
                                 *****************
                                 * 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  22.52  22.36  21.96  #1
| 14>   C  22.72  21.66  20.56  #2
| 15>   C  23.56  22.66  19.74  #3
| 16>   C  24.01  23.84  20.67  #4
| 17>   C  23.14  23.79  21.89  #5
| 18>   H  22.96  21.8  22.79  #6
| 19>   H  21.48  22.29  22.26  #7
| 20>   H  21.79  21.44  20.1  #8
| 21>   H  23.24  20.68  20.74  #9
| 22>   H  22.91  23.19  19.07  #10
| 23>   H  24.38  22.21  19.23  #11
| 24>   H  23.99  24.81  20.14  #12
| 25>   H  25.06  23.91  20.79  #13
| 26>   H  22.3  24.48  21.77  #14
| 27>   H  23.65  23.86  22.81  #15
| 28>   C  26.61  26.32  19.19  #16
| 29>   C  25.65  27.3  19.93  #17
| 30>   C  24.72  27.92  18.79  #18
| 31>   C  25.27  27.47  17.38  #19
| 32>   C  26.25  26.34  17.62  #20
| 33>   H  26.42  25.33  19.6  #21
| 34>   H  27.68  26.61  19.36  #22
| 35>   H  26.18  28.05  20.52  #23
| 36>   H  25.1  26.76  20.79  #24
| 37>   H  24.65  29.01  18.72  #25
| 38>   H  23.72  27.55  19.04  #26
| 39>   H  25.8  28.28  16.93  #27
| 40>   H  24.49  27.15  16.73  #28
| 41>   H  27.18  26.46  17.09  #29
| 42>   H  25.9  25.38  17.29  #30
| 43>   C  26.48  21.72  22.75  #31
| 44>   C  27.33  21.93  21.54  #32
| 45>   C  28.13  23.19  21.8  #33
| 46>   C  27.55  23.87  23.1  #34
| 47>   C  26.67  22.87  23.81  #35
| 48>   H  26.68  20.76  23.26  #36
| 49>   H  25.48  21.67  22.48  #37
| 50>   H  26.58  22.06  20.72  #38
| 51>   H  27.75  21.04  21.19  #39
| 52>   H  28.16  23.85  20.96  #40
| 53>   H  29.12  22.8  21.93  #41
| 54>   H  27.1  24.78  22.88  #42
| 55>   H  28.42  24.07  23.73  #43
| 56>   H  25.61  23.26  24  #44
| 57>   H  27.1  22.55  24.72  #45
| 58>   C  24.84  21.05  16.94  #46
| 59>   C  24.86  19.83  17.87  #47
| 60>   C  25.79  18.78  17.23  #48
| 61>   C  25.85  19.06  15.74  #49
| 62>   C  25.45  20.53  15.6  #50
| 63>   H  25.29  21.97  17.22  #51
| 64>   H  23.81  21.41  16.73  #52
| 65>   H  23.79  19.54  17.83  #53
| 66>   H  25.11  20.24  18.88  #54
| 67>   H  25.43  17.79  17.46  #55
| 68>   H  26.79  18.77  17.77  #56
| 69>   H  25.19  18.37  15.16  #57
| 70>   H  26.91  19.05  15.44  #58
| 71>   H  24.69  20.61  14.85  #59
| 72>   H  26.27  21.08  15.3  #60
| 73>   C  21.32  24.76  17.78  #61
| 74>   C  20.1  25.25  16.96  #62
| 75>   C  18.96  25.51  17.96  #63
| 76>   C  19.31  24.87  19.28  #64
| 77>   C  20.7  24.21  19.11  #65
| 78>   H  22.02  25.63  17.87  #66
| 79>   H  21.8  23.98  17.12  #67
| 80>   H  19.94  24.56  16.15  #68
| 81>   H  20.32  26.25  16.6  #69
| 82>   H  18.08  25.3  17.43  #70
| 83>   H  18.8  26.56  18.14  #71
| 84>   H  18.55  24.13  19.48  #72
| 85>   H  19.2  25.51  20.1  #73
| 86>   H  20.71  23.1  19.13  #74
| 87>   H  21.27  24.59  19.97  #75
| 88>   C  22.25  25.36  25.51  #76
| 89>   C  21.58  24.06  25.81  #77
| 90>   C  22.21  23.5  27.09  #78
| 91>   C  23.11  24.7  27.72  #79
| 92>   C  22.95  25.84  26.82  #80
| 93>   H  21.52  26.13  25.27  #81
| 94>   H  22.95  25.35  24.62  #82
| 95>   H  21.73  23.37  25  #83
| 96>   H  20.53  24.28  26.04  #84
| 97>   H  22.89  22.67  26.9  #85
| 98>   H  21.52  23.06  27.81  #86
| 99>   H  24.14  24.43  27.74  #87
|100>   H  22.78  25.02  28.68  #88
|101>   H  23.98  26.22  26.68  #89
|102>   H  22.4  26.66  27.31  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.520000   22.360000   21.960000
  C     22.720000   21.660000   20.560000
  C     23.560000   22.660000   19.740000
  C     24.010000   23.840000   20.670000
  C     23.140000   23.790000   21.890000
  H     22.960000   21.800000   22.790000
  H     21.480000   22.290000   22.260000
  H     21.790000   21.440000   20.100000
  H     23.240000   20.680000   20.740000
  H     22.910000   23.190000   19.070000
  H     24.380000   22.210000   19.230000
  H     23.990000   24.810000   20.140000
  H     25.060000   23.910000   20.790000
  H     22.300000   24.480000   21.770000
  H     23.650000   23.860000   22.810000
  C     26.610000   26.320000   19.190000
  C     25.650000   27.300000   19.930000
  C     24.720000   27.920000   18.790000
  C     25.270000   27.470000   17.380000
  C     26.250000   26.340000   17.620000
  H     26.420000   25.330000   19.600000
  H     27.680000   26.610000   19.360000
  H     26.180000   28.050000   20.520000
  H     25.100000   26.760000   20.790000
  H     24.650000   29.010000   18.720000
  H     23.720000   27.550000   19.040000
  H     25.800000   28.280000   16.930000
  H     24.490000   27.150000   16.730000
  H     27.180000   26.460000   17.090000
  H     25.900000   25.380000   17.290000
  C     26.480000   21.720000   22.750000
  C     27.330000   21.930000   21.540000
  C     28.130000   23.190000   21.800000
  C     27.550000   23.870000   23.100000
  C     26.670000   22.870000   23.810000
  H     26.680000   20.760000   23.260000
  H     25.480000   21.670000   22.480000
  H     26.580000   22.060000   20.720000
  H     27.750000   21.040000   21.190000
  H     28.160000   23.850000   20.960000
  H     29.120000   22.800000   21.930000
  H     27.100000   24.780000   22.880000
  H     28.420000   24.070000   23.730000
  H     25.610000   23.260000   24.000000
  H     27.100000   22.550000   24.720000
  C     24.840000   21.050000   16.940000
  C     24.860000   19.830000   17.870000
  C     25.790000   18.780000   17.230000
  C     25.850000   19.060000   15.740000
  C     25.450000   20.530000   15.600000
  H     25.290000   21.970000   17.220000
  H     23.810000   21.410000   16.730000
  H     23.790000   19.540000   17.830000
  H     25.110000   20.240000   18.880000
  H     25.430000   17.790000   17.460000
  H     26.790000   18.770000   17.770000
  H     25.190000   18.370000   15.160000
  H     26.910000   19.050000   15.440000
  H     24.690000   20.610000   14.850000
  H     26.270000   21.080000   15.300000
  C     21.320000   24.760000   17.780000
  C     20.100000   25.250000   16.960000
  C     18.960000   25.510000   17.960000
  C     19.310000   24.870000   19.280000
  C     20.700000   24.210000   19.110000
  H     22.020000   25.630000   17.870000
  H     21.800000   23.980000   17.120000
  H     19.940000   24.560000   16.150000
  H     20.320000   26.250000   16.600000
  H     18.080000   25.300000   17.430000
  H     18.800000   26.560000   18.140000
  H     18.550000   24.130000   19.480000
  H     19.200000   25.510000   20.100000
  H     20.710000   23.100000   19.130000
  H     21.270000   24.590000   19.970000
  C     22.250000   25.360000   25.510000
  C     21.580000   24.060000   25.810000
  C     22.210000   23.500000   27.090000
  C     23.110000   24.700000   27.720000
  C     22.950000   25.840000   26.820000
  H     21.520000   26.130000   25.270000
  H     22.950000   25.350000   24.620000
  H     21.730000   23.370000   25.000000
  H     20.530000   24.280000   26.040000
  H     22.890000   22.670000   26.900000
  H     21.520000   23.060000   27.810000
  H     24.140000   24.430000   27.740000
  H     22.780000   25.020000   28.680000
  H     23.980000   26.220000   26.680000
  H     22.400000   26.660000   27.310000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.556633   42.254276   41.498386
   1 C     6.0000    0    12.011   42.934578   40.931468   38.852769
   2 C     6.0000    0    12.011   44.521948   42.821194   37.303194
   3 C     6.0000    0    12.011   45.372324   45.051071   39.060639
   4 C     6.0000    0    12.011   43.728263   44.956585   41.366105
   5 H     1.0000    0     1.008   43.388112   41.196030   43.066859
   6 H     1.0000    0     1.008   40.591317   42.121996   42.065304
   7 H     1.0000    0     1.008   41.177132   40.515728   37.983495
   8 H     1.0000    0     1.008   43.917235   39.079536   39.192920
   9 H     1.0000    0     1.008   43.293626   43.822749   36.037077
  10 H     1.0000    0     1.008   46.071523   41.970817   36.339434
  11 H     1.0000    0     1.008   45.334530   46.884105   38.059084
  12 H     1.0000    0     1.008   47.356537   45.183352   39.287406
  13 H     1.0000    0     1.008   42.140893   46.260496   41.139338
  14 H     1.0000    0     1.008   44.692023   45.088866   43.104653
  15 C     6.0000    0    12.011   50.285612   49.737592   36.263845
  16 C     6.0000    0    12.011   48.471475   51.589523   37.662242
  17 C     6.0000    0    12.011   46.714030   52.761154   35.507954
  18 C     6.0000    0    12.011   47.753379   51.910777   32.843440
  19 C     6.0000    0    12.011   49.605311   49.775386   33.296974
  20 H     1.0000    0     1.008   49.926564   47.866763   37.038632
  21 H     1.0000    0     1.008   52.307619   50.285612   36.585098
  22 H     1.0000    0     1.008   49.473030   53.006818   38.777180
  23 H     1.0000    0     1.008   47.432126   50.569071   39.287406
  24 H     1.0000    0     1.008   46.581749   54.820955   35.375673
  25 H     1.0000    0     1.008   44.824304   52.061955   35.980386
  26 H     1.0000    0     1.008   48.754934   53.441455   31.993063
  27 H     1.0000    0     1.008   46.279393   51.306065   31.615118
  28 H     1.0000    0     1.008   51.362756   50.002154   32.295420
