 357   0.0000       0.799291        21.7498 
 358   0.0000       0.800852        21.7923 
 359   0.0000       0.803546        21.8656 
 360   0.0000       0.814478        22.1631 
 361   0.0000       0.819979        22.3128 
 362   0.0000       0.822921        22.3928 
 363   0.0000       0.826817        22.4988 
 364   0.0000       0.832820        22.6622 
 365   0.0000       0.839773        22.8514 
 366   0.0000       0.845546        23.0085 
 367   0.0000       0.848248        23.0820 
 368   0.0000       0.849735        23.1225 
 369   0.0000       0.850712        23.1491 
 370   0.0000       0.856457        23.3054 
 371   0.0000       0.861341        23.4383 
 372   0.0000       0.864070        23.5125 
 373   0.0000       0.871698        23.7201 
 374   0.0000       0.873116        23.7587 
 375   0.0000       0.876329        23.8461 
 376   0.0000       0.878514        23.9056 
 377   0.0000       0.880369        23.9560 
 378   0.0000       0.887397        24.1473 
 379   0.0000       0.896564        24.3968 
 380   0.0000       0.901243        24.5241 
 381   0.0000       0.905646        24.6439 
 382   0.0000       0.910673        24.7807 
 383   0.0000       0.912766        24.8376 
 384   0.0000       0.917217        24.9587 
 385   0.0000       0.923259        25.1232 
 386   0.0000       0.932768        25.3819 
 387   0.0000       0.936081        25.4721 
 388   0.0000       0.941440        25.6179 
 389   0.0000       0.945992        25.7417 
 390   0.0000       0.957127        26.0448 
 391   0.0000       0.963211        26.2103 
 392   0.0000       0.980766        26.6880 
 393   0.0000       0.986501        26.8440 
 394   0.0000       0.997923        27.1549 
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 975   0.0000       3.645546        99.2004 
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 1028   0.0000       3.845912       104.6526 
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 1054   0.0000       3.999364       108.8282 
 1055   0.0000       4.001251       108.8796 
 1056   0.0000       4.002922       108.9251 
 1057   0.0000       4.013233       109.2056 
 1058   0.0000       4.025354       109.5355 
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 1063   0.0000       4.053973       110.3142 
 1064   0.0000       4.056358       110.3791 
 1065   0.0000       4.075433       110.8982 
 1066   0.0000       4.077382       110.9512 
 1067   0.0000       4.081690       111.0684 
 1068   0.0000       4.088584       111.2560 
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 1077   0.0000       4.146998       112.8456 
 1078   0.0000       4.150709       112.9465 
 1079   0.0000       4.153313       113.0174 
 1080   0.0000       4.158901       113.1695 
 1081   0.0000       4.166524       113.3769 
 1082   0.0000       4.170373       113.4816 
 1083   0.0000       4.180406       113.7546 
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 1087   0.0000       4.199254       114.2675 
 1088   0.0000       4.202449       114.3544 
 1089   0.0000       4.207188       114.4834 
 1090   0.0000       4.210837       114.5827 
 1091   0.0000       4.214982       114.6955 
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 1098   0.0000       4.248801       115.6157 
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 1118   0.0000       4.337756       118.0363 
 1119   0.0000       4.343841       118.2019 
 1120   0.0000       4.347744       118.3081 
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 1124   0.0000       4.360078       118.6437 
 1125   0.0000       4.370828       118.9363 
 1126   0.0000       4.373557       119.0105 
 1127   0.0000       4.376246       119.0837 
 1128   0.0000       4.379828       119.1812 
 1129   0.0000       4.380506       119.1996 
 1130   0.0000       4.389306       119.4391 
 1131   0.0000       4.398212       119.6814 
 1132   0.0000       4.404101       119.8417 
 1133   0.0000       4.416011       120.1658 
 1134   0.0000       4.420818       120.2966 
 1135   0.0000       4.444582       120.9432 
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 1137   0.0000       4.454265       121.2067 
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 1144   0.0000       4.482321       121.9702 
 1145   0.0000       4.496721       122.3620 
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 1147   0.0000       4.525041       123.1326 
 1148   0.0000       4.526912       123.1835 
 1149   0.0000       4.531580       123.3106 
 1150   0.0000       4.531991       123.3217 
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 1153   0.0000       4.546071       123.7049 
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 1156   0.0000       4.560054       124.0854 
 1157   0.0000       4.576958       124.5454 
 1158   0.0000       4.579516       124.6150 
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 1160   0.0000       4.595800       125.0581 
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 1163   0.0000       4.604356       125.2909 
 1164   0.0000       4.612348       125.5084 
 1165   0.0000       4.626084       125.8821 
 1166   0.0000       4.628040       125.9354 
 1167   0.0000       4.639099       126.2363 
 1168   0.0000       4.648796       126.5002 
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 1175   0.0000       4.704480       128.0154 
 1176   0.0000       4.715593       128.3178 
 1177   0.0000       4.723064       128.5211 
 1178   0.0000       4.727396       128.6390 
 1179   0.0000       4.734072       128.8206 
 1180   0.0000       4.736170       128.8777 
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 1184   0.0000       4.750544       129.2689 
 1185   0.0000       4.759317       129.5076 
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 1187   0.0000       4.771196       129.8309 
 1188   0.0000       4.783402       130.1630 
 1189   0.0000       4.789127       130.3188 
 1190   0.0000       4.796530       130.5202 
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 1193   0.0000       4.806339       130.7871 
 1194   0.0000       4.809041       130.8607 
 1195   0.0000       4.831816       131.4804 
 1196   0.0000       4.844835       131.8347 
 1197   0.0000       4.847491       131.9069 
 1198   0.0000       4.858365       132.2028 
 1199   0.0000       4.869041       132.4933 
 1200   0.0000       4.873540       132.6158 
 1201   0.0000       4.878754       132.7576 
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 1203   0.0000       4.924229       133.9951 
 1204   0.0000       4.939372       134.4071 
 1205   0.0000       4.971717       135.2873 
 1206   0.0000       4.981119       135.5431 
 1207   0.0000       4.985973       135.6752 
 1208   0.0000       5.005371       136.2031 
 1209   0.0000       5.019401       136.5848 
 1210   0.0000       5.046092       137.3111 
 1211   0.0000       5.052517       137.4860 
 1212   0.0000       5.054349       137.5358 
 1213   0.0000       5.058786       137.6566 
 1214   0.0000       5.061331       137.7258 
 1215   0.0000       5.063546       137.7861 
 1216   0.0000       5.088617       138.4683 
 1217   0.0000       5.089291       138.4867 
 1218   0.0000       5.104132       138.8905 
 1219   0.0000       5.108501       139.0094 
 1220   0.0000       5.128136       139.5437 
 1221   0.0000       5.152100       140.1958 
 1222   0.0000       5.155171       140.2793 
 1223   0.0000       5.163409       140.5035 
 1224   0.0000       5.182094       141.0119 
 1225   0.0000       5.185264       141.0982 
 1226   0.0000       5.189051       141.2012 
 1227   0.0000       5.206741       141.6826 
 1228   0.0000       5.212461       141.8383 
 1229   0.0000       5.222662       142.1159 
 1230   0.0000       5.235520       142.4657 
 1231   0.0000       5.244240       142.7030 
 1232   0.0000       5.248060       142.8070 
 1233   0.0000       5.252490       142.9275 
 1234   0.0000       5.260678       143.1503 
 1235   0.0000       5.267103       143.3252 
 1236   0.0000       5.280190       143.6813 
 1237   0.0000       5.284602       143.8013 
 1238   0.0000       5.290351       143.9578 
 1239   0.0000       5.296048       144.1128 
 1240   0.0000       5.297743       144.1589 
 1241   0.0000       5.313016       144.5745 
 1242   0.0000       5.327142       144.9589 
 1243   0.0000       5.335395       145.1835 
 1244   0.0000       5.346638       145.4894 
 1245   0.0000       5.357250       145.7782 
 1246   0.0000       5.361250       145.8870 
 1247   0.0000       5.371752       146.1728 
 1248   0.0000       5.376417       146.2998 
 1249   0.0000       5.382825       146.4741 
 1250   0.0000       5.388145       146.6189 
 1251   0.0000       5.390003       146.6694 
 1252   0.0000       5.393884       146.7750 
 1253   0.0000       5.395357       146.8151 
 1254   0.0000       5.416090       147.3793 
 1255   0.0000       5.421799       147.5346 
 1256   0.0000       5.431352       147.7946 
 1257   0.0000       5.443683       148.1302 
 1258   0.0000       5.453611       148.4003 
 1259   0.0000       5.465192       148.7154 
 1260   0.0000      23.259816       632.9318 
 1261   0.0000      23.290421       633.7646 
 1262   0.0000      23.316987       634.4875 
 1263   0.0000      23.346530       635.2914 
 1264   0.0000      23.366611       635.8378 
 1265   0.0000      23.418993       637.2632 
 1266   0.0000      23.516991       639.9299 
 1267   0.0000      23.524207       640.1262 
 1268   0.0000      23.561488       641.1407 
 1269   0.0000      23.574697       641.5001 
 1270   0.0000      23.579142       641.6211 
 1271   0.0000      23.589542       641.9041 
 1272   0.0000      23.595307       642.0610 
 1273   0.0000      23.599640       642.1788 
 1274   0.0000      23.608554       642.4214 
 1275   0.0000      23.612635       642.5325 
 1276   0.0000      23.617378       642.6615 
 1277   0.0000      23.650580       643.5650 
 1278   0.0000      23.655966       643.7116 
 1279   0.0000      23.658930       643.7922 
 1280   0.0000      23.662752       643.8962 
 1281   0.0000      23.690769       644.6586 
 1282   0.0000      23.705326       645.0547 
 1283   0.0000      23.713274       645.2710 
 1284   0.0000      23.718044       645.4008 
 1285   0.0000      23.738897       645.9682 
 1286   0.0000      23.743204       646.0854 
 1287   0.0000      23.768055       646.7617 
 1288   0.0000      23.790926       647.3840 
 1289   0.0000      23.820457       648.1876 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.149464
   1 C :   -0.171643
   2 C :   -0.161650
   3 C :   -0.155664
   4 C :   -0.162936
   5 H :    0.088760
   6 H :    0.066082
   7 H :    0.074712
   8 H :    0.089235
   9 H :    0.075955
  10 H :    0.082003
  11 H :    0.089059
  12 H :    0.076254
  13 H :    0.078345
  14 H :    0.080879
  15 C :   -0.217477
  16 C :   -0.168516
  17 C :   -0.127581
  18 C :   -0.157936
  19 C :   -0.165468
  20 H :    0.094976
  21 H :    0.077426
  22 H :    0.087813
  23 H :    0.090536
  24 H :    0.073482
  25 H :    0.066009
  26 H :    0.068632
  27 H :    0.097636
  28 H :    0.093918
  29 H :    0.092588
  30 C :   -0.153450
  31 C :   -0.155686
  32 C :   -0.179162
  33 C :   -0.136732
  34 C :   -0.185499
  35 H :    0.090319
  36 H :    0.086416
  37 H :    0.088493
  38 H :    0.081087
  39 H :    0.083582
  40 H :    0.076210
  41 H :    0.076231
  42 H :    0.088841
  43 H :    0.080879
  44 H :    0.052958
  45 C :   -0.116753
  46 C :   -0.146272
  47 C :   -0.176825
  48 C :   -0.167625
  49 C :   -0.162064
  50 H :    0.056200
  51 H :    0.092924
  52 H :    0.079866
  53 H :    0.074862
  54 H :    0.076090
  55 H :    0.069666
  56 H :    0.077044
  57 H :    0.076750
  58 H :    0.097162
  59 H :    0.069254
  60 C :   -0.187740
  61 C :   -0.155393
  62 C :   -0.148510
  63 C :   -0.174162
  64 C :   -0.147024
  65 H :    0.075618
  66 H :    0.093786
  67 H :    0.085773
  68 H :    0.082876
  69 H :    0.066266
  70 H :    0.089955
  71 H :    0.065029
  72 H :    0.092422
  73 H :    0.084002
  74 H :    0.078721
  75 C :   -0.152319
  76 C :   -0.201846
  77 C :   -0.091833
  78 C :   -0.193685
  79 C :   -0.148075
  80 H :    0.088212
  81 H :    0.076190
  82 H :    0.075959
  83 H :    0.086631
  84 H :    0.042064
  85 H :    0.086601
  86 H :    0.078434
  87 H :    0.087075
  88 H :    0.076095
  89 H :    0.088145
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242661
   1 C :   -0.233073
   2 C :   -0.247782
   3 C :   -0.243425
   4 C :   -0.241473
   5 H :    0.118935
   6 H :    0.123221
   7 H :    0.120548
   8 H :    0.122141
   9 H :    0.118420
  10 H :    0.114929
  11 H :    0.119236
  12 H :    0.135355
  13 H :    0.115138
  14 H :    0.120992
  15 C :   -0.252578
  16 C :   -0.236568
  17 C :   -0.216905
  18 C :   -0.231865
  19 C :   -0.246903
  20 H :    0.123687
  21 H :    0.121141
  22 H :    0.119630
  23 H :    0.117880
  24 H :    0.106773
  25 H :    0.110907
  26 H :    0.115150
  27 H :    0.118658
  28 H :    0.123503
  29 H :    0.118569
  30 C :   -0.228513
  31 C :   -0.230754
  32 C :   -0.256499
  33 C :   -0.241720
  34 C :   -0.240476
  35 H :    0.117246
  36 H :    0.126485
  37 H :    0.114824
  38 H :    0.122787
  39 H :    0.122807
  40 H :    0.120309
  41 H :    0.125027
  42 H :    0.115805
  43 H :    0.125081
  44 H :    0.115587
  45 C :   -0.239991
  46 C :   -0.236757
  47 C :   -0.250262
  48 C :   -0.245527
  49 C :   -0.243822
  50 H :    0.128283
  51 H :    0.114100
  52 H :    0.115184
  53 H :    0.129896
  54 H :    0.116865
  55 H :    0.120393
  56 H :    0.120948
  57 H :    0.122163
  58 H :    0.126175
  59 H :    0.125702
  60 C :   -0.247352
  61 C :   -0.236039
  62 C :   -0.233771
  63 C :   -0.231990
  64 C :   -0.251325
  65 H :    0.130210
  66 H :    0.114098
  67 H :    0.112662
  68 H :    0.126501
  69 H :    0.117979
  70 H :    0.120721
  71 H :    0.118141
  72 H :    0.117592
  73 H :    0.114349
  74 H :    0.125233
  75 C :   -0.248916
  76 C :   -0.243878
  77 C :   -0.234331
  78 C :   -0.264978
  79 C :   -0.247644
  80 H :    0.124891
  81 H :    0.134559
  82 H :    0.118585
  83 H :    0.114458
  84 H :    0.126957
  85 H :    0.115456
  86 H :    0.127646
  87 H :    0.124809
  88 H :    0.123467
  89 H :    0.128983

