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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  16.55  17.15  21.57  #1
| 14>   C  17.76  17.39  20.71  #2
| 15>   C  18.97  16.54  21.24  #3
| 16>   C  18.44  15.7  22.36  #4
| 17>   C  16.88  15.97  22.36  #5
| 18>   H  15.61  17.14  21.1  #6
| 19>   H  16.5  17.95  22.33  #7
| 20>   H  17.91  18.49  20.63  #8
| 21>   H  17.54  17.04  19.73  #9
| 22>   H  19.64  17.3  21.67  #10
| 23>   H  19.47  15.96  20.4  #11
| 24>   H  18.77  15.97  23.35  #12
| 25>   H  18.62  14.66  22.34  #13
| 26>   H  16.63  16.11  23.45  #14
| 27>   H  16.27  15.1  22.2  #15
| 28>   C  16.99  14.24  18.93  #16
| 29>   C  17.78  13.49  17.86  #17
| 30>   C  16.88  12.55  17.07  #18
| 31>   C  15.45  12.58  17.8  #19
| 32>   C  15.56  13.54  19.04  #20
| 33>   H  16.88  15.26  18.62  #21
| 34>   H  17.6  14.29  19.89  #22
| 35>   H  18.61  12.97  18.36  #23
| 36>   H  18.31  14.19  17.23  #24
| 37>   H  17.24  11.54  17.13  #25
| 38>   H  16.69  12.74  16.07  #26
| 39>   H  15.18  11.55  18  #27
| 40>   H  14.78  12.96  17.07  #28
| 41>   H  15.42  13.12  20  #29
| 42>   H  14.77  14.23  18.91  #30
| 43>   C  18.5  19.31  17.47  #31
| 44>   C  19.02  20.13  16.29  #32
| 45>   C  19.43  19.18  15.21  #33
| 46>   C  19.63  17.81  15.93  #34
| 47>   C  18.92  17.84  17.32  #35
| 48>   H  17.42  19.51  17.54  #36
| 49>   H  18.91  19.83  18.39  #37
| 50>   H  19.85  20.8  16.6  #38
| 51>   H  18.2  20.76  15.92  #39
| 52>   H  20.27  19.58  14.7  #40
| 53>   H  18.68  19.16  14.39  #41
| 54>   H  20.67  17.58  16.13  #42
| 55>   H  19.25  16.99  15.25  #43
| 56>   H  19.59  17.64  18.15  #44
| 57>   H  18.09  17.15  17.32  #45
| 58>   C  16.04  17.75  13.74  #46
| 59>   C  16.67  16.36  13.86  #47
| 60>   C  16.34  15.7  15.23  #48
| 61>   C  15.13  16.53  15.7  #49
| 62>   C  14.87  17.65  14.68  #50
| 63>   H  15.69  17.87  12.74  #51
| 64>   H  16.76  18.52  14.03  #52
| 65>   H  17.74  16.51  13.73  #53
| 66>   H  16.43  15.62  13.13  #54
| 67>   H  17.13  15.65  15.96  #55
| 68>   H  15.98  14.71  15.06  #56
| 69>   H  15.38  17.01  16.66  #57
| 70>   H  14.2  15.94  15.84  #58
| 71>   H  14.7  18.53  15.27  #59
| 72>   H  14.02  17.38  14.06  #60
| 73>   C  10.75  11.28  17.43  #61
| 74>   C  10.54  9.87  18.03  #62
| 75>   C  11.34  9.86  19.34  #63
| 76>   C  12.29  11.06  19.27  #64
| 77>   C  12.02  11.84  17.96  #65
| 78>   H  9.9  11.94  17.55  #66
| 79>   H  10.89  11.17  16.38  #67
| 80>   H  10.99  9.16  17.31  #68
| 81>   H  9.44  9.67  18.19  #69
| 82>   H  11.96  8.92  19.34  #70
| 83>   H  10.69  9.82  20.21  #71
| 84>   H  13.32  10.74  19.17  #72
| 85>   H  12.21  11.65  20.17  #73
| 86>   H  12.84  11.67  17.28  #74
| 87>   H  11.89  12.91  18.05  #75
| 88>   C  17.63  10.59  20.31  #76
| 89>   C  18.18  9.17  20.1  #77
| 90>   C  17.15  8.15  20.38  #78
| 91>   C  16  8.88  21.11  #79
| 92>   C  16.34  10.38  21.1  #80
| 93>   H  17.39  11.18  19.38  #81
| 94>   H  18.33  11.16  20.99  #82
| 95>   H  19.08  9  20.8  #83
| 96>   H  18.51  9.06  19.12  #84
| 97>   H  17.51  7.4  21.08  #85
| 98>   H  16.8  7.53  19.56  #86
| 99>   H  16.03  8.53  22.18  #87
|100>   H  15.04  8.75  20.69  #88
|101>   H  16.51  10.64  22.15  #89
|102>   H  15.45  10.83  20.73  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.550000   17.150000   21.570000
  C     17.760000   17.390000   20.710000
  C     18.970000   16.540000   21.240000
  C     18.440000   15.700000   22.360000
  C     16.880000   15.970000   22.360000
  H     15.610000   17.140000   21.100000
  H     16.500000   17.950000   22.330000
  H     17.910000   18.490000   20.630000
  H     17.540000   17.040000   19.730000
  H     19.640000   17.300000   21.670000
  H     19.470000   15.960000   20.400000
  H     18.770000   15.970000   23.350000
  H     18.620000   14.660000   22.340000
  H     16.630000   16.110000   23.450000
  H     16.270000   15.100000   22.200000
  C     16.990000   14.240000   18.930000
  C     17.780000   13.490000   17.860000
  C     16.880000   12.550000   17.070000
  C     15.450000   12.580000   17.800000
  C     15.560000   13.540000   19.040000
  H     16.880000   15.260000   18.620000
  H     17.600000   14.290000   19.890000
  H     18.610000   12.970000   18.360000
  H     18.310000   14.190000   17.230000
  H     17.240000   11.540000   17.130000
  H     16.690000   12.740000   16.070000
  H     15.180000   11.550000   18.000000
  H     14.780000   12.960000   17.070000
  H     15.420000   13.120000   20.000000
  H     14.770000   14.230000   18.910000
  C     18.500000   19.310000   17.470000
  C     19.020000   20.130000   16.290000
  C     19.430000   19.180000   15.210000
  C     19.630000   17.810000   15.930000
  C     18.920000   17.840000   17.320000
  H     17.420000   19.510000   17.540000
  H     18.910000   19.830000   18.390000
  H     19.850000   20.800000   16.600000
  H     18.200000   20.760000   15.920000
  H     20.270000   19.580000   14.700000
  H     18.680000   19.160000   14.390000
  H     20.670000   17.580000   16.130000
  H     19.250000   16.990000   15.250000
  H     19.590000   17.640000   18.150000
  H     18.090000   17.150000   17.320000
  C     16.040000   17.750000   13.740000
  C     16.670000   16.360000   13.860000
  C     16.340000   15.700000   15.230000
  C     15.130000   16.530000   15.700000
  C     14.870000   17.650000   14.680000
  H     15.690000   17.870000   12.740000
  H     16.760000   18.520000   14.030000
  H     17.740000   16.510000   13.730000
  H     16.430000   15.620000   13.130000
  H     17.130000   15.650000   15.960000
  H     15.980000   14.710000   15.060000
  H     15.380000   17.010000   16.660000
  H     14.200000   15.940000   15.840000
  H     14.700000   18.530000   15.270000
  H     14.020000   17.380000   14.060000
  C     10.750000   11.280000   17.430000
  C     10.540000    9.870000   18.030000
  C     11.340000    9.860000   19.340000
  C     12.290000   11.060000   19.270000
  C     12.020000   11.840000   17.960000
  H      9.900000   11.940000   17.550000
  H     10.890000   11.170000   16.380000
  H     10.990000    9.160000   17.310000
  H      9.440000    9.670000   18.190000
  H     11.960000    8.920000   19.340000
  H     10.690000    9.820000   20.210000
  H     13.320000   10.740000   19.170000
  H     12.210000   11.650000   20.170000
  H     12.840000   11.670000   17.280000
  H     11.890000   12.910000   18.050000
  C     17.630000   10.590000   20.310000
  C     18.180000    9.170000   20.100000
  C     17.150000    8.150000   20.380000
  C     16.000000    8.880000   21.110000
  C     16.340000   10.380000   21.100000
  H     17.390000   11.180000   19.380000
  H     18.330000   11.160000   20.990000
  H     19.080000    9.000000   20.800000
  H     18.510000    9.060000   19.120000
  H     17.510000    7.400000   21.080000
  H     16.800000    7.530000   19.560000
  H     16.030000    8.530000   22.180000
  H     15.040000    8.750000   20.690000
  H     16.510000   10.640000   22.150000
  H     15.450000   10.830000   20.730000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.274968   32.408803   40.761393
   1 C     6.0000    0    12.011   33.561536   32.862337   39.136228
   2 C     6.0000    0    12.011   35.848105   31.256070   40.137783
   3 C     6.0000    0    12.011   34.846550   29.668700   42.254276
   4 C     6.0000    0    12.011   31.898577   30.178926   42.254276
   5 H     1.0000    0     1.008   29.498625   32.389906   39.873221
   6 H     1.0000    0     1.008   31.180481   33.920584   42.197585
   7 H     1.0000    0     1.008   33.844995   34.941036   38.985050
   8 H     1.0000    0     1.008   33.145796   32.200933   37.284297
   9 H     1.0000    0     1.008   37.114221   32.692262   40.950365
  10 H     1.0000    0     1.008   36.792968   30.160029   38.550413
  11 H     1.0000    0     1.008   35.470160   30.178926   44.125105
  12 H     1.0000    0     1.008   35.186701   27.703385   42.216482
  13 H     1.0000    0     1.008   31.426146   30.443488   44.314078
  14 H     1.0000    0     1.008   30.745844   28.534865   41.951920
  15 C     6.0000    0    12.011   32.106447   26.909700   35.772516
  16 C     6.0000    0    12.011   33.599331   25.492406   33.750509
  17 C     6.0000    0    12.011   31.898577   23.716063   32.257625
  18 C     6.0000    0    12.011   29.196269   23.772755   33.637125
  19 C     6.0000    0    12.011   29.404139   25.586892   35.980386
  20 H     1.0000    0     1.008   31.898577   28.837221   35.186701
  21 H     1.0000    0     1.008   33.259180   27.004186   37.586653
  22 H     1.0000    0     1.008   35.167803   24.509748   34.695372
  23 H     1.0000    0     1.008   34.600886   26.815214   32.559981
  24 H     1.0000    0     1.008   32.578879   21.807440   32.371009
  25 H     1.0000    0     1.008   31.539529   24.075111   30.367899
  26 H     1.0000    0     1.008   28.686043   21.826337   34.015070
  27 H     1.0000    0     1.008   27.930152   24.490851   32.257625
  28 H     1.0000    0     1.008   29.139577   24.793207   37.794523
  29 H     1.0000    0     1.008   27.911255   26.890803   35.734721
  30 C     6.0000    0    12.011   34.959933   36.490612   33.013516
  31 C     6.0000    0    12.011   35.942591   38.040187   30.783639
  32 C     6.0000    0    12.011   36.717379   36.244947   28.742734
  33 C     6.0000    0    12.011   37.095324   33.656022   30.103337
  34 C     6.0000    0    12.011   35.753618   33.712714   32.730057
  35 H     1.0000    0     1.008   32.919029   36.868557   33.145796
  36 H     1.0000    0     1.008   35.734721   37.473269   34.752064
  37 H     1.0000    0     1.008   37.511064   39.306304   31.369454
  38 H     1.0000    0     1.008   34.393016   39.230715   30.084440
  39 H     1.0000    0     1.008   38.304749   37.000838   27.778974
  40 H     1.0000    0     1.008   35.300084   36.207153   27.193159
  41 H     1.0000    0     1.008   39.060639   33.221385   30.481283
  42 H     1.0000    0     1.008   36.377228   32.106447   28.818324
  43 H     1.0000    0     1.008   37.019735   33.334769   34.298529
  44 H     1.0000    0     1.008   34.185146   32.408803   32.730057
  45 C     6.0000    0    12.011   30.311207   33.542639   25.964837
  46 C     6.0000    0    12.011   31.501735   30.915920   26.191604
  47 C     6.0000    0    12.011   30.878125   29.668700   28.780529
  48 C     6.0000    0    12.011   28.591556   31.237173   29.668700
  49 C     6.0000    0    12.011   28.100228   33.353666   27.741180
  50 H     1.0000    0     1.008   29.649803   33.769406   24.075111
  51 H     1.0000    0     1.008   31.671810   34.997728   26.512858
  52 H     1.0000    0     1.008   33.523742   31.199378   25.945940
  53 H     1.0000    0     1.008   31.048200   29.517522   24.812104
  54 H     1.0000    0     1.008   32.371009   29.574214   30.160029
  55 H     1.0000    0     1.008   30.197824   27.797871   28.459276
  56 H     1.0000    0     1.008   29.063988   32.144242   31.482837
  57 H     1.0000    0     1.008   26.834111   30.122235   29.933262
  58 H     1.0000    0     1.008   27.778974   35.016625   28.856118
  59 H     1.0000    0     1.008   26.493960   32.843440   26.569549
  60 C     6.0000    0    12.011   20.314556   21.316111   32.937927
  61 C     6.0000    0    12.011   19.917713   18.651597   34.071762
  62 C     6.0000    0    12.011   21.429494   18.632700   36.547303
  63 C     6.0000    0    12.011   23.224734   20.900371   36.415023
  64 C     6.0000    0    12.011   22.714508   22.374357   33.939481
  65 H     1.0000    0     1.008   18.708289   22.563330   33.164694
  66 H     1.0000    0     1.008   20.579118   21.108241   30.953714
  67 H     1.0000    0     1.008   20.768090   17.309891   32.711159
  68 H     1.0000    0     1.008   17.839015   18.273652   34.374118
  69 H     1.0000    0     1.008   22.601125   16.856357   36.547303
  70 H     1.0000    0     1.008   20.201172   18.557111   38.191365
  71 H     1.0000    0     1.008   25.171152   20.295659   36.226050
  72 H     1.0000    0     1.008   23.073556   22.015309   38.115776
  73 H     1.0000    0     1.008   24.264084   22.053104   32.654468
  74 H     1.0000    0     1.008   22.468844   24.396364   34.109557
  75 C     6.0000    0    12.011   33.315872   20.012200   38.380338
  76 C     6.0000    0    12.011   34.355221   17.328789   37.983495
  77 C     6.0000    0    12.011   32.408803   15.401268   38.512619
  78 C     6.0000    0    12.011   30.235618   16.780768   39.892119
  79 C     6.0000    0    12.011   30.878125   19.615357   39.873221
  80 H     1.0000    0     1.008   32.862337   21.127138   36.622892
  81 H     1.0000    0     1.008   34.638680   21.089344   39.665352
  82 H     1.0000    0     1.008   36.055975   17.007535   39.306304
  83 H     1.0000    0     1.008   34.978831   17.120919   36.131564
  84 H     1.0000    0     1.008   33.089105   13.983973   39.835427
  85 H     1.0000    0     1.008   31.747399   14.229638   36.963043
  86 H     1.0000    0     1.008   30.292310   16.119364   41.914126
  87 H     1.0000    0     1.008   28.421481   16.535104   39.098434
  88 H     1.0000    0     1.008   31.199378   20.106686   41.857434
  89 H     1.0000    0     1.008   29.196269   20.465734   39.174023

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.503761949246     0.00000000     0.00000000
 C      2   1   0     1.570827807240   109.90701866     0.00000000
 C      3   2   1     1.496963593412   106.46050954     4.59870035
 C      1   2   3     1.457875166124   104.88887145   346.25599863
 H      1   2   3     1.050999524263   117.73845246   215.65440642
 H      1   2   3     1.104581368664   108.31998054    95.63229121
 H      2   1   3     1.113058848399   107.89474842   231.26785597
 H      2   1   3     1.063625874074   107.93770490   116.34720301
 H      3   2   1     1.100636179671   103.12519046   250.92335362
 H      3   2   1     1.136661779071   111.44524417   130.69808031
 H      4   3   2     1.077914653393   115.98991679   250.62375812
 H      4   3   2     1.055651457632   118.57261446   128.34635814
 H      5   1   2     1.127031499116   111.92084161   133.38555423
 H      5   1   2     1.074523150053   116.49680927   243.47773516
 C      9   2   1     2.963528302547   126.72799277   295.63723126
 C     16   9   2     1.526925014531   123.86424522   236.52906325
 C     17  16   9     1.522399421965   111.16487563   215.29890401
 C     18  17  16     1.605833117108   106.20109894   353.19295768
 C     19  18  17     1.572036895241   107.91908352   359.05473230
 H     16   9   2     1.071727577326    36.67027556   161.61425501
 H     16   9   2     1.138507795318    68.37355602   336.21560889
 H     17  16   9     1.099681772150   107.70675101    91.04871104
 H     17  16   9     1.080647953776   110.12729014   341.05286834
 H     18  17  16     1.073918060189   110.70346853   237.50847992
 H     18  17  16     1.035470907365   119.75687212   112.70519204
 H     19  18  17     1.083420509313   106.74306278   232.62909020
 H     19  18  17     1.061225706436   104.84457774   118.12820310
 H     20  19  18     1.057166022912   117.67185680   243.16236766
 H     20  19  18     1.056929515152   104.43894319   126.27424637
 C      8   2   1     3.317544272500   109.67585120   225.87746644
 C     31   8   2     1.528136119591   158.22720030   204.03589060
 C     32  31   8     1.495660389260   108.06114146   145.79111790
 C     33  32  31     1.560544776673   105.04586921   340.26748019
 C     31   8   2     1.536164053739    84.55486645   338.12758301
 H     31   8   2     1.100590750461    79.03665267    96.63477582
 H     31   8   2     1.133534295908    53.46134306   211.62028729
 H     32  31   8     1.110810514894   111.24900127    22.05059824
 H     32  31   8     1.098271369016   108.29366809   263.74008689
 H     33  32  31     1.060990103630   108.94510178   214.37000543
 H     33  32  31     1.111440506730   111.05064336   104.29362653
 H     34  33  32     1.083743512091   113.23146319   259.46782652
 H     34  33  32     1.131017241248   108.42321341   141.84908319
 H     35  31   8     1.085264944610   105.69178287   311.78145102
 H     35  31   8     1.079351657246   113.67154739    73.64918188
 C     41  33  32     3.062711217206   138.29058133   275.43117814
 C     46  41  33     1.530816775450    92.67362058   302.18610168
 C     47  46  41     1.556084830592   111.52234991   100.79847981
 C     48  47  46     1.540746572282   101.92488274    18.28542773
 C     46  41  33     1.504160895649   124.64309601    48.96781064
 H     46  41  33     1.066255128944   115.47880168   190.66089327
 H     46  41  33     1.093343495888    18.52975488   105.10151831
 H     47  46  41     1.088255484709   105.67147042   339.05461366
 H     47  46  41     1.066817697641   118.92205814   223.33684725
 H     48  47  46     1.076800817236   117.44978316   253.95855039
 H     48  47  46     1.067052013728   108.95325647   130.54655732
 H     49  48  47     1.102043556308   108.79652716   239.68558830
 H     49  48  47     1.110225202380   114.20718415   118.75814667
 H     50  46  41     1.073033084299   114.35103044    37.81946693
 H     50  46  41     1.086185987757   105.57594160   162.90633091
 C     28  19  18     4.380970212179   112.76341878   147.31870870
 C     61  28  19     1.546673850558   120.42205668   332.21746649
 C     62  61  28     1.534991856656   105.44092620    49.33703030
 C     63  62  61     1.532122710490   106.20430951   344.10628677
 C     61  28  19     1.485732142750    25.63829892    40.96875005
 H     61  28  19     1.082820391385   119.83275562   123.81269347
 H     61  28  19     1.064988262846    80.65758907   226.95705855
 H     62  61  28     1.106797181059   106.09574061   292.85924623
 H     62  61  28     1.129424632280   110.40337280   171.30844282
 H     63  62  61     1.126055060821   107.00137930   228.69797350
 H     63  62  61     1.086738238952   111.82251399   111.38971688
 H     64  63  62     1.083189734072   111.25019368   249.21630836
 H     64  63  62     1.079120011862   110.12997508   129.50259308
 H     65  61  28     1.078749275782   111.43840600   333.71089165
 H     65  61  28     1.081619156635   107.44643177    91.15729745
 C     23  17  16     3.229133010577   113.20535263    67.29111500
 C     76  23  17     1.537205256301   119.32493546   124.31724196
 C     77  76  23     1.476380709709   111.26481244   215.93853467
 C     78  77  76     1.545412566275   106.40274460   346.57114275
 C     76  23  17     1.527186956466   132.07335388   331.81656941
 H     76  23  17     1.127208942477    34.97632996    29.07407211
 H     76  23  17     1.130176977292    78.67604551   229.94634007
 H     77  76  23     1.152779250334   109.42712058    95.27173582
 H     77  76  23     1.039903841708   109.87666363   336.86002058
 H     78  77  76     1.087244222794   111.57280227   231.93014807
 H     78  77  76     1.085955800206   118.43003585   114.70893389
 H     79  78  77     1.126188261349   106.38990191   251.19666559
 H     79  78  77     1.055888251663   115.49997365   127.10494698
 H     80  76  23     1.094988584415   109.40518689   258.93988260
 H     80  76  23     1.063719887940   117.94584150    27.44091559