  29 H     1.0000    0     1.008   48.943907   47.961249   32.673365
  30 C     6.0000    0    12.011   50.039948   41.044852   42.991270
  31 C     6.0000    0    12.011   51.646215   41.441694   40.704701
  32 C     6.0000    0    12.011   53.157996   43.822749   41.196030
  33 C     6.0000    0    12.011   52.061955   45.107763   43.652674
  34 C     6.0000    0    12.011   50.398996   43.218037   44.994379
  35 H     1.0000    0     1.008   50.417893   39.230715   43.955030
  36 H     1.0000    0     1.008   48.150222   40.950365   42.481043
  37 H     1.0000    0     1.008   50.228921   41.687359   39.155125
  38 H     1.0000    0     1.008   52.439900   39.759838   40.043297
  39 H     1.0000    0     1.008   53.214688   45.069968   39.608660
  40 H     1.0000    0     1.008   55.028825   43.085756   41.441694
  41 H     1.0000    0     1.008   51.211578   46.827414   43.236934
  42 H     1.0000    0     1.008   53.706017   45.485708   44.843201
  43 H     1.0000    0     1.008   48.395886   43.955030   45.353427
  44 H     1.0000    0     1.008   51.211578   42.613324   46.714030
  45 C     6.0000    0    12.011   46.940797   39.778735   32.011961
  46 C     6.0000    0    12.011   46.978592   37.473269   33.769406
  47 C     6.0000    0    12.011   48.736037   35.489057   32.559981
  48 C     6.0000    0    12.011   48.849421   36.018180   29.744289
  49 C     6.0000    0    12.011   48.093530   38.796078   29.479728
  50 H     1.0000    0     1.008   47.791174   41.517283   32.541084
  51 H     1.0000    0     1.008   44.994379   40.459037   31.615118
  52 H     1.0000    0     1.008   44.956585   36.925249   33.693817
  53 H     1.0000    0     1.008   47.451023   38.248057   35.678029
  54 H     1.0000    0     1.008   48.055736   33.618228   32.994618
  55 H     1.0000    0     1.008   50.625763   35.470160   33.580433
  56 H     1.0000    0     1.008   47.602201   34.714269   28.648248
  57 H     1.0000    0     1.008   50.852530   35.999283   29.177372
  58 H     1.0000    0     1.008   46.657338   38.947256   28.062433
  59 H     1.0000    0     1.008   49.643106   39.835427   28.912810
  60 C     6.0000    0    12.011   40.288961   46.789619   33.599331
  61 C     6.0000    0    12.011   37.983495   47.715585   32.049755
  62 C     6.0000    0    12.011   35.829207   48.206914   33.939481
  63 C     6.0000    0    12.011   36.490612   46.997489   36.433920
  64 C     6.0000    0    12.011   39.117331   45.750270   36.112666
  65 H     1.0000    0     1.008   41.611769   48.433681   33.769406
  66 H     1.0000    0     1.008   41.196030   45.315633   32.352111
  67 H     1.0000    0     1.008   37.681139   46.411674   30.519077
  68 H     1.0000    0     1.008   38.399235   49.605311   31.369454
  69 H     1.0000    0     1.008   34.166249   47.810071   32.937927
  70 H     1.0000    0     1.008   35.526851   50.191126   34.279632
  71 H     1.0000    0     1.008   35.054420   45.599092   36.811865
  72 H     1.0000    0     1.008   36.282742   48.206914   37.983495
  73 H     1.0000    0     1.008   39.136228   43.652674   36.150461
  74 H     1.0000    0     1.008   40.194475   46.468366   37.737831
  75 C     6.0000    0    12.011   42.046406   47.923455   48.206914
  76 C     6.0000    0    12.011   40.780290   45.466811   48.773832
  77 C     6.0000    0    12.011   41.970817   44.408564   51.192681
  78 C     6.0000    0    12.011   43.671571   46.676236   52.383208
  79 C     6.0000    0    12.011   43.369215   48.830523   50.682455
  80 H     1.0000    0     1.008   40.666906   49.378544   47.753379
  81 H     1.0000    0     1.008   43.369215   47.904557   46.525057
  82 H     1.0000    0     1.008   41.063749   44.162900   47.243153
  83 H     1.0000    0     1.008   38.796078   45.882551   49.208469
  84 H     1.0000    0     1.008   43.255831   42.840091   50.833633
  85 H     1.0000    0     1.008   40.666906   43.577085   52.553284
  86 H     1.0000    0     1.008   45.617989   46.166009   52.421003
  87 H     1.0000    0     1.008   43.047961   47.280948   54.197346
  88 H     1.0000    0     1.008   45.315633   49.548619   50.417893
  89 H     1.0000    0     1.008   42.329865   50.380099   51.608421

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.577973383806     0.00000000     0.00000000
 C      2   1   0     1.542076522096   104.66389428     0.00000000
 C      3   2   1     1.568374955169   109.20045634     7.03402360
 C      4   3   2     1.499266487320   106.91373630   343.45186573
 H      1   2   3     1.093663568013   113.27754115   242.05842829
 H      1   2   3     1.084665847162   109.77243010   133.40494060
 H      2   1   3     1.060613030280   111.44910438   238.22926779
 H      2   1   3     1.123921705458   107.65903032   121.04243333
 H      3   2   1     1.073452374351   108.79776475   258.89367184
 H      3   2   1     1.065363787633   113.57250907   133.32629592
 H      4   3   2     1.105531546361   111.75693456   217.89601681
 H      4   3   2     1.059150603078   113.66257588   116.84707231
 H      5   4   3     1.093663568013   109.59489484   264.16254992
 H      5   4   3     1.054229576515   115.28919554   132.27820503
 C     12   4   3     3.169700301290   123.14192490   253.93452661
 C     16  12   4     1.558717421472    69.39916312   227.69391322
 C     17  16  12     1.596527481755   105.30340452   269.34104427
 C     18  17  16     1.578955350857   108.90850949   351.81478866
 C     19  18  17     1.514892735477   107.24468213    14.25191152
 H     16  12   4     1.088255484709    46.32205207     9.02347315
 H     16  12   4     1.121561411604   150.03444233   323.61466584
 H     17  16  12     1.091558518816   112.92677420   144.71478430
 H     17  16  12     1.154859298789   110.66292247    35.22821686
 H     18  17  16     1.094486180817   118.01322379   233.10577269
 H     18  17  16     1.095171219490   103.75044269   114.97614364
 H     19  18  17     1.067473653071   109.45928385   257.14120849
 H     19  18  17     1.064565639122   112.06704172   135.40467677
 H     20  19  18     1.077125805094   113.42149825   227.63248797
 H     20  19  18     1.073778375644   114.03771959   109.76437284
 C     13   4   3     3.264061886668   117.06315560   284.66648239
 C     31  13   4     1.493552811252    70.53521494   138.96335420
 C     32  31  13     1.514991749152   106.16628247    81.58914796
 C     33  32  31     1.577593103433   107.80442710   350.29007966
 C     34  33  32     1.509470105699   108.44401471    14.39463043
 H     31  13   4     1.105305387664   159.80546336    34.69644338
 H     31  13   4     1.037014946855    57.07743486     7.33383132
 H     32  31  13     1.118838683636   103.21463339   323.04644756
 H     32  31  13     1.044509454242   112.36499771   219.56095707
 H     33  32  31     1.068690787833   113.17633534   224.47649918
 H     33  32  31     1.071960820180   101.88276505   109.83194621
 H     34  33  32     1.038749247894   111.24490621   246.58111421
 H     34  33  32     1.092611550369   105.14714874   130.08347709
 H     35  34  33     1.145338377948   113.07861411   235.06869347
 H     35  34  33     1.056124992603   111.63246790   110.79748422
 C     11   3   2     2.607930213790   138.07249308    87.85116497
 C     46  11   3     1.534177303965    79.84686120   253.49242434
 C     47  46  11     1.541752249877   107.32569942   208.43334119
 C     48  47  46     1.517267280343   107.80777374   336.35793650
 C     49  48  47     1.529869275461   104.88309332    22.07893654
 H     46  11   3     1.061743848581    57.16466862   115.01264031
 H     46  11   3     1.111125555462    81.85595652     8.32813744
 H     47  46  11     1.109324118551    99.98865711    90.49559186
 H     47  46  11     1.118346994452   105.00114588   336.36361821
 H     48  47  46     1.078239305535   109.59461215   212.88689860
 H     48  47  46     1.136529806032   109.84683190   103.22210447
 H     49  48  47     1.117183959785   111.86943238   259.18029139
 H     49  48  47     1.101680534456   107.68544339   131.97795908
 H     50  49  48     1.070747402518   108.75180512   229.77408399
 H     50  49  48     1.031939920732   109.32714882   111.23143122
 C     10   3   2     2.580135655348   170.28082601    92.57147462
 C     61  10   3     1.549483785007   160.42859733   232.39763792
 C     62  61  10     1.538570765353   107.02987510    82.55987883
 C     63  62  61     1.508144555406   108.97795629   345.49369125
 C     64  63  62     1.548095604283   107.04836805     0.59839908
 H     61  10   3     1.120267825120    92.71273015    57.04969217
 H     61  10   3     1.128893263334    67.03593250   166.04805048
 H     62  61  10     1.076011152359   108.22011122   312.95047236
 H     62  61  10     1.085357084097   107.89660229   191.81592594
 H     63  62  61     1.048522770377   105.03920916   211.30325377
 H     63  62  61     1.077265055592   112.54198475   104.72538449
 H     64  63  62     1.079444301481   106.83928126   241.48776583
 H     64  63  62     1.045992351788   113.70889730   130.30630626
 H     65  64  63     1.110225202380   115.61697565   248.54120132