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774404  s :     2.774404
      pz      :     0.997975  p :     3.029525
      px      :     1.013574
      py      :     1.017976
      dz2     :     0.062046  d :     0.397650
      dxz     :     0.088677
      dyz     :     0.105089
      dx2y2   :     0.062356
      dxy     :     0.079482
      f0      :     0.007638  f :     0.041081
      f+1     :     0.007294
      f-1     :     0.004375
      f+2     :     0.006060
      f-2     :     0.005297
      f+3     :     0.007304
      f-3     :     0.003114
  1 C s       :     2.785252  s :     2.785252
      pz      :     0.999194  p :     3.021547
      px      :     1.005331
      py      :     1.017022
      dz2     :     0.089142  d :     0.386506
      dxz     :     0.090593
      dyz     :     0.073976
      dx2y2   :     0.078773
      dxy     :     0.054023
      f0      :     0.006050  f :     0.039768
      f+1     :     0.008264
      f-1     :     0.006651
      f+2     :     0.005121
      f-2     :     0.004898
      f+3     :     0.003505
      f-3     :     0.005278
  2 C s       :     2.763877  s :     2.763877
      pz      :     0.991265  p :     3.025978
      px      :     1.016827
      py      :     1.017886
      dz2     :     0.098377  d :     0.414974
      dxz     :     0.092953
      dyz     :     0.073544
      dx2y2   :     0.092373
      dxy     :     0.057727
      f0      :     0.007178  f :     0.042953
      f+1     :     0.008020
      f-1     :     0.006940
      f+2     :     0.005600
      f-2     :     0.005261
      f+3     :     0.003878
      f-3     :     0.006075
  3 C s       :     2.769816  s :     2.769816
      pz      :     1.001099  p :     3.024855
      px      :     1.010841
      py      :     1.012915
      dz2     :     0.058917  d :     0.404463
      dxz     :     0.100468
      dyz     :     0.097346
      dx2y2   :     0.064301
      dxy     :     0.083431
      f0      :     0.008970  f :     0.044291
      f+1     :     0.007044
      f-1     :     0.004254
      f+2     :     0.005356
      f-2     :     0.006279
      f+3     :     0.008934
      f-3     :     0.003454
  4 C s       :     2.763732  s :     2.763732
      pz      :     1.002741  p :     3.028852
      px      :     1.013821
      py      :     1.012290
      dz2     :     0.122964  d :     0.407159
      dxz     :     0.080621
      dyz     :     0.072741
      dx2y2   :     0.099232
      dxy     :     0.031602
      f0      :     0.006914  f :     0.041730
      f+1     :     0.007481
      f-1     :     0.008326
      f+2     :     0.005079
      f-2     :     0.007465
      f+3     :     0.001497
      f-3     :     0.004967
  5 H s       :     0.822841  s :     0.822841
      pz      :     0.022254  p :     0.058223
      px      :     0.012062
      py      :     0.023907
  6 H s       :     0.818565  s :     0.818565
      pz      :     0.015569  p :     0.058214
      px      :     0.020044
      py      :     0.022601
  7 H s       :     0.819527  s :     0.819527
      pz      :     0.014918  p :     0.059925
      px      :     0.012976
      py      :     0.032032
  8 H s       :     0.824390  s :     0.824390
      pz      :     0.013881  p :     0.053468
      px      :     0.024852
      py      :     0.014736
  9 H s       :     0.821423  s :     0.821423
      pz      :     0.014852  p :     0.060157
      px      :     0.013132
      py      :     0.032173
 10 H s       :     0.821076  s :     0.821076
      pz      :     0.016741  p :     0.063995
      px      :     0.029249
      py      :     0.018006
 11 H s       :     0.820780  s :     0.820780
      pz      :     0.018526  p :     0.059984
      px      :     0.019698
      py      :     0.021760
 12 H s       :     0.811069  s :     0.811069
      pz      :     0.015685  p :     0.053576
      px      :     0.016089
      py      :     0.021801
 13 H s       :     0.818175  s :     0.818175
      pz      :     0.015522  p :     0.066687
      px      :     0.033725
      py      :     0.017440
 14 H s       :     0.820693  s :     0.820693
      pz      :     0.011870  p :     0.058315
      px      :     0.013235
      py      :     0.033210
 15 C s       :     2.788978  s :     2.788978
      pz      :     1.020368  p :     3.030368
      px      :     0.999858
      py      :     1.010141
      dz2     :     0.043951  d :     0.394800
      dxz     :     0.091957
      dyz     :     0.068837
      dx2y2   :     0.091884
      dxy     :     0.098171
      f0      :     0.003641  f :     0.038431
      f+1     :     0.004442
      f-1     :     0.003834
      f+2     :     0.004707
      f-2     :     0.005165
      f+3     :     0.009957
      f-3     :     0.006686
 16 C s       :     2.790569  s :     2.790569
      pz      :     1.025572  p :     3.031638
      px      :     1.000502
      py      :     1.005563
      dz2     :     0.065435  d :     0.377451
      dxz     :     0.061913
      dyz     :     0.065962
      dx2y2   :     0.083465
      dxy     :     0.100676
      f0      :     0.004478  f :     0.036911
      f+1     :     0.002691
      f-1     :     0.003180
      f+2     :     0.005216
      f-2     :     0.006499
      f+3     :     0.008609
      f-3     :     0.006239
 17 C s       :     2.784375  s :     2.784375
      pz      :     1.040670  p :     3.039870
      px      :     0.991828
      py      :     1.007373
      dz2     :     0.040521  d :     0.357102
      dxz     :     0.064712
      dyz     :     0.085214
      dx2y2   :     0.082283
      dxy     :     0.084372
      f0      :     0.002489  f :     0.035559
      f+1     :     0.006331
      f-1     :     0.004271
      f+2     :     0.003484
      f-2     :     0.003927
      f+3     :     0.007244
      f-3     :     0.007812
 18 C s       :     2.786761  s :     2.786761
      pz      :     1.035363  p :     3.036971
      px      :     1.004245
      py      :     0.997363
      dz2     :     0.074763  d :     0.370808
      dxz     :     0.051868
      dyz     :     0.057681
      dx2y2   :     0.098872
      dxy     :     0.087624
      f0      :     0.006361  f :     0.037324
      f+1     :     0.001418
      f-1     :     0.003750
      f+2     :     0.005222
      f-2     :     0.005286
      f+3     :     0.006601
      f-3     :     0.008687
 19 C s       :     2.785098  s :     2.785098
      pz      :     1.020384  p :     3.031148
      px      :     1.004504
      py      :     1.006260
      dz2     :     0.043599  d :     0.391867
      dxz     :     0.062863
      dyz     :     0.098593
      dx2y2   :     0.094867
      dxy     :     0.091945
      f0      :     0.003516  f :     0.038790
      f+1     :     0.004423
      f-1     :     0.004783
      f+2     :     0.004474
      f-2     :     0.004619
      f+3     :     0.007915
      f-3     :     0.009059
 20 H s       :     0.822534  s :     0.822534
      pz      :     0.021155  p :     0.053778
      px      :     0.017023
      py      :     0.015601
 21 H s       :     0.823704  s :     0.823704
      pz      :     0.027250  p :     0.055156
      px      :     0.016156
      py      :     0.011750
 22 H s       :     0.821574  s :     0.821574
      pz      :     0.019587  p :     0.058796
      px      :     0.019666
      py      :     0.019542
 23 H s       :     0.825710  s :     0.825710
      pz      :     0.031601  p :     0.056410
      px      :     0.013289
      py      :     0.011520
 24 H s       :     0.826711  s :     0.826711
      pz      :     0.026832  p :     0.066516
      px      :     0.014649
      py      :     0.025036
 25 H s       :     0.822613  s :     0.822613
      pz      :     0.028979  p :     0.066479
      px      :     0.019936
      py      :     0.017564
 26 H s       :     0.821225  s :     0.821225
      pz      :     0.034819  p :     0.063625
      px      :     0.013623
      py      :     0.015182
 27 H s       :     0.823836  s :     0.823836
      pz      :     0.017475  p :     0.057505
      px      :     0.028413
      py      :     0.011618
 28 H s       :     0.821658  s :     0.821658
      pz      :     0.024721  p :     0.054839
      px      :     0.010867
      py      :     0.019252
 29 H s       :     0.823265  s :     0.823265
      pz      :     0.027065  p :     0.058167
      px      :     0.014201
      py      :     0.016901
 30 C s       :     2.793423  s :     2.793423
      pz      :     1.003442  p :     3.021486
      px      :     1.012125
      py      :     1.005919
      dz2     :     0.077697  d :     0.376839
      dxz     :     0.081377
      dyz     :     0.090400
      dx2y2   :     0.037081
      dxy     :     0.090283
      f0      :     0.007991  f :     0.036765
      f+1     :     0.003061
      f-1     :     0.005674
      f+2     :     0.007152
      f-2     :     0.005283
      f+3     :     0.003484
      f-3     :     0.004119
 31 C s       :     2.794107  s :     2.794107
      pz      :     1.006352  p :     3.027321
      px      :     1.013494
      py      :     1.007476
      dz2     :     0.056070  d :     0.372415
      dxz     :     0.089804
      dyz     :     0.091072
      dx2y2   :     0.054529
      dxy     :     0.080940
      f0      :     0.004052  f :     0.036911
      f+1     :     0.004419
      f-1     :     0.008303
      f+2     :     0.005748
      f-2     :     0.005157
      f+3     :     0.002468
      f-3     :     0.006764
 32 C s       :     2.782904  s :     2.782904
      pz      :     1.011850  p :     3.019234
      px      :     1.008817
      py      :     0.998567
      dz2     :     0.072098  d :     0.413972
      dxz     :     0.080843
      dyz     :     0.102002
      dx2y2   :     0.102418
      dxy     :     0.056612
      f0      :     0.007360  f :     0.040389
      f+1     :     0.005077
      f-1     :     0.004970
      f+2     :     0.006077
      f-2     :     0.006555
      f+3     :     0.005336
      f-3     :     0.005014
 33 C s       :     2.767960  s :     2.767960
      pz      :     1.017441  p :     3.034084
      px      :     1.012595
      py      :     1.004048
      dz2     :     0.067177  d :     0.398734
      dxz     :     0.085489
      dyz     :     0.081106
      dx2y2   :     0.061978
      dxy     :     0.102985
      f0      :     0.004921  f :     0.040941
      f+1     :     0.006048
      f-1     :     0.005579
      f+2     :     0.005795
      f-2     :     0.006638
      f+3     :     0.004437
      f-3     :     0.007524
 34 C s       :     2.779414  s :     2.779414
      pz      :     1.012974  p :     3.035808
      px      :     1.009778
      py      :     1.013056
      dz2     :     0.100234  d :     0.385987
      dxz     :     0.037323
      dyz     :     0.090474
      dx2y2   :     0.096169
      dxy     :     0.061788
      f0      :     0.005329  f :     0.039267
      f+1     :     0.005291
      f-1     :     0.006173
      f+2     :     0.003973
      f-2     :     0.007290
      f+3     :     0.006197
      f-3     :     0.005013
 35 H s       :     0.820110  s :     0.820110
      pz      :     0.015671  p :     0.062644
      px      :     0.022392
      py      :     0.024581
 36 H s       :     0.822489  s :     0.822489
      pz      :     0.014119  p :     0.051026
      px      :     0.023681
      py      :     0.013226
 37 H s       :     0.824665  s :     0.824665
      pz      :     0.025598  p :     0.060511
      px      :     0.019705
      py      :     0.015208
 38 H s       :     0.821586  s :     0.821586
      pz      :     0.012548  p :     0.055626
      px      :     0.025861
      py      :     0.017217
 39 H s       :     0.824868  s :     0.824868
      pz      :     0.016513  p :     0.052325
      px      :     0.010615
      py      :     0.025197
 40 H s       :     0.822643  s :     0.822643
      pz      :     0.013961  p :     0.057047
      px      :     0.029725
      py      :     0.013361
 41 H s       :     0.814167  s :     0.814167
      pz      :     0.016061  p :     0.060806
      px      :     0.024473
      py      :     0.020271
 42 H s       :     0.819204  s :     0.819204
      pz      :     0.026760  p :     0.064990
      px      :     0.021126
      py      :     0.017105
 43 H s       :     0.820421  s :     0.820421
      pz      :     0.010991  p :     0.054498
      px      :     0.032032
      py      :     0.011475
 44 H s       :     0.821145  s :     0.821145
      pz      :     0.032164  p :     0.063269
      px      :     0.015506
      py      :     0.015599
 45 C s       :     2.755817  s :     2.755817
      pz      :     1.007246  p :     3.023370
      px      :     1.008408
      py      :     1.007716
      dz2     :     0.093125  d :     0.416031
      dxz     :     0.076930
      dyz     :     0.096406
      dx2y2   :     0.042018
      dxy     :     0.107552
      f0      :     0.009037  f :     0.044773
      f+1     :     0.003395
      f-1     :     0.008203
      f+2     :     0.009022
      f-2     :     0.006267
      f+3     :     0.003533
      f-3     :     0.005317
 46 C s       :     2.773775  s :     2.773775
      pz      :     1.003391  p :     3.007270
      px      :     1.001478
      py      :     1.002401
      dz2     :     0.054811  d :     0.413200
      dxz     :     0.114433
      dyz     :     0.094892
      dx2y2   :     0.065063
      dxy     :     0.084000
      f0      :     0.007350  f :     0.042513
      f+1     :     0.003848
      f-1     :     0.008513
      f+2     :     0.006524
      f-2     :     0.005798
      f+3     :     0.003020
      f-3     :     0.007459
 47 C s       :     2.758841  s :     2.758841
      pz      :     1.015107  p :     3.021031
      px      :     1.003395
      py      :     1.002529
      dz2     :     0.080091  d :     0.425525
      dxz     :     0.071739
      dyz     :     0.112735
      dx2y2   :     0.106542
      dxy     :     0.054418
      f0      :     0.008160  f :     0.044865
      f+1     :     0.006083
      f-1     :     0.005573
      f+2     :     0.007034
      f-2     :     0.007164
      f+3     :     0.005288
      f-3     :     0.005563
 48 C s       :     2.755210  s :     2.755210
      pz      :     1.011748  p :     3.028335
      px      :     1.016615
      py      :     0.999972
      dz2     :     0.088235  d :     0.416857
      dxz     :     0.092650
      dyz     :     0.071774
      dx2y2   :     0.063653
      dxy     :     0.100545
      f0      :     0.006012  f :     0.045125
      f+1     :     0.006159
      f-1     :     0.008221
      f+2     :     0.006669
      f-2     :     0.006130
      f+3     :     0.006381
      f-3     :     0.005554
 49 C s       :     2.761405  s :     2.761405
      pz      :     1.006869  p :     3.018344
      px      :     1.001933
      py      :     1.009542
      dz2     :     0.103815  d :     0.420034
      dxz     :     0.032190
      dyz     :     0.093446
      dx2y2   :     0.113667
      dxy     :     0.076916
      f0      :     0.004336  f :     0.044040
      f+1     :     0.005286
      f-1     :     0.007676
      f+2     :     0.004528
      f-2     :     0.009082
      f+3     :     0.006304
      f-3     :     0.006827
 50 H s       :     0.812625  s :     0.812625
      pz      :     0.015529  p :     0.059092
      px      :     0.028121
      py      :     0.015441
 51 H s       :     0.819009  s :     0.819009
      pz      :     0.019509  p :     0.066891
      px      :     0.023755
      py      :     0.023626
 52 H s       :     0.820893  s :     0.820893
      pz      :     0.021933  p :     0.063923
      px      :     0.025536
      py      :     0.016454
 53 H s       :     0.819002  s :     0.819002
      pz      :     0.013410  p :     0.051102
      px      :     0.023121
      py      :     0.014571
 54 H s       :     0.820921  s :     0.820921
      pz      :     0.020530  p :     0.062214
      px      :     0.013571
      py      :     0.028114
 55 H s       :     0.822670  s :     0.822670
      pz      :     0.013541  p :     0.056937
      px      :     0.030474
      py      :     0.012922
 56 H s       :     0.818870  s :     0.818870
      pz      :     0.014554  p :     0.060182
      px      :     0.019632
      py      :     0.025995
 57 H s       :     0.818849  s :     0.818849
      pz      :     0.025300  p :     0.058988
      px      :     0.020754
      py      :     0.012934
 58 H s       :     0.819367  s :     0.819367
      pz      :     0.011953  p :     0.054458
      px      :     0.032128
      py      :     0.010376
 59 H s       :     0.814857  s :     0.814857
      pz      :     0.029381  p :     0.059441
      px      :     0.013562
      py      :     0.016499
 60 C s       :     2.764665  s :     2.764665
      pz      :     1.007434  p :     3.023041
      px      :     1.001566
      py      :     1.014041
      dz2     :     0.066635  d :     0.416586
      dxz     :     0.070417
      dyz     :     0.108668
      dx2y2   :     0.089335
      dxy     :     0.081530
      f0      :     0.004958  f :     0.043060
      f+1     :     0.003887
      f-1     :     0.009364
      f+2     :     0.005312
      f-2     :     0.006779
      f+3     :     0.007302
      f-3     :     0.005458
 61 C s       :     2.776400  s :     2.776400
      pz      :     1.009510  p :     3.026048
      px      :     1.005217
      py      :     1.011321
      dz2     :     0.066386  d :     0.393476
      dxz     :     0.069953
      dyz     :     0.086736
      dx2y2   :     0.072193
      dxy     :     0.098208
      f0      :     0.004381  f :     0.040115
      f+1     :     0.005567
      f-1     :     0.005100
      f+2     :     0.005458
      f-2     :     0.006266
      f+3     :     0.005037
      f-3     :     0.008307
 62 C s       :     2.784293  s :     2.784293
      pz      :     1.000045  p :     3.025634
      px      :     1.011387
      py      :     1.014201
      dz2     :     0.083583  d :     0.385426
      dxz     :     0.045366
      dyz     :     0.099940
      dx2y2   :     0.093060
      dxy     :     0.063477
      f0      :     0.005313  f :     0.038418
      f+1     :     0.005568
      f-1     :     0.005590
      f+2     :     0.003833
      f-2     :     0.007105
      f+3     :     0.006535
      f-3     :     0.004474
 63 C s       :     2.773246  s :     2.773246
      pz      :     1.001148  p :     3.023959
      px      :     1.012787
      py      :     1.010024
      dz2     :     0.076627  d :     0.394748
      dxz     :     0.109005
      dyz     :     0.057145
      dx2y2   :     0.088165
      dxy     :     0.063805
      f0      :     0.005956  f :     0.040038
      f+1     :     0.005853
      f-1     :     0.006065
      f+2     :     0.005520
      f-2     :     0.004327
      f+3     :     0.008268
      f-3     :     0.004050
 64 C s       :     2.751081  s :     2.751081
      pz      :     1.004637  p :     3.031389
      px      :     1.010850
      py      :     1.015902
      dz2     :     0.114203  d :     0.422044
      dxz     :     0.039572
      dyz     :     0.068842
      dx2y2   :     0.087662
      dxy     :     0.111764
      f0      :     0.004507  f :     0.046811
      f+1     :     0.004130
      f-1     :     0.006799
      f+2     :     0.008404
      f-2     :     0.007859
      f+3     :     0.007326
      f-3     :     0.007785
 65 H s       :     0.812451  s :     0.812451
      pz      :     0.022663  p :     0.057339
      px      :     0.013844
      py      :     0.020832
 66 H s       :     0.824859  s :     0.824859
      pz      :     0.015138  p :     0.061044
      px      :     0.030491
      py      :     0.015414
 67 H s       :     0.825886  s :     0.825886
      pz      :     0.029297  p :     0.061452
      px      :     0.015481
      py      :     0.016674
 68 H s       :     0.817843  s :     0.817843
      pz      :     0.015200  p :     0.055656
      px      :     0.022624
      py      :     0.017832
 69 H s       :     0.823754  s :     0.823754
      pz      :     0.026240  p :     0.058268
      px      :     0.015853
      py      :     0.016175
 70 H s       :     0.823035  s :     0.823035
      pz      :     0.011557  p :     0.056244
      px      :     0.033383
      py      :     0.011304
 71 H s       :     0.817763  s :     0.817763
      pz      :     0.015097  p :     0.064096
      px      :     0.018196
      py      :     0.030803
 72 H s       :     0.823847  s :     0.823847
      pz      :     0.022363  p :     0.058561
      px      :     0.022591
      py      :     0.013608
 73 H s       :     0.820956  s :     0.820956
      pz      :     0.015068  p :     0.064695
      px      :     0.028266
      py      :     0.021361
 74 H s       :     0.816126  s :     0.816126
      pz      :     0.032044  p :     0.058641
      px      :     0.013215
      py      :     0.013382
 75 C s       :     2.790746  s :     2.790746
      pz      :     1.004949  p :     3.021538
      px      :     1.003381
      py      :     1.013209
      dz2     :     0.048433  d :     0.395893
      dxz     :     0.105139
      dyz     :     0.088720
      dx2y2   :     0.064574
      dxy     :     0.089027
      f0      :     0.003141  f :     0.040739
      f+1     :     0.005425
      f-1     :     0.008556
      f+2     :     0.004468
      f-2     :     0.005769
      f+3     :     0.005680
      f-3     :     0.007700
 76 C s       :     2.788322  s :     2.788322
      pz      :     1.019990  p :     3.031664
      px      :     0.994102
      py      :     1.017572
      dz2     :     0.063600  d :     0.384735
      dxz     :     0.086801
      dyz     :     0.061507
      dx2y2   :     0.099464
      dxy     :     0.073363
      f0      :     0.003183  f :     0.039158
      f+1     :     0.007271
      f-1     :     0.003828
      f+2     :     0.006257
      f-2     :     0.004507
      f+3     :     0.006426
      f-3     :     0.007687
 77 C s       :     2.784069  s :     2.784069
      pz      :     1.013961  p :     3.022636
      px      :     0.991015
      py      :     1.017660
      dz2     :     0.091941  d :     0.387981
      dxz     :     0.044430
      dyz     :     0.062735
      dx2y2   :     0.075395
      dxy     :     0.113481
      f0      :     0.004156  f :     0.039645
      f+1     :     0.002393
      f-1     :     0.006814
      f+2     :     0.006198
      f-2     :     0.006895
      f+3     :     0.007168
      f-3     :     0.006021
 78 C s       :     2.775322  s :     2.775322
      pz      :     1.010259  p :     3.023426
      px      :     1.004934
      py      :     1.008233
      dz2     :     0.058363  d :     0.421650
      dxz     :     0.091234
      dyz     :     0.107461
      dx2y2   :     0.105819
      dxy     :     0.058773
      f0      :     0.005592  f :     0.044580
      f+1     :     0.005363
      f-1     :     0.007511
      f+2     :     0.006294
      f-2     :     0.005669
      f+3     :     0.007780
      f-3     :     0.006370
 79 C s       :     2.785553  s :     2.785553
      pz      :     1.003926  p :     3.019395
      px      :     1.011222
      py      :     1.004246
      dz2     :     0.103120  d :     0.402284
      dxz     :     0.079942
      dyz     :     0.036222
      dx2y2   :     0.089478
      dxy     :     0.093523
      f0      :     0.003143  f :     0.040412
      f+1     :     0.006950
      f-1     :     0.003833
      f+2     :     0.005898
      f-2     :     0.008415
      f+3     :     0.007222
      f-3     :     0.004951
 80 H s       :     0.818455  s :     0.818455
      pz      :     0.024316  p :     0.056655
      px      :     0.015851
      py      :     0.016488
 81 H s       :     0.813966  s :     0.813966
      pz      :     0.021427  p :     0.051476
      px      :     0.016627
      py      :     0.013421
 82 H s       :     0.824637  s :     0.824637
      pz      :     0.027271  p :     0.056778
      px      :     0.018130
      py      :     0.011377
 83 H s       :     0.824568  s :     0.824568
      pz      :     0.016690  p :     0.060974
      px      :     0.013767
      py      :     0.030517
 84 H s       :     0.817775  s :     0.817775
      pz      :     0.030734  p :     0.055268
      px      :     0.011233
      py      :     0.013300
 85 H s       :     0.822466  s :     0.822466
      pz      :     0.015017  p :     0.062077
      px      :     0.024332
      py      :     0.022728
 86 H s       :     0.822225  s :     0.822225
      pz      :     0.019722  p :     0.050129
      px      :     0.009644
      py      :     0.020762
 87 H s       :     0.819519  s :     0.819519
      pz      :     0.017996  p :     0.055672
      px      :     0.026360
      py      :     0.011317
 88 H s       :     0.818622  s :     0.818622
      pz      :     0.012052  p :     0.057911
      px      :     0.015336
      py      :     0.030523
 89 H s       :     0.820189  s :     0.820189
      pz      :     0.029471  p :     0.050828
      px      :     0.010593
      py      :     0.010764