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.841698254686     0.00000000     0.00000000
 C      2   1   0     2.968434359233   109.90701866     0.00000000
 C      3   2   1     2.828851223999   106.46050954     4.59870035
 C      1   2   3     2.754984801419   104.88887145   346.25599863
 H      1   2   3     1.986101267738   117.73845246   215.65440642
 H      1   2   3     2.087356279407   108.31998054    95.63229121
 H      2   1   3     2.103376394412   107.89474842   231.26785597
 H      2   1   3     2.009961610953   107.93770490   116.34720301
 H      3   2   1     2.079900952663   103.12519046   250.92335362
 H      3   2   1     2.147979469339   111.44524417   130.69808031
 H      4   3   2     2.036963490654   115.98991679   250.62375812
 H      4   3   2     1.994892147799   118.57261446   128.34635814
 H      5   1   2     2.129780877632   111.92084161   133.38555423
 H      5   1   2     2.030554478159   116.49680927   243.47773516
 C      9   2   1     5.600256881939   126.72799277   295.63723126
 C     16   9   2     2.885470104497   123.86424522   236.52906325
 C     17  16   9     2.876917973954   111.16487563   215.29890401
 C     18  17  16     3.034584808115   106.20109894   353.19295768
 C     19  18  17     2.970719204426   107.91908352   359.05473230
 H     16   9   2     2.025271611316    36.67027556   161.61425501
 H     16   9   2     2.151467934486    68.37355602   336.21560889
 H     17  16   9     2.078097383830   107.70675101    91.04871104
 H     17  16   9     2.042128679819   110.12729014   341.05286834
 H     18  17  16     2.029411024029   110.70346853   237.50847992
 H     18  17  16     1.956756434563   119.75687212   112.70519204
 H     19  18  17     2.047368050475   106.74306278   232.62909020
 H     19  18  17     2.005425951441   104.84457774   118.12820310
 H     20  19  18     1.997754261391   117.67185680   243.16236766
 H     20  19  18     1.997307326496   104.43894319   126.27424637
 C      8   2   1     6.269250112185   109.67585120   225.87746644
 C     31   8   2     2.887758761381   158.22720030   204.03589060
 C     32  31   8     2.826388525055   108.06114146   145.79111790
 C     33  32  31     2.949002247632   105.04586921   340.26748019
 C     31   8   2     2.902929358341    84.55486645   338.12758301
 H     31   8   2     2.079815103898    79.03665267    96.63477582
 H     31   8   2     2.142069382674    53.46134306   211.62028729
 H     32  31   8     2.099127659831   111.24900127    22.05059824
 H     32  31   8     2.075432108167   108.29366809   263.74008689
 H     33  32  31     2.004980726661   108.94510178   214.37000543
 H     33  32  31     2.100318171866   111.05064336   104.29362653
 H     34  33  32     2.047978437267   113.23146319   259.46782652
 H     34  33  32     2.137312838702   108.42321341   141.84908319
 H     35  31   8     2.050853528059   105.69178287   311.78145102
 H     35  31   8     2.039679034389   113.67154739    73.64918188
 C     41  33  32     5.787685427808   138.29058133   275.43117814
 C     46  41  33     2.892824466813    92.67362058   302.18610168
 C     47  46  41     2.940574170969   111.52234991   100.79847981
 C     48  47  46     2.911589063392   101.92488274    18.28542773
 C     46  41  33     2.842452154131   124.64309601    48.96781064
 H     46  41  33     2.014930182594   115.47880168   190.66089327
 H     46  41  33     2.066119777532    18.52975488   105.10151831
 H     47  46  41     2.056504829838   105.67147042   339.05461366
 H     47  46  41     2.015993283362   118.92205814   223.33684725
 H     48  47  46     2.034858645359   117.44978316   253.95855039
 H     48  47  46     2.016436076594   108.95325647   130.54655732
 H     49  48  47     2.082560509075   108.79652716   239.68558830
 H     49  48  47     2.098021579476   114.20718415   118.75814667
 H     50  46  41     2.027738661962   114.35103044    37.81946693
 H     50  46  41     2.052594047364   105.57594160   162.90633091
 C     28  19  18     8.278833901885   112.76341878   147.31870870
 C     61  28  19     2.922789996052   120.42205668   332.21746649
 C     62  61  28     2.900714226879   105.44092620    49.33703030
 C     63  62  61     2.895292326388   106.20430951   344.10628677
 C     61  28  19     2.807626858161    25.63829892    40.96875005
 H     61  28  19     2.046233991944   119.83275562   123.81269347
 H     61  28  19     2.012536152620    80.65758907   226.95705855
 H     62  61  28     2.091543557997   106.09574061   292.85924623
 H     62  61  28     2.134303243913   110.40337280   171.30844282
 H     63  62  61     2.127935676667   107.00137930   228.69797350
 H     63  62  61     2.053637650879   111.82251399   111.38971688
 H     64  63  62     2.046931948472   111.25019368   249.21630836
 H     64  63  62     2.039241288052   110.12997508   129.50259308
 H     65  61  28     2.038540698394   111.43840600   333.71089165
 H     65  61  28     2.043963987243   107.44643177    91.15729745
 C     23  17  16     6.102177039996   113.20535263    67.29111500
 C     76  23  17     2.904896946033   119.32493546   124.31724196
 C     77  76  23     2.789955210754   111.26481244   215.93853467
 C     78  77  76     2.920406514180   106.40274460   346.57114275
 C     76  23  17     2.885965103018   132.07335388   331.81656941
 H     76  23  17     2.130116196988    34.97632996    29.07407211
 H     76  23  17     2.135724969944    78.67604551   229.94634007
 H     77  76  23     2.178437075998   109.42712058    95.27173582
 H     77  76  23     1.965133466442   109.87666363   336.86002058
 H     78  77  76     2.054593821770   111.57280227   231.93014807
 H     78  77  76     2.052159055932   118.43003585   114.70893389
 H     79  78  77     2.128187389186   106.38990191   251.19666559
 H     79  78  77     1.995339623668   115.49997365   127.10494698
 H     80  76  23     2.069228544315   109.40518689   258.93988260
 H     80  76  23     2.010139271413   117.94584150    27.44091559

---------------------
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 (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     87026
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158619
          la=0 lb=0:  30221 shell pairs
          la=1 lb=0:  27410 shell pairs
          la=1 lb=1:   6260 shell pairs
          la=2 lb=0:  10168 shell pairs
          la=2 lb=1:   4543 shell pairs
          la=2 lb=2:    858 shell pairs
          la=3 lb=0:   4611 shell pairs
          la=3 lb=1:   2059 shell pairs
          la=3 lb=2:    724 shell pairs
          la=3 lb=3:    172 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=   3053.555409998449 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.4 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            ....   3053.5554099984 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                        ... 5.896e-05
Time for diagonalization                   ...    0.278 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.253 sec
Total time needed                          ...    0.543 sec

Time for model grid setup =    0.963 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46593
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94751
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1053
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                  ...   203942
Total number of batches                      ...     3225
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2266
UseSFitting                                  ... on

Time for X-Grid setup             =    4.574 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4018132356   0.000000000000 0.03511562  0.00043687  0.2288016 0.7000
  1  -1170.0505978785  -0.648784642859 0.02785952  0.00034911  0.1624916 0.7000
                               ***Turning on DIIS***
  2  -1170.4328580768  -0.382260198302 0.02022971  0.00023196  0.1206171 0.7000
  3  -1174.8784027363  -4.445544659515 0.05000115  0.00050647  0.0890316 0.0000
  4  -1170.9849057183   3.893497018058 0.00565102  0.00009630  0.0077007 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  -1171.24171596  -0.2568102370  0.000820  0.000820  0.002834  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21475651   0.0269594459  0.000334  0.000399  0.002526  0.000036
  7  -1171.21488375  -0.0001272379  0.000112  0.000245  0.001098  0.000014
  8  -1171.21490314  -0.0000193967  0.000042  0.000036  0.000249  0.000004
  9  -1171.21490435  -0.0000012035  0.000010  0.000011  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.750221620 Eh
New exchange energy                            =   -177.750303922 Eh
Exchange energy change after final integration =     -0.000082302 Eh
Total energy after final integration           =  -1171.214986614 Eh
Final COS-X integration done in                =    46.130 sec

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

Total Energy       :        -1171.21498661 Eh          -31870.38004 eV

Components:
Nuclear Repulsion  :         3053.55541000 Eh           83091.46699 eV
Electronic Energy  :        -4224.77039661 Eh         -114961.84704 eV
One Electron Energy:        -7659.89235149 Eh         -208436.26758 eV
Two Electron Energy:         3435.12195487 Eh           93474.42054 eV
Max COSX asymmetry :            0.00000630 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.61877796 Eh          -63745.89773 eV
Kinetic Energy     :         1171.40379134 Eh           31875.51768 eV
Virial Ratio       :            1.99983882


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

  Last Energy change         ...    3.5071e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6821e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0647e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0771e-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     -11.216979      -305.2295 
   1   2.0000     -11.216848      -305.2259 
   2   2.0000     -11.216149      -305.2069 
   3   2.0000     -11.214364      -305.1583 
   4   2.0000     -11.213492      -305.1346 
   5   2.0000     -11.212698      -305.1130 
   6   2.0000     -11.211357      -305.0765 
   7   2.0000     -11.211083      -305.0691 
   8   2.0000     -11.209769      -305.0333 
   9   2.0000     -11.209469      -305.0251 
  10   2.0000     -11.208176      -304.9900 
  11   2.0000     -11.206606      -304.9473 
  12   2.0000     -11.206188      -304.9359 
  13   2.0000     -11.205642      -304.9210 
  14   2.0000     -11.205447      -304.9157 
  15   2.0000     -11.205138      -304.9073 
  16   2.0000     -11.204889      -304.9005 
  17   2.0000     -11.204513      -304.8903 
  18   2.0000     -11.204356      -304.8860 
  19   2.0000     -11.203195      -304.8544 
  20   2.0000     -11.202376      -304.8321 
  21   2.0000     -11.202056      -304.8235 
  22   2.0000     -11.201707      -304.8139 
  23   2.0000     -11.201564      -304.8101 
  24   2.0000     -11.200649      -304.7851 
  25   2.0000     -11.200558      -304.7827 
  26   2.0000     -11.199761      -304.7610 
  27   2.0000     -11.197954      -304.7118 
  28   2.0000     -11.196381      -304.6690 
  29   2.0000     -11.194500      -304.6178 
  30   2.0000      -1.116372       -30.3780 
  31   2.0000      -1.115135       -30.3444 
  32   2.0000      -1.114174       -30.3182 
  33   2.0000      -1.113660       -30.3042 
  34   2.0000      -1.108925       -30.1754 
  35   2.0000      -1.095152       -29.8006 
  36   2.0000      -0.975207       -26.5367 
  37   2.0000      -0.971210       -26.4280 
  38   2.0000      -0.969070       -26.3697 
  39   2.0000      -0.968596       -26.3568 
  40   2.0000      -0.967418       -26.3248 
  41   2.0000      -0.961762       -26.1709 
  42   2.0000      -0.958753       -26.0890 
  43   2.0000      -0.956848       -26.0372 
  44   2.0000      -0.955366       -25.9968 
  45   2.0000      -0.953667       -25.9506 
  46   2.0000      -0.951908       -25.9027 
  47   2.0000      -0.950356       -25.8605 
  48   2.0000      -0.785021       -21.3615 
  49   2.0000      -0.781128       -21.2556 
  50   2.0000      -0.776189       -21.1212 
  51   2.0000      -0.774326       -21.0705 
  52   2.0000      -0.771718       -20.9995 
  53   2.0000      -0.769699       -20.9446 
  54   2.0000      -0.768120       -20.9016 
  55   2.0000      -0.764512       -20.8034 
  56   2.0000      -0.764166       -20.7940 
  57   2.0000      -0.763041       -20.7634 
  58   2.0000      -0.758941       -20.6518 
  59   2.0000      -0.756761       -20.5925 
  60   2.0000      -0.669625       -18.2214 
  61   2.0000      -0.668544       -18.1920 
  62   2.0000      -0.658072       -17.9071 
  63   2.0000      -0.656612       -17.8673 
  64   2.0000      -0.652073       -17.7438 
  65   2.0000      -0.648730       -17.6529 
  66   2.0000      -0.644081       -17.5263 
  67   2.0000      -0.640236       -17.4217 
  68   2.0000      -0.639346       -17.3975 
  69   2.0000      -0.635864       -17.3027 
  70   2.0000      -0.633878       -17.2487 
  71   2.0000      -0.629709       -17.1352 
  72   2.0000      -0.594895       -16.1879 
  73   2.0000      -0.579930       -15.7807 
  74   2.0000      -0.578486       -15.7414 
  75   2.0000      -0.576985       -15.7006 
  76   2.0000      -0.576500       -15.6874 
  77   2.0000      -0.574426       -15.6309 
  78   2.0000      -0.572911       -15.5897 
  79   2.0000      -0.571381       -15.5481 
  80   2.0000      -0.567723       -15.4485 
  81   2.0000      -0.567064       -15.4306 
  82   2.0000      -0.559199       -15.2166 
  83   2.0000      -0.555684       -15.1209 
  84   2.0000      -0.501093       -13.6354 
  85   2.0000      -0.492412       -13.3992 
  86   2.0000      -0.489289       -13.3142 
  87   2.0000      -0.487080       -13.2541 
  88   2.0000      -0.480428       -13.0731 
  89   2.0000      -0.480109       -13.0644 
  90   2.0000      -0.479431       -13.0460 
  91   2.0000      -0.477936       -13.0053 
  92   2.0000      -0.476921       -12.9777 
  93   2.0000      -0.473030       -12.8718 
  94   2.0000      -0.472405       -12.8548 
  95   2.0000      -0.470491       -12.8027 
  96   2.0000      -0.468930       -12.7602 
  97   2.0000      -0.466622       -12.6974 
  98   2.0000      -0.465246       -12.6600 
  99   2.0000      -0.464881       -12.6501 
 100   2.0000      -0.463923       -12.6240 
 101   2.0000      -0.459799       -12.5118 
 102   2.0000      -0.459158       -12.4943 
 103   2.0000      -0.457597       -12.4518 
 104   2.0000      -0.454665       -12.3721 
 105   2.0000      -0.452346       -12.3090 
 106   2.0000      -0.450917       -12.2701 
 107   2.0000      -0.448692       -12.2095 
 108   2.0000      -0.448072       -12.1927 
 109   2.0000      -0.447062       -12.1652 
 110   2.0000      -0.446075       -12.1383 
 111   2.0000      -0.443355       -12.0643 
 112   2.0000      -0.441621       -12.0171 
 113   2.0000      -0.439329       -11.9548 
 114   2.0000      -0.437625       -11.9084 
 115   2.0000      -0.437049       -11.8927 
 116   2.0000      -0.435344       -11.8463 
 117   2.0000      -0.433743       -11.8028 
 118   2.0000      -0.432642       -11.7728 
 119   2.0000      -0.415713       -11.3121 
 120   0.0000       0.109311         2.9745 
 121   0.0000       0.116367         3.1665 
 122   0.0000       0.124729         3.3940 
 123   0.0000       0.132814         3.6141 
 124   0.0000       0.138680         3.7737 
 125   0.0000       0.142878         3.8879 
 126   0.0000       0.147228         4.0063 
 127   0.0000       0.150982         4.1084 
 128   0.0000       0.155110         4.2207 
 129   0.0000       0.158233         4.3057 
 130   0.0000       0.162300         4.4164 
 131   0.0000       0.165498         4.5034 
 132   0.0000       0.167264         4.5515 
 133   0.0000       0.171777         4.6743 
 134   0.0000       0.175989         4.7889 
 135   0.0000       0.179776         4.8919 
 136   0.0000       0.183711         4.9990 
 137   0.0000       0.186473         5.0742 
 138   0.0000       0.187842         5.1114 
 139   0.0000       0.191144         5.2013 
 140   0.0000       0.193187         5.2569 
 141   0.0000       0.197386         5.3712 
 142   0.0000       0.199838         5.4379 
 143   0.0000       0.200963         5.4685 
 144   0.0000       0.202786         5.5181 
 145   0.0000       0.205756         5.5989 
 146   0.0000       0.206852         5.6287 
 147   0.0000       0.209308         5.6956 
 148   0.0000       0.211933         5.7670 
 149   0.0000       0.215108         5.8534 
 150   0.0000       0.218687         5.9508 
 151   0.0000       0.224381         6.1057 
 152   0.0000       0.226641         6.1672 
 153   0.0000       0.230113         6.2617 
 154   0.0000       0.235897         6.4191 
 155   0.0000       0.236764         6.4427 
 156   0.0000       0.240518         6.5448 
 157   0.0000       0.244976         6.6661 
 158   0.0000       0.247619         6.7381 
 159   0.0000       0.249842         6.7986 
 160   0.0000       0.252751         6.8777 
 161   0.0000       0.258972         7.0470 
 162   0.0000       0.261675         7.1205 
 163   0.0000       0.263471         7.1694 
 164   0.0000       0.268386         7.3032 
 165   0.0000       0.269275         7.3273 
 166   0.0000       0.270728         7.3669 
 167   0.0000       0.277348         7.5470 
 168   0.0000       0.278589         7.5808 
 169   0.0000       0.279562         7.6073 
 170   0.0000       0.281353         7.6560 
 171   0.0000       0.283488         7.7141 
 172   0.0000       0.285924         7.7804 
 173   0.0000       0.287577         7.8254 
 174   0.0000       0.288114         7.8400 
 175   0.0000       0.291205         7.9241 
 176   0.0000       0.292592         7.9618 
 177   0.0000       0.293423         7.9844 
 178   0.0000       0.296515         8.0686 
 179   0.0000       0.296623         8.0715 
 180   0.0000       0.302874         8.2416 
 181   0.0000       0.303994         8.2721 
 182   0.0000       0.307783         8.3752 
 183   0.0000       0.310161         8.4399 
 184   0.0000       0.313712         8.5365 
 185   0.0000       0.318551         8.6682 
 186   0.0000       0.319290         8.6883 
 187   0.0000       0.321482         8.7480 
 188   0.0000       0.323222         8.7953 
 189   0.0000       0.328700         8.9444 
 190   0.0000       0.330372         8.9899 
 191   0.0000       0.331955         9.0329 
 192   0.0000       0.336732         9.1629 
 193   0.0000       0.339107         9.2276 
 194   0.0000       0.343471         9.3463 
 195   0.0000       0.344001         9.3607 
 196   0.0000       0.345336         9.3971 
 197   0.0000       0.347036         9.4433 
 198   0.0000       0.351248         9.5579 
 199   0.0000       0.352912         9.6032 
 200   0.0000       0.357478         9.7275 
 201   0.0000       0.360073         9.7981 
 202   0.0000       0.362924         9.8757 
 203   0.0000       0.368746        10.0341 
 204   0.0000       0.372232        10.1289 
 205   0.0000       0.373527        10.1642 
 206   0.0000       0.376504        10.2452 
 207   0.0000       0.378390        10.2965 
 208   0.0000       0.383028        10.4227 
 209   0.0000       0.385615        10.4931 
 210   0.0000       0.388677        10.5764 
 211   0.0000       0.390775        10.6335 
 212   0.0000       0.394727        10.7411 
 213   0.0000       0.400780        10.9058 
 214   0.0000       0.401659        10.9297 
 215   0.0000       0.403450        10.9784 
 216   0.0000       0.408138        11.1060 
 217   0.0000       0.412232        11.2174 
 218   0.0000       0.417048        11.3484 
 219   0.0000       0.421389        11.4666 
 220   0.0000       0.423496        11.5239 
 221   0.0000       0.424704        11.5568 
 222   0.0000       0.428101        11.6492 
 223   0.0000       0.431338        11.7373 
 224   0.0000       0.432569        11.7708 
 225   0.0000       0.436655        11.8820 
 226   0.0000       0.441200        12.0057 
 227   0.0000       0.444791        12.1034 
 228   0.0000       0.448377        12.2010 
 229   0.0000       0.454224        12.3601 
 230   0.0000       0.463312        12.6074 
 231   0.0000       0.465124        12.6567 
 232   0.0000       0.471951        12.8424 
 233   0.0000       0.474132        12.9018 
 234   0.0000       0.480246        13.0681 
 235   0.0000       0.483125        13.1465 
 236   0.0000       0.488817        13.3014 
 237   0.0000       0.492568        13.4035 
 238   0.0000       0.496684        13.5155 
 239   0.0000       0.500900        13.6302 
 240   0.0000       0.501842        13.6558 
 241   0.0000       0.506378        13.7793 
 242   0.0000       0.508124        13.8268 
 243   0.0000       0.513372        13.9696 
 244   0.0000       0.516112        14.0441 
 245   0.0000       0.519086        14.1250 
 246   0.0000       0.521386        14.1876 
 247   0.0000       0.524660        14.2767 
 248   0.0000       0.528915        14.3925 
 249   0.0000       0.531743        14.4694 
 250   0.0000       0.532803        14.4983 
 251   0.0000       0.536885        14.6094 
 252   0.0000       0.540517        14.7082 
 253   0.0000       0.541197        14.7267 
 254   0.0000       0.545690        14.8490 
 255   0.0000       0.547640        14.9020 
 256   0.0000       0.548210        14.9175 
 257   0.0000       0.551835        15.0162 
 258   0.0000       0.555488        15.1156 
 259   0.0000       0.556508        15.1434 
 260   0.0000       0.561902        15.2901 
 261   0.0000       0.564178        15.3521 
 262   0.0000       0.567992        15.4559 
 263   0.0000       0.571236        15.5441 
 264   0.0000       0.572880        15.5889 
 265   0.0000       0.575437        15.6584 
 266   0.0000       0.578830        15.7508 
 267   0.0000       0.582245        15.8437 
 268   0.0000       0.583330        15.8732 
 269   0.0000       0.585099        15.9214 
 270   0.0000       0.588557        16.0155 
 271   0.0000       0.590411        16.0659 
 272   0.0000       0.591655        16.0997 
 273   0.0000       0.592460        16.1217 
 274   0.0000       0.594613        16.1802 
 275   0.0000       0.597146        16.2492 
 276   0.0000       0.598867        16.2960 
 277   0.0000       0.600587        16.3428 
 278   0.0000       0.604336        16.4448 
 279   0.0000       0.605163        16.4673 
 280   0.0000       0.606769        16.5110 
 281   0.0000       0.609818        16.5940 
 282   0.0000       0.610739        16.6191 
 283   0.0000       0.611748        16.6465 
 284   0.0000       0.613981        16.7073 
 285   0.0000       0.615370        16.7451 
 286   0.0000       0.617762        16.8102 
 287   0.0000       0.620987        16.8979 
 288   0.0000       0.623078        16.9548 
 289   0.0000       0.624809        17.0019 
 290   0.0000       0.625299        17.0152 
 291   0.0000       0.628578        17.1045 
 292   0.0000       0.630806        17.1651 
 293   0.0000       0.632042        17.1987 
 294   0.0000       0.636520        17.3206 
 295   0.0000       0.638249        17.3676 
 296   0.0000       0.639881        17.4120 
 297   0.0000       0.641567        17.4579 
 298   0.0000       0.644675        17.5425 
 299   0.0000       0.645146        17.5553 
 300   0.0000       0.651625        17.7316 
 301   0.0000       0.653435        17.7809 
 302   0.0000       0.654175        17.8010 
 303   0.0000       0.657300        17.8861 
 304   0.0000       0.659321        17.9410 
 305   0.0000       0.663932        18.0665 
 306   0.0000       0.666196        18.1281 
 307   0.0000       0.670307        18.2400 
 308   0.0000       0.672133        18.2897 
 309   0.0000       0.673940        18.3388 
 310   0.0000       0.676119        18.3981 
 311   0.0000       0.679644        18.4940 
 312   0.0000       0.681415        18.5423 
 313   0.0000       0.683972        18.6118 
 314   0.0000       0.685550        18.6548 
 315   0.0000       0.686892        18.6913 
 316   0.0000       0.690036        18.7768 
 317   0.0000       0.694582        18.9005 
 318   0.0000       0.695681        18.9304 
 319   0.0000       0.697097        18.9690 
 320   0.0000       0.699816        19.0430 
 321   0.0000       0.701540        19.0899 
 322   0.0000       0.703383        19.1400 
 323   0.0000       0.707236        19.2449 
 324   0.0000       0.709848        19.3159 
 325   0.0000       0.710003        19.3202 
 326   0.0000       0.714116        19.4321 
 327   0.0000       0.716649        19.5010 
 328   0.0000       0.718640        19.5552 
 329   0.0000       0.723415        19.6851 
 330   0.0000       0.727010        19.7829 
 331   0.0000       0.727501        19.7963 
 332   0.0000       0.730428        19.8760 
 333   0.0000       0.734412        19.9844 
 334   0.0000       0.735981        20.0271 
 335   0.0000       0.738770        20.1029 
 336   0.0000       0.741316        20.1722 
 337   0.0000       0.742364        20.2007 
 338   0.0000       0.744788        20.2667 
 339   0.0000       0.745586        20.2884 
 340   0.0000       0.746678        20.3181 
 341   0.0000       0.751427        20.4474 
 342   0.0000       0.754290        20.5253 
 343   0.0000       0.758167        20.6308 
 344   0.0000       0.761506        20.7216 
 345   0.0000       0.763915        20.7872 
 346   0.0000       0.768533        20.9128 
 347   0.0000       0.771462        20.9926 
 348   0.0000       0.777376        21.1535 
 349   0.0000       0.780619        21.2417 
 350   0.0000       0.782905        21.3039 
 351   0.0000       0.786887        21.4123 
 352   0.0000       0.791482        21.5373 
 353   0.0000       0.796453        21.6726 
 354   0.0000       0.802046        21.8248 
 355   0.0000       0.807402        21.9705 
 356   0.0000       0.809855        22.0373 
 357   0.0000       0.816343        22.2138 
 358   0.0000       0.821548        22.3555 
 359   0.0000       0.825359        22.4592 
 360   0.0000       0.832950        22.6657 
 361   0.0000       0.835268        22.7288 
 362   0.0000       0.835862        22.7450 
 363   0.0000       0.842271        22.9193 
 364   0.0000       0.847922        23.0731 
 365   0.0000       0.856808        23.3149 
 366   0.0000       0.861085        23.4313 
 367   0.0000       0.866932        23.5904 
 368   0.0000       0.869818        23.6689 
 369   0.0000       0.877058        23.8660 
 370   0.0000       0.882475        24.0134 
 371   0.0000       0.885423        24.0936 
 372   0.0000       0.889184        24.1959 
 373   0.0000       0.894495        24.3404 
 374   0.0000       0.898253        24.4427 
 375   0.0000       0.901805        24.5394 
 376   0.0000       0.909542        24.7499 
 377   0.0000       0.914543        24.8860 
 378   0.0000       0.923400        25.1270 
 379   0.0000       0.928586        25.2681 
 380   0.0000       0.934978        25.4420 
 381   0.0000       0.938208        25.5299 
 382   0.0000       0.941498        25.6195 
 383   0.0000       0.944181        25.6925 
 384   0.0000       0.949813        25.8457 
 385   0.0000       0.954873        25.9834 
 386   0.0000       0.959718        26.1153 
 387   0.0000       0.965691        26.2778 
 388   0.0000       0.969960        26.3939 
 389   0.0000       0.980716        26.6866 
 390   0.0000       0.990649        26.9569 
 391   0.0000       0.994127        27.0516 
 392   0.0000       1.001614        27.2553 
 393   0.0000       1.011160        27.5151 
 394   0.0000       1.014227        27.5985 
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 1080   0.0000       4.190238       114.0222 
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 1125   0.0000       4.388219       119.4095 
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 1127   0.0000       4.404538       119.8536 
 1128   0.0000       4.408080       119.9500 
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 1188   0.0000       4.814123       130.9990 
 1189   0.0000       4.816950       131.0759 
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 1197   0.0000       4.872590       132.5899 
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 1207   0.0000       5.031534       136.9150 
 1208   0.0000       5.047471       137.3487 
 1209   0.0000       5.056216       137.5866 
 1210   0.0000       5.068241       137.9139 
 1211   0.0000       5.078596       138.1956 
 1212   0.0000       5.101247       138.8120 
 1213   0.0000       5.107886       138.9926 
 1214   0.0000       5.113832       139.1544 
 1215   0.0000       5.118489       139.2812 
 1216   0.0000       5.124846       139.4541 
 1217   0.0000       5.141002       139.8938 
 1218   0.0000       5.147274       140.0645 
 1219   0.0000       5.158857       140.3796 
 1220   0.0000       5.186459       141.1307 
 1221   0.0000       5.198048       141.4461 
 1222   0.0000       5.199415       141.4833 
 1223   0.0000       5.203973       141.6073 
 1224   0.0000       5.207233       141.6960 
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 1226   0.0000       5.238133       142.5369 
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 1228   0.0000       5.245990       142.7507 
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 1230   0.0000       5.258832       143.1001 
 1231   0.0000       5.263588       143.2295 
 1232   0.0000       5.267296       143.3304 
 1233   0.0000       5.278950       143.6475 
 1234   0.0000       5.282361       143.7404 
 1235   0.0000       5.285486       143.8254 
 1236   0.0000       5.293758       144.0505 
 1237   0.0000       5.297473       144.1516 
 1238   0.0000       5.303324       144.3108 
 1239   0.0000       5.307858       144.4342 
 1240   0.0000       5.316200       144.6611 
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 1242   0.0000       5.341576       145.3517 
 1243   0.0000       5.344360       145.4274 
 1244   0.0000       5.353158       145.6668 
 1245   0.0000       5.359701       145.8449 
 1246   0.0000       5.374024       146.2346 
 1247   0.0000       5.397805       146.8818 
 1248   0.0000       5.400613       146.9581 
 1249   0.0000       5.412002       147.2681 
 1250   0.0000       5.414938       147.3480 
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 1254   0.0000       5.440710       148.0492 
 1255   0.0000       5.442269       148.0917 
 1256   0.0000       5.455212       148.4439 
 1257   0.0000       5.473507       148.9417 
 1258   0.0000       5.476111       149.0126 
 1259   0.0000       5.484574       149.2429 
 1260   0.0000      23.308316       634.2515 
 1261   0.0000      23.320337       634.5786 
 1262   0.0000      23.337681       635.0506 
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 1264   0.0000      23.394368       636.5931 
 1265   0.0000      23.523400       640.1042 
 1266   0.0000      23.582809       641.7208 
 1267   0.0000      23.603019       642.2708 
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 1269   0.0000      23.619131       642.7092 
 1270   0.0000      23.626850       642.9193 
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 1272   0.0000      23.654060       643.6597 
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 1275   0.0000      23.693402       644.7303 
 1276   0.0000      23.696714       644.8204 
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 1280   0.0000      23.731570       645.7688 
 1281   0.0000      23.743464       646.0925 
 1282   0.0000      23.756316       646.4422 
 1283   0.0000      23.758477       646.5010 
 1284   0.0000      23.766436       646.7176 
 1285   0.0000      23.773097       646.8989 
 1286   0.0000      23.784512       647.2095 
 1287   0.0000      23.788571       647.3199 
 1288   0.0000      23.816838       648.0891 
 1289   0.0000      23.824638       648.3014 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.125431
   1 C :   -0.149352
   2 C :   -0.176468
   3 C :   -0.169220
   4 C :   -0.196980
   5 H :    0.093935
   6 H :    0.067191
   7 H :    0.090392
   8 H :    0.051773
   9 H :    0.081824
  10 H :    0.101330
  11 H :    0.088280
  12 H :    0.086636
  13 H :    0.071188
  14 H :    0.086529
  15 C :   -0.136113
  16 C :   -0.174383
  17 C :   -0.133379
  18 C :   -0.216672
  19 C :   -0.199709
  20 H :    0.057905
  21 H :    0.072271
  22 H :    0.100506
  23 H :    0.093652
  24 H :    0.089980
  25 H :    0.099103
  26 H :    0.085523
  27 H :    0.088949
  28 H :    0.107409
  29 H :    0.087492
  30 C :   -0.233142
  31 C :   -0.122244
  32 C :   -0.174811
  33 C :   -0.131891
  34 C :   -0.136847
  35 H :    0.084472
  36 H :    0.084258
  37 H :    0.082025
  38 H :    0.072728
  39 H :    0.086788
  40 H :    0.073652
  41 H :    0.093652
  42 H :    0.080387
  43 H :    0.089649
  44 H :    0.051025
  45 C :   -0.111602
  46 C :   -0.173856
  47 C :   -0.146361
  48 C :   -0.203386
  49 C :   -0.133146
  50 H :    0.079224
  51 H :    0.064304
  52 H :    0.071183
  53 H :    0.099310
  54 H :    0.073591
  55 H :    0.062280
  56 H :    0.072640
  57 H :    0.085762
  58 H :    0.077944
  59 H :    0.076688
  60 C :   -0.126963
  61 C :   -0.171136
  62 C :   -0.166066
  63 C :   -0.139660
  64 C :   -0.168414
  65 H :    0.084524
  66 H :    0.064476
  67 H :    0.077841
  68 H :    0.085385
  69 H :    0.074541
  70 H :    0.093670
  71 H :    0.051523
  72 H :    0.086171
  73 H :    0.070157
  74 H :    0.082510
  75 C :   -0.073766
  76 C :   -0.162576
  77 C :   -0.168435
  78 C :   -0.171576
  79 C :   -0.169248
  80 H :    0.012453
  81 H :    0.077410
  82 H :    0.086184
  83 H :    0.080154
  84 H :    0.072104
  85 H :    0.088778
  86 H :    0.075187
  87 H :    0.082403
  88 H :    0.076883
  89 H :    0.077051
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263157
   1 C :   -0.234942
   2 C :   -0.241711
   3 C :   -0.237798
   4 C :   -0.253285
   5 H :    0.118746
   6 H :    0.134898
   7 H :    0.123863
   8 H :    0.115651
   9 H :    0.129049
  10 H :    0.127917
  11 H :    0.120701
  12 H :    0.112727
  13 H :    0.124528
  14 H :    0.113382
  15 C :   -0.230017
  16 C :   -0.261687
  17 C :   -0.228966
  18 C :   -0.222482
  19 C :   -0.219953
  20 H :    0.111737
  21 H :    0.132873
  22 H :    0.124396
  23 H :    0.116655
  24 H :    0.115278
  25 H :    0.103772
  26 H :    0.111715
  27 H :    0.110759
  28 H :    0.110483
  29 H :    0.115559
  30 C :   -0.250487
  31 C :   -0.257586
  32 C :   -0.248147
  33 C :   -0.224357
  34 C :   -0.237056
  35 H :    0.120870
  36 H :    0.126696
  37 H :    0.123349
  38 H :    0.124862
  39 H :    0.116473
  40 H :    0.120672
  41 H :    0.120099
  42 H :    0.124452
  43 H :    0.125858
  44 H :    0.114284
  45 C :   -0.240058
  46 C :   -0.235532
  47 C :   -0.231294
  48 C :   -0.241345
  49 C :   -0.247628
  50 H :    0.122679
  51 H :    0.121018
  52 H :    0.118413
  53 H :    0.118546
  54 H :    0.112626
  55 H :    0.117952
  56 H :    0.120332
  57 H :    0.121213
  58 H :    0.120866
  59 H :    0.126357
  60 C :   -0.255627
  61 C :   -0.235808
  62 C :   -0.244246
  63 C :   -0.235830
  64 C :   -0.247905
  65 H :    0.118425
  66 H :    0.120547
  67 H :    0.125434
  68 H :    0.125269
  69 H :    0.127444
  70 H :    0.118430
  71 H :    0.119343
  72 H :    0.119218
  73 H :    0.122227
  74 H :    0.122849
  75 C :   -0.235568
  76 C :   -0.250085
  77 C :   -0.255193
  78 C :   -0.231645
  79 C :   -0.250180
  80 H :    0.135630
  81 H :    0.130801
  82 H :    0.135411
  83 H :    0.116783
  84 H :    0.124919
  85 H :    0.118203
  86 H :    0.126846
  87 H :    0.109959
  88 H :    0.124638
  89 H :    0.114894