 H     65  64  63     1.099499886312   103.42888586   129.39261050
 C     15   5   4     3.391164991563   121.63228669   147.41389463
 C     76  15   5     1.492950099635    87.71337429    84.69656425
 C     77  76  15     1.532612149241   107.54860635   111.27365853
 C     78  77  76     1.626929623555   106.33761467    11.20509195
 C     79  78  77     1.461232356609   106.04315880     0.49486609
 H     76  15   5     1.087841900278   114.48592517   332.53727473
 H     76  15   5     1.132342704308    27.76018745   258.85310396
 H     77  76  15     1.074569681314   110.18270042   351.70796731
 H     77  76  15     1.097178198836   107.27766637   226.02112037
 H     78  77  76     1.089678851772   112.90527309   254.76399400
 H     78  77  76     1.090000000000   116.03741340   137.93224731
 H     79  78  77     1.064988262846   110.81132108   243.09311852
 H     79  78  77     1.064377752492   113.54687987   117.30852183
 H     80  79  78     1.106752004742   104.11536035   225.63601655
 H     80  79  78     1.102270384252   111.17485871   112.64156104

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.981937542010     0.00000000     0.00000000
 C      2   1   0     2.914102304311   104.66389428     0.00000000
 C      3   2   1     2.963799140570   109.20045634     7.03402360
 C      4   3   2     2.833203062800   106.91373630   343.45186573
 H      1   2   3     2.066724626193   113.27754115   242.05842829
 H      1   2   3     2.049721397954   109.77243010   133.40494060
 H      2   1   3     2.004268161298   111.44910438   238.22926779
 H      2   1   3     2.123904219286   107.65903032   121.04243333
 H      3   2   1     2.028531005331   108.79776475   258.89367184
 H      3   2   1     2.013245791624   113.57250907   133.32629592
 H      4   3   2     2.089151855033   111.75693456   217.89601681
 H      4   3   2     2.001504574395   113.66257588   116.84707231
 H      5   4   3     2.066724626193   109.59489484   264.16254992
 H      5   4   3     1.992205181894   115.28919554   132.27820503
 C     12   4   3     5.989865496046   123.14192490   253.93452661
 C     16  12   4     2.945549046754    69.39916312   227.69391322
 C     17  16  12     3.016999705797   105.30340452   269.34104427
 C     18  17  16     2.983793190809   108.90850949   351.81478866
 C     19  18  17     2.862732392318   107.24468213    14.25191152
 H     16  12   4     2.056504829838    46.32205207     9.02347315
 H     16  12   4     2.119443910306   150.03444233   323.61466584
 H     17  16  12     2.062746659711   112.92677420   144.71478430
 H     17  16  12     2.182367797924   110.66292247    35.22821686
 H     18  17  16     2.068279139106   118.01322379   233.10577269
 H     18  17  16     2.069573674589   103.75044269   114.97614364
 H     19  18  17     2.017232859480   109.45928385   257.14120849
 H     19  18  17     2.011737509524   112.06704172   135.40467677
 H     20  19  18     2.035472783408   113.42149825   227.63248797
 H     20  19  18     2.029147058493   114.03771959   109.76437284
 C     13   4   3     6.168183049973   117.06315560   284.66648239
 C     31  13   4     2.822405779815    70.53521494   138.96335420
 C     32  31  13     2.862919501048   106.16628247    81.58914796
 C     33  32  31     2.981218916252   107.80442710   350.29007966
 C     34  33  32     2.852485107113   108.44401471    14.39463043
 H     31  13   4     2.088724477033   159.80546336    34.69644338
 H     31  13   4     1.959674246338    57.07743486     7.33383132
 H     32  31  13     2.114298700109   103.21463339   323.04644756
 H     32  31  13     1.973836812808   112.36499771   219.56095707
 H     33  32  31     2.019532910850   113.17633534   224.47649918
 H     33  32  31     2.025712376433   101.88276505   109.83194621
 H     34  33  32     1.962951600336   111.24490621   246.58111421
 H     34  33  32     2.064736600957   105.14714874   130.08347709
 H     35  34  33     2.164375864991   113.07861411   235.06869347
 H     35  34  33     1.995786999209   111.63246790   110.79748422
 C     11   3   2     4.928273880442   138.07249308    87.85116497
 C     46  11   3     2.899174945371    79.84686120   253.49242434
 C     47  46  11     2.913489518624   107.32569942   208.43334119
 C     48  47  46     2.867219631808   107.80777374   336.35793650
 C     49  48  47     2.891033951322   104.88309332    22.07893654
 H     46  11   3     2.006405098194    57.16466862   115.01264031
 H     46  11   3     2.099723000224    81.85595652     8.32813744
 H     47  46  11     2.096318777816    99.98865711    90.49559186
 H     47  46  11     2.113369542208   105.00114588   336.36361821
 H     48  47  46     2.037576994290   109.59461215   212.88689860
 H     48  47  46     2.147730076440   109.84683190   103.22210447
 H     49  48  47     2.111171725203   111.86943238   259.18029139
 H     49  48  47     2.081874497194   107.68544339   131.97795908
 H     50  49  48     2.023419349367   108.75180512   229.77408399
 H     50  49  48     1.950083836844   109.32714882   111.23143122
 C     10   3   2     4.875749776974   170.28082601    92.57147462
 C     61  10   3     2.928100002615   160.42859733   232.39763792
 C     62  61  10     2.907477384175   107.02987510    82.55987883
 C     63  62  61     2.849980180081   108.97795629   345.49369125
 C     64  63  62     2.925476721222   107.04836805     0.59839908
 H     61  10   3     2.116999386121    92.71273015    57.04969217
 H     61  10   3     2.133299102129    67.03593250   166.04805048
 H     62  61  10     2.033366395003   108.22011122   312.95047236
 H     62  61  10     2.051027646455   107.89660229   191.81592594
 H     63  62  61     1.981420881194   105.03920916   211.30325377
 H     63  62  61     2.035735928713   112.54198475   104.72538449
 H     64  63  62     2.039854106621   106.83928126   241.48776583
 H     64  63  62     1.976639083056   113.70889730   130.30630626
 H     65  64  63     2.098021579476   115.61697565   248.54120132
 H     65  64  63     2.077753669407   103.42888586   129.39261050
 C     15   5   4     6.408373108995   121.63228669   147.41389463
 C     76  15   5     2.821266819920    87.71337429    84.69656425
 C     77  76  15     2.896217231585   107.54860635   111.27365853
 C     78  77  76     3.074451427682   106.33761467    11.20509195
 C     79  78  77     2.761328972015   106.04315880     0.49486609
 H     76  15   5     2.055723268530   114.48592517   332.53727473
 H     76  15   5     2.139817600886    27.76018745   258.85310396
 H     77  76  15     2.030642409499   110.18270042   351.70796731
 H     77  76  15     2.073366315908   107.27766637   226.02112037
 H     78  77  76     2.059194603776   112.90527309   254.76399400
 H     78  77  76     2.059801485974   116.03741340   137.93224731
 H     79  78  77     2.012536152620   110.81132108   243.09311852
 H     79  78  77     2.011382455249   113.54687987   117.30852183
 H     80  79  78     2.091458187130   104.11536035   225.63601655
 H     80  79  78     2.082989151769   111.17485871   112.64156104

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     88259
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    160204
          la=0 lb=0:  30917 shell pairs
          la=1 lb=0:  27869 shell pairs
          la=1 lb=1:   6322 shell pairs
          la=2 lb=0:  10256 shell pairs
          la=2 lb=1:   4529 shell pairs
          la=2 lb=2:    838 shell pairs
          la=3 lb=0:   4649 shell pairs
          la=3 lb=1:   2034 shell pairs
          la=3 lb=2:    692 shell pairs
          la=3 lb=3:    153 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=   3046.459736857216 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 124.3 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3046.4597368572 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                        ... 5.184e-05
Time for diagonalization                   ...    0.277 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.232 sec
Total time needed                          ...    0.520 sec

Time for model grid setup =    0.800 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 (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46627
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                  ...    94902
Total number of batches                      ...     1522
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
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                  ...   204447
Total number of batches                      ...     3239
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2272
UseSFitting                                  ... on

Time for X-Grid setup             =    4.188 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4101616892   0.000000000000 0.03375513  0.00042946  0.2233495 0.7000
  1  -1170.0444166428  -0.634254953644 0.02765065  0.00034492  0.1629269 0.7000
                               ***Turning on DIIS***
  2  -1170.4199896179  -0.375572975086 0.02095597  0.00023176  0.1209163 0.7000
  3  -1174.7789077677  -4.358918149862 0.05479826  0.00050897  0.0891330 0.0000