                      *****************************
                      * 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      6.1495     6.0000    -0.1495     3.8873     3.8873     0.0000
  1 C      6.1716     6.0000    -0.1716     3.8911     3.8911     0.0000
  2 C      6.1617     6.0000    -0.1617     3.8776     3.8776     0.0000
  3 C      6.1557     6.0000    -0.1557     3.8826     3.8826     0.0000
  4 C      6.1629     6.0000    -0.1629     3.8951     3.8951     0.0000
  5 H      0.9112     1.0000     0.0888     0.9792     0.9792    -0.0000
  6 H      0.9339     1.0000     0.0661     0.9867     0.9867    -0.0000
  7 H      0.9253     1.0000     0.0747     0.9761     0.9761     0.0000
  8 H      0.9108     1.0000     0.0892     0.9747     0.9747     0.0000
  9 H      0.9240     1.0000     0.0760     0.9751     0.9751     0.0000
 10 H      0.9180     1.0000     0.0820     0.9758     0.9758     0.0000
 11 H      0.9109     1.0000     0.0891     0.9785     0.9785    -0.0000
 12 H      0.9237     1.0000     0.0763     0.9757     0.9757    -0.0000
 13 H      0.9217     1.0000     0.0783     0.9780     0.9780     0.0000
 14 H      0.9191     1.0000     0.0809     0.9746     0.9746     0.0000
 15 C      6.2175     6.0000    -0.2175     3.8952     3.8952     0.0000
 16 C      6.1685     6.0000    -0.1685     3.8848     3.8848    -0.0000
 17 C      6.1276     6.0000    -0.1276     3.8482     3.8482     0.0000
 18 C      6.1579     6.0000    -0.1579     3.9060     3.9060    -0.0000
 19 C      6.1655     6.0000    -0.1655     3.8727     3.8727     0.0000
 20 H      0.9050     1.0000     0.0950     0.9750     0.9750    -0.0000
 21 H      0.9226     1.0000     0.0774     0.9717     0.9717     0.0000
 22 H      0.9122     1.0000     0.0878     0.9727     0.9727     0.0000
 23 H      0.9095     1.0000     0.0905     0.9735     0.9735     0.0000
 24 H      0.9265     1.0000     0.0735     0.9941     0.9941    -0.0000
 25 H      0.9340     1.0000     0.0660     0.9957     0.9957     0.0000
 26 H      0.9314     1.0000     0.0686     0.9814     0.9814    -0.0000
 27 H      0.9024     1.0000     0.0976     0.9736     0.9736     0.0000
 28 H      0.9061     1.0000     0.0939     0.9709     0.9709     0.0000
 29 H      0.9074     1.0000     0.0926     0.9703     0.9703    -0.0000
 30 C      6.1534     6.0000    -0.1534     3.9032     3.9032    -0.0000
 31 C      6.1557     6.0000    -0.1557     3.9034     3.9034    -0.0000
 32 C      6.1792     6.0000    -0.1792     3.8922     3.8922     0.0000
 33 C      6.1367     6.0000    -0.1367     3.8968     3.8968     0.0000
 34 C      6.1855     6.0000    -0.1855     3.8939     3.8939    -0.0000
 35 H      0.9097     1.0000     0.0903     0.9760     0.9760     0.0000
 36 H      0.9136     1.0000     0.0864     0.9758     0.9758     0.0000
 37 H      0.9115     1.0000     0.0885     0.9756     0.9756    -0.0000
 38 H      0.9189     1.0000     0.0811     0.9801     0.9801    -0.0000
 39 H      0.9164     1.0000     0.0836     0.9757     0.9757    -0.0000
 40 H      0.9238     1.0000     0.0762     0.9749     0.9749    -0.0000
 41 H      0.9238     1.0000     0.0762     0.9810     0.9810    -0.0000
 42 H      0.9112     1.0000     0.0888     0.9729     0.9729     0.0000
 43 H      0.9191     1.0000     0.0809     0.9739     0.9739    -0.0000
 44 H      0.9470     1.0000     0.0530     0.9954     0.9954    -0.0000
 45 C      6.1168     6.0000    -0.1168     3.9195     3.9195     0.0000
 46 C      6.1463     6.0000    -0.1463     3.8897     3.8897    -0.0000
 47 C      6.1768     6.0000    -0.1768     3.9328     3.9328     0.0000
 48 C      6.1676     6.0000    -0.1676     3.8737     3.8737     0.0000
 49 C      6.1621     6.0000    -0.1621     3.9348     3.9348    -0.0000
 50 H      0.9438     1.0000     0.0562     0.9849     0.9849     0.0000
 51 H      0.9071     1.0000     0.0929     0.9828     0.9828     0.0000
 52 H      0.9201     1.0000     0.0799     0.9829     0.9829     0.0000
 53 H      0.9251     1.0000     0.0749     0.9789     0.9789     0.0000
 54 H      0.9239     1.0000     0.0761     0.9806     0.9806     0.0000
 55 H      0.9303     1.0000     0.0697     0.9796     0.9796    -0.0000
 56 H      0.9230     1.0000     0.0770     0.9803     0.9803    -0.0000
 57 H      0.9233     1.0000     0.0767     0.9749     0.9749    -0.0000
 58 H      0.9028     1.0000     0.0972     0.9733     0.9733    -0.0000
 59 H      0.9307     1.0000     0.0693     0.9786     0.9786    -0.0000
 60 C      6.1877     6.0000    -0.1877     3.8827     3.8827    -0.0000
 61 C      6.1554     6.0000    -0.1554     3.8990     3.8990    -0.0000
 62 C      6.1485     6.0000    -0.1485     3.9084     3.9084     0.0000
 63 C      6.1742     6.0000    -0.1742     3.9012     3.9012    -0.0000
 64 C      6.1470     6.0000    -0.1470     3.8804     3.8804    -0.0000
 65 H      0.9244     1.0000     0.0756     0.9716     0.9716     0.0000
 66 H      0.9062     1.0000     0.0938     0.9744     0.9744    -0.0000
 67 H      0.9142     1.0000     0.0858     0.9789     0.9789     0.0000
 68 H      0.9171     1.0000     0.0829     0.9744     0.9744     0.0000
 69 H      0.9337     1.0000     0.0663     0.9792     0.9792     0.0000
 70 H      0.9100     1.0000     0.0900     0.9794     0.9794     0.0000
 71 H      0.9350     1.0000     0.0650     0.9836     0.9836    -0.0000
 72 H      0.9076     1.0000     0.0924     0.9715     0.9715    -0.0000
 73 H      0.9160     1.0000     0.0840     0.9749     0.9749    -0.0000
 74 H      0.9213     1.0000     0.0787     0.9768     0.9768    -0.0000
 75 C      6.1523     6.0000    -0.1523     3.8814     3.8814     0.0000
 76 C      6.2018     6.0000    -0.2018     3.8767     3.8767    -0.0000
 77 C      6.0918     6.0000    -0.0918     3.8721     3.8721     0.0000
 78 C      6.1937     6.0000    -0.1937     3.8983     3.8983    -0.0000
 79 C      6.1481     6.0000    -0.1481     3.8981     3.8981     0.0000
 80 H      0.9118     1.0000     0.0882     0.9800     0.9800     0.0000
 81 H      0.9238     1.0000     0.0762     0.9765     0.9765     0.0000
 82 H      0.9240     1.0000     0.0760     0.9758     0.9758    -0.0000
 83 H      0.9134     1.0000     0.0866     0.9761     0.9761    -0.0000
 84 H      0.9579     1.0000     0.0421     0.9998     0.9998     0.0000
 85 H      0.9134     1.0000     0.0866     0.9826     0.9826     0.0000
 86 H      0.9216     1.0000     0.0784     0.9710     0.9710    -0.0000
 87 H      0.9129     1.0000     0.0871     0.9798     0.9798    -0.0000
 88 H      0.9239     1.0000     0.0761     0.9791     0.9791    -0.0000
 89 H      0.9119     1.0000     0.0881     0.9754     0.9754    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9703 B(  0-C ,  4-C ) :   0.9597 B(  0-C ,  5-H ) :   0.9854 
B(  0-C ,  6-H ) :   1.0025 B(  1-C ,  2-C ) :   0.9646 B(  1-C ,  7-H ) :   0.9970 
B(  1-C ,  8-H ) :   0.9832 B(  2-C ,  3-C ) :   0.9610 B(  2-C ,  9-H ) :   0.9961 
B(  2-C , 10-H ) :   0.9951 B(  3-C ,  4-C ) :   0.9729 B(  3-C , 11-H ) :   0.9881 
B(  3-C , 12-H ) :   0.9903 B(  4-C , 13-H ) :   0.9982 B(  4-C , 14-H ) :   0.9913 
B( 15-C , 16-C ) :   0.9734 B( 15-C , 19-C ) :   0.9650 B( 15-C , 20-H ) :   0.9877 
B( 15-C , 21-H ) :   0.9963 B( 16-C , 17-C ) :   0.9492 B( 16-C , 22-H ) :   0.9948 
B( 16-C , 23-H ) :   0.9911 B( 17-C , 18-C ) :   0.9654 B( 17-C , 24-H ) :   0.9949 
B( 17-C , 25-H ) :   0.9932 B( 18-C , 19-C ) :   0.9719 B( 18-C , 26-H ) :   1.0002 
B( 18-C , 27-H ) :   0.9868 B( 19-C , 28-H ) :   0.9869 B( 19-C , 29-H ) :   0.9871 
B( 30-C , 31-C ) :   0.9843 B( 30-C , 34-C ) :   0.9619 B( 30-C , 35-H ) :   0.9953 
B( 30-C , 36-H ) :   0.9878 B( 31-C , 32-C ) :   0.9744 B( 31-C , 37-H ) :   0.9834 
B( 31-C , 38-H ) :   0.9915 B( 32-C , 33-C ) :   0.9742 B( 32-C , 39-H ) :   0.9869 
B( 32-C , 40-H ) :   0.9941 B( 33-C , 34-C ) :   0.9765 B( 33-C , 41-H ) :   0.9917 
B( 33-C , 42-H ) :   0.9870 B( 34-C , 43-H ) :   0.9914 B( 34-C , 44-H ) :   0.9908 
B( 45-C , 46-C ) :   0.9677 B( 45-C , 49-C ) :   0.9951 B( 45-C , 50-H ) :   0.9924 
B( 45-C , 51-H ) :   0.9851 B( 46-C , 47-C ) :   0.9837 B( 46-C , 52-H ) :   0.9889 
B( 46-C , 53-H ) :   0.9868 B( 47-C , 48-C ) :   0.9646 B( 47-C , 54-H ) :   0.9914 
B( 47-C , 55-H ) :   0.9973 B( 48-C , 49-C ) :   0.9708 B( 48-C , 56-H ) :   0.9945 
B( 48-C , 57-H ) :   0.9896 B( 49-C , 58-H ) :   0.9825 B( 49-C , 59-H ) :   0.9965 
B( 60-C , 61-C ) :   0.9691 B( 60-C , 64-C ) :   0.9608 B( 60-C , 65-H ) :   0.9996 
B( 60-C , 66-H ) :   0.9901 B( 61-C , 62-C ) :   0.9746 B( 61-C , 67-H ) :   0.9880 
B( 61-C , 68-H ) :   0.9893 B( 62-C , 63-C ) :   0.9794 B( 62-C , 69-H ) :   0.9942 
B( 62-C , 70-H ) :   0.9861 B( 63-C , 64-C ) :   0.9649 B( 63-C , 71-H ) :   1.0015 
B( 63-C , 72-H ) :   0.9836 B( 64-C , 73-H ) :   0.9933 B( 64-C , 74-H ) :   0.9917 
B( 75-C , 76-C ) :   0.9525 B( 75-C , 79-C ) :   0.9861 B( 75-C , 80-H ) :   0.9825 
B( 75-C , 81-H ) :   0.9927 B( 76-C , 77-C ) :   0.9659 B( 76-C , 82-H ) :   0.9966 
B( 76-C , 83-H ) :   0.9853 B( 77-C , 78-C ) :   0.9629 B( 77-C , 84-H ) :   1.0047 
B( 77-C , 85-H ) :   0.9876 B( 78-C , 79-C ) :   0.9724 B( 78-C , 86-H ) :   0.9949 
B( 78-C , 87-H ) :   0.9898 B( 79-C , 88-H ) :   0.9907 B( 79-C , 89-H ) :   0.9801 


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

Total SCF time: 0 days 0 hours 3 min 47 sec 

Total time                  ....     227.308 sec
Sum of individual times     ....     223.395 sec  ( 98.3%)

Fock matrix formation       ....     209.143 sec  ( 92.0%)
  Split-RI-J                ....      19.384 sec  (  9.3% of F)
  Chain of spheres X        ....     188.845 sec  ( 90.3% of F)
Diagonalization             ....       2.070 sec  (  0.9%)
Density matrix formation    ....       0.340 sec  (  0.1%)
Population analysis         ....       0.546 sec  (  0.2%)
Initial guess               ....       1.920 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.733 sec  (  0.8%)
SOSCF solution              ....       1.923 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 288.1 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.813 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 (    1.633 sec)
  Aux angular momentum 1               ... done (    2.571 sec)
  Aux angular momentum 2               ... done (    2.689 sec)
  Aux angular momentum 3               ... done (    1.770 sec)
  Aux angular momentum 4               ... done (    0.733 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.756 sec
Second Phase: sorting and transformation of aux index