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.743172  s :     2.743172
      pz      :     1.009017  p :     3.027968
      px      :     1.000588
      py      :     1.018362
      dz2     :     0.068131  d :     0.442823
      dxz     :     0.091384
      dyz     :     0.110866
      dx2y2   :     0.111515
      dxy     :     0.060927
      f0      :     0.006570  f :     0.049194
      f+1     :     0.005288
      f-1     :     0.008765
      f+2     :     0.007350
      f-2     :     0.006773
      f+3     :     0.008427
      f-3     :     0.006021
  1 C s       :     2.767661  s :     2.767661
      pz      :     1.018358  p :     3.020669
      px      :     1.001813
      py      :     1.000498
      dz2     :     0.096754  d :     0.405092
      dxz     :     0.080297
      dyz     :     0.045966
      dx2y2   :     0.106759
      dxy     :     0.075317
      f0      :     0.003381  f :     0.041520
      f+1     :     0.007064
      f-1     :     0.005433
      f+2     :     0.004840
      f-2     :     0.008422
      f+3     :     0.006014
      f-3     :     0.006365
  2 C s       :     2.778091  s :     2.778091
      pz      :     1.014621  p :     3.026531
      px      :     1.000220
      py      :     1.011691
      dz2     :     0.068739  d :     0.395571
      dxz     :     0.090172
      dyz     :     0.086279
      dx2y2   :     0.047661
      dxy     :     0.102720
      f0      :     0.006730  f :     0.041518
      f+1     :     0.006336
      f-1     :     0.005017
      f+2     :     0.005493
      f-2     :     0.006237
      f+3     :     0.005806
      f-3     :     0.005900
  3 C s       :     2.763401  s :     2.763401
      pz      :     1.022162  p :     3.034741
      px      :     0.988605
      py      :     1.023975
      dz2     :     0.107177  d :     0.398337
      dxz     :     0.083613
      dyz     :     0.046215
      dx2y2   :     0.099890
      dxy     :     0.061442
      f0      :     0.005148  f :     0.041318
      f+1     :     0.005996
      f-1     :     0.006548
      f+2     :     0.006422
      f-2     :     0.005066
      f+3     :     0.004585
      f-3     :     0.007552
  4 C s       :     2.763373  s :     2.763373
      pz      :     1.004837  p :     3.011339
      px      :     0.977889
      py      :     1.028613
      dz2     :     0.112666  d :     0.434613
      dxz     :     0.067972
      dyz     :     0.051466
      dx2y2   :     0.090595
      dxy     :     0.111914
      f0      :     0.005293  f :     0.043961
      f+1     :     0.004610
      f-1     :     0.006906
      f+2     :     0.007035
      f-2     :     0.005120
      f+3     :     0.008668
      f-3     :     0.006329
  5 H s       :     0.816978  s :     0.816978
      pz      :     0.018510  p :     0.064276
      px      :     0.031284
      py      :     0.014482
  6 H s       :     0.810346  s :     0.810346
      pz      :     0.021753  p :     0.054755
      px      :     0.011406
      py      :     0.021597
  7 H s       :     0.821171  s :     0.821171
      pz      :     0.011808  p :     0.054966
      px      :     0.010934
      py      :     0.032225
  8 H s       :     0.820029  s :     0.820029
      pz      :     0.032168  p :     0.064320
      px      :     0.015305
      py      :     0.016847
  9 H s       :     0.813651  s :     0.813651
      pz      :     0.015291  p :     0.057300
      px      :     0.019327
      py      :     0.022682
 10 H s       :     0.820214  s :     0.820214
      pz      :     0.022118  p :     0.051869
      px      :     0.014142
      py      :     0.015609
 11 H s       :     0.818403  s :     0.818403
      pz      :     0.030683  p :     0.060897
      px      :     0.015093
      py      :     0.015121
 12 H s       :     0.822251  s :     0.822251
      pz      :     0.014387  p :     0.065022
      px      :     0.015208
      py      :     0.035428
 13 H s       :     0.822936  s :     0.822936
      pz      :     0.028866  p :     0.052536
      px      :     0.012206
      py      :     0.011464
 14 H s       :     0.824056  s :     0.824056
      pz      :     0.015525  p :     0.062562
      px      :     0.020027
      py      :     0.027011
 15 C s       :     2.783229  s :     2.783229
      pz      :     1.012066  p :     3.027391
      px      :     0.994289
      py      :     1.021037
      dz2     :     0.077833  d :     0.381266
      dxz     :     0.094874
      dyz     :     0.045194
      dx2y2   :     0.096277
      dxy     :     0.067088
      f0      :     0.004015  f :     0.038131
      f+1     :     0.007041
      f-1     :     0.004160
      f+2     :     0.006048
      f-2     :     0.005248
      f+3     :     0.005175
      f-3     :     0.006445
 16 C s       :     2.763547  s :     2.763547
      pz      :     1.017240  p :     3.038552
      px      :     0.999368
      py      :     1.021943
      dz2     :     0.065986  d :     0.417284
      dxz     :     0.100072
      dyz     :     0.091590
      dx2y2   :     0.059465
      dxy     :     0.100172
      f0      :     0.007397  f :     0.042304
      f+1     :     0.005574
      f-1     :     0.005106
      f+2     :     0.006469
      f-2     :     0.006112
      f+3     :     0.004995
      f-3     :     0.006651
 17 C s       :     2.768758  s :     2.768758
      pz      :     1.026571  p :     3.042796
      px      :     0.992449
      py      :     1.023776
      dz2     :     0.102955  d :     0.378656
      dxz     :     0.072849
      dyz     :     0.035121
      dx2y2   :     0.089757
      dxy     :     0.077974
      f0      :     0.003681  f :     0.038755
      f+1     :     0.006192
      f-1     :     0.004553
      f+2     :     0.007095
      f-2     :     0.005886
      f+3     :     0.006477
      f-3     :     0.004872
 18 C s       :     2.785019  s :     2.785019
      pz      :     1.011063  p :     3.037466
      px      :     1.006922
      py      :     1.019481
      dz2     :     0.069736  d :     0.363950
      dxz     :     0.098411
      dyz     :     0.060762
      dx2y2   :     0.075412
      dxy     :     0.059628
      f0      :     0.005392  f :     0.036048
      f+1     :     0.006436
      f-1     :     0.003869
      f+2     :     0.004403
      f-2     :     0.006622
      f+3     :     0.004259
      f-3     :     0.005067
 19 C s       :     2.776997  s :     2.776997
      pz      :     1.019612  p :     3.045868
      px      :     0.999949
      py      :     1.026306
      dz2     :     0.093841  d :     0.361211
      dxz     :     0.051120
      dyz     :     0.068763
      dx2y2   :     0.054464
      dxy     :     0.093023
      f0      :     0.004780  f :     0.035876
      f+1     :     0.005379
      f-1     :     0.005678
      f+2     :     0.005203
      f-2     :     0.004633
      f+3     :     0.005388
      f-3     :     0.004815
 20 H s       :     0.825103  s :     0.825103
      pz      :     0.016130  p :     0.063159
      px      :     0.013807
      py      :     0.033222
 21 H s       :     0.814804  s :     0.814804
      pz      :     0.025652  p :     0.052322
      px      :     0.016389
      py      :     0.010281
 22 H s       :     0.818368  s :     0.818368
      pz      :     0.016790  p :     0.057236
      px      :     0.023567
      py      :     0.016878
 23 H s       :     0.822808  s :     0.822808
      pz      :     0.020236  p :     0.060537
      px      :     0.018068
      py      :     0.022232
 24 H s       :     0.822966  s :     0.822966
      pz      :     0.013876  p :     0.061756
      px      :     0.016080
      py      :     0.031800
 25 H s       :     0.826837  s :     0.826837
      pz      :     0.035907  p :     0.069391
      px      :     0.017020
      py      :     0.016464
 26 H s       :     0.827071  s :     0.827071
      pz      :     0.013264  p :     0.061215
      px      :     0.014850
      py      :     0.033100
 27 H s       :     0.824327  s :     0.824327
      pz      :     0.024663  p :     0.064914
      px      :     0.023306
      py      :     0.016945
 28 H s       :     0.823548  s :     0.823548
      pz      :     0.033061  p :     0.065969
      px      :     0.014792
      py      :     0.018116
 29 H s       :     0.819121  s :     0.819121
      pz      :     0.015434  p :     0.065321
      px      :     0.026111
      py      :     0.023776
 30 C s       :     2.778090  s :     2.778090
      pz      :     1.001498  p :     3.020593
      px      :     1.015486
      py      :     1.003609
      dz2     :     0.085969  d :     0.410313
      dxz     :     0.042730
      dyz     :     0.111552
      dx2y2   :     0.098331
      dxy     :     0.071731
      f0      :     0.005215  f :     0.041490
      f+1     :     0.005330
      f-1     :     0.007008
      f+2     :     0.005049
      f-2     :     0.007772
      f+3     :     0.006828
      f-3     :     0.004290
 31 C s       :     2.766583  s :     2.766583
      pz      :     1.013049  p :     3.017697
      px      :     1.006121
      py      :     0.998527
      dz2     :     0.101369  d :     0.428525
      dxz     :     0.079465
      dyz     :     0.100694
      dx2y2   :     0.034706
      dxy     :     0.112291
      f0      :     0.009762  f :     0.044780
      f+1     :     0.004305
      f-1     :     0.007205
      f+2     :     0.009324
      f-2     :     0.006173
      f+3     :     0.002700
      f-3     :     0.005310
 32 C s       :     2.764824  s :     2.764824
      pz      :     1.000267  p :     3.031909
      px      :     1.025590
      py      :     1.006052
      dz2     :     0.064208  d :     0.409179
      dxz     :     0.110060
      dyz     :     0.095738
      dx2y2   :     0.073673
      dxy     :     0.065501
      f0      :     0.006396  f :     0.042235
      f+1     :     0.003749
      f-1     :     0.009520
      f+2     :     0.006819
      f-2     :     0.006089
      f+3     :     0.004495
      f-3     :     0.005167
 33 C s       :     2.784194  s :     2.784194
      pz      :     0.997847  p :     3.019819
      px      :     1.025866
      py      :     0.996106
      dz2     :     0.081397  d :     0.382695
      dxz     :     0.059597
      dyz     :     0.111645
      dx2y2   :     0.080098
      dxy     :     0.049957
      f0      :     0.006928  f :     0.037649
      f+1     :     0.004694
      f-1     :     0.006986
      f+2     :     0.003971
      f-2     :     0.006945
      f+3     :     0.004811
      f-3     :     0.003313
 34 C s       :     2.773948  s :     2.773948
      pz      :     1.005928  p :     3.041448
      px      :     1.024009
      py      :     1.011511
      dz2     :     0.089177  d :     0.381742
      dxz     :     0.078765
      dyz     :     0.068564
      dx2y2   :     0.056136
      dxy     :     0.089100
      f0      :     0.006153  f :     0.039918
      f+1     :     0.005245
      f-1     :     0.007637
      f+2     :     0.007497
      f-2     :     0.002725
      f+3     :     0.003857
      f-3     :     0.006805
 35 H s       :     0.821482  s :     0.821482
      pz      :     0.012873  p :     0.057648
      px      :     0.032527
      py      :     0.012248
 36 H s       :     0.821209  s :     0.821209
      pz      :     0.023825  p :     0.052095
      px      :     0.013727
      py      :     0.014544
 37 H s       :     0.821986  s :     0.821986
      pz      :     0.012649  p :     0.054664
      px      :     0.023390
      py      :     0.018625
 38 H s       :     0.818527  s :     0.818527
      pz      :     0.014723  p :     0.056611
      px      :     0.023927
      py      :     0.017961
 39 H s       :     0.819512  s :     0.819512
      pz      :     0.018670  p :     0.064015
      px      :     0.028134
      py      :     0.017212
 40 H s       :     0.823328  s :     0.823328
      pz      :     0.022414  p :     0.056000
      px      :     0.022721
      py      :     0.010865
 41 H s       :     0.819155  s :     0.819155
      pz      :     0.013843  p :     0.060746
      px      :     0.033061
      py      :     0.013842
 42 H s       :     0.821902  s :     0.821902
      pz      :     0.018501  p :     0.053647
      px      :     0.013422
      py      :     0.021723
 43 H s       :     0.814175  s :     0.814175
      pz      :     0.025542  p :     0.059968
      px      :     0.021043
      py      :     0.013383
 44 H s       :     0.824508  s :     0.824508
      pz      :     0.012839  p :     0.061208
      px      :     0.026834
      py      :     0.021536
 45 C s       :     2.760801  s :     2.760801
      pz      :     1.010003  p :     3.026475
      px      :     1.014685
      py      :     1.001787
      dz2     :     0.098293  d :     0.408501
      dxz     :     0.068939
      dyz     :     0.053359
      dx2y2   :     0.074269
      dxy     :     0.113641
      f0      :     0.004661  f :     0.044282
      f+1     :     0.007762
      f-1     :     0.003750
      f+2     :     0.006335
      f-2     :     0.007315
      f+3     :     0.005908
      f-3     :     0.008550
 46 C s       :     2.765879  s :     2.765879
      pz      :     1.003939  p :     3.020805
      px      :     1.010763
      py      :     1.006103
      dz2     :     0.078292  d :     0.408079
      dxz     :     0.049380
      dyz     :     0.121954
      dx2y2   :     0.101795
      dxy     :     0.056657
      f0      :     0.006062  f :     0.040769
      f+1     :     0.006236
      f-1     :     0.005354
      f+2     :     0.005175
      f-2     :     0.006210
      f+3     :     0.005723
      f-3     :     0.006010
 47 C s       :     2.768497  s :     2.768497
      pz      :     1.010544  p :     3.038854
      px      :     1.016696
      py      :     1.011615
      dz2     :     0.082793  d :     0.383293
      dxz     :     0.101712
      dyz     :     0.056190
      dx2y2   :     0.084085
      dxy     :     0.058514
      f0      :     0.006887  f :     0.040650
      f+1     :     0.005257
      f-1     :     0.007521
      f+2     :     0.005151
      f-2     :     0.004817
      f+3     :     0.006825
      f-3     :     0.004191
 48 C s       :     2.777668  s :     2.777668
      pz      :     1.004774  p :     3.017913
      px      :     1.004739
      py      :     1.008400
      dz2     :     0.088435  d :     0.404318
      dxz     :     0.059826
      dyz     :     0.084387
      dx2y2   :     0.074010
      dxy     :     0.097660
      f0      :     0.003472  f :     0.041447
      f+1     :     0.005785
      f-1     :     0.007549
      f+2     :     0.006532
      f-2     :     0.006151
      f+3     :     0.005083
      f-3     :     0.006875
 49 C s       :     2.762527  s :     2.762527
      pz      :     1.004701  p :     3.020841
      px      :     1.010434
      py      :     1.005706
      dz2     :     0.067666  d :     0.420202
      dxz     :     0.106378
      dyz     :     0.103189
      dx2y2   :     0.082266
      dxy     :     0.060702
      f0      :     0.008310  f :     0.044058
      f+1     :     0.006289
      f-1     :     0.004889
      f+2     :     0.006203
      f-2     :     0.007953
      f+3     :     0.004558
      f-3     :     0.005857
 50 H s       :     0.815270  s :     0.815270
      pz      :     0.032091  p :     0.062051
      px      :     0.016291
      py      :     0.013669
 51 H s       :     0.820485  s :     0.820485
      pz      :     0.013599  p :     0.058497
      px      :     0.022459
      py      :     0.022439
 52 H s       :     0.822081  s :     0.822081
      pz      :     0.013167  p :     0.059505
      px      :     0.032924
      py      :     0.013415
 53 H s       :     0.817921  s :     0.817921
      pz      :     0.023516  p :     0.063533
      px      :     0.015997
      py      :     0.024020
 54 H s       :     0.825064  s :     0.825064
      pz      :     0.023807  p :     0.062310
      px      :     0.025156
      py      :     0.013347
 55 H s       :     0.819228  s :     0.819228
      pz      :     0.014454  p :     0.062820
      px      :     0.017186
      py      :     0.031180
 56 H s       :     0.822963  s :     0.822963
      pz      :     0.027440  p :     0.056705
      px      :     0.013015
      py      :     0.016250
 57 H s       :     0.823233  s :     0.823233
      pz      :     0.011798  p :     0.055554
      px      :     0.026464
      py      :     0.017293
 58 H s       :     0.818175  s :     0.818175
      pz      :     0.020118  p :     0.060960
      px      :     0.013289
      py      :     0.027553
 59 H s       :     0.815137  s :     0.815137
      pz      :     0.019434  p :     0.058506
      px      :     0.025159
      py      :     0.013912
 60 C s       :     2.758546  s :     2.758546
      pz      :     1.004204  p :     3.024339
      px      :     1.017077
      py      :     1.003058
      dz2     :     0.116130  d :     0.428182
      dxz     :     0.047444
      dyz     :     0.054547
      dx2y2   :     0.089842
      dxy     :     0.120219
      f0      :     0.005356  f :     0.044561
      f+1     :     0.005630
      f-1     :     0.005034
      f+2     :     0.008183
      f-2     :     0.005289
      f+3     :     0.007752
      f-3     :     0.007317
 61 C s       :     2.785041  s :     2.785041
      pz      :     1.008390  p :     3.015348
      px      :     1.000632
      py      :     1.006325
      dz2     :     0.084591  d :     0.394845
      dxz     :     0.061271
      dyz     :     0.107056
      dx2y2   :     0.082197
      dxy     :     0.059731
      f0      :     0.006517  f :     0.040574
      f+1     :     0.004907
      f-1     :     0.007303
      f+2     :     0.004266
      f-2     :     0.007979
      f+3     :     0.006087
      f-3     :     0.003516
 62 C s       :     2.777235  s :     2.777235
      pz      :     1.012094  p :     3.025377
      px      :     1.011760
      py      :     1.001522
      dz2     :     0.087762  d :     0.400173
      dxz     :     0.099712
      dyz     :     0.054360
      dx2y2   :     0.067151
      dxy     :     0.091190
      f0      :     0.006011  f :     0.041461
      f+1     :     0.005885
      f-1     :     0.006902
      f+2     :     0.005491
      f-2     :     0.005797
      f+3     :     0.006696
      f-3     :     0.004678
 63 C s       :     2.769324  s :     2.769324
      pz      :     1.006115  p :     3.028014
      px      :     1.008125
      py      :     1.013774
      dz2     :     0.090780  d :     0.397474
      dxz     :     0.045769
      dyz     :     0.102861
      dx2y2   :     0.089750
      dxy     :     0.068314
      f0      :     0.005784  f :     0.041018
      f+1     :     0.006661
      f-1     :     0.006299
      f+2     :     0.004364
      f-2     :     0.006456
      f+3     :     0.003998
      f-3     :     0.007456
 64 C s       :     2.759347  s :     2.759347
      pz      :     1.003331  p :     3.028713
      px      :     1.022103
      py      :     1.003278
      dz2     :     0.085880  d :     0.415203
      dxz     :     0.114588
      dyz     :     0.053927
      dx2y2   :     0.109439
      dxy     :     0.051369
      f0      :     0.005958  f :     0.044642
      f+1     :     0.006884
      f-1     :     0.006851
      f+2     :     0.005603
      f-2     :     0.007115
      f+3     :     0.005813
      f-3     :     0.006419
 65 H s       :     0.822365  s :     0.822365
      pz      :     0.013710  p :     0.059210
      px      :     0.025207
      py      :     0.020292
 66 H s       :     0.817249  s :     0.817249
      pz      :     0.033025  p :     0.062204
      px      :     0.014797
      py      :     0.014382
 67 H s       :     0.818496  s :     0.818496
      pz      :     0.020731  p :     0.056070
      px      :     0.015023
      py      :     0.020316
 68 H s       :     0.822006  s :     0.822006
      pz      :     0.010562  p :     0.052726
      px      :     0.031249
      py      :     0.010915
 69 H s       :     0.819784  s :     0.819784
      pz      :     0.010748  p :     0.052772
      px      :     0.017206
      py      :     0.024817
 70 H s       :     0.822126  s :     0.822126
      pz      :     0.026489  p :     0.059444
      px      :     0.020638
      py      :     0.012317
 71 H s       :     0.820707  s :     0.820707
      pz      :     0.013614  p :     0.059950
      px      :     0.031748
      py      :     0.014588
 72 H s       :     0.820105  s :     0.820105
      pz      :     0.027906  p :     0.060677
      px      :     0.013416
      py      :     0.019354
 73 H s       :     0.817350  s :     0.817350
      pz      :     0.021296  p :     0.060423
      px      :     0.025395
      py      :     0.013732
 74 H s       :     0.817413  s :     0.817413
      pz      :     0.012770  p :     0.059739
      px      :     0.013776
      py      :     0.033193
 75 C s       :     2.781848  s :     2.781848
      pz      :     1.009933  p :     3.018817
      px      :     1.010257
      py      :     0.998626
      dz2     :     0.053697  d :     0.393480
      dxz     :     0.072920
      dyz     :     0.093264
      dx2y2   :     0.077269
      dxy     :     0.096330
      f0      :     0.003275  f :     0.041423
      f+1     :     0.006957
      f-1     :     0.004430
      f+2     :     0.004285
      f-2     :     0.006574
      f+3     :     0.006549
      f-3     :     0.009353
 76 C s       :     2.759827  s :     2.759827
      pz      :     1.011834  p :     3.017756
      px      :     0.997835
      py      :     1.008087
      dz2     :     0.061835  d :     0.427434
      dxz     :     0.086621
      dyz     :     0.063553
      dx2y2   :     0.117662
      dxy     :     0.097763
      f0      :     0.006357  f :     0.045068
      f+1     :     0.003071
      f-1     :     0.003716
      f+2     :     0.006733
      f-2     :     0.006589
      f+3     :     0.008985
      f-3     :     0.009616
 77 C s       :     2.759899  s :     2.759899
      pz      :     1.015581  p :     3.028501
      px      :     1.016589
      py      :     0.996332
      dz2     :     0.044825  d :     0.421982
      dxz     :     0.078063
      dyz     :     0.110257
      dx2y2   :     0.088614
      dxy     :     0.100223
      f0      :     0.003303  f :     0.044811
      f+1     :     0.007194
      f-1     :     0.004894
      f+2     :     0.004358
      f-2     :     0.007392
      f+3     :     0.010422
      f-3     :     0.007247
 78 C s       :     2.774963  s :     2.774963
      pz      :     1.006020  p :     3.016063
      px      :     1.007339
      py      :     1.002704
      dz2     :     0.080023  d :     0.398730
      dxz     :     0.049417
      dyz     :     0.078794
      dx2y2   :     0.108335
      dxy     :     0.082161
      f0      :     0.005098  f :     0.041889
      f+1     :     0.003080
      f-1     :     0.005376
      f+2     :     0.007715
      f-2     :     0.004458
      f+3     :     0.009976
      f-3     :     0.006186
 79 C s       :     2.766982  s :     2.766982
      pz      :     1.012101  p :     3.031646
      px      :     1.008081
      py      :     1.011463
      dz2     :     0.088646  d :     0.408398
      dxz     :     0.057241
      dyz     :     0.067211
      dx2y2   :     0.090621
      dxy     :     0.104679
      f0      :     0.005430  f :     0.043154
      f+1     :     0.005129
      f-1     :     0.003837
      f+2     :     0.007004
      f-2     :     0.005228
      f+3     :     0.006798
      f-3     :     0.009730
 80 H s       :     0.809508  s :     0.809508
      pz      :     0.026290  p :     0.054863
      px      :     0.012050
      py      :     0.016522
 81 H s       :     0.816896  s :     0.816896
      pz      :     0.018901  p :     0.052303
      px      :     0.018383
      py      :     0.015019
 82 H s       :     0.816633  s :     0.816633
      pz      :     0.017195  p :     0.047956
      px      :     0.021374
      py      :     0.009387
 83 H s       :     0.816552  s :     0.816552
      pz      :     0.033997  p :     0.066665
      px      :     0.017112
      py      :     0.015555
 84 H s       :     0.816548  s :     0.816548
      pz      :     0.022390  p :     0.058533
      px      :     0.014873
      py      :     0.021270
 85 H s       :     0.822259  s :     0.822259
      pz      :     0.025150  p :     0.059538
      px      :     0.014864
      py      :     0.019524
 86 H s       :     0.820419  s :     0.820419
      pz      :     0.029263  p :     0.052735
      px      :     0.010547
      py      :     0.012924
 87 H s       :     0.825415  s :     0.825415
      pz      :     0.017644  p :     0.064626
      px      :     0.032166
      py      :     0.014816
 88 H s       :     0.817814  s :     0.817814
      pz      :     0.031266  p :     0.057549
      px      :     0.012306
      py      :     0.013978
 89 H s       :     0.821187  s :     0.821187
      pz      :     0.016020  p :     0.063919
      px      :     0.029358
      py      :     0.018542