  4  -1170.9736508240   3.805256943731 0.00470516  0.00008919  0.0078157 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  -1171.21426437  -0.2406135499  0.000988  0.000988  0.002694  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19007374   0.0241906311  0.000390  0.000487  0.002197  0.000038
  7  -1171.19020121  -0.0001274641  0.000138  0.000306  0.000970  0.000015
  8  -1171.19022088  -0.0000196749  0.000044  0.000037  0.000232  0.000004
  9  -1171.19022209  -0.0000012123  0.000010  0.000012  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.659893642 Eh
New exchange energy                            =   -177.660072933 Eh
Exchange energy change after final integration =     -0.000179290 Eh
Total energy after final integration           =  -1171.190401375 Eh
Final COS-X integration done in                =    53.971 sec

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

Total Energy       :        -1171.19040137 Eh          -31869.71105 eV

Components:
Nuclear Repulsion  :         3046.45973686 Eh           82898.38391 eV
Electronic Energy  :        -4217.65013823 Eh         -114768.09496 eV
One Electron Energy:        -7645.77943752 Eh         -208052.23567 eV
Two Electron Energy:         3428.12929929 Eh           93284.14071 eV
Max COSX asymmetry :            0.00000537 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.23417013 Eh          -63735.43202 eV
Kinetic Energy     :         1171.04376876 Eh           31865.72097 eV
Virial Ratio       :            2.00012522


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

  Last Energy change         ...    9.3614e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9062e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3151e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7308e-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     -11.223229      -305.3996 
   1   2.0000     -11.219579      -305.3003 
   2   2.0000     -11.219560      -305.2997 
   3   2.0000     -11.218758      -305.2779 
   4   2.0000     -11.218474      -305.2702 
   5   2.0000     -11.214666      -305.1666 
   6   2.0000     -11.213825      -305.1437 
   7   2.0000     -11.212545      -305.1089 
   8   2.0000     -11.210940      -305.0652 
   9   2.0000     -11.210442      -305.0516 
  10   2.0000     -11.209846      -305.0354 
  11   2.0000     -11.208734      -305.0052 
  12   2.0000     -11.208706      -305.0044 
  13   2.0000     -11.207940      -304.9836 
  14   2.0000     -11.207566      -304.9734 
  15   2.0000     -11.205723      -304.9232 
  16   2.0000     -11.205409      -304.9147 
  17   2.0000     -11.204844      -304.8993 
  18   2.0000     -11.204085      -304.8786 
  19   2.0000     -11.203234      -304.8555 
  20   2.0000     -11.203157      -304.8534 
  21   2.0000     -11.202546      -304.8368 
  22   2.0000     -11.202112      -304.8250 
  23   2.0000     -11.201959      -304.8208 
  24   2.0000     -11.199075      -304.7423 
  25   2.0000     -11.197754      -304.7064 
  26   2.0000     -11.197741      -304.7060 
  27   2.0000     -11.197213      -304.6916 
  28   2.0000     -11.195928      -304.6567 
  29   2.0000     -11.194567      -304.6196 
  30   2.0000      -1.110658       -30.2225 
  31   2.0000      -1.110039       -30.2057 
  32   2.0000      -1.109414       -30.1887 
  33   2.0000      -1.108711       -30.1696 
  34   2.0000      -1.100814       -29.9547 
  35   2.0000      -1.091136       -29.6913 
  36   2.0000      -0.979352       -26.6495 
  37   2.0000      -0.973528       -26.4910 
  38   2.0000      -0.966985       -26.3130 
  39   2.0000      -0.966117       -26.2894 
  40   2.0000      -0.963275       -26.2120 
  41   2.0000      -0.961271       -26.1575 
  42   2.0000      -0.958931       -26.0939 
  43   2.0000      -0.956751       -26.0345 
  44   2.0000      -0.955473       -25.9997 
  45   2.0000      -0.952847       -25.9283 
  46   2.0000      -0.945111       -25.7178 
  47   2.0000      -0.942640       -25.6505 
  48   2.0000      -0.785628       -21.3780 
  49   2.0000      -0.782770       -21.3002 
  50   2.0000      -0.778751       -21.1909 
  51   2.0000      -0.776143       -21.1199 
  52   2.0000      -0.774362       -21.0715 
  53   2.0000      -0.772732       -21.0271 
  54   2.0000      -0.769524       -20.9398 
  55   2.0000      -0.768131       -20.9019 
  56   2.0000      -0.767509       -20.8850 
  57   2.0000      -0.766015       -20.8443 
  58   2.0000      -0.763009       -20.7625 
  59   2.0000      -0.756300       -20.5800 
  60   2.0000      -0.666751       -18.1432 
  61   2.0000      -0.657209       -17.8836 
  62   2.0000      -0.656099       -17.8534 
  63   2.0000      -0.654295       -17.8043 
  64   2.0000      -0.652146       -17.7458 
  65   2.0000      -0.648149       -17.6370 
  66   2.0000      -0.644585       -17.5400 
  67   2.0000      -0.642543       -17.4845 
  68   2.0000      -0.637117       -17.3368 
  69   2.0000      -0.633226       -17.2309 
  70   2.0000      -0.630862       -17.1666 
  71   2.0000      -0.628608       -17.1053 
  72   2.0000      -0.589275       -16.0350 
  73   2.0000      -0.587695       -15.9920 
  74   2.0000      -0.578111       -15.7312 
  75   2.0000      -0.575150       -15.6506 
  76   2.0000      -0.574556       -15.6345 
  77   2.0000      -0.572748       -15.5853 
  78   2.0000      -0.569099       -15.4860 
  79   2.0000      -0.564481       -15.3603 
  80   2.0000      -0.563646       -15.3376 
  81   2.0000      -0.562296       -15.3008 
  82   2.0000      -0.554645       -15.0926 
  83   2.0000      -0.552453       -15.0330 
  84   2.0000      -0.497359       -13.5338 
  85   2.0000      -0.496355       -13.5065 
  86   2.0000      -0.490981       -13.3603 
  87   2.0000      -0.486415       -13.2360 
  88   2.0000      -0.484978       -13.1969 
  89   2.0000      -0.482129       -13.1194 
  90   2.0000      -0.479344       -13.0436 
  91   2.0000      -0.476856       -12.9759 
  92   2.0000      -0.476723       -12.9723 
  93   2.0000      -0.475548       -12.9403 
  94   2.0000      -0.475277       -12.9329 
  95   2.0000      -0.472029       -12.8446 
  96   2.0000      -0.471183       -12.8215 
  97   2.0000      -0.466509       -12.6943 
  98   2.0000      -0.465393       -12.6640 
  99   2.0000      -0.464301       -12.6343 
 100   2.0000      -0.463832       -12.6215 
 101   2.0000      -0.460973       -12.5437 
 102   2.0000      -0.456029       -12.4092 
 103   2.0000      -0.455428       -12.3928 
 104   2.0000      -0.454218       -12.3599 
 105   2.0000      -0.451175       -12.2771 
 106   2.0000      -0.449333       -12.2270 
 107   2.0000      -0.447394       -12.1742 
 108   2.0000      -0.446707       -12.1555 
 109   2.0000      -0.444366       -12.0918 
 110   2.0000      -0.443177       -12.0595 
 111   2.0000      -0.440290       -11.9809 
 112   2.0000      -0.439266       -11.9530 
 113   2.0000      -0.438106       -11.9215 
 114   2.0000      -0.437080       -11.8936 
 115   2.0000      -0.434370       -11.8198 
 116   2.0000      -0.430014       -11.7013 
 117   2.0000      -0.427849       -11.6424 
 118   2.0000      -0.425410       -11.5760 
 119   2.0000      -0.423889       -11.5346 
 120   0.0000       0.108876         2.9627 
 121   0.0000       0.116678         3.1750 
 122   0.0000       0.123891         3.3713 
 123   0.0000       0.131411         3.5759 
 124   0.0000       0.136899         3.7252 
 125   0.0000       0.143260         3.8983 
 126   0.0000       0.148864         4.0508 
 127   0.0000       0.149440         4.0665 
 128   0.0000       0.153578         4.1791 
 129   0.0000       0.158582         4.3152 
 130   0.0000       0.161854         4.4043 
 131   0.0000       0.162879         4.4322 
 132   0.0000       0.167435         4.5561 
 133   0.0000       0.173019         4.7081 
 134   0.0000       0.176259         4.7963 
 135   0.0000       0.178186         4.8487 
 136   0.0000       0.180977         4.9246 
 137   0.0000       0.184195         5.0122 
 138   0.0000       0.189277         5.1505 
 139   0.0000       0.190040         5.1713 
 140   0.0000       0.191963         5.2236 
 141   0.0000       0.194766         5.2998 
 142   0.0000       0.197624         5.3776 
 143   0.0000       0.197985         5.3875 
 144   0.0000       0.202771         5.5177 
 145   0.0000       0.204702         5.5702 
 146   0.0000       0.205259         5.5854 
 147   0.0000       0.210015         5.7148 
 148   0.0000       0.210745         5.7347 
 149   0.0000       0.214666         5.8414 
 150   0.0000       0.216308         5.8860 
 151   0.0000       0.216979         5.9043 
 152   0.0000       0.221980         6.0404 
 153   0.0000       0.223676         6.0865 
 154   0.0000       0.229739         6.2515 
 155   0.0000       0.232388         6.3236 
 156   0.0000       0.238541         6.4910 
 157   0.0000       0.242282         6.5928 
 158   0.0000       0.243833         6.6350 
 159   0.0000       0.249295         6.7837 
 160   0.0000       0.253918         6.9095 
 161   0.0000       0.256224         6.9722 
 162   0.0000       0.257149         6.9974 
 163   0.0000       0.264734         7.2038 