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

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.137 sec

  Phase 2 completed in     7.521 sec
RI-Integral transformation completed in    17.286 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1256.465 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.061824593 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                  ...    24128
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4110.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6376e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.4812e-02 (   8.8 sec)
     CP-SCF ITERATION   2:   7.9313e-03 (   8.9 sec)
     CP-SCF ITERATION   3:   1.5523e-03 (   8.9 sec)
     CP-SCF ITERATION   4:   4.7247e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   9.5097e-05 (   8.9 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                  ...   404786
Total number of batches                      ...     6367
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4498
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 :   -0.157124
   1 C :   -0.179275
   2 C :   -0.169448
   3 C :   -0.162990
   4 C :   -0.170408
   5 H :    0.092502
   6 H :    0.070013
   7 H :    0.078608
   8 H :    0.092871
   9 H :    0.079743
  10 H :    0.085842
  11 H :    0.092734
  12 H :    0.080132
  13 H :    0.082069
  14 H :    0.084666
  15 C :   -0.224175
  16 C :   -0.177113
  17 C :   -0.134230
  18 C :   -0.166668
  19 C :   -0.173935
  20 H :    0.098752
  21 H :    0.081232
  22 H :    0.091722
  23 H :    0.094282
  24 H :    0.077734
  25 H :    0.069065
  26 H :    0.072912
  27 H :    0.101742
  28 H :    0.098024
  29 H :    0.096566
  30 C :   -0.161701
  31 C :   -0.163170
  32 C :   -0.187356
  33 C :   -0.144411
  34 C :   -0.192429
  35 H :    0.094216
  36 H :    0.090235
  37 H :    0.092300
  38 H :    0.084970
  39 H :    0.087476
  40 H :    0.080089
  41 H :    0.080237
  42 H :    0.092878
  43 H :    0.084976
  44 H :    0.056562
  45 C :   -0.123986
  46 C :   -0.154314
  47 C :   -0.185080
  48 C :   -0.175122
  49 C :   -0.171182
  50 H :    0.060069
  51 H :    0.097027
  52 H :    0.083838
  53 H :    0.078867
  54 H :    0.080295
  55 H :    0.073764
  56 H :    0.081199
  57 H :    0.080506
  58 H :    0.101183
  59 H :    0.073231
  60 C :   -0.195984
  61 C :   -0.163261
  62 C :   -0.155989
  63 C :   -0.182220
  64 C :   -0.154496
  65 H :    0.079822
  66 H :    0.097626
  67 H :    0.089620
  68 H :    0.086872
  69 H :    0.069728
  70 H :    0.093908
  71 H :    0.068959
  72 H :    0.096344
  73 H :    0.087833
  74 H :    0.082777
  75 C :   -0.159349
  76 C :   -0.209411
  77 C :   -0.099978
  78 C :   -0.201221
  79 C :   -0.156204
  80 H :    0.092102
  81 H :    0.079979
  82 H :    0.079865
  83 H :    0.090398
  84 H :    0.045564
  85 H :    0.090562
  86 H :    0.082193
  87 H :    0.090946
  88 H :    0.080052
  89 H :    0.091948
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246002
   1 C :   -0.236917
   2 C :   -0.250799
   3 C :   -0.246812
   4 C :   -0.244606
   5 H :    0.120737
   6 H :    0.124809
   7 H :    0.122216
   8 H :    0.123959
   9 H :    0.120018
  10 H :    0.116585
  11 H :    0.120960
  12 H :    0.136918
  13 H :    0.116734
  14 H :    0.122660
  15 C :   -0.256148
  16 C :   -0.240266
  17 C :   -0.220533
  18 C :   -0.235542
  19 C :   -0.250375
  20 H :    0.125555
  21 H :    0.122830
  22 H :    0.121382
  23 H :    0.119707
  24 H :    0.108588
  25 H :    0.112649
  26 H :    0.116812
  27 H :    0.120561
  28 H :    0.125288
  29 H :    0.120328
  30 C :   -0.232332
  31 C :   -0.234580
  32 C :   -0.260051
  33 C :   -0.244776
  34 C :   -0.243878
  35 H :    0.119074
  36 H :    0.128338
  37 H :    0.116696
  38 H :    0.124615
  39 H :    0.124641
  40 H :    0.122022
  41 H :    0.126695
  42 H :    0.117539
  43 H :    0.126854
  44 H :    0.117389
  45 C :   -0.242884
  46 C :   -0.240490
  47 C :   -0.253469
  48 C :   -0.248717
  49 C :   -0.247235
  50 H :    0.129809
  51 H :    0.115899
  52 H :    0.116965
  53 H :    0.131590
  54 H :    0.118515
  55 H :    0.121987
  56 H :    0.122601
  57 H :    0.123753
  58 H :    0.127942
  59 H :    0.127236
  60 C :   -0.250782
  61 C :   -0.239486
  62 C :   -0.237432
  63 C :   -0.235732
  64 C :   -0.254052
  65 H :    0.131701
  66 H :    0.115839
  67 H :    0.114452
  68 H :    0.128193
  69 H :    0.119671
  70 H :    0.122594
  71 H :    0.119695
  72 H :    0.119390
  73 H :    0.115959
  74 H :    0.126853
  75 C :   -0.252425
  76 C :   -0.247460
  77 C :   -0.237900
  78 C :   -0.268086
  79 C :   -0.251156
  80 H :    0.126767
  81 H :    0.136188
  82 H :    0.120284
  83 H :    0.116275
  84 H :    0.128524
  85 H :    0.117290
  86 H :    0.129257
  87 H :    0.126592
  88 H :    0.125172
  89 H :    0.130772

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772659  s :     2.772659
      pz      :     0.989246  p :     3.003383
      px      :     1.004114
      py      :     1.010023
      dz2     :     0.067392  d :     0.423074
      dxz     :     0.093662
      dyz     :     0.109912
      dx2y2   :     0.067391
      dxy     :     0.084717
      f0      :     0.008375  f :     0.046886
      f+1     :     0.008105
      f-1     :     0.005242
      f+2     :     0.006897
      f-2     :     0.006308
      f+3     :     0.007980
      f-3     :     0.003979
  1 C s       :     2.783527  s :     2.783527
      pz      :     0.989536  p :     2.995864
      px      :     0.996955
      py      :     1.009374
      dz2     :     0.094598  d :     0.412037
      dxz     :     0.095115
      dyz     :     0.078741
      dx2y2   :     0.083880
      dxy     :     0.059704
      f0      :     0.007204  f :     0.045489
      f+1     :     0.009001
      f-1     :     0.007368
      f+2     :     0.005836
      f-2     :     0.005639
      f+3     :     0.004229
      f-3     :     0.006212
  2 C s       :     2.762062  s :     2.762062
      pz      :     0.981871  p :     2.999961
      px      :     1.007959
      py      :     1.010131
      dz2     :     0.103619  d :     0.439964
      dxz     :     0.097354
      dyz     :     0.078292
      dx2y2   :     0.097258
      dxy     :     0.063441
      f0      :     0.008315  f :     0.048811
      f+1     :     0.008810
      f-1     :     0.007664
      f+2     :     0.006322
      f-2     :     0.005982
      f+3     :     0.004640
      f-3     :     0.007079
  3 C s       :     2.768101  s :     2.768101
      pz      :     0.992191  p :     2.998719
      px      :     1.001671
      py      :     1.004857
      dz2     :     0.064363  d :     0.429861
      dxz     :     0.105356
      dyz     :     0.102184
      dx2y2   :     0.069255
      dxy     :     0.088702
      f0      :     0.009723  f :     0.050131
      f+1     :     0.007899
      f-1     :     0.005058
      f+2     :     0.006117
      f-2     :     0.007393
      f+3     :     0.009625
      f-3     :     0.004316
  4 C s       :     2.761937  s :     2.761937
      pz      :     0.992515  p :     3.002647
      px      :     1.005517
      py      :     1.004614
      dz2     :     0.127102  d :     0.432434
      dxz     :     0.085837
      dyz     :     0.077827
      dx2y2   :     0.104157
      dxy     :     0.037511
      f0      :     0.007722  f :     0.047588
      f+1     :     0.008542
      f-1     :     0.009245
      f+2     :     0.005857
      f-2     :     0.008211
      f+3     :     0.002237
      f-3     :     0.005774
  5 H s       :     0.815546  s :     0.815546
      pz      :     0.024359  p :     0.063717
      px      :     0.013414
      py      :     0.025944
  6 H s       :     0.811240  s :     0.811240
      pz      :     0.017274  p :     0.063951
      px      :     0.021995
      py      :     0.024681
  7 H s       :     0.812161  s :     0.812161
      pz      :     0.016467  p :     0.065623
      px      :     0.014348
      py      :     0.034808
  8 H s       :     0.817108  s :     0.817108
      pz      :     0.015467  p :     0.058933
      px      :     0.027195
      py      :     0.016271
  9 H s       :     0.814103  s :     0.814103
      pz      :     0.016397  p :     0.065879
      px      :     0.014505
      py      :     0.034977
 10 H s       :     0.813752  s :     0.813752
      pz      :     0.018303  p :     0.069663
      px      :     0.031788
      py      :     0.019572
 11 H s       :     0.813542  s :     0.813542
      pz      :     0.020339  p :     0.065498
      px      :     0.021547
      py      :     0.023612
 12 H s       :     0.803892  s :     0.803892
      pz      :     0.017560  p :     0.059190
      px      :     0.017680
      py      :     0.023949
 13 H s       :     0.810895  s :     0.810895
      pz      :     0.016915  p :     0.072370
      px      :     0.036582
      py      :     0.018873
 14 H s       :     0.813396  s :     0.813396
      pz      :     0.013259  p :     0.063944
      px      :     0.014573
      py      :     0.036112
 15 C s       :     2.787244  s :     2.787244
      pz      :     1.013091  p :     3.004194
      px      :     0.990620
      py      :     1.000482
      dz2     :     0.049972  d :     0.420484
      dxz     :     0.096772
      dyz     :     0.073874
      dx2y2   :     0.097348
      dxy     :     0.102518
      f0      :     0.004368  f :     0.044226
      f+1     :     0.005328
      f-1     :     0.004604
      f+2     :     0.005535
      f-2     :     0.005912
      f+3     :     0.010734
      f-3     :     0.007745
 16 C s       :     2.788884  s :     2.788884
      pz      :     1.018162  p :     3.005353
      px      :     0.991333
      py      :     0.995859
      dz2     :     0.071025  d :     0.403415
      dxz     :     0.067286
      dyz     :     0.071127
      dx2y2   :     0.088994
      dxy     :     0.104983
      f0      :     0.005322  f :     0.042613
      f+1     :     0.003489
      f-1     :     0.003988
      f+2     :     0.005970
      f-2     :     0.007200
      f+3     :     0.009380
      f-3     :     0.007263
 17 C s       :     2.782690  s :     2.782690
      pz      :     1.032656  p :     3.013139
      px      :     0.982190
      py      :     0.998292
      dz2     :     0.046438  d :     0.383529
      dxz     :     0.069886
      dyz     :     0.090322
      dx2y2   :     0.087230
      dxy     :     0.089653
      f0      :     0.003211  f :     0.041176
      f+1     :     0.007069
      f-1     :     0.005116
      f+2     :     0.004294
      f-2     :     0.004776
      f+3     :     0.008090
      f-3     :     0.008620
 18 C s       :     2.785114  s :     2.785114
      pz      :     1.027531  p :     3.010360
      px      :     0.995629
      py      :     0.987199
      dz2     :     0.080520  d :     0.397058
      dxz     :     0.057392
      dyz     :     0.062815
      dx2y2   :     0.103108
      dxy     :     0.093224
      f0      :     0.007247  f :     0.043010
      f+1     :     0.002190
      f-1     :     0.004541
      f+2     :     0.005889
      f-2     :     0.006036
      f+3     :     0.007677
      f-3     :     0.009430
 19 C s       :     2.783407  s :     2.783407
      pz      :     1.013035  p :     3.004859
      px      :     0.994496
      py      :     0.997329
      dz2     :     0.049675  d :     0.417531
      dxz     :     0.067837
      dyz     :     0.103401
      dx2y2   :     0.099486
      dxy     :     0.097132
      f0      :     0.004226  f :     0.044577
      f+1     :     0.005207
      f-1     :     0.005732
      f+2     :     0.005231
      f-2     :     0.005409
      f+3     :     0.008859
      f-3     :     0.009914
 20 H s       :     0.815133  s :     0.815133
      pz      :     0.023076  p :     0.059312
      px      :     0.018861
      py      :     0.017375
 21 H s       :     0.816227  s :     0.816227
      pz      :     0.029743  p :     0.060944
      px      :     0.017980
      py      :     0.013220
 22 H s       :     0.814167  s :     0.814167
      pz      :     0.021385  p :     0.064450
      px      :     0.021574
      py      :     0.021491
 23 H s       :     0.818301  s :     0.818301
      pz      :     0.034270  p :     0.061992
      px      :     0.014774
      py      :     0.012948
 24 H s       :     0.819271  s :     0.819271
      pz      :     0.028958  p :     0.072141
      px      :     0.016034
      py      :     0.027149
 25 H s       :     0.815177  s :     0.815177
      pz      :     0.031294  p :     0.072174
      px      :     0.021670
      py      :     0.019210
 26 H s       :     0.813764  s :     0.813764
      pz      :     0.037774  p :     0.069424
      px      :     0.015044
      py      :     0.016606
 27 H s       :     0.816412  s :     0.816412
      pz      :     0.019153  p :     0.063027
      px      :     0.030881
      py      :     0.012993
 28 H s       :     0.814271  s :     0.814271
      pz      :     0.026927  p :     0.060442
      px      :     0.012254
      py      :     0.021261
 29 H s       :     0.815819  s :     0.815819
      pz      :     0.029410  p :     0.063853
      px      :     0.015767
      py      :     0.018676
 30 C s       :     2.791697  s :     2.791697
      pz      :     0.993981  p :     2.995746
      px      :     1.004380
      py      :     0.997385
      dz2     :     0.082287  d :     0.402445
      dxz     :     0.086402
      dyz     :     0.095754
      dx2y2   :     0.042625
      dxy     :     0.095378
      f0      :     0.008685  f :     0.042444
      f+1     :     0.003834
      f-1     :     0.006601
      f+2     :     0.007891
      f-2     :     0.006400
      f+3     :     0.004205
      f-3     :     0.004828
 31 C s       :     2.792401  s :     2.792401
      pz      :     0.997697  p :     3.001463
      px      :     1.005613
      py      :     0.998153
      dz2     :     0.061219  d :     0.398122
      dxz     :     0.094884
      dyz     :     0.096440
      dx2y2   :     0.059698
      dxy     :     0.085881
      f0      :     0.004790  f :     0.042593
      f+1     :     0.005223
      f-1     :     0.009059
      f+2     :     0.006583
      f-2     :     0.006246
      f+3     :     0.003218
      f-3     :     0.007474
 32 C s       :     2.781114  s :     2.781114
      pz      :     1.002737  p :     2.993664
      px      :     1.000606
      py      :     0.990321
      dz2     :     0.076765  d :     0.439030
      dxz     :     0.086324
      dyz     :     0.106783
      dx2y2   :     0.107240
      dxy     :     0.061918
      f0      :     0.008084  f :     0.046242
      f+1     :     0.005950
      f-1     :     0.005711
      f+2     :     0.007226
      f-2     :     0.007389
      f+3     :     0.006118
      f-3     :     0.005766
 33 C s       :     2.766206  s :     2.766206
      pz      :     1.008674  p :     3.007557
      px      :     1.003913
      py      :     0.994970
      dz2     :     0.072359  d :     0.424224
      dxz     :     0.091025
      dyz     :     0.085814
      dx2y2   :     0.067258
      dxy     :     0.107767
      f0      :     0.005670  f :     0.046789
      f+1     :     0.007014
      f-1     :     0.006308
      f+2     :     0.006614
      f-2     :     0.007560
      f+3     :     0.005331
      f-3     :     0.008292
 34 C s       :     2.777686  s :     2.777686
      pz      :     1.004014  p :     3.009179
      px      :     1.002026
      py      :     1.003138
      dz2     :     0.105188  d :     0.411970
      dxz     :     0.043131
      dyz     :     0.095576
      dx2y2   :     0.100863
      dxy     :     0.067212
      f0      :     0.006152  f :     0.045044
      f+1     :     0.006084
      f-1     :     0.007201
      f+2     :     0.004744
      f-2     :     0.007999
      f+3     :     0.007123
      f-3     :     0.005740
 35 H s       :     0.812705  s :     0.812705
      pz      :     0.017177  p :     0.068221
      px      :     0.024299
      py      :     0.026745
 36 H s       :     0.815128  s :     0.815128
      pz      :     0.015757  p :     0.056534
      px      :     0.025920
      py      :     0.014857
 37 H s       :     0.817303  s :     0.817303
      pz      :     0.027850  p :     0.066001
      px      :     0.021479
      py      :     0.016673
 38 H s       :     0.814214  s :     0.814214
      pz      :     0.014083  p :     0.061171
      px      :     0.028131
      py      :     0.018957
 39 H s       :     0.817468  s :     0.817468
      pz      :     0.018283  p :     0.057892
      px      :     0.011995
      py      :     0.027614
 40 H s       :     0.815238  s :     0.815238
      pz      :     0.015485  p :     0.062740
      px      :     0.032475
      py      :     0.014780
 41 H s       :     0.806851  s :     0.806851
      pz      :     0.017591  p :     0.066453
      px      :     0.026654
      py      :     0.022209
 42 H s       :     0.811885  s :     0.811885
      pz      :     0.029006  p :     0.070576
      px      :     0.022839
      py      :     0.018731
 43 H s       :     0.812957  s :     0.812957
      pz      :     0.012394  p :     0.060189
      px      :     0.034913
      py      :     0.012882
 44 H s       :     0.813619  s :     0.813619
      pz      :     0.034882  p :     0.068992
      px      :     0.016946
      py      :     0.017164
 45 C s       :     2.754067  s :     2.754067
      pz      :     0.997642  p :     2.996935
      px      :     1.000514
      py      :     0.998778
      dz2     :     0.097377  d :     0.441181
      dxz     :     0.081933
      dyz     :     0.101972
      dx2y2   :     0.047609
      dxy     :     0.112290
      f0      :     0.009771  f :     0.050702
      f+1     :     0.004181
      f-1     :     0.009113
      f+2     :     0.009806
      f-2     :     0.007375
      f+3     :     0.004339
      f-3     :     0.006117
 46 C s       :     2.772012  s :     2.772012
      pz      :     0.994747  p :     2.981850
      px      :     0.993924
      py      :     0.993179
      dz2     :     0.060046  d :     0.438266
      dxz     :     0.119045
      dyz     :     0.100081
      dx2y2   :     0.070125
      dxy     :     0.088969
      f0      :     0.008080  f :     0.048362
      f+1     :     0.004642
      f-1     :     0.009319
      f+2     :     0.007408
      f-2     :     0.006889
      f+3     :     0.003846
      f-3     :     0.008178
 47 C s       :     2.757089  s :     2.757089
      pz      :     1.005784  p :     2.994880
      px      :     0.995277
      py      :     0.993818
      dz2     :     0.084867  d :     0.450689
      dxz     :     0.077318
      dyz     :     0.117221
      dx2y2   :     0.111276
      dxy     :     0.060006
      f0      :     0.008934  f :     0.050812
      f+1     :     0.006992
      f-1     :     0.006357
      f+2     :     0.008050
      f-2     :     0.007996
      f+3     :     0.006141
      f-3     :     0.006342
 48 C s       :     2.753478  s :     2.753478
      pz      :     1.002732  p :     3.001844
      px      :     1.007800
      py      :     0.991311
      dz2     :     0.093296  d :     0.442339
      dxz     :     0.097915
      dyz     :     0.076674
      dx2y2   :     0.068816
      dxy     :     0.105638
      f0      :     0.006789  f :     0.051057
      f+1     :     0.007237
      f-1     :     0.008949
      f+2     :     0.007411
      f-2     :     0.007006
      f+3     :     0.007348
      f-3     :     0.006317
 49 C s       :     2.759673  s :     2.759673
      pz      :     0.998593  p :     2.992278
      px      :     0.994130
      py      :     0.999555
      dz2     :     0.108454  d :     0.445323
      dxz     :     0.038103
      dyz     :     0.098497
      dx2y2   :     0.117945
      dxy     :     0.082324
      f0      :     0.005145  f :     0.049960
      f+1     :     0.006023
      f-1     :     0.008624
      f+2     :     0.005322
      f-2     :     0.009842
      f+3     :     0.007386
      f-3     :     0.007618
 50 H s       :     0.805337  s :     0.805337
      pz      :     0.017124  p :     0.064854
      px      :     0.030585
      py      :     0.017145
 51 H s       :     0.811746  s :     0.811746
      pz      :     0.021011  p :     0.072355
      px      :     0.025680
      py      :     0.025664
 52 H s       :     0.813523  s :     0.813523
      pz      :     0.023894  p :     0.069512
      px      :     0.027701
      py      :     0.017916
 53 H s       :     0.811693  s :     0.811693
      pz      :     0.015127  p :     0.056717
      px      :     0.025338
      py      :     0.016252
 54 H s       :     0.813582  s :     0.813582
      pz      :     0.022397  p :     0.067903
      px      :     0.014932
      py      :     0.030574
 55 H s       :     0.815268  s :     0.815268
      pz      :     0.015057  p :     0.062744
      px      :     0.033309
      py      :     0.014378
 56 H s       :     0.811532  s :     0.811532
      pz      :     0.015957  p :     0.065867
      px      :     0.021463
      py      :     0.028448
 57 H s       :     0.811498  s :     0.811498
      pz      :     0.027636  p :     0.064749
      px      :     0.022673
      py      :     0.014440
 58 H s       :     0.812088  s :     0.812088
      pz      :     0.013284  p :     0.059970
      px      :     0.034940
      py      :     0.011746
 59 H s       :     0.807509  s :     0.807509
      pz      :     0.032103  p :     0.065255
      px      :     0.015003
      py      :     0.018148
 60 C s       :     2.762860  s :     2.762860
      pz      :     0.998746  p :     2.996975
      px      :     0.993254
      py      :     1.004975
      dz2     :     0.071539  d :     0.441993
      dxz     :     0.076053
      dyz     :     0.113622
      dx2y2   :     0.094633
      dxy     :     0.086147
      f0      :     0.005711  f :     0.048954
      f+1     :     0.004705
      f-1     :     0.010095
      f+2     :     0.006538
      f-2     :     0.007558
      f+3     :     0.008022
      f-3     :     0.006326
 61 C s       :     2.774711  s :     2.774711
      pz      :     1.001326  p :     2.999987
      px      :     0.996522
      py      :     1.002139
      dz2     :     0.071618  d :     0.418885
      dxz     :     0.075589
      dyz     :     0.091352
      dx2y2   :     0.077467
      dxy     :     0.102859
      f0      :     0.005138  f :     0.045903
      f+1     :     0.006411
      f-1     :     0.005924
      f+2     :     0.006301
      f-2     :     0.007098
      f+3     :     0.005944
      f-3     :     0.009088
 62 C s       :     2.782604  s :     2.782604
      pz      :     0.991369  p :     2.999545
      px      :     1.003811
      py      :     1.004366
      dz2     :     0.088830  d :     0.411114
      dxz     :     0.051076
      dyz     :     0.104470
      dx2y2   :     0.097982
      dxy     :     0.068756
      f0      :     0.006055  f :     0.044168
      f+1     :     0.006392
      f-1     :     0.006606
      f+2     :     0.004577
      f-2     :     0.007810
      f+3     :     0.007467
      f-3     :     0.005260
 63 C s       :     2.771497  s :     2.771497
      pz      :     0.992232  p :     2.997953
      px      :     1.004101
      py      :     1.001619
      dz2     :     0.081638  d :     0.420463
      dxz     :     0.113590
      dyz     :     0.062805
      dx2y2   :     0.092953
      dxy     :     0.069478
      f0      :     0.006729  f :     0.045820
      f+1     :     0.006740
      f-1     :     0.006864
      f+2     :     0.006365
      f-2     :     0.005267
      f+3     :     0.008991
      f-3     :     0.004865
 64 C s       :     2.749337  s :     2.749337
      pz      :     0.996646  p :     3.004870
      px      :     1.002005
      py      :     1.006218
      dz2     :     0.118624  d :     0.447102
      dxz     :     0.045328
      dyz     :     0.074334
      dx2y2   :     0.092563
      dxy     :     0.116253
      f0      :     0.005505  f :     0.052743
      f+1     :     0.004881
      f-1     :     0.007603
      f+2     :     0.009212
      f-2     :     0.008622
      f+3     :     0.008108
      f-3     :     0.008813
 65 H s       :     0.805091  s :     0.805091
      pz      :     0.024883  p :     0.063209
      px      :     0.015306
      py      :     0.023020
 66 H s       :     0.817484  s :     0.817484
      pz      :     0.016643  p :     0.066677
      px      :     0.033095
      py      :     0.016939
 67 H s       :     0.818516  s :     0.818516
      pz      :     0.031723  p :     0.067031
      px      :     0.016973
      py      :     0.018335
 68 H s       :     0.810520  s :     0.810520
      pz      :     0.016782  p :     0.061286
      px      :     0.024785
      py      :     0.019719
 69 H s       :     0.816320  s :     0.816320
      pz      :     0.028686  p :     0.064009
      px      :     0.017450
      py      :     0.017873
 70 H s       :     0.815662  s :     0.815662
      pz      :     0.012906  p :     0.061744
      px      :     0.036165
      py      :     0.012673
 71 H s       :     0.810400  s :     0.810400
      pz      :     0.016563  p :     0.069905
      px      :     0.019760
      py      :     0.033582
 72 H s       :     0.816476  s :     0.816476
      pz      :     0.024430  p :     0.064135
      px      :     0.024722
      py      :     0.014983
 73 H s       :     0.813715  s :     0.813715
      pz      :     0.016461  p :     0.070326
      px      :     0.030644
      py      :     0.023220
 74 H s       :     0.808888  s :     0.808888
      pz      :     0.034886  p :     0.064259
      px      :     0.014587
      py      :     0.014786
 75 C s       :     2.789037  s :     2.789037
      pz      :     0.996929  p :     2.995629
      px      :     0.994762
      py      :     1.003938
      dz2     :     0.053839  d :     0.421251
      dxz     :     0.109981
      dyz     :     0.093837
      dx2y2   :     0.069282
      dxy     :     0.094311
      f0      :     0.003903  f :     0.046507
      f+1     :     0.006248
      f-1     :     0.009287
      f+2     :     0.005218
      f-2     :     0.006991
      f+3     :     0.006447
      f-3     :     0.008413
 76 C s       :     2.786593  s :     2.786593
      pz      :     1.011851  p :     3.005545
      px      :     0.984673
      py      :     1.009021
      dz2     :     0.068755  d :     0.410447
      dxz     :     0.091642
      dyz     :     0.067145
      dx2y2   :     0.104093
      dxy     :     0.078812
      f0      :     0.003967  f :     0.044876
      f+1     :     0.008099
      f-1     :     0.004547
      f+2     :     0.007096
      f-2     :     0.005395
      f+3     :     0.007226
      f-3     :     0.008545
 77 C s       :     2.782319  s :     2.782319
      pz      :     1.005920  p :     2.996533
      px      :     0.982194
      py      :     1.008419
      dz2     :     0.096870  d :     0.413657
      dxz     :     0.049841
      dyz     :     0.068489
      dx2y2   :     0.080696
      dxy     :     0.117761
      f0      :     0.005051  f :     0.045392
      f+1     :     0.003122
      f-1     :     0.007638
      f+2     :     0.006990
      f-2     :     0.007584
      f+3     :     0.007968
      f-3     :     0.007038
 78 C s       :     2.773572  s :     2.773572
      pz      :     1.001789  p :     2.997414
      px      :     0.996243
      py      :     0.999382
      dz2     :     0.063281  d :     0.446622
      dxz     :     0.096552
      dyz     :     0.112206
      dx2y2   :     0.110881
      dxy     :     0.063702
      f0      :     0.006350  f :     0.050478
      f+1     :     0.006114
      f-1     :     0.008241
      f+2     :     0.007680
      f-2     :     0.006429
      f+3     :     0.008530
      f-3     :     0.007133
 79 C s       :     2.783798  s :     2.783798
      pz      :     0.996082  p :     2.993639
      px      :     1.001401
      py      :     0.996156
      dz2     :     0.107634  d :     0.427488
      dxz     :     0.085342
      dyz     :     0.041971
      dx2y2   :     0.094213
      dxy     :     0.098327
      f0      :     0.004087  f :     0.046232
      f+1     :     0.007803
      f-1     :     0.004554
      f+2     :     0.006720
      f-2     :     0.009153
      f+3     :     0.008118
      f-3     :     0.005798
 80 H s       :     0.811128  s :     0.811128
      pz      :     0.026459  p :     0.062105
      px      :     0.017561
      py      :     0.018085
 81 H s       :     0.806699  s :     0.806699
      pz      :     0.023514  p :     0.057114
      px      :     0.018546
      py      :     0.015054
 82 H s       :     0.817218  s :     0.817218
      pz      :     0.029750  p :     0.062498
      px      :     0.019967
      py      :     0.012781
 83 H s       :     0.817167  s :     0.817167
      pz      :     0.018271  p :     0.066557
      px      :     0.015145
      py      :     0.033141
 84 H s       :     0.810401  s :     0.810401
      pz      :     0.033616  p :     0.061076
      px      :     0.012649
      py      :     0.014810
 85 H s       :     0.815074  s :     0.815074
      pz      :     0.016439  p :     0.067636
      px      :     0.026446
      py      :     0.024751
 86 H s       :     0.814924  s :     0.814924
      pz      :     0.021772  p :     0.055818
      px      :     0.011037
      py      :     0.023010
 87 H s       :     0.812207  s :     0.812207
      pz      :     0.019749  p :     0.061201
      px      :     0.028788
      py      :     0.012664
 88 H s       :     0.811265  s :     0.811265
      pz      :     0.013414  p :     0.063563
      px      :     0.016927
      py      :     0.033223
 89 H s       :     0.812897  s :     0.812897
      pz      :     0.032176  p :     0.056331
      px      :     0.012012
      py      :     0.012143