                      *****************************
                      * 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      6.1254     6.0000    -0.1254     3.8885     3.8885     0.0000
  1 C      6.1494     6.0000    -0.1494     3.8824     3.8824     0.0000
  2 C      6.1765     6.0000    -0.1765     3.9075     3.9075    -0.0000
  3 C      6.1692     6.0000    -0.1692     3.9177     3.9177     0.0000
  4 C      6.1970     6.0000    -0.1970     3.8819     3.8819    -0.0000
  5 H      0.9061     1.0000     0.0939     0.9783     0.9783     0.0000
  6 H      0.9328     1.0000     0.0672     0.9739     0.9739     0.0000
  7 H      0.9096     1.0000     0.0904     0.9680     0.9680     0.0000
  8 H      0.9482     1.0000     0.0518     0.9855     0.9855     0.0000
  9 H      0.9182     1.0000     0.0818     0.9753     0.9753    -0.0000
 10 H      0.8987     1.0000     0.1013     0.9699     0.9699    -0.0000
 11 H      0.9117     1.0000     0.0883     0.9703     0.9703    -0.0000
 12 H      0.9134     1.0000     0.0866     0.9817     0.9817     0.0000
 13 H      0.9288     1.0000     0.0712     0.9663     0.9663     0.0000
 14 H      0.9135     1.0000     0.0865     0.9721     0.9721     0.0000
 15 C      6.1361     6.0000    -0.1361     3.8787     3.8787    -0.0000
 16 C      6.1744     6.0000    -0.1744     3.8988     3.8988     0.0000
 17 C      6.1334     6.0000    -0.1334     3.8854     3.8854     0.0000
 18 C      6.2167     6.0000    -0.2167     3.8672     3.8672     0.0000
 19 C      6.1997     6.0000    -0.1997     3.9182     3.9182     0.0000
 20 H      0.9421     1.0000     0.0579     0.9776     0.9776     0.0000
 21 H      0.9277     1.0000     0.0723     0.9832     0.9832    -0.0000
 22 H      0.8995     1.0000     0.1005     0.9650     0.9650     0.0000
 23 H      0.9063     1.0000     0.0937     0.9680     0.9680     0.0000
 24 H      0.9100     1.0000     0.0900     0.9692     0.9692     0.0000
 25 H      0.9009     1.0000     0.0991     0.9671     0.9671     0.0000
 26 H      0.9145     1.0000     0.0855     0.9704     0.9704    -0.0000
 27 H      0.9111     1.0000     0.0889     0.9711     0.9711     0.0000
 28 H      0.8926     1.0000     0.1074     0.9751     0.9751     0.0000
 29 H      0.9125     1.0000     0.0875     0.9788     0.9788     0.0000
 30 C      6.2331     6.0000    -0.2331     3.9133     3.9133    -0.0000
 31 C      6.1222     6.0000    -0.1222     3.8702     3.8702     0.0000
 32 C      6.1748     6.0000    -0.1748     3.9105     3.9105     0.0000
 33 C      6.1319     6.0000    -0.1319     3.8908     3.8908    -0.0000
 34 C      6.1368     6.0000    -0.1368     3.8747     3.8747    -0.0000
 35 H      0.9155     1.0000     0.0845     0.9728     0.9728    -0.0000
 36 H      0.9157     1.0000     0.0843     0.9718     0.9718    -0.0000
 37 H      0.9180     1.0000     0.0820     0.9723     0.9723     0.0000
 38 H      0.9273     1.0000     0.0727     0.9769     0.9769     0.0000
 39 H      0.9132     1.0000     0.0868     0.9825     0.9825     0.0000
 40 H      0.9263     1.0000     0.0737     0.9717     0.9717    -0.0000
 41 H      0.9063     1.0000     0.0937     0.9742     0.9742     0.0000
 42 H      0.9196     1.0000     0.0804     0.9785     0.9785     0.0000
 43 H      0.9104     1.0000     0.0896     0.9802     0.9802     0.0000
 44 H      0.9490     1.0000     0.0510     0.9910     0.9910     0.0000
 45 C      6.1116     6.0000    -0.1116     3.9043     3.9043     0.0000
 46 C      6.1739     6.0000    -0.1739     3.9044     3.9044     0.0000
 47 C      6.1464     6.0000    -0.1464     3.8354     3.8354     0.0000
 48 C      6.2034     6.0000    -0.2034     3.9154     3.9154     0.0000
 49 C      6.1331     6.0000    -0.1331     3.9039     3.9039    -0.0000
 50 H      0.9208     1.0000     0.0792     0.9854     0.9854     0.0000
 51 H      0.9357     1.0000     0.0643     0.9817     0.9817    -0.0000
 52 H      0.9288     1.0000     0.0712     0.9784     0.9784     0.0000
 53 H      0.9007     1.0000     0.0993     0.9686     0.9686     0.0000
 54 H      0.9264     1.0000     0.0736     0.9738     0.9738     0.0000
 55 H      0.9377     1.0000     0.0623     0.9868     0.9868    -0.0000
 56 H      0.9274     1.0000     0.0726     0.9773     0.9773    -0.0000
 57 H      0.9142     1.0000     0.0858     0.9728     0.9728     0.0000
 58 H      0.9221     1.0000     0.0779     0.9801     0.9801    -0.0000
 59 H      0.9233     1.0000     0.0767     0.9772     0.9772    -0.0000
 60 C      6.1270     6.0000    -0.1270     3.8856     3.8856    -0.0000
 61 C      6.1711     6.0000    -0.1711     3.9204     3.9204    -0.0000
 62 C      6.1661     6.0000    -0.1661     3.9095     3.9095    -0.0000
 63 C      6.1397     6.0000    -0.1397     3.8847     3.8847     0.0000
 64 C      6.1684     6.0000    -0.1684     3.9003     3.9003    -0.0000
 65 H      0.9155     1.0000     0.0845     0.9733     0.9733    -0.0000
 66 H      0.9355     1.0000     0.0645     0.9781     0.9781    -0.0000
 67 H      0.9222     1.0000     0.0778     0.9750     0.9750    -0.0000
 68 H      0.9146     1.0000     0.0854     0.9799     0.9799     0.0000
 69 H      0.9255     1.0000     0.0745     0.9744     0.9744    -0.0000
 70 H      0.9063     1.0000     0.0937     0.9752     0.9752    -0.0000
 71 H      0.9485     1.0000     0.0515     0.9846     0.9846     0.0000
 72 H      0.9138     1.0000     0.0862     0.9791     0.9791     0.0000
 73 H      0.9298     1.0000     0.0702     0.9810     0.9810    -0.0000
 74 H      0.9175     1.0000     0.0825     0.9792     0.9792    -0.0000
 75 C      6.0738     6.0000    -0.0738     3.8520     3.8520    -0.0000
 76 C      6.1626     6.0000    -0.1626     3.9320     3.9320    -0.0000
 77 C      6.1684     6.0000    -0.1684     3.8836     3.8836    -0.0000
 78 C      6.1716     6.0000    -0.1716     3.8945     3.8945    -0.0000
 79 C      6.1692     6.0000    -0.1692     3.8928     3.8928    -0.0000
 80 H      0.9875     1.0000     0.0125     1.0300     1.0300    -0.0000
 81 H      0.9226     1.0000     0.0774     0.9806     0.9806     0.0000
 82 H      0.9138     1.0000     0.0862     0.9692     0.9692    -0.0000
 83 H      0.9198     1.0000     0.0802     0.9800     0.9800    -0.0000
 84 H      0.9279     1.0000     0.0721     0.9782     0.9782     0.0000
 85 H      0.9112     1.0000     0.0888     0.9723     0.9723     0.0000
 86 H      0.9248     1.0000     0.0752     0.9732     0.9732    -0.0000
 87 H      0.9176     1.0000     0.0824     0.9811     0.9811    -0.0000
 88 H      0.9231     1.0000     0.0769     0.9737     0.9737    -0.0000
 89 H      0.9229     1.0000     0.0771     0.9848     0.9848    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9636 B(  0-C ,  4-C ) :   0.9731 B(  0-C ,  5-H ) :   0.9820 
B(  0-C ,  6-H ) :   1.0055 B(  1-C ,  2-C ) :   0.9647 B(  1-C ,  7-H ) :   0.9917 
B(  1-C ,  8-H ) :   0.9951 B(  2-C ,  3-C ) :   0.9896 B(  2-C ,  9-H ) :   0.9891 
B(  2-C , 10-H ) :   0.9817 B(  3-C ,  4-C ) :   0.9653 B(  3-C , 11-H ) :   0.9967 
B(  3-C , 12-H ) :   0.9927 B(  4-C , 13-H ) :   1.0031 B(  4-C , 14-H ) :   0.9881 
B( 15-C , 16-C ) :   0.9621 B( 15-C , 19-C ) :   0.9760 B( 15-C , 20-H ) :   0.9971 
B( 15-C , 21-H ) :   0.9906 B( 16-C , 17-C ) :   0.9794 B( 16-C , 22-H ) :   0.9924 
B( 16-C , 23-H ) :   0.9956 B( 17-C , 18-C ) :   0.9555 B( 17-C , 24-H ) :   0.9978 
B( 17-C , 25-H ) :   0.9883 B( 18-C , 19-C ) :   0.9744 B( 18-C , 26-H ) :   0.9947 
B( 18-C , 27-H ) :   0.9962 B( 19-C , 28-H ) :   0.9892 B( 19-C , 29-H ) :   0.9963 
B( 30-C , 31-C ) :   0.9686 B( 30-C , 34-C ) :   0.9681 B( 30-C , 35-H ) :   0.9962 
B( 30-C , 36-H ) :   0.9967 B( 31-C , 32-C ) :   0.9769 B( 31-C , 37-H ) :   0.9899 
B( 31-C , 38-H ) :   0.9940 B( 32-C , 33-C ) :   0.9666 B( 32-C , 39-H ) :   0.9947 
B( 32-C , 40-H ) :   0.9963 B( 33-C , 34-C ) :   0.9633 B( 33-C , 41-H ) :   0.9934 
B( 33-C , 42-H ) :   0.9953 B( 34-C , 43-H ) :   0.9931 B( 34-C , 44-H ) :   0.9872 
B( 45-C , 46-C ) :   0.9789 B( 45-C , 49-C ) :   0.9803 B( 45-C , 50-H ) :   0.9916 
B( 45-C , 51-H ) :   0.9883 B( 46-C , 47-C ) :   0.9464 B( 46-C , 52-H ) :   1.0031 
B( 46-C , 53-H ) :   0.9931 B( 47-C , 48-C ) :   0.9657 B( 47-C , 54-H ) :   0.9782 
B( 47-C , 55-H ) :   0.9979 B( 48-C , 49-C ) :   0.9783 B( 48-C , 56-H ) :   0.9981 
B( 48-C , 57-H ) :   0.9876 B( 49-C , 58-H ) :   0.9899 B( 49-C , 59-H ) :   0.9946 
B( 60-C , 61-C ) :   0.9746 B( 60-C , 64-C ) :   0.9729 B( 60-C , 65-H ) :   0.9911 
B( 60-C , 66-H ) :   0.9986 B( 61-C , 62-C ) :   0.9884 B( 61-C , 67-H ) :   0.9928 
B( 61-C , 68-H ) :   0.9851 B( 62-C , 63-C ) :   0.9663 B( 62-C , 69-H ) :   0.9945 
B( 62-C , 70-H ) :   0.9870 B( 63-C , 64-C ) :   0.9739 B( 63-C , 71-H ) :   0.9994 
B( 63-C , 72-H ) :   0.9843 B( 64-C , 73-H ) :   0.9986 B( 64-C , 74-H ) :   0.9830 
B( 75-C , 76-C ) :   0.9724 B( 75-C , 79-C ) :   0.9583 B( 75-C , 80-H ) :   0.9892 
B( 75-C , 81-H ) :   0.9899 B( 76-C , 77-C ) :   0.9759 B( 76-C , 82-H ) :   0.9937 
B( 76-C , 83-H ) :   0.9957 B( 77-C , 78-C ) :   0.9622 B( 77-C , 84-H ) :   0.9981 
B( 77-C , 85-H ) :   0.9868 B( 78-C , 79-C ) :   0.9714 B( 78-C , 86-H ) :   0.9990 
B( 78-C , 87-H ) :   0.9937 B( 79-C , 88-H ) :   0.9937 B( 79-C , 89-H ) :   0.9955 