 164   0.0000       0.266887         7.2624 
 165   0.0000       0.269689         7.3386 
 166   0.0000       0.270736         7.3671 
 167   0.0000       0.271614         7.3910 
 168   0.0000       0.276074         7.5124 
 169   0.0000       0.277298         7.5457 
 170   0.0000       0.280044         7.6204 
 171   0.0000       0.283040         7.7019 
 172   0.0000       0.283465         7.7135 
 173   0.0000       0.285295         7.7633 
 174   0.0000       0.287744         7.8299 
 175   0.0000       0.288967         7.8632 
 176   0.0000       0.289735         7.8841 
 177   0.0000       0.292993         7.9728 
 178   0.0000       0.294748         8.0205 
 179   0.0000       0.295802         8.0492 
 180   0.0000       0.299413         8.1474 
 181   0.0000       0.301574         8.2062 
 182   0.0000       0.302346         8.2273 
 183   0.0000       0.306689         8.3454 
 184   0.0000       0.308155         8.3853 
 185   0.0000       0.312512         8.5039 
 186   0.0000       0.314395         8.5551 
 187   0.0000       0.317132         8.6296 
 188   0.0000       0.320817         8.7299 
 189   0.0000       0.325128         8.8472 
 190   0.0000       0.327004         8.8982 
 191   0.0000       0.330899         9.0042 
 192   0.0000       0.332811         9.0563 
 193   0.0000       0.336202         9.1485 
 194   0.0000       0.339932         9.2500 
 195   0.0000       0.341112         9.2821 
 196   0.0000       0.345306         9.3962 
 197   0.0000       0.348212         9.4753 
 198   0.0000       0.349694         9.5157 
 199   0.0000       0.352349         9.5879 
 200   0.0000       0.357489         9.7278 
 201   0.0000       0.359695         9.7878 
 202   0.0000       0.362800         9.8723 
 203   0.0000       0.365440         9.9441 
 204   0.0000       0.367763        10.0073 
 205   0.0000       0.368686        10.0324 
 206   0.0000       0.374050        10.1784 
 207   0.0000       0.375398        10.2151 
 208   0.0000       0.378016        10.2863 
 209   0.0000       0.379485        10.3263 
 210   0.0000       0.384286        10.4570 
 211   0.0000       0.386307        10.5120 
 212   0.0000       0.390437        10.6243 
 213   0.0000       0.393699        10.7131 
 214   0.0000       0.397197        10.8083 
 215   0.0000       0.398633        10.8473 
 216   0.0000       0.403832        10.9888 
 217   0.0000       0.404927        11.0186 
 218   0.0000       0.407127        11.0785 
 219   0.0000       0.411533        11.1984 
 220   0.0000       0.413475        11.2512 
 221   0.0000       0.418128        11.3778 
 222   0.0000       0.423912        11.5352 
 223   0.0000       0.425337        11.5740 
 224   0.0000       0.428516        11.6605 
 225   0.0000       0.432447        11.7675 
 226   0.0000       0.438344        11.9280 
 227   0.0000       0.439244        11.9524 
 228   0.0000       0.443163        12.0591 
 229   0.0000       0.447044        12.1647 
 230   0.0000       0.451080        12.2745 
 231   0.0000       0.453158        12.3311 
 232   0.0000       0.459918        12.5150 
 233   0.0000       0.463022        12.5995 
 234   0.0000       0.467776        12.7288 
 235   0.0000       0.472678        12.8622 
 236   0.0000       0.478344        13.0164 
 237   0.0000       0.482764        13.1367 
 238   0.0000       0.484974        13.1968 
 239   0.0000       0.489954        13.3323 
 240   0.0000       0.494509        13.4563 
 241   0.0000       0.499675        13.5968 
 242   0.0000       0.505511        13.7557 
 243   0.0000       0.506517        13.7830 
 244   0.0000       0.511944        13.9307 
 245   0.0000       0.515109        14.0168 
 246   0.0000       0.516001        14.0411 
 247   0.0000       0.518431        14.1072 
 248   0.0000       0.519377        14.1330 
 249   0.0000       0.522276        14.2118 
 250   0.0000       0.528345        14.3770 
 251   0.0000       0.531526        14.4636 
 252   0.0000       0.533538        14.5183 
 253   0.0000       0.536853        14.6085 
 254   0.0000       0.539249        14.6737 
 255   0.0000       0.540507        14.7079 
 256   0.0000       0.543979        14.8024 
 257   0.0000       0.546550        14.8724 
 258   0.0000       0.551897        15.0179 
 259   0.0000       0.553296        15.0560 
 260   0.0000       0.555743        15.1225 
 261   0.0000       0.557609        15.1733 
 262   0.0000       0.558284        15.1917 
 263   0.0000       0.564580        15.3630 
 264   0.0000       0.565645        15.3920 
 265   0.0000       0.565863        15.3979 
 266   0.0000       0.571431        15.5494 
 267   0.0000       0.573406        15.6032 
 268   0.0000       0.576490        15.6871 
 269   0.0000       0.579550        15.7704 
 270   0.0000       0.580035        15.7836 
 271   0.0000       0.582246        15.8437 
 272   0.0000       0.584566        15.9068 
 273   0.0000       0.585914        15.9435 
 274   0.0000       0.586838        15.9687 
 275   0.0000       0.588429        16.0120 
 276   0.0000       0.589780        16.0487 
 277   0.0000       0.595210        16.1965 
 278   0.0000       0.596391        16.2286 
 279   0.0000       0.597958        16.2713 
 280   0.0000       0.600997        16.3539 
 281   0.0000       0.602353        16.3909 
 282   0.0000       0.603516        16.4225 
 283   0.0000       0.604863        16.4592 
 284   0.0000       0.606173        16.4948 
 285   0.0000       0.610113        16.6020 
 286   0.0000       0.610858        16.6223 
 287   0.0000       0.611607        16.6427 
 288   0.0000       0.612972        16.6798 
 289   0.0000       0.615563        16.7503 
 290   0.0000       0.616178        16.7671 
 291   0.0000       0.618145        16.8206 
 292   0.0000       0.620274        16.8785 
 293   0.0000       0.621386        16.9088 
 294   0.0000       0.622527        16.9398 
 295   0.0000       0.624650        16.9976 
 296   0.0000       0.629068        17.1178 
 297   0.0000       0.631895        17.1947 
 298   0.0000       0.632876        17.2214 
 299   0.0000       0.634969        17.2784 
 300   0.0000       0.638945        17.3866 
 301   0.0000       0.639544        17.4029 
 302   0.0000       0.645353        17.5609 
 303   0.0000       0.647589        17.6218 
 304   0.0000       0.651231        17.7209 
 305   0.0000       0.652424        17.7533 
 306   0.0000       0.655246        17.8302 
 307   0.0000       0.656388        17.8612 
 308   0.0000       0.660988        17.9864 
 309   0.0000       0.665582        18.1114 
 310   0.0000       0.667264        18.1572 
 311   0.0000       0.670285        18.2394 
 312   0.0000       0.673252        18.3201 
 313   0.0000       0.675348        18.3772 
 314   0.0000       0.676976        18.4214 
 315   0.0000       0.679676        18.4949 
 316   0.0000       0.683264        18.5926 
 317   0.0000       0.684526        18.6269 
 318   0.0000       0.687716        18.7137 
 319   0.0000       0.691931        18.8284 
 320   0.0000       0.694746        18.9050 
 321   0.0000       0.697037        18.9673 
 322   0.0000       0.698843        19.0165 
 323   0.0000       0.702432        19.1142 
 324   0.0000       0.706115        19.2144 
 325   0.0000       0.709569        19.3084 
 326   0.0000       0.712471        19.3873 
 327   0.0000       0.714560        19.4442 
 328   0.0000       0.715322        19.4649 
 329   0.0000       0.717037        19.5116 
 330   0.0000       0.719592        19.5811 
 331   0.0000       0.723155        19.6781 
 332   0.0000       0.725968        19.7546 
 333   0.0000       0.730903        19.8889 
 334   0.0000       0.730972        19.8908 
 335   0.0000       0.731499        19.9051 
 336   0.0000       0.736009        20.0278 
 337   0.0000       0.739632        20.1264 
 338   0.0000       0.742208        20.1965 
 339   0.0000       0.745048        20.2738 
 340   0.0000       0.745771        20.2935 
 341   0.0000       0.751632        20.4530 
 342   0.0000       0.752570        20.4785 
 343   0.0000       0.756829        20.5944 
 344   0.0000       0.760044        20.6818 
 345   0.0000       0.764027        20.7902 
 346   0.0000       0.768293        20.9063 
 347   0.0000       0.772885        21.0313 
 348   0.0000       0.776174        21.1208 
 349   0.0000       0.784657        21.3516 
 350   0.0000       0.787763        21.4361 
 351   0.0000       0.796600        21.6766 
 352   0.0000       0.797675        21.7058 
 353   0.0000       0.802481        21.8366 
 354   0.0000       0.811810        22.0905 
 355   0.0000       0.813311        22.1313 
 356   0.0000       0.816683        22.2231 
 357   0.0000       0.824099        22.4249 
 358   0.0000       0.825559        22.4646 
 359   0.0000       0.828893        22.5553 
 360   0.0000       0.831559        22.6279 
 361   0.0000       0.841511        22.8987 
 362   0.0000       0.844051        22.9678 
 363   0.0000       0.847326        23.0569 
 364   0.0000       0.851732        23.1768 
 365   0.0000       0.857590        23.3362 
 366   0.0000       0.861791        23.4505 
 367   0.0000       0.867063        23.5940 