                      *****************************
                      * 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      6.1571     6.0000    -0.1571     3.9953     3.6768     0.3185
  1 C      6.1793     6.0000    -0.1793     4.0000     3.6773     0.3228
  2 C      6.1694     6.0000    -0.1694     3.9861     3.6701     0.3160
  3 C      6.1630     6.0000    -0.1630     3.9896     3.6725     0.3171
  4 C      6.1704     6.0000    -0.1704     4.0030     3.6875     0.3155
  5 H      0.9075     1.0000     0.0925     0.9883     0.9370     0.0513
  6 H      0.9300     1.0000     0.0700     0.9964     0.9434     0.0529
  7 H      0.9214     1.0000     0.0786     0.9857     0.9336     0.0521
  8 H      0.9071     1.0000     0.0929     0.9841     0.9310     0.0531
  9 H      0.9203     1.0000     0.0797     0.9849     0.9330     0.0519
 10 H      0.9142     1.0000     0.0858     0.9853     0.9354     0.0499
 11 H      0.9073     1.0000     0.0927     0.9877     0.9372     0.0505
 12 H      0.9199     1.0000     0.0801     0.9852     0.9309     0.0543
 13 H      0.9179     1.0000     0.0821     0.9877     0.9373     0.0503
 14 H      0.9153     1.0000     0.0847     0.9843     0.9323     0.0519
 15 C      6.2242     6.0000    -0.2242     4.0075     3.6793     0.3282
 16 C      6.1771     6.0000    -0.1771     3.9977     3.6681     0.3296
 17 C      6.1342     6.0000    -0.1342     3.9562     3.6311     0.3251
 18 C      6.1667     6.0000    -0.1667     4.0175     3.6885     0.3290
 19 C      6.1739     6.0000    -0.1739     3.9856     3.6586     0.3270
 20 H      0.9012     1.0000     0.0988     0.9841     0.9303     0.0538
 21 H      0.9188     1.0000     0.0812     0.9816     0.9267     0.0549
 22 H      0.9083     1.0000     0.0917     0.9821     0.9295     0.0526
 23 H      0.9057     1.0000     0.0943     0.9828     0.9298     0.0530
 24 H      0.9223     1.0000     0.0777     1.0035     0.9542     0.0494
 25 H      0.9309     1.0000     0.0691     1.0070     0.9540     0.0531
 26 H      0.9271     1.0000     0.0729     0.9910     0.9390     0.0519
 27 H      0.8983     1.0000     0.1017     0.9822     0.9310     0.0512
 28 H      0.9020     1.0000     0.0980     0.9799     0.9271     0.0528
 29 H      0.9034     1.0000     0.0966     0.9795     0.9278     0.0517
 30 C      6.1617     6.0000    -0.1617     4.0134     3.6870     0.3264
 31 C      6.1632     6.0000    -0.1632     4.0117     3.6874     0.3243
 32 C      6.1874     6.0000    -0.1874     4.0041     3.6787     0.3254
 33 C      6.1444     6.0000    -0.1444     4.0043     3.6882     0.3162
 34 C      6.1924     6.0000    -0.1924     4.0044     3.6795     0.3249
 35 H      0.9058     1.0000     0.0942     0.9850     0.9347     0.0503
 36 H      0.9098     1.0000     0.0902     0.9851     0.9304     0.0547
 37 H      0.9077     1.0000     0.0923     0.9848     0.9343     0.0505
 38 H      0.9150     1.0000     0.0850     0.9894     0.9365     0.0529
 39 H      0.9125     1.0000     0.0875     0.9851     0.9307     0.0544
 40 H      0.9199     1.0000     0.0801     0.9846     0.9316     0.0530
 41 H      0.9198     1.0000     0.0802     0.9905     0.9395     0.0509
 42 H      0.9071     1.0000     0.0929     0.9820     0.9327     0.0494
 43 H      0.9150     1.0000     0.0850     0.9832     0.9297     0.0535
 44 H      0.9434     1.0000     0.0566     1.0064     0.9529     0.0535
 45 C      6.1240     6.0000    -0.1240     4.0229     3.7117     0.3112
 46 C      6.1543     6.0000    -0.1543     3.9980     3.6774     0.3206
 47 C      6.1851     6.0000    -0.1851     4.0413     3.7222     0.3190
 48 C      6.1751     6.0000    -0.1751     3.9829     3.6668     0.3162
 49 C      6.1712     6.0000    -0.1712     4.0455     3.7240     0.3215
 50 H      0.9399     1.0000     0.0601     0.9952     0.9421     0.0531
 51 H      0.9030     1.0000     0.0970     0.9914     0.9440     0.0475
 52 H      0.9162     1.0000     0.0838     0.9923     0.9428     0.0495
 53 H      0.9211     1.0000     0.0789     0.9885     0.9336     0.0550
 54 H      0.9197     1.0000     0.0803     0.9899     0.9395     0.0504
 55 H      0.9262     1.0000     0.0738     0.9890     0.9363     0.0527
 56 H      0.9188     1.0000     0.0812     0.9897     0.9390     0.0507
 57 H      0.9195     1.0000     0.0805     0.9851     0.9323     0.0527
 58 H      0.8988     1.0000     0.1012     0.9820     0.9303     0.0517
 59 H      0.9268     1.0000     0.0732     0.9882     0.9348     0.0534
 60 C      6.1960     6.0000    -0.1960     3.9957     3.6727     0.3230
 61 C      6.1633     6.0000    -0.1633     4.0076     3.6877     0.3199
 62 C      6.1560     6.0000    -0.1560     4.0160     3.6930     0.3230
 63 C      6.1822     6.0000    -0.1822     4.0120     3.6873     0.3247
 64 C      6.1545     6.0000    -0.1545     3.9863     3.6767     0.3097
 65 H      0.9202     1.0000     0.0798     0.9812     0.9278     0.0534
 66 H      0.9024     1.0000     0.0976     0.9836     0.9326     0.0510
 67 H      0.9104     1.0000     0.0896     0.9882     0.9375     0.0507
 68 H      0.9131     1.0000     0.0869     0.9837     0.9314     0.0523
 69 H      0.9303     1.0000     0.0697     0.9898     0.9352     0.0546
 70 H      0.9061     1.0000     0.0939     0.9885     0.9365     0.0520
 71 H      0.9310     1.0000     0.0690     0.9936     0.9412     0.0524
 72 H      0.9037     1.0000     0.0963     0.9806     0.9294     0.0512
 73 H      0.9122     1.0000     0.0878     0.9842     0.9353     0.0489
 74 H      0.9172     1.0000     0.0828     0.9860     0.9352     0.0508
 75 C      6.1593     6.0000    -0.1593     3.9891     3.6655     0.3236
 76 C      6.2094     6.0000    -0.2094     3.9894     3.6612     0.3282
 77 C      6.1000     6.0000    -0.1000     3.9785     3.6555     0.3229
 78 C      6.2012     6.0000    -0.2012     4.0075     3.6865     0.3210
 79 C      6.1562     6.0000    -0.1562     4.0072     3.6840     0.3231
 80 H      0.9079     1.0000     0.0921     0.9891     0.9369     0.0522
 81 H      0.9200     1.0000     0.0800     0.9863     0.9306     0.0557
 82 H      0.9201     1.0000     0.0799     0.9855     0.9322     0.0533
 83 H      0.9096     1.0000     0.0904     0.9855     0.9344     0.0510
 84 H      0.9544     1.0000     0.0456     1.0109     0.9535     0.0574
 85 H      0.9094     1.0000     0.0906     0.9917     0.9415     0.0501
 86 H      0.9178     1.0000     0.0822     0.9807     0.9255     0.0552
 87 H      0.9091     1.0000     0.0909     0.9888     0.9366     0.0521
 88 H      0.9199     1.0000     0.0801     0.9886     0.9358     0.0529
 89 H      0.9081     1.0000     0.0919     0.9847     0.9306     0.0541