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

Total SCF time: 0 days 0 hours 4 min 12 sec 

Total time                  ....     252.095 sec
Sum of individual times     ....     247.901 sec  ( 98.3%)

Fock matrix formation       ....     233.648 sec  ( 92.7%)
  Split-RI-J                ....      21.535 sec  (  9.2% of F)
  Chain of spheres X        ....     211.201 sec  ( 90.4% of F)
Diagonalization             ....       2.110 sec  (  0.8%)
Density matrix formation    ....       0.355 sec  (  0.1%)
Population analysis         ....       0.535 sec  (  0.2%)
Initial guess               ....       2.125 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.662 sec  (  0.7%)
SOSCF solution              ....       1.931 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 301.3 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 (    0.131 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.909 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 (    1.809 sec)
  Aux angular momentum 1               ... done (    2.781 sec)
  Aux angular momentum 2               ... done (    2.909 sec)
  Aux angular momentum 3               ... done (    1.907 sec)
  Aux angular momentum 4               ... done (    0.780 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.552 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 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     0.778 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.691 sec

  Phase 2 completed in     7.063 sec
RI-Integral transformation completed in    17.625 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 =  1253.810 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.074697469 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                  ...    24039
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4101.2 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6358e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4512e-02 (   9.6 sec)
     CP-SCF ITERATION   2:   7.7543e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.6085e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.9361e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   8.9690e-05 (   9.8 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                  ...   401039
Total number of batches                      ...     6313
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4456
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 :   -0.132662
   1 C :   -0.157411
   2 C :   -0.184322
   3 C :   -0.177276
   4 C :   -0.205677
   5 H :    0.097900
   6 H :    0.071257
   7 H :    0.094602
   8 H :    0.055077
   9 H :    0.085836
  10 H :    0.105281
  11 H :    0.092359
  12 H :    0.090415
  13 H :    0.075278
  14 H :    0.090410
  15 C :   -0.143147
  16 C :   -0.184693
  17 C :   -0.142866
  18 C :   -0.224828
  19 C :   -0.206724
  20 H :    0.061838
  21 H :    0.076889
  22 H :    0.104771
  23 H :    0.098201
  24 H :    0.094356
  25 H :    0.103485
  26 H :    0.089813
  27 H :    0.093018
  28 H :    0.110995
  29 H :    0.091490
  30 C :   -0.240629
  31 C :   -0.130626
  32 C :   -0.182520
  33 C :   -0.140355
  34 C :   -0.143453
  35 H :    0.088352
  36 H :    0.088063
  37 H :    0.085851
  38 H :    0.076754
  39 H :    0.090954
  40 H :    0.077377
  41 H :    0.097686
  42 H :    0.084093
  43 H :    0.093983
  44 H :    0.053886
  45 C :   -0.118792
  46 C :   -0.182930
  47 C :   -0.152678
  48 C :   -0.211204
  49 C :   -0.141440
  50 H :    0.083334
  51 H :    0.067999
  52 H :    0.075169
  53 H :    0.103386
  54 H :    0.076593
  55 H :    0.066503
  56 H :    0.076450
  57 H :    0.089771
  58 H :    0.082014
  59 H :    0.080680
  60 C :   -0.135340
  61 C :   -0.178536
  62 C :   -0.174227
  63 C :   -0.146730
  64 C :   -0.176110
  65 H :    0.088373
  66 H :    0.068506
  67 H :    0.081782
  68 H :    0.089152
  69 H :    0.078469
  70 H :    0.097435
  71 H :    0.055207
  72 H :    0.090037
  73 H :    0.074180
  74 H :    0.086502
  75 C :   -0.080691
  76 C :   -0.169978
  77 C :   -0.176344
  78 C :   -0.179337
  79 C :   -0.176863
  80 H :    0.015648
  81 H :    0.081591
  82 H :    0.090055
  83 H :    0.084071
  84 H :    0.075972
  85 H :    0.092502
  86 H :    0.079146
  87 H :    0.086212
  88 H :    0.081037
  89 H :    0.080341
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265619
   1 C :   -0.238544
   2 C :   -0.245462
   3 C :   -0.241106
   4 C :   -0.256929
   5 H :    0.120501
   6 H :    0.136265
   7 H :    0.125624
   8 H :    0.117182
   9 H :    0.130714
  10 H :    0.129739
  11 H :    0.122337
  12 H :    0.114451
  13 H :    0.126043
  14 H :    0.115051
  15 C :   -0.233683
  16 C :   -0.264753
  17 C :   -0.232475
  18 C :   -0.226606
  19 C :   -0.223373
  20 H :    0.113400
  21 H :    0.134816
  22 H :    0.126059
  23 H :    0.118338
  24 H :    0.116960
  25 H :    0.105539
  26 H :    0.113564
  27 H :    0.112537
  28 H :    0.112319
  29 H :    0.117318
  30 C :   -0.254166
  31 C :   -0.260694
  32 C :   -0.251273
  33 C :   -0.228247
  34 C :   -0.240371
  35 H :    0.122576
  36 H :    0.128391
  37 H :    0.125024
  38 H :    0.126492
  39 H :    0.118223
  40 H :    0.122286
  41 H :    0.121906
  42 H :    0.126209
  43 H :    0.127660
  44 H :    0.115921
  45 C :   -0.243111
  46 C :   -0.239054
  47 C :   -0.234647
  48 C :   -0.245054
  49 C :   -0.250621
  50 H :    0.124398
  51 H :    0.122629
  52 H :    0.120028
  53 H :    0.120277
  54 H :    0.114313
  55 H :    0.119670
  56 H :    0.121959
  57 H :    0.123001
  58 H :    0.122547
  59 H :    0.127954
  60 C :   -0.258549
  61 C :   -0.239669
  62 C :   -0.247673
  63 C :   -0.239234
  64 C :   -0.251092
  65 H :    0.120105
  66 H :    0.122104
  67 H :    0.127129
  68 H :    0.127097
  69 H :    0.129101
  70 H :    0.120233
  71 H :    0.120872
  72 H :    0.120997
  73 H :    0.123823
  74 H :    0.124563
  75 C :   -0.239162
  76 C :   -0.252984
  77 C :   -0.258227
  78 C :   -0.235353
  79 C :   -0.253273
  80 H :    0.137446
  81 H :    0.132551
  82 H :    0.137022
  83 H :    0.118440
  84 H :    0.126459
  85 H :    0.119909
  86 H :    0.128474
  87 H :    0.111679
  88 H :    0.126277
  89 H :    0.116501

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.741373  s :     2.741373
      pz      :     1.000215  p :     3.001252
      px      :     0.991709
      py      :     1.009328
      dz2     :     0.072870  d :     0.467714
      dxz     :     0.096664
      dyz     :     0.115758
      dx2y2   :     0.116453
      dxy     :     0.065970
      f0      :     0.007336  f :     0.055279
      f+1     :     0.006062
      f-1     :     0.009552
      f+2     :     0.008661
      f-2     :     0.007623
      f+3     :     0.009235
      f-3     :     0.006810
  1 C s       :     2.765940  s :     2.765940
      pz      :     1.009668  p :     2.994434
      px      :     0.991984
      py      :     0.992783
      dz2     :     0.101557  d :     0.430774
      dxz     :     0.085730
      dyz     :     0.051750
      dx2y2   :     0.111287
      dxy     :     0.080450
      f0      :     0.004263  f :     0.047395
      f+1     :     0.007900
      f-1     :     0.006200
      f+2     :     0.005721
      f-2     :     0.009157
      f+3     :     0.006815
      f-3     :     0.007338
  2 C s       :     2.776428  s :     2.776428
      pz      :     1.005871  p :     3.000485
      px      :     0.991531
      py      :     1.003084
      dz2     :     0.073818  d :     0.421237
      dxz     :     0.095087
      dyz     :     0.091618
      dx2y2   :     0.052964
      dxy     :     0.107749
      f0      :     0.007462  f :     0.047311
      f+1     :     0.007091
      f-1     :     0.005931
      f+2     :     0.006221
      f-2     :     0.007381
      f+3     :     0.006564
      f-3     :     0.006661
  3 C s       :     2.761685  s :     2.761685
      pz      :     1.013542  p :     3.008377
      px      :     0.979045
      py      :     1.015790
      dz2     :     0.111978  d :     0.423887
      dxz     :     0.088215
      dyz     :     0.052186
      dx2y2   :     0.104943
      dxy     :     0.066564
      f0      :     0.005990  f :     0.047157
      f+1     :     0.006907
      f-1     :     0.007475
      f+2     :     0.007164
      f-2     :     0.005799
      f+3     :     0.005464
      f-3     :     0.008359
  4 C s       :     2.761545  s :     2.761545
      pz      :     0.997273  p :     2.985862
      px      :     0.968807
      py      :     1.019782
      dz2     :     0.117326  d :     0.459621
      dxz     :     0.072854
      dyz     :     0.057425
      dx2y2   :     0.095856
      dxy     :     0.116160
      f0      :     0.006198  f :     0.049902
      f+1     :     0.005440
      f-1     :     0.007705
      f+2     :     0.007835
      f-2     :     0.005841
      f+3     :     0.009675
      f-3     :     0.007209
  5 H s       :     0.809763  s :     0.809763
      pz      :     0.020111  p :     0.069736
      px      :     0.033814
      py      :     0.015811
  6 H s       :     0.803141  s :     0.803141
      pz      :     0.023880  p :     0.060594
      px      :     0.012832
      py      :     0.023882
  7 H s       :     0.813767  s :     0.813767
      pz      :     0.013194  p :     0.060609
      px      :     0.012356
      py      :     0.035060
  8 H s       :     0.812554  s :     0.812554
      pz      :     0.035022  p :     0.070264
      px      :     0.016810
      py      :     0.018432
  9 H s       :     0.806322  s :     0.806322
      pz      :     0.016873  p :     0.062964
      px      :     0.021327
      py      :     0.024764
 10 H s       :     0.812928  s :     0.812928
      pz      :     0.024233  p :     0.057334
      px      :     0.015799
      py      :     0.017302
 11 H s       :     0.811103  s :     0.811103
      pz      :     0.033380  p :     0.066560
      px      :     0.016640
      py      :     0.016539
 12 H s       :     0.814946  s :     0.814946
      pz      :     0.015731  p :     0.070603
      px      :     0.016615
      py      :     0.038257
 13 H s       :     0.815506  s :     0.815506
      pz      :     0.031830  p :     0.058451
      px      :     0.013738
      py      :     0.012883
 14 H s       :     0.816692  s :     0.816692
      pz      :     0.016887  p :     0.068257
      px      :     0.021937
      py      :     0.029433
 15 C s       :     2.781558  s :     2.781558
      pz      :     1.003467  p :     3.000606
      px      :     0.984769
      py      :     1.012369
      dz2     :     0.082965  d :     0.407631
      dxz     :     0.099719
      dyz     :     0.051217
      dx2y2   :     0.101071
      dxy     :     0.072659
      f0      :     0.004771  f :     0.043889
      f+1     :     0.007998
      f-1     :     0.004913
      f+2     :     0.006831
      f-2     :     0.006080
      f+3     :     0.005924
      f-3     :     0.007371
 16 C s       :     2.761841  s :     2.761841
      pz      :     1.007991  p :     3.011715
      px      :     0.990677
      py      :     1.013047
      dz2     :     0.070838  d :     0.442956
      dxz     :     0.105305
      dyz     :     0.096917
      dx2y2   :     0.064528
      dxy     :     0.105368
      f0      :     0.008130  f :     0.048240
      f+1     :     0.006375
      f-1     :     0.005900
      f+2     :     0.007234
      f-2     :     0.007450
      f+3     :     0.005754
      f-3     :     0.007398
 17 C s       :     2.767078  s :     2.767078
      pz      :     1.017961  p :     3.015950
      px      :     0.982612
      py      :     1.015376
      dz2     :     0.107682  d :     0.404935
      dxz     :     0.078400
      dyz     :     0.041107
      dx2y2   :     0.094707
      dxy     :     0.083039
      f0      :     0.004637  f :     0.044513
      f+1     :     0.006973
      f-1     :     0.005313
      f+2     :     0.007867
      f-2     :     0.006704
      f+3     :     0.007362
      f-3     :     0.005657
 18 C s       :     2.783366  s :     2.783366
      pz      :     1.001876  p :     3.010884
      px      :     0.997790
      py      :     1.011218
      dz2     :     0.074795  d :     0.390649
      dxz     :     0.103303
      dyz     :     0.066604
      dx2y2   :     0.081103
      dxy     :     0.064843
      f0      :     0.006120  f :     0.041707
      f+1     :     0.007171
      f-1     :     0.004811
      f+2     :     0.005426
      f-2     :     0.007354
      f+3     :     0.005035
      f-3     :     0.005791
 19 C s       :     2.775358  s :     2.775358
      pz      :     1.010667  p :     3.018706
      px      :     0.990769
      py      :     1.017270
      dz2     :     0.099038  d :     0.387763
      dxz     :     0.056287
      dyz     :     0.074450
      dx2y2   :     0.059881
      dxy     :     0.098107
      f0      :     0.005582  f :     0.041547
      f+1     :     0.006139
      f-1     :     0.006726
      f+2     :     0.005907
      f-2     :     0.005349
      f+3     :     0.006104
      f-3     :     0.005739
 20 H s       :     0.817497  s :     0.817497
      pz      :     0.017679  p :     0.069103
      px      :     0.015253
      py      :     0.036172
 21 H s       :     0.807161  s :     0.807161
      pz      :     0.028099  p :     0.058022
      px      :     0.018219
      py      :     0.011704
 22 H s       :     0.810952  s :     0.810952
      pz      :     0.018477  p :     0.062989
      px      :     0.025904
      py      :     0.018609
 23 H s       :     0.815319  s :     0.815319
      pz      :     0.022163  p :     0.066342
      px      :     0.019890
      py      :     0.024290
 24 H s       :     0.815507  s :     0.815507
      pz      :     0.015278  p :     0.067533
      px      :     0.017649
      py      :     0.034606
 25 H s       :     0.819436  s :     0.819436
      pz      :     0.038730  p :     0.075024
      px      :     0.018426
      py      :     0.017869
 26 H s       :     0.819434  s :     0.819434
      pz      :     0.014719  p :     0.067002
      px      :     0.016387
      py      :     0.035897
 27 H s       :     0.816769  s :     0.816769
      pz      :     0.026818  p :     0.070694
      px      :     0.025370
      py      :     0.018507
 28 H s       :     0.816133  s :     0.816133
      pz      :     0.035654  p :     0.071548
      px      :     0.016190
      py      :     0.019705
 29 H s       :     0.811677  s :     0.811677
      pz      :     0.016803  p :     0.071005
      px      :     0.028398
      py      :     0.025803
 30 C s       :     2.776313  s :     2.776313
      pz      :     0.993146  p :     2.994738
      px      :     1.007901
      py      :     0.993691
      dz2     :     0.091048  d :     0.435772
      dxz     :     0.048531
      dyz     :     0.116022
      dx2y2   :     0.103317
      dxy     :     0.076854
      f0      :     0.005940  f :     0.047343
      f+1     :     0.006105
      f-1     :     0.008052
      f+2     :     0.005836
      f-2     :     0.008512
      f+3     :     0.007722
      f-3     :     0.005175
 31 C s       :     2.764802  s :     2.764802
      pz      :     1.003166  p :     2.991820
      px      :     0.998718
      py      :     0.989936
      dz2     :     0.105508  d :     0.453361
      dxz     :     0.084356
      dyz     :     0.106141
      dx2y2   :     0.040407
      dxy     :     0.116949
      f0      :     0.010478  f :     0.050712
      f+1     :     0.005096
      f-1     :     0.008264
      f+2     :     0.010062
      f-2     :     0.007270
      f+3     :     0.003444
      f-3     :     0.006096
 32 C s       :     2.763104  s :     2.763104
      pz      :     0.991473  p :     3.005366
      px      :     1.017924
      py      :     0.995970
      dz2     :     0.069235  d :     0.434674
      dxz     :     0.114789
      dyz     :     0.101255
      dx2y2   :     0.078868
      dxy     :     0.070527
      f0      :     0.007139  f :     0.048129
      f+1     :     0.004552
      f-1     :     0.010362
      f+2     :     0.007928
      f-2     :     0.007004
      f+3     :     0.005200
      f-3     :     0.005943
 33 C s       :     2.782502  s :     2.782502
      pz      :     0.988466  p :     2.993716
      px      :     1.017937
      py      :     0.987314
      dz2     :     0.086439  d :     0.408639
      dxz     :     0.065185
      dyz     :     0.116082
      dx2y2   :     0.085562
      dxy     :     0.055370
      f0      :     0.007764  f :     0.043390
      f+1     :     0.005607
      f-1     :     0.007746
      f+2     :     0.004973
      f-2     :     0.007648
      f+3     :     0.005565
      f-3     :     0.004088
 34 C s       :     2.772282  s :     2.772282
      pz      :     0.996736  p :     3.014454
      px      :     1.015751
      py      :     1.001968
      dz2     :     0.094512  d :     0.407921
      dxz     :     0.084183
      dyz     :     0.073330
      dx2y2   :     0.061894
      dxy     :     0.094001
      f0      :     0.006960  f :     0.045714
      f+1     :     0.006333
      f-1     :     0.008405
      f+2     :     0.008192
      f-2     :     0.003456
      f+3     :     0.004716
      f-3     :     0.007651
 35 H s       :     0.814064  s :     0.814064
      pz      :     0.014257  p :     0.063361
      px      :     0.035399
      py      :     0.013704
 36 H s       :     0.813810  s :     0.813810
      pz      :     0.026274  p :     0.057800
      px      :     0.015248
      py      :     0.016277
 37 H s       :     0.814683  s :     0.814683
      pz      :     0.014139  p :     0.060294
      px      :     0.025558
      py      :     0.020597
 38 H s       :     0.811182  s :     0.811182
      pz      :     0.016287  p :     0.062326
      px      :     0.026115
      py      :     0.019925
 39 H s       :     0.812172  s :     0.812172
      pz      :     0.020427  p :     0.069605
      px      :     0.030383
      py      :     0.018795
 40 H s       :     0.815936  s :     0.815936
      pz      :     0.024694  p :     0.061778
      px      :     0.024795
      py      :     0.012288
 41 H s       :     0.811721  s :     0.811721
      pz      :     0.015243  p :     0.066373
      px      :     0.035844
      py      :     0.015285
 42 H s       :     0.814449  s :     0.814449
      pz      :     0.020446  p :     0.059342
      px      :     0.014950
      py      :     0.023947
 43 H s       :     0.806771  s :     0.806771
      pz      :     0.027801  p :     0.065569
      px      :     0.022941
      py      :     0.014826
 44 H s       :     0.817113  s :     0.817113
      pz      :     0.014268  p :     0.066967
      px      :     0.029087
      py      :     0.023612
 45 C s       :     2.759095  s :     2.759095
      pz      :     1.001740  p :     3.000001
      px      :     1.005539
      py      :     0.992723
      dz2     :     0.103058  d :     0.433833
      dxz     :     0.074689
      dyz     :     0.058500
      dx2y2   :     0.079498
      dxy     :     0.118088
      f0      :     0.005546  f :     0.050181
      f+1     :     0.008672
      f-1     :     0.004514
      f+2     :     0.007153
      f-2     :     0.008055
      f+3     :     0.006906
      f-3     :     0.009335
 46 C s       :     2.764131  s :     2.764131
      pz      :     0.995030  p :     2.994623
      px      :     1.002872
      py      :     0.996721
      dz2     :     0.083651  d :     0.433673
      dxz     :     0.054766
      dyz     :     0.126227
      dx2y2   :     0.106756
      dxy     :     0.062273
      f0      :     0.006861  f :     0.046627
      f+1     :     0.006951
      f-1     :     0.006462
      f+2     :     0.005984
      f-2     :     0.006909
      f+3     :     0.006696
      f-3     :     0.006766
 47 C s       :     2.766814  s :     2.766814
      pz      :     1.001065  p :     3.011674
      px      :     1.007614
      py      :     1.002995
      dz2     :     0.088035  d :     0.409703
      dxz     :     0.106328
      dyz     :     0.061921
      dx2y2   :     0.088991
      dxy     :     0.064427
      f0      :     0.007683  f :     0.046456
      f+1     :     0.006146
      f-1     :     0.008375
      f+2     :     0.005985
      f-2     :     0.005642
      f+3     :     0.007599
      f-3     :     0.005027
 48 C s       :     2.775917  s :     2.775917
      pz      :     0.996438  p :     2.992029
      px      :     0.996198
      py      :     0.999392
      dz2     :     0.093226  d :     0.429852
      dxz     :     0.065113
      dyz     :     0.089940
      dx2y2   :     0.078956
      dxy     :     0.102617
      f0      :     0.004280  f :     0.047256
      f+1     :     0.006506
      f-1     :     0.008470
      f+2     :     0.007307
      f-2     :     0.007023
      f+3     :     0.005843
      f-3     :     0.007828
 49 C s       :     2.760755  s :     2.760755
      pz      :     0.995748  p :     2.994766
      px      :     1.001797
      py      :     0.997221
      dz2     :     0.072327  d :     0.445138
      dxz     :     0.111455
      dyz     :     0.108209
      dx2y2   :     0.087450
      dxy     :     0.065698
      f0      :     0.009018  f :     0.049962
      f+1     :     0.007106
      f-1     :     0.005722
      f+2     :     0.007506
      f-2     :     0.008776
      f+3     :     0.005283
      f-3     :     0.006551
 50 H s       :     0.807991  s :     0.807991
      pz      :     0.034773  p :     0.067611
      px      :     0.017785
      py      :     0.015053
 51 H s       :     0.813194  s :     0.813194
      pz      :     0.015061  p :     0.064177
      px      :     0.024523
      py      :     0.024593
 52 H s       :     0.814608  s :     0.814608
      pz      :     0.014617  p :     0.065364
      px      :     0.035903
      py      :     0.014844
 53 H s       :     0.810564  s :     0.810564
      pz      :     0.025644  p :     0.069159
      px      :     0.017387
      py      :     0.026128
 54 H s       :     0.817634  s :     0.817634
      pz      :     0.025922  p :     0.068054
      px      :     0.027360
      py      :     0.014772
 55 H s       :     0.811697  s :     0.811697
      pz      :     0.015898  p :     0.068633
      px      :     0.018727
      py      :     0.034008
 56 H s       :     0.815508  s :     0.815508
      pz      :     0.030104  p :     0.062533
      px      :     0.014488
      py      :     0.017941
 57 H s       :     0.815819  s :     0.815819
      pz      :     0.013195  p :     0.061180
      px      :     0.028899
      py      :     0.019087
 58 H s       :     0.810879  s :     0.810879
      pz      :     0.021913  p :     0.066575
      px      :     0.014703
      py      :     0.029958
 59 H s       :     0.807850  s :     0.807850
      pz      :     0.021307  p :     0.064196
      px      :     0.027524
      py      :     0.015364
 60 C s       :     2.756726  s :     2.756726
      pz      :     0.996305  p :     2.998257
      px      :     1.008167
      py      :     0.993785
      dz2     :     0.120720  d :     0.453056
      dxz     :     0.052985
      dyz     :     0.060048
      dx2y2   :     0.094862
      dxy     :     0.124442
      f0      :     0.006337  f :     0.050509
      f+1     :     0.006385
      f-1     :     0.005792
      f+2     :     0.008937
      f-2     :     0.006053
      f+3     :     0.008603
      f-3     :     0.008404
 61 C s       :     2.783321  s :     2.783321
      pz      :     0.999298  p :     2.989875
      px      :     0.993156
      py      :     0.997421
      dz2     :     0.089416  d :     0.420133
      dxz     :     0.066940
      dyz     :     0.111375
      dx2y2   :     0.087545
      dxy     :     0.064857
      f0      :     0.007302  f :     0.046339
      f+1     :     0.005884
      f-1     :     0.008051
      f+2     :     0.005239
      f-2     :     0.008681
      f+3     :     0.006862
      f-3     :     0.004320
 62 C s       :     2.775488  s :     2.775488
      pz      :     1.003308  p :     2.999384
      px      :     1.003044
      py      :     0.993032
      dz2     :     0.092945  d :     0.425530
      dxz     :     0.104723
      dyz     :     0.059334
      dx2y2   :     0.072060
      dxy     :     0.096468
      f0      :     0.006782  f :     0.047272
      f+1     :     0.007054
      f-1     :     0.007618
      f+2     :     0.006211
      f-2     :     0.006529
      f+3     :     0.007632
      f-3     :     0.005445
 63 C s       :     2.767575  s :     2.767575
      pz      :     0.997393  p :     3.001693
      px      :     0.999786
      py      :     1.004514
      dz2     :     0.096009  d :     0.423124
      dxz     :     0.051152
      dyz     :     0.107666
      dx2y2   :     0.094333
      dxy     :     0.073964
      f0      :     0.006565  f :     0.046842
      f+1     :     0.007387
      f-1     :     0.007448
      f+2     :     0.005103
      f-2     :     0.007172
      f+3     :     0.004929
      f-3     :     0.008238
 64 C s       :     2.757596  s :     2.757596
      pz      :     0.994196  p :     3.002378
      px      :     1.012915
      py      :     0.995267
      dz2     :     0.090718  d :     0.440565
      dxz     :     0.118889
      dyz     :     0.059707
      dx2y2   :     0.114240
      dxy     :     0.057010
      f0      :     0.006767  f :     0.050554
      f+1     :     0.007702
      f-1     :     0.007750
      f+2     :     0.006551
      f-2     :     0.007874
      f+3     :     0.006581
      f-3     :     0.007329
 65 H s       :     0.815090  s :     0.815090
      pz      :     0.015045  p :     0.064804
      px      :     0.027526
      py      :     0.022233
 66 H s       :     0.809920  s :     0.809920
      pz      :     0.036004  p :     0.067976
      px      :     0.016188
      py      :     0.015784
 67 H s       :     0.811157  s :     0.811157
      pz      :     0.022761  p :     0.061713
      px      :     0.016608
      py      :     0.022344
 68 H s       :     0.814710  s :     0.814710
      pz      :     0.011920  p :     0.058193
      px      :     0.033966
      py      :     0.012307
 69 H s       :     0.812445  s :     0.812445
      pz      :     0.012123  p :     0.058454
      px      :     0.019029
      py      :     0.027303
 70 H s       :     0.814826  s :     0.814826
      pz      :     0.028807  p :     0.064942
      px      :     0.022483
      py      :     0.013651
 71 H s       :     0.813323  s :     0.813323
      pz      :     0.015021  p :     0.065805
      px      :     0.034652
      py      :     0.016132
 72 H s       :     0.812747  s :     0.812747
      pz      :     0.030336  p :     0.066256
      px      :     0.014760
      py      :     0.021160
 73 H s       :     0.809992  s :     0.809992
      pz      :     0.023325  p :     0.066186
      px      :     0.027710
      py      :     0.015151
 74 H s       :     0.810094  s :     0.810094
      pz      :     0.014137  p :     0.065343
      px      :     0.015149
      py      :     0.036057
 75 C s       :     2.780151  s :     2.780151
      pz      :     1.001918  p :     2.992442
      px      :     1.001041
      py      :     0.989483
      dz2     :     0.059203  d :     0.419333
      dxz     :     0.078514
      dyz     :     0.097968
      dx2y2   :     0.082699
      dxy     :     0.100948
      f0      :     0.004044  f :     0.047235
      f+1     :     0.007676
      f-1     :     0.005307
      f+2     :     0.005230
      f-2     :     0.007425
      f+3     :     0.007454
      f-3     :     0.010100
 76 C s       :     2.758030  s :     2.758030
      pz      :     1.004399  p :     2.991690
      px      :     0.989469
      py      :     0.997821
      dz2     :     0.067704  d :     0.452250
      dxz     :     0.091584
      dyz     :     0.068430
      dx2y2   :     0.121601
      dxy     :     0.102931
      f0      :     0.007188  f :     0.051015
      f+1     :     0.003952
      f-1     :     0.004543
      f+2     :     0.007437
      f-2     :     0.007358
      f+3     :     0.010005
      f-3     :     0.010532
 77 C s       :     2.758105  s :     2.758105
      pz      :     1.007862  p :     3.002284
      px      :     1.006775
      py      :     0.987647
      dz2     :     0.050373  d :     0.447095
      dxz     :     0.083075
      dyz     :     0.115083
      dx2y2   :     0.092945
      dxy     :     0.105619
      f0      :     0.004073  f :     0.050743
      f+1     :     0.007895
      f-1     :     0.005749
      f+2     :     0.005152
      f-2     :     0.008470
      f+3     :     0.011234
      f-3     :     0.008171
 78 C s       :     2.773216  s :     2.773216
      pz      :     0.998554  p :     2.990355
      px      :     0.998944
      py      :     0.992857
      dz2     :     0.085223  d :     0.424123
      dxz     :     0.055246
      dyz     :     0.083451
      dx2y2   :     0.113163
      dxy     :     0.087041
      f0      :     0.005971  f :     0.047658
      f+1     :     0.003805
      f-1     :     0.006221
      f+2     :     0.008484
      f-2     :     0.005227
      f+3     :     0.010804
      f-3     :     0.007145
 79 C s       :     2.765228  s :     2.765228
      pz      :     1.004170  p :     3.005042
      px      :     0.999003
      py      :     1.001869
      dz2     :     0.093802  d :     0.433987
      dxz     :     0.063110
      dyz     :     0.072045
      dx2y2   :     0.096165
      dxy     :     0.108866
      f0      :     0.006338  f :     0.049016
      f+1     :     0.005921
      f-1     :     0.004644
      f+2     :     0.007868
      f-2     :     0.005927
      f+3     :     0.007686
      f-3     :     0.010631
 80 H s       :     0.802009  s :     0.802009
      pz      :     0.028658  p :     0.060546
      px      :     0.013520
      py      :     0.018368
 81 H s       :     0.809497  s :     0.809497
      pz      :     0.020759  p :     0.057952
      px      :     0.020351
      py      :     0.016843
 82 H s       :     0.809417  s :     0.809417
      pz      :     0.019042  p :     0.053561
      px      :     0.023698
      py      :     0.010821
 83 H s       :     0.809265  s :     0.809265
      pz      :     0.036694  p :     0.072295
      px      :     0.018654
      py      :     0.016947
 84 H s       :     0.809265  s :     0.809265
      pz      :     0.024351  p :     0.064276
      px      :     0.016437
      py      :     0.023488
 85 H s       :     0.815005  s :     0.815005
      pz      :     0.027315  p :     0.065087
      px      :     0.016365
      py      :     0.021407
 86 H s       :     0.813072  s :     0.813072
      pz      :     0.032041  p :     0.058454
      px      :     0.011931
      py      :     0.014483
 87 H s       :     0.818070  s :     0.818070
      pz      :     0.019206  p :     0.070251
      px      :     0.034839
      py      :     0.016206
 88 H s       :     0.810427  s :     0.810427
      pz      :     0.034095  p :     0.063296
      px      :     0.013730
      py      :     0.015471
 89 H s       :     0.813873  s :     0.813873
      pz      :     0.017565  p :     0.069626
      px      :     0.031830
      py      :     0.020231