 368   0.0000       0.868127        23.6229 
 369   0.0000       0.870483        23.6870 
 370   0.0000       0.873778        23.7767 
 371   0.0000       0.879567        23.9342 
 372   0.0000       0.882434        24.0123 
 373   0.0000       0.884149        24.0589 
 374   0.0000       0.890063        24.2198 
 375   0.0000       0.893594        24.3159 
 376   0.0000       0.898028        24.4366 
 377   0.0000       0.907210        24.6864 
 378   0.0000       0.910073        24.7643 
 379   0.0000       0.915297        24.9065 
 380   0.0000       0.922256        25.0959 
 381   0.0000       0.925857        25.1938 
 382   0.0000       0.929946        25.3051 
 383   0.0000       0.940816        25.6009 
 384   0.0000       0.950086        25.8532 
 385   0.0000       0.955124        25.9903 
 386   0.0000       0.966266        26.2934 
 387   0.0000       0.974269        26.5112 
 388   0.0000       0.979762        26.6607 
 389   0.0000       0.983192        26.7540 
 390   0.0000       0.995655        27.0932 
 391   0.0000       0.999910        27.2089 
 392   0.0000       1.003450        27.3053 
 393   0.0000       1.013218        27.5711 
 394   0.0000       1.030062        28.0294 
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 1066   0.0000       4.082913       111.1017 
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 1080   0.0000       4.180322       113.7523 
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 1091   0.0000       4.226562       115.0106 
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 1126   0.0000       4.380156       119.1901 
 1127   0.0000       4.389100       119.4335 
 1128   0.0000       4.390843       119.4809 
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 1187   0.0000       4.792987       130.4238 
 1188   0.0000       4.806366       130.7879 
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 1204   0.0000       4.969648       135.2310 
 1205   0.0000       4.977846       135.4541 
 1206   0.0000       4.982664       135.5852 
 1207   0.0000       4.999907       136.0544 
 1208   0.0000       5.025135       136.7409 
 1209   0.0000       5.057005       137.6081 
 1210   0.0000       5.057417       137.6193 
 1211   0.0000       5.059797       137.6841 
 1212   0.0000       5.072913       138.0410 
 1213   0.0000       5.083295       138.3235 
 1214   0.0000       5.101631       138.8224 
 1215   0.0000       5.107981       138.9952 
 1216   0.0000       5.113147       139.1358 
 1217   0.0000       5.127584       139.5287 
 1218   0.0000       5.134140       139.7071 
 1219   0.0000       5.139547       139.8542 
 1220   0.0000       5.153070       140.2222 
 1221   0.0000       5.174449       140.8039 
 1222   0.0000       5.182615       141.0261 
 1223   0.0000       5.189682       141.2184 
 1224   0.0000       5.207257       141.6967 
 1225   0.0000       5.215639       141.9248 
 1226   0.0000       5.219651       142.0339 
 1227   0.0000       5.230389       142.3261 
 1228   0.0000       5.239473       142.5733 
 1229   0.0000       5.240842       142.6106 
 1230   0.0000       5.251253       142.8939 
 1231   0.0000       5.258653       143.0952 
 1232   0.0000       5.271727       143.4510 
 1233   0.0000       5.277340       143.6037 
 1234   0.0000       5.280020       143.6766 
 1235   0.0000       5.289980       143.9477 
 1236   0.0000       5.295680       144.1028 
 1237   0.0000       5.299215       144.1990 
 1238   0.0000       5.314882       144.6253 
 1239   0.0000       5.320911       144.7894 
 1240   0.0000       5.327382       144.9654 
 1241   0.0000       5.330918       145.0617 
 1242   0.0000       5.342990       145.3902 
 1243   0.0000       5.348621       145.5434 
 1244   0.0000       5.354720       145.7093 
 1245   0.0000       5.361132       145.8838 
 1246   0.0000       5.375459       146.2737 
 1247   0.0000       5.387149       146.5918 
 1248   0.0000       5.389372       146.6523 
 1249   0.0000       5.390971       146.6958 
 1250   0.0000       5.401228       146.9749 
 1251   0.0000       5.411924       147.2659 
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 1253   0.0000       5.422807       147.5621 
 1254   0.0000       5.429400       147.7415 
 1255   0.0000       5.439648       148.0204 
 1256   0.0000       5.446208       148.1988 
 1257   0.0000       5.452046       148.3577 
 1258   0.0000       5.475873       149.0061 
 1259   0.0000       5.515743       150.0910 
 1260   0.0000      23.283314       633.5712 
 1261   0.0000      23.290022       633.7537 
 1262   0.0000      23.333039       634.9243 
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 1265   0.0000      23.505543       639.6184 
 1266   0.0000      23.539974       640.5553 
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 1268   0.0000      23.583527       641.7404 
 1269   0.0000      23.591052       641.9452 
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 1272   0.0000      23.613847       642.5655 
 1273   0.0000      23.617599       642.6675 
 1274   0.0000      23.639341       643.2592 
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 1276   0.0000      23.662309       643.8842 
 1277   0.0000      23.678065       644.3129 
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 1280   0.0000      23.713851       645.2867 
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 1282   0.0000      23.723339       645.5449 
 1283   0.0000      23.748457       646.2284 
 1284   0.0000      23.764207       646.6570 
 1285   0.0000      23.771125       646.8452 
 1286   0.0000      23.804095       647.7424 
 1287   0.0000      23.813513       647.9986 
 1288   0.0000      23.826365       648.3483 
 1289   0.0000      23.858084       649.2115 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.224269
   1 C :   -0.195289
   2 C :   -0.067646
   3 C :   -0.217022
   4 C :   -0.108672
   5 H :    0.088607
   6 H :    0.094675
   7 H :    0.089328
   8 H :    0.093554
   9 H :    0.059096
  10 H :    0.079258
  11 H :    0.078937
  12 H :    0.066307
  13 H :    0.094370
  14 H :    0.071160
  15 C :   -0.153943
  16 C :   -0.222213
  17 C :   -0.171687
  18 C :   -0.140077
  19 C :   -0.171563
  20 H :    0.066060
  21 H :    0.092560
  22 H :    0.097185
  23 H :    0.094060
  24 H :    0.093353
  25 H :    0.086344
  26 H :    0.084234
  27 H :    0.084866
  28 H :    0.079761
  29 H :    0.083127
  30 C :   -0.146818
  31 C :   -0.153411
  32 C :   -0.161485
  33 C :   -0.141660
  34 C :   -0.166931
  35 H :    0.077062
  36 H :    0.062265
  37 H :    0.046071
  38 H :    0.095224
  39 H :    0.088121
  40 H :    0.082137
  41 H :    0.091940
  42 H :    0.077676
  43 H :    0.059675
  44 H :    0.091457
  45 C :   -0.232244
  46 C :   -0.160084
  47 C :   -0.151994
  48 C :   -0.148076
  49 C :   -0.120917
  50 H :    0.087276
  51 H :    0.073652
  52 H :    0.083614
  53 H :    0.083268
  54 H :    0.082915
  55 H :    0.085387
  56 H :    0.093146
  57 H :    0.072486
  58 H :    0.072143
  59 H :    0.082117
  60 C :   -0.232741
  61 C :   -0.109511
  62 C :   -0.195001
  63 C :   -0.156666
  64 C :   -0.104109
  65 H :    0.086366
  66 H :    0.083519
  67 H :    0.088948
  68 H :    0.070121
  69 H :    0.089132
  70 H :    0.076551
  71 H :    0.075152
  72 H :    0.096186
  73 H :    0.092810
  74 H :    0.030299
  75 C :   -0.187549
  76 C :   -0.078304
  77 C :   -0.224554
  78 C :   -0.133058
  79 C :   -0.168339
  80 H :    0.074660
  81 H :    0.091452
  82 H :    0.070359
  83 H :    0.077754
  84 H :    0.081299
  85 H :    0.090793
  86 H :    0.076075
  87 H :    0.078082
  88 H :    0.071917
  89 H :    0.079886
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234214
   1 C :   -0.231892
   2 C :   -0.225292
   3 C :   -0.253852
   4 C :   -0.245717
   5 H :    0.113678
   6 H :    0.113942
   7 H :    0.108295
   8 H :    0.123133
   9 H :    0.131270
  10 H :    0.114231
  11 H :    0.126618
  12 H :    0.110669
  13 H :    0.124617
  14 H :    0.115719
  15 C :   -0.229987
  16 C :   -0.245892
  17 C :   -0.225095
  18 C :   -0.238446
  19 C :   -0.234855
  20 H :    0.114195
  21 H :    0.120732
  22 H :    0.112924
  23 H :    0.122449
  24 H :    0.118117
  25 H :    0.116922
  26 H :    0.119640
  27 H :    0.116789
  28 H :    0.116223
  29 H :    0.113823
  30 C :   -0.238850
  31 C :   -0.260531
  32 C :   -0.224898
  33 C :   -0.230551
  34 C :   -0.227611
  35 H :    0.120489
  36 H :    0.111786
  37 H :    0.128089
  38 H :    0.112306
  39 H :    0.115485
  40 H :    0.123224
  41 H :    0.109558
  42 H :    0.126063
  43 H :    0.126973
  44 H :    0.111938
  45 C :   -0.252225
  46 C :   -0.248442
  47 C :   -0.249812
  48 C :   -0.240883
  49 C :   -0.232291
  50 H :    0.107580
  51 H :    0.120708
  52 H :    0.132995
  53 H :    0.125250
  54 H :    0.118689
  55 H :    0.127460
  56 H :    0.126719
  57 H :    0.131394
  58 H :    0.118848
  59 H :    0.108467
  60 C :   -0.247207
  61 C :   -0.239293
  62 C :   -0.249593
  63 C :   -0.239209
  64 C :   -0.234736
  65 H :    0.123693
  66 H :    0.125544
  67 H :    0.115025