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9076 B(  0-C ,  4-C ) :   0.8983 B(  0-C ,  5-H ) :   0.9448 
B(  0-C ,  6-H ) :   0.9603 B(  1-C ,  2-C ) :   0.9007 B(  1-C ,  7-H ) :   0.9555 
B(  1-C ,  8-H ) :   0.9410 B(  2-C ,  3-C ) :   0.9002 B(  2-C ,  9-H ) :   0.9553 
B(  2-C , 10-H ) :   0.9559 B(  3-C ,  4-C ) :   0.9105 B(  3-C , 11-H ) :   0.9483 
B(  3-C , 12-H ) :   0.9468 B(  4-C , 13-H ) :   0.9586 B(  4-C , 14-H ) :   0.9504 
B( 15-C , 16-C ) :   0.9111 B( 15-C , 19-C ) :   0.9017 B( 15-C , 20-H ) :   0.9446 
B( 15-C , 21-H ) :   0.9525 B( 16-C , 17-C ) :   0.8826 B( 16-C , 22-H ) :   0.9527 
B( 16-C , 23-H ) :   0.9488 B( 17-C , 18-C ) :   0.8971 B( 17-C , 24-H ) :   0.9562 
B( 17-C , 25-H ) :   0.9525 B( 18-C , 19-C ) :   0.9085 B( 18-C , 26-H ) :   0.9588 
B( 18-C , 27-H ) :   0.9457 B( 19-C , 28-H ) :   0.9446 B( 19-C , 29-H ) :   0.9458 
B( 30-C , 31-C ) :   0.9176 B( 30-C , 34-C ) :   0.8997 B( 30-C , 35-H ) :   0.9552 
B( 30-C , 36-H ) :   0.9439 B( 31-C , 32-C ) :   0.9110 B( 31-C , 37-H ) :   0.9436 
B( 31-C , 38-H ) :   0.9493 B( 32-C , 33-C ) :   0.9124 B( 32-C , 39-H ) :   0.9437 
B( 32-C , 40-H ) :   0.9520 B( 33-C , 34-C ) :   0.9122 B( 33-C , 41-H ) :   0.9515 
B( 33-C , 42-H ) :   0.9481 B( 34-C , 43-H ) :   0.9481 B( 34-C , 44-H ) :   0.9497 
B( 45-C , 46-C ) :   0.9046 B( 45-C , 49-C ) :   0.9334 B( 45-C , 50-H ) :   0.9509 
B( 45-C , 51-H ) :   0.9481 B( 46-C , 47-C ) :   0.9202 B( 46-C , 52-H ) :   0.9504 
B( 46-C , 53-H ) :   0.9432 B( 47-C , 48-C ) :   0.9034 B( 47-C , 54-H ) :   0.9517 
B( 47-C , 55-H ) :   0.9552 B( 48-C , 49-C ) :   0.9098 B( 48-C , 56-H ) :   0.9544 
B( 48-C , 57-H ) :   0.9483 B( 49-C , 58-H ) :   0.9413 B( 49-C , 59-H ) :   0.9540 
B( 60-C , 61-C ) :   0.9051 B( 60-C , 64-C ) :   0.9013 B( 60-C , 65-H ) :   0.9565 
B( 60-C , 66-H ) :   0.9497 B( 61-C , 62-C ) :   0.9129 B( 61-C , 67-H ) :   0.9482 
B( 61-C , 68-H ) :   0.9476 B( 62-C , 63-C ) :   0.9135 B( 62-C , 69-H ) :   0.9515 
B( 62-C , 70-H ) :   0.9447 B( 63-C , 64-C ) :   0.9025 B( 63-C , 71-H ) :   0.9599 
B( 63-C , 72-H ) :   0.9429 B( 64-C , 73-H ) :   0.9550 B( 64-C , 74-H ) :   0.9515 
B( 75-C , 76-C ) :   0.8902 B( 75-C , 79-C ) :   0.9218 B( 75-C , 80-H ) :   0.9412 
B( 75-C , 81-H ) :   0.9482 B( 76-C , 77-C ) :   0.8988 B( 76-C , 82-H ) :   0.9540 
B( 76-C , 83-H ) :   0.9452 B( 77-C , 78-C ) :   0.9014 B( 77-C , 84-H ) :   0.9595 
B( 77-C , 85-H ) :   0.9479 B( 78-C , 79-C ) :   0.9115 B( 78-C , 86-H ) :   0.9507 
B( 78-C , 87-H ) :   0.9484 B( 79-C , 88-H ) :   0.9488 B( 79-C , 89-H ) :   0.9372 



                *******************************************
                * 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 :   -0.217600
   1 C :   -0.225253
   2 C :   -0.223369
   3 C :   -0.211721
   4 C :   -0.221109
   5 H :    0.116269
   6 H :    0.103235
   7 H :    0.105009
   8 H :    0.115210
   9 H :    0.106486
  10 H :    0.111755
  11 H :    0.117437
  12 H :    0.104405
  13 H :    0.109444
  14 H :    0.110188
  15 C :   -0.262846
  16 C :   -0.223393
  17 C :   -0.204633
  18 C :   -0.214669
  19 C :   -0.221685
  20 H :    0.121871
  21 H :    0.107647
  22 H :    0.114938
  23 H :    0.117157
  24 H :    0.108473
  25 H :    0.102119
  26 H :    0.094058
  27 H :    0.124597
  28 H :    0.120702
  29 H :    0.120387
  30 C :   -0.206834
  31 C :   -0.215188
  32 C :   -0.232997
  33 C :   -0.194445
  34 C :   -0.238592
  35 H :    0.116675
  36 H :    0.112041
  37 H :    0.113526
  38 H :    0.109364
  39 H :    0.112928
  40 H :    0.105515
  41 H :    0.104587
  42 H :    0.115165
  43 H :    0.109090
  44 H :    0.084003
  45 C :   -0.179315
  46 C :   -0.199026
  47 C :   -0.236757
  48 C :   -0.228027
  49 C :   -0.213815
  50 H :    0.088360
  51 H :    0.117435
  52 H :    0.105046
  53 H :    0.104201
  54 H :    0.107276
  55 H :    0.100692
  56 H :    0.105303
  57 H :    0.108223
  58 H :    0.120131
  59 H :    0.100526
  60 C :   -0.245121
  61 C :   -0.212382
  62 C :   -0.203281
  63 C :   -0.241581
  64 C :   -0.203723
  65 H :    0.106163
  66 H :    0.121939
  67 H :    0.113189
  68 H :    0.109653
  69 H :    0.094437
  70 H :    0.115948
  71 H :    0.104566
  72 H :    0.118899
  73 H :    0.113588
  74 H :    0.108755
  75 C :   -0.201554
  76 C :   -0.257776
  77 C :   -0.165608
  78 C :   -0.245959
  79 C :   -0.204952
  80 H :    0.114308
  81 H :    0.102311
  82 H :    0.106613
  83 H :    0.114225
  84 H :    0.082808
  85 H :    0.112807
  86 H :    0.107983
  87 H :    0.114692
  88 H :    0.105698
  89 H :    0.113149
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265943
   1 C :   -0.256524
   2 C :   -0.270639
   3 C :   -0.266434
   4 C :   -0.264300
   5 H :    0.130663
   6 H :    0.134865
   7 H :    0.131807
   8 H :    0.134652
   9 H :    0.129858
  10 H :    0.125577
  11 H :    0.129659
  12 H :    0.148134
  13 H :    0.125752
  14 H :    0.132818
  15 C :   -0.276706
  16 C :   -0.259870
  17 C :   -0.239769
  18 C :   -0.254695
  19 C :   -0.270538
  20 H :    0.136499
  21 H :    0.133381
  22 H :    0.131532
  23 H :    0.129773
  24 H :    0.116577
  25 H :    0.121606
  26 H :    0.125435
  27 H :    0.130505
  28 H :    0.135840
  29 H :    0.129913
  30 C :   -0.252106
  31 C :   -0.254136
  32 C :   -0.279881
  33 C :   -0.264169
  34 C :   -0.263050
  35 H :    0.127914
  36 H :    0.140060
  37 H :    0.125467
  38 H :    0.135194
  39 H :    0.136550
  40 H :    0.132007
  41 H :    0.135910
  42 H :    0.126310
  43 H :    0.137431
  44 H :    0.126248
  45 C :   -0.261513
  46 C :   -0.259087
  47 C :   -0.273276
  48 C :   -0.268513
  49 C :   -0.266819
  50 H :    0.138960
  51 H :    0.124472
  52 H :    0.125458
  53 H :    0.143609
  54 H :    0.128151
  55 H :    0.131493
  56 H :    0.132017
  57 H :    0.133480
  58 H :    0.138412
  59 H :    0.137484
  60 C :   -0.270554
  61 C :   -0.259188
  62 C :   -0.256757
  63 C :   -0.255233
  64 C :   -0.273315
  65 H :    0.142581
  66 H :    0.125107
  67 H :    0.123428
  68 H :    0.138192
  69 H :    0.129001
  70 H :    0.133090
  71 H :    0.129417
  72 H :    0.129111
  73 H :    0.124517
  74 H :    0.136844
  75 C :   -0.272405
  76 C :   -0.267318
  77 C :   -0.257853
  78 C :   -0.288864
  79 C :   -0.271812
  80 H :    0.136818
  81 H :    0.146794
  82 H :    0.130056
  83 H :    0.125557
  84 H :    0.138879
  85 H :    0.126304
  86 H :    0.140211
  87 H :    0.137070
  88 H :    0.135101
  89 H :    0.141714