                      *****************************
                      * 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      6.1327     6.0000    -0.1327     3.9937     3.6870     0.3067
  1 C      6.1574     6.0000    -0.1574     3.9921     3.6689     0.3232
  2 C      6.1843     6.0000    -0.1843     4.0179     3.6940     0.3239
  3 C      6.1773     6.0000    -0.1773     4.0268     3.7086     0.3181
  4 C      6.2057     6.0000    -0.2057     3.9959     3.6691     0.3268
  5 H      0.9021     1.0000     0.0979     0.9871     0.9388     0.0483
  6 H      0.9287     1.0000     0.0713     0.9839     0.9304     0.0535
  7 H      0.9054     1.0000     0.0946     0.9771     0.9246     0.0525
  8 H      0.9449     1.0000     0.0551     0.9971     0.9427     0.0545
  9 H      0.9142     1.0000     0.0858     0.9847     0.9320     0.0527
 10 H      0.8947     1.0000     0.1053     0.9786     0.9256     0.0530
 11 H      0.9076     1.0000     0.0924     0.9793     0.9288     0.0505
 12 H      0.9096     1.0000     0.0904     0.9908     0.9410     0.0498
 13 H      0.9247     1.0000     0.0753     0.9762     0.9203     0.0559
 14 H      0.9096     1.0000     0.0904     0.9815     0.9300     0.0515
 15 C      6.1431     6.0000    -0.1431     3.9888     3.6606     0.3282
 16 C      6.1847     6.0000    -0.1847     4.0153     3.6886     0.3267
 17 C      6.1429     6.0000    -0.1429     3.9979     3.6743     0.3236
 18 C      6.2248     6.0000    -0.2248     3.9852     3.6500     0.3352
 19 C      6.2067     6.0000    -0.2067     4.0303     3.7045     0.3257
 20 H      0.9382     1.0000     0.0618     0.9888     0.9347     0.0541
 21 H      0.9231     1.0000     0.0769     0.9926     0.9376     0.0551
 22 H      0.8952     1.0000     0.1048     0.9735     0.9220     0.0515
 23 H      0.9018     1.0000     0.0982     0.9764     0.9256     0.0508
 24 H      0.9056     1.0000     0.0944     0.9780     0.9278     0.0503
 25 H      0.8965     1.0000     0.1035     0.9755     0.9282     0.0474
 26 H      0.9102     1.0000     0.0898     0.9796     0.9278     0.0519
 27 H      0.9070     1.0000     0.0930     0.9805     0.9299     0.0506
 28 H      0.8890     1.0000     0.1110     0.9840     0.9345     0.0495
 29 H      0.9085     1.0000     0.0915     0.9879     0.9376     0.0503
 30 C      6.2406     6.0000    -0.2406     4.0262     3.6985     0.3277
 31 C      6.1306     6.0000    -0.1306     3.9776     3.6609     0.3167
 32 C      6.1825     6.0000    -0.1825     4.0201     3.7007     0.3194
 33 C      6.1404     6.0000    -0.1404     4.0013     3.6748     0.3265
 34 C      6.1435     6.0000    -0.1435     3.9820     3.6617     0.3203
 35 H      0.9116     1.0000     0.0884     0.9821     0.9290     0.0531
 36 H      0.9119     1.0000     0.0881     0.9813     0.9260     0.0553
 37 H      0.9141     1.0000     0.0859     0.9818     0.9292     0.0526
 38 H      0.9232     1.0000     0.0768     0.9864     0.9335     0.0529
 39 H      0.9090     1.0000     0.0910     0.9913     0.9418     0.0496
 40 H      0.9226     1.0000     0.0774     0.9817     0.9274     0.0544
 41 H      0.9023     1.0000     0.0977     0.9832     0.9322     0.0510
 42 H      0.9159     1.0000     0.0841     0.9883     0.9328     0.0555
 43 H      0.9060     1.0000     0.0940     0.9887     0.9385     0.0503
 44 H      0.9461     1.0000     0.0539     1.0034     0.9477     0.0557
 45 C      6.1188     6.0000    -0.1188     4.0074     3.6963     0.3111
 46 C      6.1829     6.0000    -0.1829     4.0178     3.6927     0.3251
 47 C      6.1527     6.0000    -0.1527     3.9446     3.6239     0.3208
 48 C      6.2112     6.0000    -0.2112     4.0264     3.7001     0.3263
 49 C      6.1414     6.0000    -0.1414     4.0109     3.6963     0.3145
 50 H      0.9167     1.0000     0.0833     0.9945     0.9447     0.0498
 51 H      0.9320     1.0000     0.0680     0.9920     0.9391     0.0529
 52 H      0.9248     1.0000     0.0752     0.9882     0.9347     0.0536
 53 H      0.8966     1.0000     0.1034     0.9774     0.9278     0.0496
 54 H      0.9234     1.0000     0.0766     0.9857     0.9314     0.0543
 55 H      0.9335     1.0000     0.0665     0.9968     0.9451     0.0517
 56 H      0.9235     1.0000     0.0765     0.9872     0.9331     0.0541
 57 H      0.9102     1.0000     0.0898     0.9820     0.9292     0.0528
 58 H      0.9180     1.0000     0.0820     0.9894     0.9388     0.0506
 59 H      0.9193     1.0000     0.0807     0.9868     0.9352     0.0515
 60 C      6.1353     6.0000    -0.1353     3.9931     3.6795     0.3135
 61 C      6.1785     6.0000    -0.1785     4.0277     3.7063     0.3214
 62 C      6.1742     6.0000    -0.1742     4.0185     3.6976     0.3209
 63 C      6.1467     6.0000    -0.1467     3.9912     3.6732     0.3180
 64 C      6.1761     6.0000    -0.1761     4.0089     3.6925     0.3164
 65 H      0.9116     1.0000     0.0884     0.9828     0.9321     0.0507
 66 H      0.9315     1.0000     0.0685     0.9880     0.9363     0.0517
 67 H      0.9182     1.0000     0.0818     0.9844     0.9317     0.0527
 68 H      0.9108     1.0000     0.0892     0.9892     0.9358     0.0534
 69 H      0.9215     1.0000     0.0785     0.9840     0.9294     0.0545
 70 H      0.9026     1.0000     0.0974     0.9842     0.9337     0.0505
 71 H      0.9448     1.0000     0.0552     0.9955     0.9410     0.0545
 72 H      0.9100     1.0000     0.0900     0.9883     0.9375     0.0509
 73 H      0.9258     1.0000     0.0742     0.9904     0.9390     0.0514
 74 H      0.9135     1.0000     0.0865     0.9884     0.9373     0.0511
 75 C      6.0807     6.0000    -0.0807     3.9560     3.6346     0.3214
 76 C      6.1700     6.0000    -0.1700     4.0378     3.7243     0.3134
 77 C      6.1763     6.0000    -0.1763     3.9924     3.6764     0.3160
 78 C      6.1793     6.0000    -0.1793     4.0029     3.6816     0.3213
 79 C      6.1769     6.0000    -0.1769     4.0018     3.6814     0.3205
 80 H      0.9844     1.0000     0.0156     1.0428     0.9834     0.0594
 81 H      0.9184     1.0000     0.0816     0.9898     0.9356     0.0542
 82 H      0.9099     1.0000     0.0901     0.9785     0.9235     0.0550
 83 H      0.9159     1.0000     0.0841     0.9892     0.9399     0.0493
 84 H      0.9240     1.0000     0.0760     0.9877     0.9352     0.0525
 85 H      0.9075     1.0000     0.0925     0.9815     0.9305     0.0511
 86 H      0.9209     1.0000     0.0791     0.9829     0.9286     0.0543
 87 H      0.9138     1.0000     0.0862     0.9905     0.9407     0.0498
 88 H      0.9190     1.0000     0.0810     0.9832     0.9309     0.0523
 89 H      0.9197     1.0000     0.0803     0.9953     0.9428     0.0525

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9032 B(  0-C ,  4-C ) :   0.9152 B(  0-C ,  5-H ) :   0.9442 
B(  0-C ,  6-H ) :   0.9630 B(  1-C ,  2-C ) :   0.8996 B(  1-C ,  7-H ) :   0.9494 
B(  1-C ,  8-H ) :   0.9532 B(  2-C ,  3-C ) :   0.9296 B(  2-C ,  9-H ) :   0.9470 
B(  2-C , 10-H ) :   0.9389 B(  3-C ,  4-C ) :   0.8991 B(  3-C , 11-H ) :   0.9562 
B(  3-C , 12-H ) :   0.9534 B(  4-C , 13-H ) :   0.9578 B(  4-C , 14-H ) :   0.9475 
B( 15-C , 16-C ) :   0.8996 B( 15-C , 19-C ) :   0.9099 B( 15-C , 20-H ) :   0.9549 
B( 15-C , 21-H ) :   0.9460 B( 16-C , 17-C ) :   0.9182 B( 16-C , 22-H ) :   0.9502 
B( 16-C , 23-H ) :   0.9542 B( 17-C , 18-C ) :   0.8872 B( 17-C , 24-H ) :   0.9571 
B( 17-C , 25-H ) :   0.9505 B( 18-C , 19-C ) :   0.9097 B( 18-C , 26-H ) :   0.9530 
B( 18-C , 27-H ) :   0.9559 B( 19-C , 28-H ) :   0.9500 B( 19-C , 29-H ) :   0.9561 
B( 30-C , 31-C ) :   0.9063 B( 30-C , 34-C ) :   0.9055 B( 30-C , 35-H ) :   0.9536 
B( 30-C , 36-H ) :   0.9522 B( 31-C , 32-C ) :   0.9165 B( 31-C , 37-H ) :   0.9482 
B( 31-C , 38-H ) :   0.9519 B( 32-C , 33-C ) :   0.9034 B( 32-C , 39-H ) :   0.9555 
B( 32-C , 40-H ) :   0.9531 B( 33-C , 34-C ) :   0.8994 B( 33-C , 41-H ) :   0.9525 
B( 33-C , 42-H ) :   0.9508 B( 34-C , 43-H ) :   0.9524 B( 34-C , 44-H ) :   0.9451 
B( 45-C , 46-C ) :   0.9164 B( 45-C , 49-C ) :   0.9194 B( 45-C , 50-H ) :   0.9524 
B( 45-C , 51-H ) :   0.9471 B( 46-C , 47-C ) :   0.8833 B( 46-C , 52-H ) :   0.9604 
B( 46-C , 53-H ) :   0.9534 B( 47-C , 48-C ) :   0.9021 B( 47-C , 54-H ) :   0.9372 
B( 47-C , 55-H ) :   0.9571 B( 48-C , 49-C ) :   0.9150 B( 48-C , 56-H ) :   0.9551 
B( 48-C , 57-H ) :   0.9454 B( 49-C , 58-H ) :   0.9500 B( 49-C , 59-H ) :   0.9540 
B( 60-C , 61-C ) :   0.9115 B( 60-C , 64-C ) :   0.9133 B( 60-C , 65-H ) :   0.9514 
B( 60-C , 66-H ) :   0.9578 B( 61-C , 62-C ) :   0.9255 B( 61-C , 67-H ) :   0.9508 
B( 61-C , 68-H ) :   0.9427 B( 62-C , 63-C ) :   0.9044 B( 62-C , 69-H ) :   0.9506 
B( 62-C , 70-H ) :   0.9471 B( 63-C , 64-C ) :   0.9104 B( 63-C , 71-H ) :   0.9566 
B( 63-C , 72-H ) :   0.9440 B( 64-C , 73-H ) :   0.9574 B( 64-C , 74-H ) :   0.9427 
B( 75-C , 76-C ) :   0.9099 B( 75-C , 79-C ) :   0.8959 B( 75-C , 80-H ) :   0.9444 
B( 75-C , 81-H ) :   0.9459 B( 76-C , 77-C ) :   0.9175 B( 76-C , 82-H ) :   0.9495 
B( 76-C , 83-H ) :   0.9570 B( 77-C , 78-C ) :   0.8990 B( 77-C , 84-H ) :   0.9562 
B( 77-C , 85-H ) :   0.9465 B( 78-C , 79-C ) :   0.9073 B( 78-C , 86-H ) :   0.9554 
B( 78-C , 87-H ) :   0.9546 B( 79-C , 88-H ) :   0.9520 B( 79-C , 89-H ) :   0.9548 



                *******************************************
                * 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 :   -0.179421
   1 C :   -0.214164
   2 C :   -0.225543
   3 C :   -0.233282
   4 C :   -0.255126
   5 H :    0.121921
   6 H :    0.097151
   7 H :    0.115806
   8 H :    0.085835
   9 H :    0.108363
  10 H :    0.126467
  11 H :    0.116140
  12 H :    0.117070
  13 H :    0.102557
  14 H :    0.117565
  15 C :   -0.191186
  16 C :   -0.238496
  17 C :   -0.208064
  18 C :   -0.272540
  19 C :   -0.249693
  20 H :    0.087308
  21 H :    0.107133
  22 H :    0.128758
  23 H :    0.124142
  24 H :    0.119865
  25 H :    0.124445
  26 H :    0.115969
  27 H :    0.119046
  28 H :    0.134505
  29 H :    0.116271
  30 C :   -0.273420
  31 C :   -0.183498
  32 C :   -0.232443
  33 C :   -0.190309
  34 C :   -0.202375
  35 H :    0.113112
  36 H :    0.112808
  37 H :    0.109758
  38 H :    0.103033
  39 H :    0.114072
  40 H :    0.103417
  41 H :    0.118275
  42 H :    0.108277
  43 H :    0.119717
  44 H :    0.078687
  45 C :   -0.170861
  46 C :   -0.233207
  47 C :   -0.203695
  48 C :   -0.246780
  49 C :   -0.193257
  50 H :    0.108640
  51 H :    0.090884
  52 H :    0.103155
  53 H :    0.124810
  54 H :    0.096377
  55 H :    0.091835
  56 H :    0.102703
  57 H :    0.113056
  58 H :    0.106209
  59 H :    0.104242
  60 C :   -0.193164
  61 C :   -0.219511
  62 C :   -0.222352
  63 C :   -0.200806
  64 C :   -0.226661
  65 H :    0.111750
  66 H :    0.099092
  67 H :    0.105103
  68 H :    0.111187
  69 H :    0.104608
  70 H :    0.119081
  71 H :    0.083160
  72 H :    0.113712
  73 H :    0.101494
  74 H :    0.111760
  75 C :   -0.150096
  76 C :   -0.215461
  77 C :   -0.229252
  78 C :   -0.222922
  79 C :   -0.230130
  80 H :    0.058300
  81 H :    0.105652
  82 H :    0.112429
  83 H :    0.109243
  84 H :    0.104692
  85 H :    0.116845
  86 H :    0.103992
  87 H :    0.111248
  88 H :    0.106447
  89 H :    0.108532
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.285085
   1 C :   -0.258154
   2 C :   -0.265719
   3 C :   -0.261170
   4 C :   -0.277023
   5 H :    0.129571
   6 H :    0.146974
   7 H :    0.135641
   8 H :    0.125666
   9 H :    0.140731
  10 H :    0.140244
  11 H :    0.131457
  12 H :    0.123347
  13 H :    0.138036
  14 H :    0.124371
  15 C :   -0.252579
  16 C :   -0.284592
  17 C :   -0.251216
  18 C :   -0.245108
  19 C :   -0.241944
  20 H :    0.121879
  21 H :    0.146360
  22 H :    0.136239
  23 H :    0.128360
  24 H :    0.126657
  25 H :    0.113325
  26 H :    0.123052
  27 H :    0.121228
  28 H :    0.120749
  29 H :    0.126595
  30 C :   -0.274361
  31 C :   -0.280737
  32 C :   -0.270811
  33 C :   -0.247839
  34 C :   -0.260143
  35 H :    0.132576
  36 H :    0.139805
  37 H :    0.135181
  38 H :    0.137126
  39 H :    0.127634
  40 H :    0.131997
  41 H :    0.131459
  42 H :    0.136765
  43 H :    0.136891
  44 H :    0.124248
  45 C :   -0.261966
  46 C :   -0.258278
  47 C :   -0.253157
  48 C :   -0.264460
  49 C :   -0.269631
  50 H :    0.134015
  51 H :    0.131448
  52 H :    0.130497
  53 H :    0.129448
  54 H :    0.122549
  55 H :    0.129037
  56 H :    0.132411
  57 H :    0.133550
  58 H :    0.132240
  59 H :    0.137759
  60 C :   -0.277946
  61 C :   -0.259434
  62 C :   -0.267627
  63 C :   -0.259003
  64 C :   -0.270746
  65 H :    0.129641
  66 H :    0.132224
  67 H :    0.136830
  68 H :    0.138054
  69 H :    0.140493
  70 H :    0.129451
  71 H :    0.130079
  72 H :    0.130619
  73 H :    0.132495
  74 H :    0.134596
  75 C :   -0.258962
  76 C :   -0.273500
  77 C :   -0.277982
  78 C :   -0.254739
  79 C :   -0.272981
  80 H :    0.147844
  81 H :    0.143254
  82 H :    0.148843
  83 H :    0.127279
  84 H :    0.136616
  85 H :    0.129807
  86 H :    0.139656
  87 H :    0.120286
  88 H :    0.136378
  89 H :    0.125333