  68 H :    0.125438
  69 H :    0.115115
  70 H :    0.121090
  71 H :    0.124315
  72 H :    0.112898
  73 H :    0.128038
  74 H :    0.130056
  75 C :   -0.244580
  76 C :   -0.252264
  77 C :   -0.218636
  78 C :   -0.239643
  79 C :   -0.260011
  80 H :    0.122759
  81 H :    0.125002
  82 H :    0.124922
  83 H :    0.131075
  84 H :    0.116233
  85 H :    0.113386
  86 H :    0.117497
  87 H :    0.117675
  88 H :    0.127022
  89 H :    0.121721

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781800  s :     2.781800
      pz      :     0.996779  p :     3.029574
      px      :     1.030637
      py      :     1.002158
      dz2     :     0.077852  d :     0.385435
      dxz     :     0.064174
      dyz     :     0.103820
      dx2y2   :     0.081941
      dxy     :     0.057648
      f0      :     0.006610  f :     0.037405
      f+1     :     0.005013
      f-1     :     0.005736
      f+2     :     0.003496
      f-2     :     0.007057
      f+3     :     0.005474
      f-3     :     0.004020
  1 C s       :     2.779115  s :     2.779115
      pz      :     1.004665  p :     3.034557
      px      :     1.025213
      py      :     1.004679
      dz2     :     0.085859  d :     0.379818
      dxz     :     0.079672
      dyz     :     0.077089
      dx2y2   :     0.068221
      dxy     :     0.068977
      f0      :     0.006676  f :     0.038402
      f+1     :     0.004138
      f-1     :     0.008042
      f+2     :     0.007218
      f-2     :     0.004457
      f+3     :     0.005107
      f-3     :     0.002764
  2 C s       :     2.766035  s :     2.766035
      pz      :     1.013721  p :     3.037095
      px      :     1.023383
      py      :     0.999990
      dz2     :     0.048569  d :     0.382867
      dxz     :     0.089866
      dyz     :     0.095980
      dx2y2   :     0.064107
      dxy     :     0.084346
      f0      :     0.005408  f :     0.039295
      f+1     :     0.003641
      f-1     :     0.007471
      f+2     :     0.005158
      f-2     :     0.006323
      f+3     :     0.003187
      f-3     :     0.008106
  3 C s       :     2.758740  s :     2.758740
      pz      :     1.015231  p :     3.040743
      px      :     1.029336
      py      :     0.996177
      dz2     :     0.084312  d :     0.413053
      dxz     :     0.069639
      dyz     :     0.104672
      dx2y2   :     0.117313
      dxy     :     0.037117
      f0      :     0.007933  f :     0.041315
      f+1     :     0.006186
      f-1     :     0.004969
      f+2     :     0.005901
      f-2     :     0.007638
      f+3     :     0.004814
      f-3     :     0.003874
  4 C s       :     2.760230  s :     2.760230
      pz      :     1.020476  p :     3.039316
      px      :     1.015596
      py      :     1.003244
      dz2     :     0.102863  d :     0.403647
      dxz     :     0.078492
      dyz     :     0.062144
      dx2y2   :     0.059245
      dxy     :     0.100902
      f0      :     0.005970  f :     0.042524
      f+1     :     0.006734
      f-1     :     0.006673
      f+2     :     0.006979
      f-2     :     0.004762
      f+3     :     0.004180
      f-3     :     0.007227
  5 H s       :     0.826795  s :     0.826795
      pz      :     0.024232  p :     0.059527
      px      :     0.017484
      py      :     0.017812
  6 H s       :     0.824766  s :     0.824766
      pz      :     0.014987  p :     0.061292
      px      :     0.033367
      py      :     0.012939
  7 H s       :     0.827268  s :     0.827268
      pz      :     0.018166  p :     0.064438
      px      :     0.031461
      py      :     0.014811
  8 H s       :     0.822962  s :     0.822962
      pz      :     0.011690  p :     0.053905
      px      :     0.015644
      py      :     0.026571
  9 H s       :     0.803258  s :     0.803258
      pz      :     0.022206  p :     0.065472
      px      :     0.022553
      py      :     0.020714
 10 H s       :     0.821104  s :     0.821104
      pz      :     0.019511  p :     0.064665
      px      :     0.027565
      py      :     0.017589
 11 H s       :     0.815086  s :     0.815086
      pz      :     0.016398  p :     0.058296
      px      :     0.014152
      py      :     0.027746
 12 H s       :     0.821989  s :     0.821989
      pz      :     0.014850  p :     0.067342
      px      :     0.035582
      py      :     0.016910
 13 H s       :     0.816944  s :     0.816944
      pz      :     0.012158  p :     0.058439
      px      :     0.025467
      py      :     0.020814
 14 H s       :     0.819115  s :     0.819115
      pz      :     0.030694  p :     0.065166
      px      :     0.019117
      py      :     0.015355
 15 C s       :     2.798623  s :     2.798623
      pz      :     0.991451  p :     3.030728
      px      :     1.016041
      py      :     1.023236
      dz2     :     0.093922  d :     0.365118
      dxz     :     0.066159
      dyz     :     0.077884
      dx2y2   :     0.086626
      dxy     :     0.040528
      f0      :     0.004932  f :     0.035518
      f+1     :     0.007763
      f-1     :     0.005356
      f+2     :     0.005131
      f-2     :     0.005082
      f+3     :     0.003083
      f-3     :     0.004171
 16 C s       :     2.800778  s :     2.800778
      pz      :     0.989126  p :     3.036152
      px      :     1.020763
      py      :     1.026263
      dz2     :     0.054591  d :     0.373211
      dxz     :     0.097596
      dyz     :     0.096790
      dx2y2   :     0.051613
      dxy     :     0.072622
      f0      :     0.004974  f :     0.035752
      f+1     :     0.006480
      f-1     :     0.005767
      f+2     :     0.004159
      f-2     :     0.005282
      f+3     :     0.005600
      f-3     :     0.003489
 17 C s       :     2.796391  s :     2.796391
      pz      :     0.990478  p :     3.031114
      px      :     1.017287
      py      :     1.023349
      dz2     :     0.102911  d :     0.363037
      dxz     :     0.081808
      dyz     :     0.059692
      dx2y2   :     0.081210
      dxy     :     0.037416
      f0      :     0.005551  f :     0.034553
      f+1     :     0.006141
      f-1     :     0.006814
      f+2     :     0.003916
      f-2     :     0.006597
      f+3     :     0.001177
      f-3     :     0.004357
 18 C s       :     2.770117  s :     2.770117
      pz      :     0.993925  p :     3.036693
      px      :     1.019767
      py      :     1.023001
      dz2     :     0.062726  d :     0.391429
      dxz     :     0.099806
      dyz     :     0.083712
      dx2y2   :     0.065014
      dxy     :     0.080170
      f0      :     0.008451  f :     0.040207
      f+1     :     0.004542
      f-1     :     0.005232
      f+2     :     0.004339
      f-2     :     0.006340
      f+3     :     0.005428
      f-3     :     0.005876
 19 C s       :     2.778587  s :     2.778587
      pz      :     0.982682  p :     3.032737
      px      :     1.023905
      py      :     1.026151
      dz2     :     0.078796  d :     0.385277
      dxz     :     0.091025
      dyz     :     0.068708
      dx2y2   :     0.089018
      dxy     :     0.057730
      f0      :     0.007455  f :     0.038254
      f+1     :     0.004097
      f-1     :     0.006075
      f+2     :     0.005907
      f-2     :     0.004865
      f+3     :     0.005341
      f-3     :     0.004514
 20 H s       :     0.825130  s :     0.825130
      pz      :     0.016056  p :     0.060675
      px      :     0.013467
      py      :     0.031152
 21 H s       :     0.824384  s :     0.824384
      pz      :     0.011284  p :     0.054884
      px      :     0.031023
      py      :     0.012577
 22 H s       :     0.826529  s :     0.826529
      pz      :     0.018811  p :     0.060547
      px      :     0.018357
      py      :     0.023379
 23 H s       :     0.826667  s :     0.826667
      pz      :     0.021264  p :     0.050884
      px      :     0.014539
      py      :     0.015081
 24 H s       :     0.822433  s :     0.822433
      pz      :     0.012268  p :     0.059451
      px      :     0.012479
      py      :     0.034703
 25 H s       :     0.823632  s :     0.823632
      pz      :     0.013485  p :     0.059446
      px      :     0.030645
      py      :     0.015316
 26 H s       :     0.818211  s :     0.818211
      pz      :     0.016992  p :     0.062148
      px      :     0.019498
      py      :     0.025658
 27 H s       :     0.820178  s :     0.820178
      pz      :     0.021452  p :     0.063033
      px      :     0.025404
      py      :     0.016176
 28 H s       :     0.822404  s :     0.822404
      pz      :     0.018287  p :     0.061373
      px      :     0.029409
      py      :     0.013677
 29 H s       :     0.824052  s :     0.824052
      pz      :     0.015379  p :     0.062126
      px      :     0.016102
      py      :     0.030645
 30 C s       :     2.760580  s :     2.760580
      pz      :     1.004516  p :     3.019371
      px      :     1.024819
      py      :     0.990037
      dz2     :     0.094162  d :     0.416208
      dxz     :     0.076589
      dyz     :     0.108949