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.778384  s :     2.778384
      pz      :     0.996737  p :     3.027974
      px      :     1.009550
      py      :     1.021687
      dz2     :     0.066595  d :     0.412928
      dxz     :     0.091818
      dyz     :     0.105625
      dx2y2   :     0.067262
      dxy     :     0.081629
      f0      :     0.008406  f :     0.046656
      f+1     :     0.008095
      f-1     :     0.005183
      f+2     :     0.006867
      f-2     :     0.006209
      f+3     :     0.007959
      f-3     :     0.003937
  1 C s       :     2.789424  s :     2.789424
      pz      :     0.991198  p :     3.019713
      px      :     1.006437
      py      :     1.022078
      dz2     :     0.091254  d :     0.402124
      dxz     :     0.094285
      dyz     :     0.078477
      dx2y2   :     0.081103
      dxy     :     0.057006
      f0      :     0.007057  f :     0.045263
      f+1     :     0.009152
      f-1     :     0.007440
      f+2     :     0.005733
      f-2     :     0.005569
      f+3     :     0.004323
      f-3     :     0.005988
  2 C s       :     2.767538  s :     2.767538
      pz      :     0.987822  p :     3.024457
      px      :     1.013940
      py      :     1.022696
      dz2     :     0.099596  d :     0.430165
      dxz     :     0.096983
      dyz     :     0.078124
      dx2y2   :     0.094102
      dxy     :     0.061359
      f0      :     0.008105  f :     0.048479
      f+1     :     0.008940
      f-1     :     0.007735
      f+2     :     0.006210
      f-2     :     0.005941
      f+3     :     0.004733
      f-3     :     0.006813
  3 C s       :     2.773643  s :     2.773643
      pz      :     0.998621  p :     3.022810
      px      :     1.007474
      py      :     1.016715
      dz2     :     0.063706  d :     0.420046
      dxz     :     0.103236
      dyz     :     0.098658
      dx2y2   :     0.069592
      dxy     :     0.084856
      f0      :     0.009719  f :     0.049935
      f+1     :     0.007921
      f-1     :     0.005080
      f+2     :     0.006129
      f-2     :     0.007202
      f+3     :     0.009610
      f-3     :     0.004274
  4 C s       :     2.767416  s :     2.767416
      pz      :     0.993516  p :     3.026590
      px      :     1.015524
      py      :     1.017550
      dz2     :     0.123869  d :     0.423005
      dxz     :     0.085051
      dyz     :     0.077922
      dx2y2   :     0.099613
      dxy     :     0.036550
      f0      :     0.007829  f :     0.047289
      f+1     :     0.008381
      f-1     :     0.009083
      f+2     :     0.005979
      f-2     :     0.008267
      f+3     :     0.002216
      f-3     :     0.005534
  5 H s       :     0.804399  s :     0.804399
      pz      :     0.024670  p :     0.064938
      px      :     0.014055
      py      :     0.026213
  6 H s       :     0.799899  s :     0.799899
      pz      :     0.017831  p :     0.065236
      px      :     0.022412
      py      :     0.024993
  7 H s       :     0.801346  s :     0.801346
      pz      :     0.017055  p :     0.066848
      px      :     0.015008
      py      :     0.034785
  8 H s       :     0.805329  s :     0.805329
      pz      :     0.015902  p :     0.060019
      px      :     0.027416
      py      :     0.016701
  9 H s       :     0.802838  s :     0.802838
      pz      :     0.017045  p :     0.067304
      px      :     0.015159
      py      :     0.035099
 10 H s       :     0.803371  s :     0.803371
      pz      :     0.018922  p :     0.071052
      px      :     0.031970
      py      :     0.020160
 11 H s       :     0.803694  s :     0.803694
      pz      :     0.020817  p :     0.066647
      px      :     0.021950
      py      :     0.023881
 12 H s       :     0.791504  s :     0.791504
      pz      :     0.018141  p :     0.060361
      px      :     0.017987
      py      :     0.024233
 13 H s       :     0.800467  s :     0.800467
      pz      :     0.017550  p :     0.073781
      px      :     0.036712
      py      :     0.019519
 14 H s       :     0.801880  s :     0.801880
      pz      :     0.013908  p :     0.065302
      px      :     0.015204
      py      :     0.036190
 15 C s       :     2.793510  s :     2.793510
      pz      :     1.029094  p :     3.029007
      px      :     0.995353
      py      :     1.004560
      dz2     :     0.046928  d :     0.410238
      dxz     :     0.093972
      dyz     :     0.072807
      dx2y2   :     0.094648
      dxy     :     0.101884
      f0      :     0.004380  f :     0.043951
      f+1     :     0.005142
      f-1     :     0.004534
      f+2     :     0.005590
      f-2     :     0.005802
      f+3     :     0.010873
      f-3     :     0.007628
 16 C s       :     2.795077  s :     2.795077
      pz      :     1.032892  p :     3.029358
      px      :     0.997415
      py      :     0.999051
      dz2     :     0.067028  d :     0.393107
      dxz     :     0.065485
      dyz     :     0.070584
      dx2y2   :     0.086666
      dxy     :     0.103344
      f0      :     0.005188  f :     0.042328
      f+1     :     0.003426
      f-1     :     0.003958
      f+2     :     0.006059
      f-2     :     0.007070
      f+3     :     0.009467
      f-3     :     0.007160
 17 C s       :     2.789302  s :     2.789302
      pz      :     1.045350  p :     3.036597
      px      :     0.986160
      py      :     1.005088
      dz2     :     0.044304  d :     0.373019
      dxz     :     0.068608
      dyz     :     0.086640
      dx2y2   :     0.086320
      dxy     :     0.087146
      f0      :     0.003238  f :     0.040852
      f+1     :     0.006989
      f-1     :     0.004915
      f+2     :     0.004238
      f-2     :     0.004721
      f+3     :     0.008089
      f-3     :     0.008661
 18 C s       :     2.791589  s :     2.791589
      pz      :     1.040495  p :     3.033464
      px      :     1.004163
      py      :     0.988806
      dz2     :     0.075655  d :     0.386901
      dxz     :     0.055344
      dyz     :     0.063826
      dx2y2   :     0.101703
      dxy     :     0.090374
      f0      :     0.007050  f :     0.042742
      f+1     :     0.002156
      f-1     :     0.004526
      f+2     :     0.005759
      f-2     :     0.006146
      f+3     :     0.007525
      f-3     :     0.009582
 19 C s       :     2.789762  s :     2.789762
      pz      :     1.027724  p :     3.029448
      px      :     0.997442
      py      :     1.004282
      dz2     :     0.046478  d :     0.407043
      dxz     :     0.068486
      dyz     :     0.098844
      dx2y2   :     0.098029
      dxy     :     0.095205
      f0      :     0.004261  f :     0.044285
      f+1     :     0.005175
      f-1     :     0.005449
      f+2     :     0.005174
      f-2     :     0.005411
      f+3     :     0.008850
      f-3     :     0.009965
 20 H s       :     0.803056  s :     0.803056
      pz      :     0.023370  p :     0.060444
      px      :     0.019233
      py      :     0.017842
 21 H s       :     0.804440  s :     0.804440
      pz      :     0.029919  p :     0.062179
      px      :     0.018430
      py      :     0.013830
 22 H s       :     0.802856  s :     0.802856
      pz      :     0.021772  p :     0.065612
      px      :     0.021968
      py      :     0.021872
 23 H s       :     0.807102  s :     0.807102
      pz      :     0.034285  p :     0.063125
      px      :     0.015319
      py      :     0.013521
 24 H s       :     0.810000  s :     0.810000
      pz      :     0.029211  p :     0.073423
      px      :     0.016685
      py      :     0.027527
 25 H s       :     0.804946  s :     0.804946
      pz      :     0.031491  p :     0.073448
      px      :     0.022106
      py      :     0.019851
 26 H s       :     0.803955  s :     0.803955
      pz      :     0.037732  p :     0.070611
      px      :     0.015759
      py      :     0.017120
 27 H s       :     0.805298  s :     0.805298
      pz      :     0.019578  p :     0.064197
      px      :     0.031039
      py      :     0.013580
 28 H s       :     0.802503  s :     0.802503
      pz      :     0.027057  p :     0.061657
      px      :     0.012892
      py      :     0.021708
 29 H s       :     0.805001  s :     0.805001
      pz      :     0.029597  p :     0.065087
      px      :     0.016306
      py      :     0.019183
 30 C s       :     2.797838  s :     2.797838
      pz      :     0.997770  p :     3.019962
      px      :     1.016254
      py      :     1.005937
      dz2     :     0.082309  d :     0.392143
      dxz     :     0.083382
      dyz     :     0.092108
      dx2y2   :     0.042671
      dxy     :     0.091673
      f0      :     0.008675  f :     0.042163
      f+1     :     0.003842
      f-1     :     0.006558
      f+2     :     0.007924
      f-2     :     0.006223
      f+3     :     0.004168
      f-3     :     0.004773
 31 C s       :     2.798567  s :     2.798567
      pz      :     1.004979  p :     3.025480
      px      :     1.016922
      py      :     1.003578
      dz2     :     0.061455  d :     0.387737
      dxz     :     0.090959
      dyz     :     0.092886
      dx2y2   :     0.060033
      dxy     :     0.082405
      f0      :     0.004797  f :     0.042352
      f+1     :     0.005156
      f-1     :     0.009156
      f+2     :     0.006562
      f-2     :     0.006059
      f+3     :     0.003218
      f-3     :     0.007405
 32 C s       :     2.786957  s :     2.786957
      pz      :     1.008594  p :     3.017749
      px      :     1.009777
      py      :     0.999377
      dz2     :     0.078283  d :     0.429220
      dxz     :     0.083175
      dyz     :     0.102564
      dx2y2   :     0.103763
      dxy     :     0.061436
      f0      :     0.008086  f :     0.045955
      f+1     :     0.005921
      f-1     :     0.005710
      f+2     :     0.007020
      f-2     :     0.007372
      f+3     :     0.006085
      f-3     :     0.005760
 33 C s       :     2.772096  s :     2.772096
      pz      :     1.017626  p :     3.031245
      px      :     1.011823
      py      :     1.001796
      dz2     :     0.072284  d :     0.414313
      dxz     :     0.085487
      dyz     :     0.084798
      dx2y2   :     0.066959
      dxy     :     0.104785
      f0      :     0.005746  f :     0.046514
      f+1     :     0.006870
      f-1     :     0.006268
      f+2     :     0.006547
      f-2     :     0.007476
      f+3     :     0.005304
      f-3     :     0.008303
 34 C s       :     2.783819  s :     2.783819
      pz      :     1.010863  p :     3.032953
      px      :     1.014859
      py      :     1.007231
      dz2     :     0.101891  d :     0.401475
      dxz     :     0.042463
      dyz     :     0.093312
      dx2y2   :     0.097475
      dxy     :     0.066335
      f0      :     0.006175  f :     0.044802
      f+1     :     0.005950
      f-1     :     0.007090
      f+2     :     0.004794
      f-2     :     0.008033
      f+3     :     0.006939
      f-3     :     0.005821
 35 H s       :     0.802742  s :     0.802742
      pz      :     0.017695  p :     0.069344
      px      :     0.024602
      py      :     0.027047
 36 H s       :     0.802321  s :     0.802321
      pz      :     0.016146  p :     0.057619
      px      :     0.026064
      py      :     0.015409
 37 H s       :     0.807447  s :     0.807447
      pz      :     0.028048  p :     0.067085
      px      :     0.021889
      py      :     0.017148
 38 H s       :     0.802483  s :     0.802483
      pz      :     0.014733  p :     0.062323
      px      :     0.028193
      py      :     0.019396
 39 H s       :     0.804278  s :     0.804278
      pz      :     0.018740  p :     0.059171
      px      :     0.012563
      py      :     0.027868
 40 H s       :     0.804058  s :     0.804058
      pz      :     0.016081  p :     0.063935
      px      :     0.032509
      py      :     0.015345
 41 H s       :     0.796340  s :     0.796340
      pz      :     0.018149  p :     0.067750
      px      :     0.026904
      py      :     0.022697
 42 H s       :     0.801719  s :     0.801719
      pz      :     0.029361  p :     0.071971
      px      :     0.023163
      py      :     0.019447
 43 H s       :     0.801163  s :     0.801163
      pz      :     0.013009  p :     0.061405
      px      :     0.034899
      py      :     0.013497
 44 H s       :     0.803600  s :     0.803600
      pz      :     0.034792  p :     0.070152
      px      :     0.017541
      py      :     0.017818
 45 C s       :     2.759797  s :     2.759797
      pz      :     1.003411  p :     3.019791
      px      :     1.011135
      py      :     1.005245
      dz2     :     0.097186  d :     0.431455
      dxz     :     0.080170
      dyz     :     0.098542
      dx2y2   :     0.047348
      dxy     :     0.108210
      f0      :     0.009735  f :     0.050470
      f+1     :     0.004148
      f-1     :     0.009128
      f+2     :     0.009933
      f-2     :     0.007201
      f+3     :     0.004317
      f-3     :     0.006008
 46 C s       :     2.777950  s :     2.777950
      pz      :     1.001136  p :     3.003856
      px      :     1.004674
      py      :     0.998046
      dz2     :     0.060502  d :     0.429172
      dxz     :     0.115015
      dyz     :     0.097475
      dx2y2   :     0.070243
      dxy     :     0.085936
      f0      :     0.008118  f :     0.048110
      f+1     :     0.004619
      f-1     :     0.009408
      f+2     :     0.007318
      f-2     :     0.006712
      f+3     :     0.003785
      f-3     :     0.008150
 47 C s       :     2.762927  s :     2.762927
      pz      :     1.012020  p :     3.018338
      px      :     1.005811
      py      :     1.000507
      dz2     :     0.085282  d :     0.441475
      dxz     :     0.075042
      dyz     :     0.113500
      dx2y2   :     0.108555
      dxy     :     0.059095
      f0      :     0.008941  f :     0.050537
      f+1     :     0.006947
      f-1     :     0.006388
      f+2     :     0.007889
      f-2     :     0.007937
      f+3     :     0.006060
      f-3     :     0.006374
 48 C s       :     2.759273  s :     2.759273
      pz      :     1.009777  p :     3.025770
      px      :     1.016732
      py      :     0.999261
      dz2     :     0.091960  d :     0.432645
      dxz     :     0.093357
      dyz     :     0.077007
      dx2y2   :     0.069301
      dxy     :     0.101021
      f0      :     0.006934  f :     0.050825
      f+1     :     0.007020
      f-1     :     0.008882
      f+2     :     0.007367
      f-2     :     0.007038
      f+3     :     0.007191
      f-3     :     0.006394
 49 C s       :     2.765399  s :     2.765399
      pz      :     1.009214  p :     3.015808
      px      :     1.005201
      py      :     1.001393
      dz2     :     0.105300  d :     0.435913
      dxz     :     0.037874
      dyz     :     0.096293
      dx2y2   :     0.115398
      dxy     :     0.081047
      f0      :     0.005073  f :     0.049699
      f+1     :     0.005934
      f-1     :     0.008524
      f+2     :     0.005341
      f-2     :     0.009896
      f+3     :     0.007196
      f-3     :     0.007735
 50 H s       :     0.794937  s :     0.794937
      pz      :     0.017743  p :     0.066103
      px      :     0.030618
      py      :     0.017742
 51 H s       :     0.801763  s :     0.801763
      pz      :     0.021463  p :     0.073765
      px      :     0.026077
      py      :     0.026225
 52 H s       :     0.803773  s :     0.803773
      pz      :     0.024356  p :     0.070769
      px      :     0.027961
      py      :     0.018451
 53 H s       :     0.798397  s :     0.798397
      pz      :     0.015807  p :     0.057994
      px      :     0.025430
      py      :     0.016757
 54 H s       :     0.802444  s :     0.802444
      pz      :     0.022924  p :     0.069405
      px      :     0.015649
      py      :     0.030832
 55 H s       :     0.804349  s :     0.804349
      pz      :     0.015720  p :     0.064158
      px      :     0.033450
      py      :     0.014987
 56 H s       :     0.800694  s :     0.800694
      pz      :     0.016562  p :     0.067289
      px      :     0.021992
      py      :     0.028735
 57 H s       :     0.800377  s :     0.800377
      pz      :     0.027980  p :     0.066143
      px      :     0.023015
      py      :     0.015148
 58 H s       :     0.800404  s :     0.800404
      pz      :     0.013873  p :     0.061184
      px      :     0.034960
      py      :     0.012351
 59 H s       :     0.795865  s :     0.795865
      pz      :     0.032381  p :     0.066651
      px      :     0.015628
      py      :     0.018642
 60 C s       :     2.768584  s :     2.768584
      pz      :     1.007343  p :     3.020605
      px      :     1.002000
      py      :     1.011262
      dz2     :     0.072408  d :     0.432732
      dxz     :     0.072796
      dyz     :     0.109678
      dx2y2   :     0.091298
      dxy     :     0.086551
      f0      :     0.005705  f :     0.048633
      f+1     :     0.004686
      f-1     :     0.010051
      f+2     :     0.006303
      f-2     :     0.007604
      f+3     :     0.008005
      f-3     :     0.006280
 61 C s       :     2.780720  s :     2.780720
      pz      :     1.011189  p :     3.024368
      px      :     1.004483
      py      :     1.008696
      dz2     :     0.070324  d :     0.408453
      dxz     :     0.071494
      dyz     :     0.089794
      dx2y2   :     0.076130
      dxy     :     0.100711
      f0      :     0.005110  f :     0.045647
      f+1     :     0.006388
      f-1     :     0.005840
      f+2     :     0.006207
      f-2     :     0.007057
      f+3     :     0.005907
      f-3     :     0.009139
 62 C s       :     2.788735  s :     2.788735
      pz      :     0.999390  p :     3.023464
      px      :     1.016219
      py      :     1.007854
      dz2     :     0.085874  d :     0.400635
      dxz     :     0.049622
      dyz     :     0.102705
      dx2y2   :     0.093795
      dxy     :     0.068639
      f0      :     0.006154  f :     0.043923
      f+1     :     0.006279
      f-1     :     0.006469
      f+2     :     0.004638
      f-2     :     0.007781
      f+3     :     0.007313
      f-3     :     0.005289
 63 C s       :     2.777497  s :     2.777497
      pz      :     0.998458  p :     3.020936
      px      :     1.011034
      py      :     1.011444
      dz2     :     0.080921  d :     0.411294
      dxz     :     0.109828
      dyz     :     0.061553
      dx2y2   :     0.091072
      dxy     :     0.067920
      f0      :     0.006693  f :     0.045506
      f+1     :     0.006680
      f-1     :     0.006859
      f+2     :     0.006287
      f-2     :     0.005235
      f+3     :     0.008896
      f-3     :     0.004856
 64 C s       :     2.754571  s :     2.754571
      pz      :     1.007592  p :     3.029222
      px      :     1.010150
      py      :     1.011480
      dz2     :     0.114446  d :     0.437029
      dxz     :     0.044669
      dyz     :     0.072815
      dx2y2   :     0.091379
      dxy     :     0.113720
      f0      :     0.005259  f :     0.052493
      f+1     :     0.004852
      f-1     :     0.007679
      f+2     :     0.009194
      f-2     :     0.008659
      f+3     :     0.008258
      f-3     :     0.008591
 65 H s       :     0.792718  s :     0.792718
      pz      :     0.025247  p :     0.064701
      px      :     0.015922
      py      :     0.023531
 66 H s       :     0.806877  s :     0.806877
      pz      :     0.017289  p :     0.068016
      px      :     0.033216
      py      :     0.017511
 67 H s       :     0.808267  s :     0.808267
      pz      :     0.031863  p :     0.068305
      px      :     0.017510
      py      :     0.018931
 68 H s       :     0.799324  s :     0.799324
      pz      :     0.017286  p :     0.062484
      px      :     0.025027
      py      :     0.020171
 69 H s       :     0.805826  s :     0.805826
      pz      :     0.028836  p :     0.065174
      px      :     0.017972
      py      :     0.018365
 70 H s       :     0.803981  s :     0.803981
      pz      :     0.013496  p :     0.062929
      px      :     0.036137
      py      :     0.013296
 71 H s       :     0.799245  s :     0.799245
      pz      :     0.017223  p :     0.071337
      px      :     0.020215
      py      :     0.033899
 72 H s       :     0.805477  s :     0.805477
      pz      :     0.024719  p :     0.065412
      px      :     0.025091
      py      :     0.015602
 73 H s       :     0.803742  s :     0.803742
      pz      :     0.017147  p :     0.071741
      px      :     0.030907
      py      :     0.023687
 74 H s       :     0.797494  s :     0.797494
      pz      :     0.034982  p :     0.065662
      px      :     0.015212
      py      :     0.015468
 75 C s       :     2.795185  s :     2.795185
      pz      :     1.005955  p :     3.020079
      px      :     1.003866
      py      :     1.010258
      dz2     :     0.054534  d :     0.410883
      dxz     :     0.105507
      dyz     :     0.089693
      dx2y2   :     0.070021
      dxy     :     0.091128
      f0      :     0.003881  f :     0.046259
      f+1     :     0.006210
      f-1     :     0.009266
      f+2     :     0.005228
      f-2     :     0.006736
      f+3     :     0.006474
      f-3     :     0.008463
 76 C s       :     2.792896  s :     2.792896
      pz      :     1.023411  p :     3.029770
      px      :     0.988795
      py      :     1.017564
      dz2     :     0.067330  d :     0.400048
      dxz     :     0.089028
      dyz     :     0.064290
      dx2y2   :     0.101911
      dxy     :     0.077490
      f0      :     0.003946  f :     0.044604
      f+1     :     0.007923
      f-1     :     0.004590
      f+2     :     0.006993
      f-2     :     0.005358
      f+3     :     0.007272
      f-3     :     0.008523
 77 C s       :     2.788637  s :     2.788637
      pz      :     1.018406  p :     3.020250
      px      :     0.988347
      py      :     1.013497
      dz2     :     0.092758  d :     0.403849
      dxz     :     0.050266
      dyz     :     0.066197
      dx2y2   :     0.079892
      dxy     :     0.114735
      f0      :     0.004879  f :     0.045118
      f+1     :     0.003108
      f-1     :     0.007632
      f+2     :     0.006989
      f-2     :     0.007573
      f+3     :     0.008037
      f-3     :     0.006900
 78 C s       :     2.779306  s :     2.779306
      pz      :     1.011359  p :     3.022969
      px      :     1.004106
      py      :     1.007504
      dz2     :     0.064582  d :     0.436340
      dxz     :     0.092137
      dyz     :     0.108012
      dx2y2   :     0.106860
      dxy     :     0.064748
      f0      :     0.006261  f :     0.050249
      f+1     :     0.006163
      f-1     :     0.008236
      f+2     :     0.007324
      f-2     :     0.006570
      f+3     :     0.008545
      f-3     :     0.007150
 79 C s       :     2.789998  s :     2.789998
      pz      :     1.007788  p :     3.018201
      px      :     1.003977
      py      :     1.006436
      dz2     :     0.104320  d :     0.417648
      dxz     :     0.083082
      dyz     :     0.041468
      dx2y2   :     0.092686
      dxy     :     0.096091
      f0      :     0.003948  f :     0.045966
      f+1     :     0.007869
      f-1     :     0.004490
      f+2     :     0.006679
      f-2     :     0.009166
      f+3     :     0.008006
      f-3     :     0.005808
 80 H s       :     0.799990  s :     0.799990
      pz      :     0.026564  p :     0.063193
      px      :     0.018196
      py      :     0.018433
 81 H s       :     0.795087  s :     0.795087
      pz      :     0.023510  p :     0.058119
      px      :     0.019030
      py      :     0.015579
 82 H s       :     0.806237  s :     0.806237
      pz      :     0.029887  p :     0.063707
      px      :     0.020350
      py      :     0.013470
 83 H s       :     0.806694  s :     0.806694
      pz      :     0.018783  p :     0.067748
      px      :     0.015675
      py      :     0.033290
 84 H s       :     0.798807  s :     0.798807
      pz      :     0.033736  p :     0.062314
      px      :     0.013289
      py      :     0.015289
 85 H s       :     0.804808  s :     0.804808
      pz      :     0.017064  p :     0.068888
      px      :     0.026723
      py      :     0.025101
 86 H s       :     0.802806  s :     0.802806
      pz      :     0.022017  p :     0.056983
      px      :     0.011642
      py      :     0.023324
 87 H s       :     0.800499  s :     0.800499
      pz      :     0.020153  p :     0.062432
      px      :     0.028977
      py      :     0.013302
 88 H s       :     0.800077  s :     0.800077
      pz      :     0.014054  p :     0.064822
      px      :     0.017455
      py      :     0.033313
 89 H s       :     0.800866  s :     0.800866
      pz      :     0.032193  p :     0.057420
      px      :     0.012532
      py      :     0.012695