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.746490  s :     2.746490
      pz      :     1.008818  p :     3.025424
      px      :     0.997514
      py      :     1.019093
      dz2     :     0.074462  d :     0.458075
      dxz     :     0.093133
      dyz     :     0.111097
      dx2y2   :     0.112446
      dxy     :     0.066937
      f0      :     0.007246  f :     0.055095
      f+1     :     0.006122
      f-1     :     0.009613
      f+2     :     0.008345
      f-2     :     0.007717
      f+3     :     0.009231
      f-3     :     0.006820
  1 C s       :     2.772335  s :     2.772335
      pz      :     1.019136  p :     3.017477
      px      :     0.994213
      py      :     1.004128
      dz2     :     0.098798  d :     0.421227
      dxz     :     0.083862
      dyz     :     0.050890
      dx2y2   :     0.107881
      dxy     :     0.079796
      f0      :     0.004171  f :     0.047115
      f+1     :     0.007995
      f-1     :     0.006059
      f+2     :     0.005664
      f-2     :     0.009184
      f+3     :     0.006806
      f-3     :     0.007235
  2 C s       :     2.782446  s :     2.782446
      pz      :     1.013852  p :     3.025192
      px      :     1.000044
      py      :     1.011296
      dz2     :     0.074016  d :     0.410998
      dxz     :     0.092806
      dyz     :     0.086814
      dx2y2   :     0.053802
      dxy     :     0.103559
      f0      :     0.007439  f :     0.047083
      f+1     :     0.007135
      f-1     :     0.005876
      f+2     :     0.006246
      f-2     :     0.007164
      f+3     :     0.006610
      f-3     :     0.006614
  3 C s       :     2.767406  s :     2.767406
      pz      :     1.022212  p :     3.032982
      px      :     0.984598
      py      :     1.026172
      dz2     :     0.108705  d :     0.413893
      dxz     :     0.087650
      dyz     :     0.050113
      dx2y2   :     0.100559
      dxy     :     0.066867
      f0      :     0.006050  f :     0.046889
      f+1     :     0.006743
      f-1     :     0.007307
      f+2     :     0.007264
      f-2     :     0.005772
      f+3     :     0.005394
      f-3     :     0.008360
  4 C s       :     2.767116  s :     2.767116
      pz      :     1.010609  p :     3.009651
      px      :     0.971847
      py      :     1.027196
      dz2     :     0.112710  d :     0.450691
      dxz     :     0.073240
      dyz     :     0.055713
      dx2y2   :     0.094232
      dxy     :     0.114797
      f0      :     0.006055  f :     0.049565
      f+1     :     0.005363
      f-1     :     0.007662
      f+2     :     0.007842
      f-2     :     0.005817
      f+3     :     0.009559
      f-3     :     0.007267
  5 H s       :     0.799237  s :     0.799237
      pz      :     0.020724  p :     0.071192
      px      :     0.033914
      py      :     0.016555
  6 H s       :     0.790927  s :     0.790927
      pz      :     0.024237  p :     0.062098
      px      :     0.013471
      py      :     0.024390
  7 H s       :     0.802441  s :     0.802441
      pz      :     0.013860  p :     0.061918
      px      :     0.013023
      py      :     0.035035
  8 H s       :     0.802618  s :     0.802618
      pz      :     0.035241  p :     0.071715
      px      :     0.017410
      py      :     0.019065
  9 H s       :     0.795129  s :     0.795129
      pz      :     0.017361  p :     0.064140
      px      :     0.021837
      py      :     0.024943
 10 H s       :     0.801410  s :     0.801410
      pz      :     0.024402  p :     0.058346
      px      :     0.016277
      py      :     0.017666
 11 H s       :     0.800677  s :     0.800677
      pz      :     0.033381  p :     0.067867
      px      :     0.017320
      py      :     0.017166
 12 H s       :     0.804685  s :     0.804685
      pz      :     0.016418  p :     0.071968
      px      :     0.017305
      py      :     0.038245
 13 H s       :     0.801991  s :     0.801991
      pz      :     0.032085  p :     0.059973
      px      :     0.014350
      py      :     0.013538
 14 H s       :     0.806085  s :     0.806085
      pz      :     0.017478  p :     0.069544
      px      :     0.022343
      py      :     0.029723
 15 C s       :     2.788415  s :     2.788415
      pz      :     1.013594  p :     3.023237
      px      :     0.988126
      py      :     1.021516
      dz2     :     0.081052  d :     0.397330
      dxz     :     0.096492
      dyz     :     0.049474
      dx2y2   :     0.098838
      dxy     :     0.071475
      f0      :     0.004822  f :     0.043597
      f+1     :     0.007789
      f-1     :     0.004901
      f+2     :     0.006809
      f-2     :     0.006032
      f+3     :     0.005999
      f-3     :     0.007246
 16 C s       :     2.767790  s :     2.767790
      pz      :     1.014967  p :     3.035922
      px      :     0.998727
      py      :     1.022228
      dz2     :     0.072483  d :     0.432988
      dxz     :     0.101307
      dyz     :     0.092403
      dx2y2   :     0.065373
      dxy     :     0.101422
      f0      :     0.008098  f :     0.047892
      f+1     :     0.006401
      f-1     :     0.005910
      f+2     :     0.007288
      f-2     :     0.007087
      f+3     :     0.005746
      f-3     :     0.007362
 17 C s       :     2.773261  s :     2.773261
      pz      :     1.026383  p :     3.038458
      px      :     0.985929
      py      :     1.026146
      dz2     :     0.104409  d :     0.395274
      dxz     :     0.076616
      dyz     :     0.040230
      dx2y2   :     0.092783
      dxy     :     0.081236
      f0      :     0.004455  f :     0.044223
      f+1     :     0.007042
      f-1     :     0.005215
      f+2     :     0.007876
      f-2     :     0.006709
      f+3     :     0.007239
      f-3     :     0.005687
 18 C s       :     2.789955  s :     2.789955
      pz      :     1.007772  p :     3.033006
      px      :     1.003731
      py      :     1.021503
      dz2     :     0.074280  d :     0.380756
      dxz     :     0.100381
      dyz     :     0.063806
      dx2y2   :     0.077918
      dxy     :     0.064371
      f0      :     0.006089  f :     0.041390
      f+1     :     0.007189
      f-1     :     0.004706
      f+2     :     0.005341
      f-2     :     0.007324
      f+3     :     0.004989
      f-3     :     0.005752
 19 C s       :     2.781609  s :     2.781609
      pz      :     1.018227  p :     3.042030
      px      :     0.997066
      py      :     1.026737
      dz2     :     0.095643  d :     0.377071
      dxz     :     0.057229
      dyz     :     0.070602
      dx2y2   :     0.059760
      dxy     :     0.093837
      f0      :     0.005645  f :     0.041234
      f+1     :     0.006058
      f-1     :     0.006507
      f+2     :     0.005894
      f-2     :     0.005409
      f+3     :     0.006114
      f-3     :     0.005608
 20 H s       :     0.807630  s :     0.807630
      pz      :     0.018312  p :     0.070491
      px      :     0.015923
      py      :     0.036256
 21 H s       :     0.794518  s :     0.794518
      pz      :     0.028290  p :     0.059122
      px      :     0.018542
      py      :     0.012291
 22 H s       :     0.799395  s :     0.799395
      pz      :     0.018980  p :     0.064366
      px      :     0.026157
      py      :     0.019229
 23 H s       :     0.803764  s :     0.803764
      pz      :     0.022697  p :     0.067875
      px      :     0.020415
      py      :     0.024763
 24 H s       :     0.804359  s :     0.804359
      pz      :     0.015975  p :     0.068984
      px      :     0.018241
      py      :     0.034768
 25 H s       :     0.810287  s :     0.810287
      pz      :     0.038742  p :     0.076388
      px      :     0.018997
      py      :     0.018650
 26 H s       :     0.808624  s :     0.808624
      pz      :     0.015382  p :     0.068324
      px      :     0.017033
      py      :     0.035909
 27 H s       :     0.806804  s :     0.806804
      pz      :     0.027050  p :     0.071968
      px      :     0.025796
      py      :     0.019122
 28 H s       :     0.806427  s :     0.806427
      pz      :     0.035664  p :     0.072824
      px      :     0.016808
      py      :     0.020352
 29 H s       :     0.801046  s :     0.801046
      pz      :     0.017416  p :     0.072359
      px      :     0.028712
      py      :     0.026231
 30 C s       :     2.782170  s :     2.782170
      pz      :     1.003100  p :     3.018973
      px      :     1.021699
      py      :     0.994174
      dz2     :     0.088868  d :     0.426175
      dxz     :     0.046997
      dyz     :     0.113732
      dx2y2   :     0.099441
      dxy     :     0.077136
      f0      :     0.006020  f :     0.047044
      f+1     :     0.005990
      f-1     :     0.007898
      f+2     :     0.005928
      f-2     :     0.008429
      f+3     :     0.007595
      f-3     :     0.005183
 31 C s       :     2.770397  s :     2.770397
      pz      :     1.006114  p :     3.016102
      px      :     1.012227
      py      :     0.997761
      dz2     :     0.105282  d :     0.443813
      dxz     :     0.083177
      dyz     :     0.102473
      dx2y2   :     0.040387
      dxy     :     0.112493
      f0      :     0.010493  f :     0.050425
      f+1     :     0.005071
      f-1     :     0.008193
      f+2     :     0.010128
      f-2     :     0.007152
      f+3     :     0.003434
      f-3     :     0.005955
 32 C s       :     2.768845  s :     2.768845
      pz      :     0.998216  p :     3.029287
      px      :     1.032028
      py      :     0.999043
      dz2     :     0.069730  d :     0.424804
      dxz     :     0.110061
      dyz     :     0.097856
      dx2y2   :     0.076404
      dxy     :     0.070752
      f0      :     0.007126  f :     0.047876
      f+1     :     0.004437
      f-1     :     0.010477
      f+2     :     0.007757
      f-2     :     0.006981
      f+3     :     0.005207
      f-3     :     0.005890
 33 C s       :     2.788846  s :     2.788846
      pz      :     0.992055  p :     3.016968
      px      :     1.030381
      py      :     0.994532
      dz2     :     0.085488  d :     0.398905
      dxz     :     0.063654
      dyz     :     0.112520
      dx2y2   :     0.082067
      dxy     :     0.055175
      f0      :     0.007740  f :     0.043121
      f+1     :     0.005497
      f-1     :     0.007836
      f+2     :     0.004860
      f-2     :     0.007603
      f+3     :     0.005533
      f-3     :     0.004053
 34 C s       :     2.778632  s :     2.778632
      pz      :     1.002971  p :     3.038756
      px      :     1.027297
      py      :     1.008488
      dz2     :     0.091232  d :     0.397293
      dxz     :     0.080321
      dyz     :     0.074308
      dx2y2   :     0.060266
      dxy     :     0.091167
      f0      :     0.007041  f :     0.045462
      f+1     :     0.006112
      f-1     :     0.008382
      f+2     :     0.008136
      f-2     :     0.003522
      f+3     :     0.004692
      f-3     :     0.007576
 35 H s       :     0.802802  s :     0.802802
      pz      :     0.014890  p :     0.064622
      px      :     0.035453
      py      :     0.014278
 36 H s       :     0.801139  s :     0.801139
      pz      :     0.026627  p :     0.059056
      px      :     0.015738
      py      :     0.016692
 37 H s       :     0.803257  s :     0.803257
      pz      :     0.014728  p :     0.061562
      px      :     0.025838
      py      :     0.020996
 38 H s       :     0.799121  s :     0.799121
      pz      :     0.016884  p :     0.063753
      px      :     0.026338
      py      :     0.020531
 39 H s       :     0.801326  s :     0.801326
      pz      :     0.020966  p :     0.071040
      px      :     0.030703
      py      :     0.019372
 40 H s       :     0.804900  s :     0.804900
      pz      :     0.024908  p :     0.063103
      px      :     0.025222
      py      :     0.012973
 41 H s       :     0.800953  s :     0.800953
      pz      :     0.015792  p :     0.067589
      px      :     0.035892
      py      :     0.015905
 42 H s       :     0.802751  s :     0.802751
      pz      :     0.020762  p :     0.060484
      px      :     0.015460
      py      :     0.024262
 43 H s       :     0.796348  s :     0.796348
      pz      :     0.027971  p :     0.066762
      px      :     0.023309
      py      :     0.015482
 44 H s       :     0.807533  s :     0.807533
      pz      :     0.014957  p :     0.068219
      px      :     0.029258
      py      :     0.024003
 45 C s       :     2.764881  s :     2.764881
      pz      :     1.010927  p :     3.023323
      px      :     1.012524
      py      :     0.999872
      dz2     :     0.099537  d :     0.423798
      dxz     :     0.071386
      dyz     :     0.058881
      dx2y2   :     0.078356
      dxy     :     0.115638
      f0      :     0.005485  f :     0.049964
      f+1     :     0.008551
      f-1     :     0.004455
      f+2     :     0.007130
      f-2     :     0.008135
      f+3     :     0.006783
      f-3     :     0.009426
 46 C s       :     2.770022  s :     2.770022
      pz      :     1.002251  p :     3.017258
      px      :     1.015453
      py      :     0.999554
      dz2     :     0.081448  d :     0.424716
      dxz     :     0.054987
      dyz     :     0.123397
      dx2y2   :     0.102786
      dxy     :     0.062099
      f0      :     0.006937  f :     0.046282
      f+1     :     0.006891
      f-1     :     0.006273
      f+2     :     0.005933
      f-2     :     0.006938
      f+3     :     0.006520
      f-3     :     0.006790
 47 C s       :     2.772996  s :     2.772996
      pz      :     1.006410  p :     3.034532
      px      :     1.015721
      py      :     1.012401
      dz2     :     0.086484  d :     0.399436
      dxz     :     0.103360
      dyz     :     0.060793
      dx2y2   :     0.086849
      dxy     :     0.061951
      f0      :     0.007646  f :     0.046194
      f+1     :     0.006149
      f-1     :     0.008340
      f+2     :     0.005900
      f-2     :     0.005631
      f+3     :     0.007551
      f-3     :     0.004977
 48 C s       :     2.781952  s :     2.781952
      pz      :     1.006433  p :     3.015477
      px      :     1.003600
      py      :     1.005444
      dz2     :     0.090760  d :     0.420061
      dxz     :     0.064857
      dyz     :     0.086400
      dx2y2   :     0.079392
      dxy     :     0.098652
      f0      :     0.004304  f :     0.046970
      f+1     :     0.006418
      f-1     :     0.008345
      f+2     :     0.007291
      f-2     :     0.007035
      f+3     :     0.005913
      f-3     :     0.007664
 49 C s       :     2.766333  s :     2.766333
      pz      :     1.001262  p :     3.018133
      px      :     1.010597
      py      :     1.006275
      dz2     :     0.074232  d :     0.435499
      dxz     :     0.107445
      dyz     :     0.103517
      dx2y2   :     0.084701
      dxy     :     0.065604
      f0      :     0.008925  f :     0.049665
      f+1     :     0.007178
      f-1     :     0.005752
      f+2     :     0.007203
      f-2     :     0.008782
      f+3     :     0.005313
      f-3     :     0.006511
 50 H s       :     0.796977  s :     0.796977
      pz      :     0.034892  p :     0.069008
      px      :     0.018363
      py      :     0.015753
 51 H s       :     0.803122  s :     0.803122
      pz      :     0.015641  p :     0.065430
      px      :     0.024887
      py      :     0.024902
 52 H s       :     0.802612  s :     0.802612
      pz      :     0.015322  p :     0.066891
      px      :     0.036134
      py      :     0.015436
 53 H s       :     0.800075  s :     0.800075
      pz      :     0.026019  p :     0.070477
      px      :     0.018061
      py      :     0.026397
 54 H s       :     0.808138  s :     0.808138
      pz      :     0.026219  p :     0.069313
      px      :     0.027615
      py      :     0.015479
 55 H s       :     0.800904  s :     0.800904
      pz      :     0.016584  p :     0.070058
      px      :     0.019254
      py      :     0.034221
 56 H s       :     0.803710  s :     0.803710
      pz      :     0.030407  p :     0.063879
      px      :     0.015053
      py      :     0.018419
 57 H s       :     0.803991  s :     0.803991
      pz      :     0.013850  p :     0.062459
      px      :     0.029059
      py      :     0.019550
 58 H s       :     0.799783  s :     0.799783
      pz      :     0.022271  p :     0.067976
      px      :     0.015446
      py      :     0.030259
 59 H s       :     0.796680  s :     0.796680
      pz      :     0.021697  p :     0.065562
      px      :     0.027879
      py      :     0.015986
 60 C s       :     2.762144  s :     2.762144
      pz      :     1.007823  p :     3.021789
      px      :     1.014735
      py      :     0.999231
      dz2     :     0.115425  d :     0.443817
      dxz     :     0.052849
      dyz     :     0.059954
      dx2y2   :     0.093704
      dxy     :     0.121885
      f0      :     0.006067  f :     0.050196
      f+1     :     0.006332
      f-1     :     0.005792
      f+2     :     0.008972
      f-2     :     0.006118
      f+3     :     0.008677
      f-3     :     0.008238
 61 C s       :     2.789288  s :     2.789288
      pz      :     1.004607  p :     3.013642
      px      :     1.004918
      py      :     1.004117
      dz2     :     0.088047  d :     0.410374
      dxz     :     0.064968
      dyz     :     0.109470
      dx2y2   :     0.083361
      dxy     :     0.064529
      f0      :     0.007278  f :     0.046129
      f+1     :     0.005761
      f-1     :     0.008116
      f+2     :     0.005219
      f-2     :     0.008672
      f+3     :     0.006792
      f-3     :     0.004292
 62 C s       :     2.781222  s :     2.781222
      pz      :     1.010873  p :     3.024084
      px      :     1.011067
      py      :     1.002144
      dz2     :     0.090092  d :     0.415286
      dxz     :     0.100737
      dyz     :     0.060407
      dx2y2   :     0.072334
      dxy     :     0.091716
      f0      :     0.006938  f :     0.047036
      f+1     :     0.006788
      f-1     :     0.007559
      f+2     :     0.006143
      f-2     :     0.006636
      f+3     :     0.007439
      f-3     :     0.005532
 63 C s       :     2.773596  s :     2.773596
      pz      :     1.004465  p :     3.025383
      px      :     1.009950
      py      :     1.010968
      dz2     :     0.093264  d :     0.413447
      dxz     :     0.052088
      dyz     :     0.104116
      dx2y2   :     0.093020
      dxy     :     0.070960
      f0      :     0.006689  f :     0.046577
      f+1     :     0.007327
      f-1     :     0.007201
      f+2     :     0.005057
      f-2     :     0.007241
      f+3     :     0.004868
      f-3     :     0.008193
 64 C s       :     2.763333  s :     2.763333
      pz      :     1.000806  p :     3.026103
      px      :     1.019745
      py      :     1.005552
      dz2     :     0.089123  d :     0.430996
      dxz     :     0.116392
      dyz     :     0.058730
      dx2y2   :     0.109968
      dxy     :     0.056782
      f0      :     0.006745  f :     0.050314
      f+1     :     0.007698
      f-1     :     0.007674
      f+2     :     0.006503
      f-2     :     0.007910
      f+3     :     0.006586
      f-3     :     0.007197
 65 H s       :     0.804202  s :     0.804202
      pz      :     0.015675  p :     0.066158
      px      :     0.027819
      py      :     0.022664
 66 H s       :     0.798209  s :     0.798209
      pz      :     0.036223  p :     0.069567
      px      :     0.016842
      py      :     0.016502
 67 H s       :     0.800323  s :     0.800323
      pz      :     0.023055  p :     0.062846
      px      :     0.017070
      py      :     0.022721
 68 H s       :     0.802638  s :     0.802638
      pz      :     0.012467  p :     0.059307
      px      :     0.033931
      py      :     0.012909
 69 H s       :     0.799783  s :     0.799783
      pz      :     0.012733  p :     0.059724
      px      :     0.019432
      py      :     0.027560
 70 H s       :     0.804459  s :     0.804459
      pz      :     0.028997  p :     0.066090
      px      :     0.022802
      py      :     0.014291
 71 H s       :     0.802775  s :     0.802775
      pz      :     0.015639  p :     0.067147
      px      :     0.034729
      py      :     0.016780
 72 H s       :     0.801793  s :     0.801793
      pz      :     0.030559  p :     0.067587
      px      :     0.015414
      py      :     0.021614
 73 H s       :     0.799978  s :     0.799978
      pz      :     0.023702  p :     0.067526
      px      :     0.028019
      py      :     0.015805
 74 H s       :     0.798630  s :     0.798630
      pz      :     0.014830  p :     0.066774
      px      :     0.015782
      py      :     0.036163
 75 C s       :     2.786726  s :     2.786726
      pz      :     1.013851  p :     3.016101
      px      :     1.007451
      py      :     0.994798
      dz2     :     0.057991  d :     0.409106
      dxz     :     0.074882
      dyz     :     0.095802
      dx2y2   :     0.081098
      dxy     :     0.099333
      f0      :     0.004004  f :     0.047028
      f+1     :     0.007707
      f-1     :     0.005174
      f+2     :     0.005208
      f-2     :     0.007319
      f+3     :     0.007396
      f-3     :     0.010220
 76 C s       :     2.763527  s :     2.763527
      pz      :     1.017568  p :     3.016342
      px      :     0.999458
      py      :     0.999316
      dz2     :     0.063312  d :     0.442877
      dxz     :     0.088204
      dyz     :     0.070238
      dx2y2   :     0.120410
      dxy     :     0.100713
      f0      :     0.007050  f :     0.050754
      f+1     :     0.003834
      f-1     :     0.004565
      f+2     :     0.007339
      f-2     :     0.007432
      f+3     :     0.009946
      f-3     :     0.010589
 77 C s       :     2.763452  s :     2.763452
      pz      :     1.021022  p :     3.026514
      px      :     1.011076
      py      :     0.994415
      dz2     :     0.049640  d :     0.437503
      dxz     :     0.081355
      dyz     :     0.110989
      dx2y2   :     0.093506
      dxy     :     0.102012
      f0      :     0.004064  f :     0.050513
      f+1     :     0.007869
      f-1     :     0.005640
      f+2     :     0.005115
      f-2     :     0.008365
      f+3     :     0.011311
      f-3     :     0.008149
 78 C s       :     2.779063  s :     2.779063
      pz      :     1.012398  p :     3.013564
      px      :     1.006686
      py      :     0.994479
      dz2     :     0.081711  d :     0.414703
      dxz     :     0.052845
      dyz     :     0.083116
      dx2y2   :     0.110428
      dxy     :     0.086603
      f0      :     0.005815  f :     0.047409
      f+1     :     0.003887
      f-1     :     0.006096
      f+2     :     0.008467
      f-2     :     0.005202
      f+3     :     0.010794
      f-3     :     0.007148
 79 C s       :     2.771070  s :     2.771070
      pz      :     1.016446  p :     3.028990
      px      :     1.004528
      py      :     1.008015
      dz2     :     0.090267  d :     0.424206
      dxz     :     0.060399
      dyz     :     0.072235
      dx2y2   :     0.093875
      dxy     :     0.107430
      f0      :     0.006174  f :     0.048716
      f+1     :     0.005966
      f-1     :     0.004527
      f+2     :     0.007886
      f-2     :     0.005895
      f+3     :     0.007749
      f-3     :     0.010520
 80 H s       :     0.790719  s :     0.790719
      pz      :     0.028695  p :     0.061437
      px      :     0.014018
      py      :     0.018723
 81 H s       :     0.797619  s :     0.797619
      pz      :     0.020957  p :     0.059127
      px      :     0.020743
      py      :     0.017428
 82 H s       :     0.796365  s :     0.796365
      pz      :     0.019387  p :     0.054793
      px      :     0.023982
      py      :     0.011424
 83 H s       :     0.798971  s :     0.798971
      pz      :     0.036724  p :     0.073750
      px      :     0.019397
      py      :     0.017630
 84 H s       :     0.797685  s :     0.797685
      pz      :     0.024676  p :     0.065698
      px      :     0.017101
      py      :     0.023922
 85 H s       :     0.803847  s :     0.803847
      pz      :     0.027701  p :     0.066346
      px      :     0.016928
      py      :     0.021718
 86 H s       :     0.800605  s :     0.800605
      pz      :     0.032118  p :     0.059740
      px      :     0.012550
      py      :     0.015072
 87 H s       :     0.808151  s :     0.808151
      pz      :     0.019778  p :     0.071563
      px      :     0.034957
      py      :     0.016829
 88 H s       :     0.798947  s :     0.798947
      pz      :     0.034149  p :     0.064675
      px      :     0.014383
      py      :     0.016143
 89 H s       :     0.803713  s :     0.803713
      pz      :     0.018203  p :     0.070955
      px      :     0.031920
      py      :     0.020831