                      *****************************
                      * 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      6.2176     6.0000    -0.2176     3.9809     3.6661     0.3147
  1 C      6.2253     6.0000    -0.2253     3.9750     3.6563     0.3187
  2 C      6.2234     6.0000    -0.2234     3.9625     3.6503     0.3121
  3 C      6.2117     6.0000    -0.2117     3.9717     3.6588     0.3129
  4 C      6.2211     6.0000    -0.2211     3.9792     3.6676     0.3116
  5 H      0.8837     1.0000     0.1163     0.9802     0.9299     0.0502
  6 H      0.8968     1.0000     0.1032     0.9860     0.9344     0.0516
  7 H      0.8950     1.0000     0.1050     0.9787     0.9277     0.0510
  8 H      0.8848     1.0000     0.1152     0.9777     0.9255     0.0522
  9 H      0.8935     1.0000     0.1065     0.9780     0.9273     0.0507
 10 H      0.8882     1.0000     0.1118     0.9775     0.9287     0.0488
 11 H      0.8826     1.0000     0.1174     0.9835     0.9341     0.0494
 12 H      0.8956     1.0000     0.1044     0.9773     0.9240     0.0533
 13 H      0.8906     1.0000     0.1094     0.9801     0.9310     0.0492
 14 H      0.8898     1.0000     0.1102     0.9763     0.9254     0.0509
 15 C      6.2628     6.0000    -0.2628     3.9907     3.6672     0.3234
 16 C      6.2234     6.0000    -0.2234     3.9811     3.6559     0.3252
 17 C      6.2046     6.0000    -0.2046     3.9453     3.6241     0.3212
 18 C      6.2147     6.0000    -0.2147     3.9891     3.6644     0.3247
 19 C      6.2217     6.0000    -0.2217     3.9689     3.6462     0.3227
 20 H      0.8781     1.0000     0.1219     0.9759     0.9232     0.0527
 21 H      0.8924     1.0000     0.1076     0.9733     0.9196     0.0537
 22 H      0.8851     1.0000     0.1149     0.9750     0.9235     0.0515
 23 H      0.8828     1.0000     0.1172     0.9766     0.9247     0.0519
 24 H      0.8915     1.0000     0.1085     0.9960     0.9479     0.0481
 25 H      0.8979     1.0000     0.1021     0.9934     0.9417     0.0517
 26 H      0.9059     1.0000     0.0941     0.9938     0.9431     0.0507
 27 H      0.8754     1.0000     0.1246     0.9765     0.9264     0.0501
 28 H      0.8793     1.0000     0.1207     0.9736     0.9220     0.0516
 29 H      0.8796     1.0000     0.1204     0.9738     0.9233     0.0505
 30 C      6.2068     6.0000    -0.2068     3.9983     3.6763     0.3220
 31 C      6.2152     6.0000    -0.2152     3.9996     3.6792     0.3204
 32 C      6.2330     6.0000    -0.2330     3.9881     3.6672     0.3209
 33 C      6.1944     6.0000    -0.1944     3.9874     3.6753     0.3121
 34 C      6.2386     6.0000    -0.2386     3.9978     3.6775     0.3204
 35 H      0.8833     1.0000     0.1167     0.9775     0.9282     0.0493
 36 H      0.8880     1.0000     0.1120     0.9772     0.9234     0.0537
 37 H      0.8865     1.0000     0.1135     0.9778     0.9282     0.0496
 38 H      0.8906     1.0000     0.1094     0.9804     0.9285     0.0519
 39 H      0.8871     1.0000     0.1129     0.9759     0.9226     0.0533
 40 H      0.8945     1.0000     0.1055     0.9763     0.9243     0.0520
 41 H      0.8954     1.0000     0.1046     0.9812     0.9313     0.0499
 42 H      0.8848     1.0000     0.1152     0.9777     0.9295     0.0482
 43 H      0.8909     1.0000     0.1091     0.9750     0.9225     0.0524
 44 H      0.9160     1.0000     0.0840     1.0002     0.9480     0.0522
 45 C      6.1793     6.0000    -0.1793     4.0061     3.6989     0.3072
 46 C      6.1990     6.0000    -0.1990     3.9738     3.6573     0.3165
 47 C      6.2368     6.0000    -0.2368     4.0179     3.7031     0.3148
 48 C      6.2280     6.0000    -0.2280     3.9794     3.6676     0.3118
 49 C      6.2138     6.0000    -0.2138     4.0209     3.7037     0.3172
 50 H      0.9116     1.0000     0.0884     0.9905     0.9386     0.0519
 51 H      0.8826     1.0000     0.1174     0.9841     0.9376     0.0465
 52 H      0.8950     1.0000     0.1050     0.9856     0.9370     0.0486
 53 H      0.8958     1.0000     0.1042     0.9805     0.9266     0.0538
 54 H      0.8927     1.0000     0.1073     0.9822     0.9330     0.0492
 55 H      0.8993     1.0000     0.1007     0.9833     0.9318     0.0515
 56 H      0.8947     1.0000     0.1053     0.9811     0.9314     0.0496
 57 H      0.8918     1.0000     0.1082     0.9774     0.9259     0.0515
 58 H      0.8799     1.0000     0.1201     0.9750     0.9242     0.0508
 59 H      0.8995     1.0000     0.1005     0.9836     0.9315     0.0521
 60 C      6.2451     6.0000    -0.2451     3.9702     3.6514     0.3188
 61 C      6.2124     6.0000    -0.2124     3.9879     3.6720     0.3158
 62 C      6.2033     6.0000    -0.2033     3.9922     3.6733     0.3188
 63 C      6.2416     6.0000    -0.2416     3.9907     3.6699     0.3208
 64 C      6.2037     6.0000    -0.2037     3.9628     3.6571     0.3057
 65 H      0.8938     1.0000     0.1062     0.9720     0.9197     0.0523
 66 H      0.8781     1.0000     0.1219     0.9794     0.9297     0.0498
 67 H      0.8868     1.0000     0.1132     0.9843     0.9348     0.0495
 68 H      0.8903     1.0000     0.1097     0.9757     0.9243     0.0513
 69 H      0.9056     1.0000     0.0944     0.9910     0.9377     0.0533
 70 H      0.8841     1.0000     0.1159     0.9797     0.9287     0.0510
 71 H      0.8954     1.0000     0.1046     0.9833     0.9324     0.0510
 72 H      0.8811     1.0000     0.1189     0.9738     0.9236     0.0502
 73 H      0.8864     1.0000     0.1136     0.9792     0.9315     0.0478
 74 H      0.8912     1.0000     0.1088     0.9780     0.9283     0.0497
 75 C      6.2016     6.0000    -0.2016     3.9731     3.6541     0.3190
 76 C      6.2578     6.0000    -0.2578     3.9723     3.6483     0.3239
 77 C      6.1656     6.0000    -0.1656     3.9572     3.6380     0.3192
 78 C      6.2460     6.0000    -0.2460     3.9901     3.6738     0.3163
 79 C      6.2050     6.0000    -0.2050     3.9868     3.6681     0.3188
 80 H      0.8857     1.0000     0.1143     0.9819     0.9307     0.0512
 81 H      0.8977     1.0000     0.1023     0.9804     0.9258     0.0547
 82 H      0.8934     1.0000     0.1066     0.9792     0.9271     0.0521
 83 H      0.8858     1.0000     0.1142     0.9789     0.9290     0.0500
 84 H      0.9172     1.0000     0.0828     1.0030     0.9471     0.0559
 85 H      0.8872     1.0000     0.1128     0.9850     0.9359     0.0491
 86 H      0.8920     1.0000     0.1080     0.9747     0.9207     0.0541
 87 H      0.8853     1.0000     0.1147     0.9804     0.9293     0.0511
 88 H      0.8943     1.0000     0.1057     0.9802     0.9285     0.0517
 89 H      0.8869     1.0000     0.1131     0.9786     0.9254     0.0531

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9132 B(  0-C ,  4-C ) :   0.9075 B(  0-C ,  5-H ) :   0.9313 
B(  0-C ,  6-H ) :   0.9492 B(  1-C ,  2-C ) :   0.9047 B(  1-C ,  7-H ) :   0.9455 
B(  1-C ,  8-H ) :   0.9283 B(  2-C ,  3-C ) :   0.9064 B(  2-C ,  9-H ) :   0.9439 
B(  2-C , 10-H ) :   0.9452 B(  3-C ,  4-C ) :   0.9172 B(  3-C , 11-H ) :   0.9402 
B(  3-C , 12-H ) :   0.9312 B(  4-C , 13-H ) :   0.9479 B(  4-C , 14-H ) :   0.9364 
B( 15-C , 16-C ) :   0.9223 B( 15-C , 19-C ) :   0.9108 B( 15-C , 20-H ) :   0.9290 
B( 15-C , 21-H ) :   0.9383 B( 16-C , 17-C ) :   0.8913 B( 16-C , 22-H ) :   0.9382 
B( 16-C , 23-H ) :   0.9348 B( 17-C , 18-C ) :   0.8956 B( 17-C , 24-H ) :   0.9485 
B( 17-C , 25-H ) :   0.9388 B( 18-C , 19-C ) :   0.9153 B( 18-C , 26-H ) :   0.9471 
B( 18-C , 27-H ) :   0.9325 B( 19-C , 28-H ) :   0.9301 B( 19-C , 29-H ) :   0.9337 
B( 30-C , 31-C ) :   0.9253 B( 30-C , 34-C ) :   0.9133 B( 30-C , 35-H ) :   0.9429 
B( 30-C , 36-H ) :   0.9288 B( 31-C , 32-C ) :   0.9204 B( 31-C , 37-H ) :   0.9315 
B( 31-C , 38-H ) :   0.9358 B( 32-C , 33-C ) :   0.9224 B( 32-C , 39-H ) :   0.9277 
B( 32-C , 40-H ) :   0.9392 B( 33-C , 34-C ) :   0.9196 B( 33-C , 41-H ) :   0.9379 
B( 33-C , 42-H ) :   0.9370 B( 34-C , 43-H ) :   0.9346 B( 34-C , 44-H ) :   0.9371 
B( 45-C , 46-C ) :   0.9117 B( 45-C , 49-C ) :   0.9402 B( 45-C , 50-H ) :   0.9380 
B( 45-C , 51-H ) :   0.9366 B( 46-C , 47-C ) :   0.9274 B( 46-C , 52-H ) :   0.9365 
B( 46-C , 53-H ) :   0.9287 B( 47-C , 48-C ) :   0.9118 B( 47-C , 54-H ) :   0.9390 
B( 47-C , 55-H ) :   0.9398 B( 48-C , 49-C ) :   0.9235 B( 48-C , 56-H ) :   0.9397 
B( 48-C , 57-H ) :   0.9349 B( 49-C , 58-H ) :   0.9254 B( 49-C , 59-H ) :   0.9391 
B( 60-C , 61-C ) :   0.9107 B( 60-C , 64-C ) :   0.9073 B( 60-C , 65-H ) :   0.9421 
B( 60-C , 66-H ) :   0.9377 B( 61-C , 62-C ) :   0.9208 B( 61-C , 67-H ) :   0.9363 
B( 61-C , 68-H ) :   0.9338 B( 62-C , 63-C ) :   0.9186 B( 62-C , 69-H ) :   0.9393 
B( 62-C , 70-H ) :   0.9296 B( 63-C , 64-C ) :   0.9068 B( 63-C , 71-H ) :   0.9493 
B( 63-C , 72-H ) :   0.9306 B( 64-C , 73-H ) :   0.9451 B( 64-C , 74-H ) :   0.9391 
B( 75-C , 76-C ) :   0.8986 B( 75-C , 79-C ) :   0.9317 B( 75-C , 80-H ) :   0.9295 
B( 75-C , 81-H ) :   0.9342 B( 76-C , 77-C ) :   0.9024 B( 76-C , 82-H ) :   0.9438 
B( 76-C , 83-H ) :   0.9338 B( 77-C , 78-C ) :   0.9114 B( 77-C , 84-H ) :   0.9446 
B( 77-C , 85-H ) :   0.9356 B( 78-C , 79-C ) :   0.9209 B( 78-C , 86-H ) :   0.9374 
B( 78-C , 87-H ) :   0.9327 B( 79-C , 88-H ) :   0.9356 B( 79-C , 89-H ) :   0.9224 



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

Total time                : 1763.622 sec
Integral trafo            :   17.295 sec (  1.0%)
FC preparation            :   39.370 sec (  2.2%)
I/O of integrals          :    0.546 sec (  0.0%)
K(i,j) Operators          :  100.764 sec (  5.7%)
T(i,j) pair energies      :    8.734 sec (  0.5%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    0.813 sec (  0.0%)
Gamma(ia|P)               :   92.571 sec (  5.2%)
Gamma-Trafo               :    6.773 sec (  0.4%)
D(virtual)                :    2.799 sec (  0.2%)
D(internal)               :  231.058 sec ( 13.1%)
W(virtual)                :    5.581 sec (  0.3%)
W(internal)               :  551.398 sec ( 31.3%)
L(virtual)                :   89.821 sec (  5.1%)
L(internal)               :    3.387 sec (  0.2%)
G(D)                      :   21.274 sec (  1.2%)
G(Z)                      :   22.150 sec (  1.3%)
Z-Vector Solution         :   54.930 sec (  3.1%)
3-Index Derivative        :  114.444 sec (  6.5%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   22.662 sec (  1.3%)
Separable Gradient (COSX) :  168.888 sec (  9.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.293053030 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01668640  -0.00491404  -0.00469646
  1:  -0.00064531   0.01010747   0.00742680
  2:  -0.01319124  -0.02685539   0.02999612
  3:  -0.03539889   0.02919613   0.00088196
  4:  -0.00839468   0.01914531  -0.01261093
  5:  -0.00779839  -0.00140726  -0.00406015
  6:   0.00038075   0.00079699   0.00110161
  7:  -0.00909295  -0.00324553   0.00543622
  8:   0.01446339  -0.01087667  -0.01513890
  9:  -0.00247326  -0.00889891  -0.00467342
 10:  -0.01797518   0.01068594  -0.01472170
 11:   0.00485675   0.00273067  -0.00422831
 12:   0.02763141  -0.01012357   0.00146952
 13:   0.03586654  -0.00886434   0.01119365
 14:  -0.00401844   0.00149726   0.00260396
 15:  -0.01919788   0.00622000   0.01074151
 16:   0.01577805  -0.01509472  -0.00171043
 17:  -0.00893621   0.06212917  -0.02764896
 18:  -0.02937800  -0.01364365  -0.00119337
 19:  -0.00417780   0.00442005  -0.00008727
 20:   0.01880831  -0.00906360   0.00872704
 21:   0.00626909  -0.00769495  -0.00811962
 22:  -0.00946726   0.01228408  -0.00200250
 23:   0.00968184   0.00110940   0.01005017
 24:   0.00620400  -0.01604337   0.02055838
 25:   0.00449240  -0.01962025  -0.02026731
 26:   0.01513145   0.00829385   0.01354449
 27:  -0.00682720  -0.00726964   0.00809211
 28:   0.00444710  -0.00757630  -0.01397601
 29:  -0.00274635   0.00153417   0.00360454
 30:  -0.02641699  -0.00693021  -0.03180692
 31:   0.01082011   0.00801003   0.03131266
 32:   0.01337861  -0.00939058  -0.02457914
 33:  -0.00230385   0.02057216  -0.02259353
 34:  -0.01219410  -0.02053754  -0.01649644
 35:   0.00520962   0.01244151   0.00140614
 36:   0.02545904  -0.00597467   0.01651027
 37:  -0.00477892   0.00481512  -0.00201847
 38:  -0.01514053  -0.00729486  -0.00403308
 39:  -0.00701691   0.01943452   0.00992776
 40:  -0.00798419   0.00016586   0.00776849
 41:  -0.00276655  -0.01499392   0.00253518
 42:  -0.00007077  -0.01506725   0.02749553
 43:   0.01550530   0.00258402  -0.00232003
 44:   0.00802871   0.01173088   0.00764407
 45:   0.03516480   0.03669754   0.02696976
 46:   0.05425298  -0.00659664  -0.00302123
 47:   0.00874547  -0.00985518   0.00072909
 48:  -0.00173635  -0.00167374  -0.00936932
 49:  -0.02247171  -0.01890909  -0.02694547
 50:  -0.00275465  -0.01068422  -0.00954731
 51:  -0.02545042  -0.03010378   0.00029982
 52:  -0.01527695   0.00132957   0.01880896
 53:  -0.03108361   0.00547503   0.00134947
 54:   0.00678322   0.01097730   0.01802254
 55:  -0.00251742   0.00103528   0.00177904
 56:  -0.01058856   0.00723484  -0.00431126
 57:  -0.00133878   0.00286423  -0.00682239
 58:   0.01576672   0.00499631   0.00262403
 59:  -0.00677985   0.00775965  -0.01140455
 60:   0.00887715  -0.04918982  -0.01152215
 61:   0.00432134   0.00704559  -0.02274336
 62:  -0.00234317   0.01879800  -0.01568340
 63:   0.00856361   0.00793579   0.01234882
 64:   0.03431171  -0.00726921   0.00046430
 65:  -0.00461947  -0.00523381   0.00336662
 66:  -0.00604636   0.00168725   0.01118236
 67:   0.00091633  -0.00332383   0.01070586
 68:  -0.00952005   0.00128957   0.00631999
 69:  -0.00026068   0.00080209  -0.00560249
 70:  -0.01094396  -0.00836492   0.00133271
 71:   0.00622929   0.02525288   0.00836678
 72:   0.00268385  -0.00569349   0.00464887
 73:  -0.02729784   0.01321304   0.00324893
 74:  -0.00554890   0.00395562  -0.00580696
 75:   0.00063199  -0.00499732  -0.00805791
 76:   0.03081851  -0.01417397  -0.00828216
 77:  -0.02710723   0.00170007  -0.03862993
 78:   0.00873541  -0.01638972  -0.01118333
 79:  -0.01842194  -0.00549353   0.02180113
 80:  -0.00558901  -0.01129820  -0.01272448
 81:   0.00582890  -0.00148356   0.03757166
 82:   0.01435017   0.01107871   0.00294502
 83:  -0.00740838   0.00632761   0.00295414
 84:   0.00796677   0.02076109   0.01229204
 85:   0.00906979   0.00854716  -0.00489480
 86:  -0.00124610   0.01580231   0.02395220
 87:  -0.00880864  -0.00259514  -0.00611358
 88:   0.00076844   0.00007875   0.01436486
 89:  -0.01010326  -0.00762053  -0.02668586

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.243563
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.293053029941
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.928150, 44.917316 32.170136)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.29874      -0.23718      -0.69135
Nuclear contribution   :     -0.39364       0.29724       0.68284
                        -----------------------------------------
Total Dipole Moment    :     -0.09489       0.06005      -0.00851
                        -----------------------------------------
Magnitude (a.u.)       :      0.11262
Magnitude (Debye)      :      0.28626



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003230     0.002152     0.001481 
Rotational constants in MHz :    96.818122    64.514183    44.386432 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.085671    -0.012425    -0.072039 
x,y,z [Debye]:     0.217759    -0.031582    -0.183108 

 

                         *** 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  = (32.928150, 44.917316 32.170136)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.29825      -0.23662      -0.68904
Nuclear contribution   :     -0.39364       0.29724       0.68284
                        -----------------------------------------
Total Dipole Moment    :     -0.09538       0.06061      -0.00620
                        -----------------------------------------
Magnitude (a.u.)       :      0.11318
Magnitude (Debye)      :      0.28768



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003230     0.002152     0.001481 
Rotational constants in MHz :    96.818122    64.514183    44.386432 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.086984    -0.010416    -0.071661 
x,y,z [Debye]:     0.221096    -0.026476    -0.182147 

 

                           *** 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  = (32.928150, 44.917316 32.170136)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.29387      -0.23201      -0.65461
Nuclear contribution   :     -0.39364       0.29724       0.68284
                        -----------------------------------------
Total Dipole Moment    :     -0.09977       0.06522       0.02823
                        -----------------------------------------
Magnitude (a.u.)       :      0.12249
Magnitude (Debye)      :      0.31135



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003230     0.002152     0.001481 
Rotational constants in MHz :    96.818122    64.514183    44.386432 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.102172     0.020293    -0.064446 
x,y,z [Debye]:     0.259700     0.051580    -0.163808 

 

Timings for individual modules:

Sum of individual times         ...     2003.015 sec (=  33.384 min)
GTO integral calculation        ...        5.663 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      230.138 sec (=   3.836 min)  11.5 %
MP2 module                      ...     1767.214 sec (=  29.454 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 29 seconds 420 msec