                      *****************************
                      * 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      6.1794     6.0000    -0.1794     3.9732     3.6708     0.3024
  1 C      6.2142     6.0000    -0.2142     3.9846     3.6656     0.3190
  2 C      6.2255     6.0000    -0.2255     4.0064     3.6870     0.3194
  3 C      6.2333     6.0000    -0.2333     4.0125     3.6983     0.3142
  4 C      6.2551     6.0000    -0.2551     3.9683     3.6458     0.3225
  5 H      0.8781     1.0000     0.1219     0.9809     0.9336     0.0472
  6 H      0.9028     1.0000     0.0972     0.9741     0.9216     0.0525
  7 H      0.8842     1.0000     0.1158     0.9713     0.9199     0.0514
  8 H      0.9142     1.0000     0.0858     0.9911     0.9381     0.0530
  9 H      0.8916     1.0000     0.1084     0.9765     0.9247     0.0518
 10 H      0.8735     1.0000     0.1265     0.9742     0.9224     0.0519
 11 H      0.8839     1.0000     0.1161     0.9712     0.9217     0.0495
 12 H      0.8829     1.0000     0.1171     0.9814     0.9328     0.0486
 13 H      0.8974     1.0000     0.1026     0.9664     0.9117     0.0547
 14 H      0.8824     1.0000     0.1176     0.9755     0.9253     0.0502
 15 C      6.1912     6.0000    -0.1912     3.9686     3.6450     0.3236
 16 C      6.2385     6.0000    -0.2385     3.9891     3.6668     0.3223
 17 C      6.2081     6.0000    -0.2081     3.9792     3.6593     0.3199
 18 C      6.2725     6.0000    -0.2725     3.9710     3.6403     0.3307
 19 C      6.2497     6.0000    -0.2497     4.0055     3.6841     0.3214
 20 H      0.9127     1.0000     0.0873     0.9863     0.9336     0.0526
 21 H      0.8929     1.0000     0.1071     0.9842     0.9306     0.0536
 22 H      0.8712     1.0000     0.1288     0.9669     0.9166     0.0503
 23 H      0.8759     1.0000     0.1241     0.9712     0.9218     0.0494
 24 H      0.8801     1.0000     0.1199     0.9708     0.9217     0.0491
 25 H      0.8756     1.0000     0.1244     0.9746     0.9284     0.0462
 26 H      0.8840     1.0000     0.1160     0.9729     0.9223     0.0505
 27 H      0.8810     1.0000     0.1190     0.9737     0.9244     0.0493
 28 H      0.8655     1.0000     0.1345     0.9793     0.9310     0.0483
 29 H      0.8837     1.0000     0.1163     0.9797     0.9306     0.0491
 30 C      6.2734     6.0000    -0.2734     3.9992     3.6763     0.3229
 31 C      6.1835     6.0000    -0.1835     3.9602     3.6477     0.3125
 32 C      6.2324     6.0000    -0.2324     4.0018     3.6866     0.3152
 33 C      6.1903     6.0000    -0.1903     3.9881     3.6658     0.3223
 34 C      6.2024     6.0000    -0.2024     3.9869     3.6708     0.3160
 35 H      0.8869     1.0000     0.1131     0.9749     0.9229     0.0520
 36 H      0.8872     1.0000     0.1128     0.9734     0.9193     0.0541
 37 H      0.8902     1.0000     0.1098     0.9744     0.9228     0.0516
 38 H      0.8970     1.0000     0.1030     0.9781     0.9263     0.0518
 39 H      0.8859     1.0000     0.1141     0.9809     0.9323     0.0485
 40 H      0.8966     1.0000     0.1034     0.9794     0.9263     0.0531
 41 H      0.8817     1.0000     0.1183     0.9758     0.9259     0.0500
 42 H      0.8917     1.0000     0.1083     0.9836     0.9293     0.0543
 43 H      0.8803     1.0000     0.1197     0.9788     0.9297     0.0491
 44 H      0.9213     1.0000     0.0787     1.0019     0.9476     0.0543
 45 C      6.1709     6.0000    -0.1709     3.9891     3.6820     0.3070
 46 C      6.2332     6.0000    -0.2332     3.9961     3.6750     0.3210
 47 C      6.2037     6.0000    -0.2037     3.9395     3.6232     0.3163
 48 C      6.2468     6.0000    -0.2468     3.9944     3.6726     0.3218
 49 C      6.1933     6.0000    -0.1933     3.9907     3.6802     0.3104
 50 H      0.8914     1.0000     0.1086     0.9843     0.9356     0.0487
 51 H      0.9091     1.0000     0.0909     0.9931     0.9414     0.0518
 52 H      0.8968     1.0000     0.1032     0.9815     0.9293     0.0522
 53 H      0.8752     1.0000     0.1248     0.9713     0.9227     0.0486
 54 H      0.9036     1.0000     0.0964     0.9883     0.9352     0.0531
 55 H      0.9082     1.0000     0.0918     0.9894     0.9389     0.0505
 56 H      0.8973     1.0000     0.1027     0.9801     0.9272     0.0529
 57 H      0.8869     1.0000     0.1131     0.9747     0.9230     0.0517
 58 H      0.8938     1.0000     0.1062     0.9824     0.9329     0.0495
 59 H      0.8958     1.0000     0.1042     0.9790     0.9285     0.0505
 60 C      6.1932     6.0000    -0.1932     3.9713     3.6617     0.3097
 61 C      6.2195     6.0000    -0.2195     4.0038     3.6867     0.3171
 62 C      6.2224     6.0000    -0.2224     4.0048     3.6882     0.3166
 63 C      6.2008     6.0000    -0.2008     3.9786     3.6646     0.3140
 64 C      6.2267     6.0000    -0.2267     3.9881     3.6759     0.3123
 65 H      0.8882     1.0000     0.1118     0.9764     0.9267     0.0497
 66 H      0.9009     1.0000     0.0991     0.9780     0.9275     0.0505
 67 H      0.8949     1.0000     0.1051     0.9774     0.9256     0.0517
 68 H      0.8888     1.0000     0.1112     0.9814     0.9290     0.0524
 69 H      0.8954     1.0000     0.1046     0.9758     0.9224     0.0534
 70 H      0.8809     1.0000     0.1191     0.9775     0.9280     0.0495
 71 H      0.9168     1.0000     0.0832     0.9901     0.9369     0.0532
 72 H      0.8863     1.0000     0.1137     0.9805     0.9307     0.0498
 73 H      0.8985     1.0000     0.1015     0.9825     0.9322     0.0503
 74 H      0.8882     1.0000     0.1118     0.9800     0.9300     0.0500
 75 C      6.1501     6.0000    -0.1501     3.9542     3.6371     0.3171
 76 C      6.2155     6.0000    -0.2155     4.0147     3.7057     0.3090
 77 C      6.2293     6.0000    -0.2293     3.9739     3.6619     0.3120
 78 C      6.2229     6.0000    -0.2229     3.9684     3.6513     0.3172
 79 C      6.2301     6.0000    -0.2301     3.9793     3.6632     0.3161
 80 H      0.9417     1.0000     0.0583     1.0347     0.9769     0.0578
 81 H      0.8943     1.0000     0.1057     0.9806     0.9275     0.0531
 82 H      0.8876     1.0000     0.1124     0.9718     0.9177     0.0541
 83 H      0.8908     1.0000     0.1092     0.9823     0.9341     0.0482
 84 H      0.8953     1.0000     0.1047     0.9767     0.9253     0.0514
 85 H      0.8832     1.0000     0.1168     0.9754     0.9254     0.0500
 86 H      0.8960     1.0000     0.1040     0.9753     0.9221     0.0532
 87 H      0.8888     1.0000     0.1112     0.9859     0.9373     0.0487
 88 H      0.8936     1.0000     0.1064     0.9753     0.9241     0.0512
 89 H      0.8915     1.0000     0.1085     0.9912     0.9400     0.0511

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9126 B(  0-C ,  4-C ) :   0.9245 B(  0-C ,  5-H ) :   0.9336 
B(  0-C ,  6-H ) :   0.9450 B(  1-C ,  2-C ) :   0.9104 B(  1-C ,  7-H ) :   0.9340 
B(  1-C ,  8-H ) :   0.9417 B(  2-C ,  3-C ) :   0.9414 B(  2-C ,  9-H ) :   0.9334 
B(  2-C , 10-H ) :   0.9267 B(  3-C ,  4-C ) :   0.9025 B(  3-C , 11-H ) :   0.9434 
B(  3-C , 12-H ) :   0.9402 B(  4-C , 13-H ) :   0.9404 B(  4-C , 14-H ) :   0.9340 
B( 15-C , 16-C ) :   0.9067 B( 15-C , 19-C ) :   0.9137 B( 15-C , 20-H ) :   0.9431 
B( 15-C , 21-H ) :   0.9294 B( 16-C , 17-C ) :   0.9222 B( 16-C , 22-H ) :   0.9364 
B( 16-C , 23-H ) :   0.9380 B( 17-C , 18-C ) :   0.8880 B( 17-C , 24-H ) :   0.9434 
B( 17-C , 25-H ) :   0.9390 B( 18-C , 19-C ) :   0.9154 B( 18-C , 26-H ) :   0.9396 
B( 18-C , 27-H ) :   0.9449 B( 19-C , 28-H ) :   0.9375 B( 19-C , 29-H ) :   0.9435 
B( 30-C , 31-C ) :   0.9164 B( 30-C , 34-C ) :   0.9157 B( 30-C , 35-H ) :   0.9399 
B( 30-C , 36-H ) :   0.9352 B( 31-C , 32-C ) :   0.9239 B( 31-C , 37-H ) :   0.9342 
B( 31-C , 38-H ) :   0.9371 B( 32-C , 33-C ) :   0.9134 B( 32-C , 39-H ) :   0.9389 
B( 32-C , 40-H ) :   0.9383 B( 33-C , 34-C ) :   0.9134 B( 33-C , 41-H ) :   0.9381 
B( 33-C , 42-H ) :   0.9332 B( 34-C , 43-H ) :   0.9391 B( 34-C , 44-H ) :   0.9339 
B( 45-C , 46-C ) :   0.9236 B( 45-C , 49-C ) :   0.9273 B( 45-C , 50-H ) :   0.9389 
B( 45-C , 51-H ) :   0.9333 B( 46-C , 47-C ) :   0.8961 B( 46-C , 52-H ) :   0.9432 
B( 46-C , 53-H ) :   0.9396 B( 47-C , 48-C ) :   0.9070 B( 47-C , 54-H ) :   0.9267 
B( 47-C , 55-H ) :   0.9432 B( 48-C , 49-C ) :   0.9231 B( 48-C , 56-H ) :   0.9407 
B( 48-C , 57-H ) :   0.9322 B( 49-C , 58-H ) :   0.9375 B( 49-C , 59-H ) :   0.9384 
B( 60-C , 61-C ) :   0.9187 B( 60-C , 64-C ) :   0.9201 B( 60-C , 65-H ) :   0.9360 
B( 60-C , 66-H ) :   0.9456 B( 61-C , 62-C ) :   0.9323 B( 61-C , 67-H ) :   0.9384 
B( 61-C , 68-H ) :   0.9285 B( 62-C , 63-C ) :   0.9185 B( 62-C , 69-H ) :   0.9366 
B( 62-C , 70-H ) :   0.9342 B( 63-C , 64-C ) :   0.9142 B( 63-C , 71-H ) :   0.9444 
B( 63-C , 72-H ) :   0.9323 B( 64-C , 73-H ) :   0.9455 B( 64-C , 74-H ) :   0.9309 
B( 75-C , 76-C ) :   0.9210 B( 75-C , 79-C ) :   0.9045 B( 75-C , 80-H ) :   0.9329 
B( 75-C , 81-H ) :   0.9315 B( 76-C , 77-C ) :   0.9292 B( 76-C , 82-H ) :   0.9324 
B( 76-C , 83-H ) :   0.9448 B( 77-C , 78-C ) :   0.9017 B( 77-C , 84-H ) :   0.9424 
B( 77-C , 85-H ) :   0.9334 B( 78-C , 79-C ) :   0.9092 B( 78-C , 86-H ) :   0.9404 
B( 78-C , 87-H ) :   0.9451 B( 79-C , 88-H ) :   0.9397 B( 79-C , 89-H ) :   0.9442 



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

Total time                : 1811.126 sec
Integral trafo            :   17.636 sec (  1.0%)
FC preparation            :   40.518 sec (  2.2%)
I/O of integrals          :    0.540 sec (  0.0%)
K(i,j) Operators          :   99.711 sec (  5.5%)
T(i,j) pair energies      :    8.241 sec (  0.5%)
V-calculation             :    0.131 sec (  0.0%)
V**(-1/2)                 :    0.909 sec (  0.1%)
Gamma(ia|P)               :   91.841 sec (  5.1%)
Gamma-Trafo               :    6.747 sec (  0.4%)
D(virtual)                :    2.746 sec (  0.2%)
D(internal)               :  266.295 sec ( 14.7%)
W(virtual)                :    5.490 sec (  0.3%)
W(internal)               :  576.004 sec ( 31.8%)
L(virtual)                :   94.165 sec (  5.2%)
L(internal)               :    3.515 sec (  0.2%)
G(D)                      :   23.631 sec (  1.3%)
G(Z)                      :   24.681 sec (  1.4%)
Z-Vector Solution         :   60.024 sec (  3.3%)
3-Index Derivative        :  126.972 sec (  7.0%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   25.794 sec (  1.4%)
Separable Gradient (COSX) :  188.507 sec ( 10.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.289684083 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02371539  -0.03581654  -0.03402218
  1:  -0.00605162  -0.01173588   0.01674111
  2:  -0.01003575  -0.02777080   0.01587931
  3:   0.04435202  -0.00721108  -0.00885136
  4:  -0.00480266   0.04511829  -0.07064635
  5:   0.02172213   0.00383967   0.01892486
  6:   0.00257395  -0.00397843   0.01072714
  7:  -0.00982967   0.01485572   0.00084359
  8:   0.00312474   0.00261168   0.02088784
  9:  -0.00931860   0.01071208   0.00771165
 10:   0.01032123  -0.01601865  -0.02150733
 11:  -0.01090095  -0.01150498  -0.00365380
 12:  -0.00649302   0.02587342   0.01211639
 13:  -0.00109835  -0.00444821   0.01606350
 14:   0.00032993   0.01481676   0.01912519
 15:   0.00737521   0.01218204  -0.01815597
 16:  -0.01996034   0.00136543  -0.00219188
 17:   0.02422273   0.01025557  -0.05820098
 18:  -0.04352602  -0.00000051  -0.00869386
 19:  -0.03344689   0.00216306   0.03339643
 20:   0.00630598  -0.01381960   0.00328038
 21:   0.02145127   0.00514444   0.01806814
 22:   0.00670026   0.00702588   0.00378749
 23:  -0.00048148  -0.00706091   0.00854085
 24:  -0.00739419   0.01096283   0.00074648
 25:  -0.00326127  -0.01670942   0.03980762
 26:   0.00553736   0.00201282  -0.00847283
 27:   0.01861360  -0.00911707   0.00784907
 28:   0.00082405   0.01925704  -0.01767908
 29:   0.01429111  -0.02349720  -0.00136413
 30:   0.00734489  -0.03200153  -0.02854101
 31:   0.00707884  -0.02358800  -0.00425585
 32:   0.01440884   0.01698821   0.00441569
 33:   0.00568969   0.01789310   0.01869610
 34:  -0.00274034  -0.02343172   0.01781043
 35:  -0.00203357   0.01247296  -0.00052434
 36:   0.00799802   0.02018517   0.01265710
 37:   0.00787309   0.00836030   0.00417775
 38:  -0.00657744  -0.00450540  -0.00293120
 39:  -0.02594719   0.00157690   0.00708177
 40:  -0.00212414   0.00894613  -0.01423442
 41:  -0.00828607  -0.00310233   0.00644469
 42:  -0.00742108  -0.01315361  -0.01833515
 43:  -0.00336321   0.01129571   0.00232907
 44:   0.00623719   0.00222884  -0.00538122
 45:  -0.00602177   0.02093209  -0.01578646
 46:  -0.03976404   0.00363354  -0.01549405
 47:   0.02268526  -0.02141198   0.01690051
 48:   0.00241181  -0.00418625  -0.01875471
 49:   0.01005961   0.00890468  -0.00550428
 50:   0.00020172  -0.01214281   0.01605523
 51:   0.00315810   0.00177687   0.00332955
 52:  -0.00675265   0.00604273  -0.00124862
 53:   0.01375938   0.00119213   0.02016901
 54:  -0.00766582  -0.00429378  -0.00223914
 55:  -0.00202257   0.01824465   0.00300139
 56:   0.00482184   0.00528323   0.00142608
 57:  -0.01250955  -0.00326735  -0.00193275
 58:   0.00991761  -0.01573772   0.00453151
 59:   0.00958605  -0.00476474  -0.00456153
 60:   0.01720922   0.01687945   0.01333315
 61:   0.01496050  -0.00723807   0.00559272
 62:  -0.01628590   0.02791489   0.01309509
 63:  -0.00758740  -0.00708360   0.00211486
 64:   0.00046265  -0.00100451  -0.02007442
 65:   0.00463424  -0.00205084  -0.00771215
 66:   0.00693018   0.00086006   0.02240282
 67:   0.01055488  -0.00078506  -0.00853527
 68:  -0.02377561   0.00236817   0.00652880
 69:   0.01306374  -0.01448893  -0.00671111
 70:  -0.00123327  -0.00550983  -0.00299239
 71:  -0.00548832   0.00510147  -0.00995225
 72:  -0.00072597  -0.00850201  -0.00452446
 73:  -0.00416827   0.00120982   0.00510763
 74:  -0.00746170  -0.00743481  -0.00810977
 75:   0.00295922  -0.01806139  -0.00956413
 76:  -0.04186593  -0.01385571  -0.02872428
 77:   0.03150563   0.02424668  -0.02434441
 78:  -0.02938603   0.00569881  -0.03053741
 79:  -0.00296658   0.01853260  -0.02280326
 80:  -0.01324927   0.01443486  -0.01584260
 81:   0.01131335   0.00458501   0.02367256
 82:   0.02392349  -0.00706494   0.02226594
 83:  -0.02075858   0.00268947   0.03552475
 84:  -0.00654667   0.00227129  -0.00097529
 85:   0.00076114  -0.00833305   0.01189812
 86:   0.01115789  -0.00406101   0.02045116
 87:   0.02143413   0.01197632   0.00801990
 88:   0.00524459  -0.00969280   0.00442029
 89:   0.00742443  -0.02370431   0.00607747

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.258931
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.289684083371
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (30.743057, 26.991230 34.611168)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.09411       0.01007      -0.85692
Nuclear contribution   :      0.06427       0.04820       0.70694
                        -----------------------------------------
Total Dipole Moment    :     -0.02984       0.05827      -0.14998
                        -----------------------------------------
Magnitude (a.u.)       :      0.16364
Magnitude (Debye)      :      0.41595



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002175     0.001779 
Rotational constants in MHz :   131.767995    65.196578    53.346802 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.084209    -0.135948    -0.034725 
x,y,z [Debye]:    -0.214043    -0.345552    -0.088264 

 

                         *** MP2 UNRELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (30.743057, 26.991230 34.611168)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.09468       0.01035      -0.85568
Nuclear contribution   :      0.06427       0.04820       0.70694
                        -----------------------------------------
Total Dipole Moment    :     -0.03041       0.05855      -0.14874
                        -----------------------------------------
Magnitude (a.u.)       :      0.16271
Magnitude (Debye)      :      0.41359



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002175     0.001779 
Rotational constants in MHz :   131.767995    65.196578    53.346802 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.083835    -0.135368    -0.033515 
x,y,z [Debye]:    -0.213093    -0.344078    -0.085188 

 

                           *** MP2 RELAXED DENSITY ***

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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (30.743057, 26.991230 34.611168)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.08958       0.01744      -0.80322
Nuclear contribution   :      0.06427       0.04820       0.70694
                        -----------------------------------------
Total Dipole Moment    :     -0.02531       0.06564      -0.09628
                        -----------------------------------------
Magnitude (a.u.)       :      0.11924
Magnitude (Debye)      :      0.30309



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002175     0.001779 
Rotational constants in MHz :   131.767995    65.196578    53.346802 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.075642    -0.092107    -0.003690 
x,y,z [Debye]:    -0.192266    -0.234116    -0.009380 

 

Timings for individual modules:

Sum of individual times         ...     2079.955 sec (=  34.666 min)
GTO integral calculation        ...        8.507 sec (=   0.142 min)   0.4 %
SCF iterations                  ...      255.809 sec (=   4.263 min)  12.3 %
MP2 module                      ...     1815.639 sec (=  30.261 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 46 seconds 586 msec