      dx2y2   :     0.097492
      dxy     :     0.039015
      f0      :     0.010376  f :     0.042691
      f+1     :     0.004960
      f-1     :     0.005558
      f+2     :     0.005515
      f-2     :     0.008113
      f+3     :     0.004973
      f-3     :     0.003195
 31 C s       :     2.752018  s :     2.752018
      pz      :     1.001163  p :     3.033594
      px      :     1.016174
      py      :     1.016257
      dz2     :     0.077107  d :     0.429140
      dxz     :     0.111664
      dyz     :     0.077405
      dx2y2   :     0.084427
      dxy     :     0.078538
      f0      :     0.007405  f :     0.045778
      f+1     :     0.006861
      f-1     :     0.005209
      f+2     :     0.009102
      f-2     :     0.006109
      f+3     :     0.005476
      f-3     :     0.005615
 32 C s       :     2.766944  s :     2.766944
      pz      :     0.999697  p :     3.026135
      px      :     1.020084
      py      :     1.006355
      dz2     :     0.077652  d :     0.391663
      dxz     :     0.046575
      dyz     :     0.108879
      dx2y2   :     0.085513
      dxy     :     0.073043
      f0      :     0.005289  f :     0.040155
      f+1     :     0.005965
      f-1     :     0.006088
      f+2     :     0.004433
      f-2     :     0.005892
      f+3     :     0.004400
      f-3     :     0.008088
 33 C s       :     2.765018  s :     2.765018
      pz      :     0.997810  p :     3.030109
      px      :     1.017753
      py      :     1.014546
      dz2     :     0.078063  d :     0.394577
      dxz     :     0.094028
      dyz     :     0.073436
      dx2y2   :     0.071291
      dxy     :     0.077759
      f0      :     0.006256  f :     0.040847
      f+1     :     0.003996
      f-1     :     0.007830
      f+2     :     0.007853
      f-2     :     0.004817
      f+3     :     0.006626
      f-3     :     0.003468
 34 C s       :     2.775935  s :     2.775935
      pz      :     1.009020  p :     3.022519
      px      :     1.002716
      py      :     1.010784
      dz2     :     0.081837  d :     0.388353
      dxz     :     0.066276
      dyz     :     0.087314
      dx2y2   :     0.079216
      dxy     :     0.073710
      f0      :     0.003566  f :     0.040804
      f+1     :     0.006164
      f-1     :     0.008182
      f+2     :     0.005382
      f-2     :     0.006636
      f+3     :     0.003405
      f-3     :     0.007470
 35 H s       :     0.823638  s :     0.823638
      pz      :     0.016034  p :     0.055873
      px      :     0.012947
      py      :     0.026893
 36 H s       :     0.820111  s :     0.820111
      pz      :     0.016739  p :     0.068103
      px      :     0.035054
      py      :     0.016310
 37 H s       :     0.817776  s :     0.817776
      pz      :     0.020770  p :     0.054135
      px      :     0.021422
      py      :     0.011944
 38 H s       :     0.819811  s :     0.819811
      pz      :     0.018357  p :     0.067883
      px      :     0.018709
      py      :     0.030817
 39 H s       :     0.822009  s :     0.822009
      pz      :     0.027484  p :     0.062506
      px      :     0.013957
      py      :     0.021066
 40 H s       :     0.814444  s :     0.814444
      pz      :     0.013592  p :     0.062332
      px      :     0.031010
      py      :     0.017731
 41 H s       :     0.822824  s :     0.822824
      pz      :     0.016246  p :     0.067617
      px      :     0.019428
      py      :     0.031943
 42 H s       :     0.816011  s :     0.816011
      pz      :     0.019246  p :     0.057926
      px      :     0.025806
      py      :     0.012873
 43 H s       :     0.822691  s :     0.822691
      pz      :     0.009935  p :     0.050336
      px      :     0.027784
      py      :     0.012617
 44 H s       :     0.823542  s :     0.823542
      pz      :     0.030256  p :     0.064520
      px      :     0.017984
      py      :     0.016280
 45 C s       :     2.774998  s :     2.774998
      pz      :     1.012193  p :     3.035671
      px      :     1.018930
      py      :     1.004548
      dz2     :     0.098328  d :     0.401132
      dxz     :     0.058414
      dyz     :     0.090566
      dx2y2   :     0.071281
      dxy     :     0.082544
      f0      :     0.007693  f :     0.040424
      f+1     :     0.004899
      f-1     :     0.007301
      f+2     :     0.005437
      f-2     :     0.006617
      f+3     :     0.005020
      f-3     :     0.003457
 46 C s       :     2.781300  s :     2.781300
      pz      :     1.003788  p :     3.027230
      px      :     1.012950
      py      :     1.010492
      dz2     :     0.098967  d :     0.399291
      dxz     :     0.034766
      dyz     :     0.089822
      dx2y2   :     0.098453
      dxy     :     0.077284
      f0      :     0.002985  f :     0.040622
      f+1     :     0.004339
      f-1     :     0.009177
      f+2     :     0.005626
      f-2     :     0.007418
      f+3     :     0.004896
      f-3     :     0.006181
 47 C s       :     2.774691  s :     2.774691
      pz      :     1.010332  p :     3.022196
      px      :     1.009533
      py      :     1.002331
      dz2     :     0.094929  d :     0.411989
      dxz     :     0.099670
      dyz     :     0.084292
      dx2y2   :     0.088654
      dxy     :     0.044446
      f0      :     0.006066  f :     0.040935
      f+1     :     0.006599
      f-1     :     0.009782
      f+2     :     0.006220
      f-2     :     0.004298
      f+3     :     0.005211
      f-3     :     0.002759
 48 C s       :     2.774622  s :     2.774622
      pz      :     1.006961  p :     3.022408
      px      :     1.006240
      py      :     1.009207
      dz2     :     0.084308  d :     0.400795
      dxz     :     0.073797
      dyz     :     0.100574
      dx2y2   :     0.078137
      dxy     :     0.063979
      f0      :     0.009156  f :     0.043058
      f+1     :     0.006475
      f-1     :     0.007476
      f+2     :     0.004113
      f-2     :     0.004943
      f+3     :     0.006414
      f-3     :     0.004481
 49 C s       :     2.762224  s :     2.762224
      pz      :     0.999578  p :     3.029123
      px      :     1.023328
      py      :     1.006217
      dz2     :     0.073166  d :     0.399455
      dxz     :     0.088839
      dyz     :     0.084375
      dx2y2   :     0.066667
      dxy     :     0.086408
      f0      :     0.007082  f :     0.041489
      f+1     :     0.004576
      f-1     :     0.006422
      f+2     :     0.008091
      f-2     :     0.003838
      f+3     :     0.004204
      f-3     :     0.007276
 50 H s       :     0.827166  s :     0.827166
      pz      :     0.015238  p :     0.065254
      px      :     0.019671
      py      :     0.030345
 51 H s       :     0.823539  s :     0.823539
      pz      :     0.012790  p :     0.055753
      px      :     0.029606
      py      :     0.013357
 52 H s       :     0.810470  s :     0.810470
      pz      :     0.011893  p :     0.056534
      px      :     0.031639
      py      :     0.013002
 53 H s       :     0.819033  s :     0.819033
      pz      :     0.029064  p :     0.055717
      px      :     0.011346
      py      :     0.015307
 54 H s       :     0.820477  s :     0.820477
      pz      :     0.013690  p :     0.060833
      px      :     0.016394
      py      :     0.030750
 55 H s       :     0.820716  s :     0.820716
      pz      :     0.014482  p :     0.051824
      px      :     0.026382
      py      :     0.010960
 56 H s       :     0.819059  s :     0.819059
      pz      :     0.016359  p :     0.054222
      px      :     0.018736
      py      :     0.019127
 57 H s       :     0.811738  s :     0.811738
      pz      :     0.012801  p :     0.056867
      px      :     0.031718
      py      :     0.012348
 58 H s       :     0.819537  s :     0.819537
      pz      :     0.023515  p :     0.061615
      px      :     0.024319
      py      :     0.013780
 59 H s       :     0.822873  s :     0.822873
      pz      :     0.017977  p :     0.068660
      px      :     0.029248
      py      :     0.021435
 60 C s       :     2.794696  s :     2.794696
      pz      :     1.002788  p :     3.029414
      px      :     1.011431
      py      :     1.015195
      dz2     :     0.081476  d :     0.384397
      dxz     :     0.092834
      dyz     :     0.075332
      dx2y2   :     0.036844
      dxy     :     0.097911
      f0      :     0.006209  f :     0.038700
      f+1     :     0.008443
      f-1     :     0.003203
      f+2     :     0.007612
      f-2     :     0.005137
      f+3     :     0.005316
      f-3     :     0.002779
 61 C s       :     2.773411  s :     2.773411
      pz      :     1.006780  p :     3.025589
      px      :     1.004929
      py      :     1.013881
      dz2     :     0.061429  d :     0.398955
      dxz     :     0.091452
      dyz     :     0.096000
      dx2y2   :     0.086514
      dxy     :     0.063561
      f0      :     0.005041  f :     0.041338
      f+1     :     0.009982
      f-1     :     0.003964
      f+2     :     0.005540
      f-2     :     0.005401
      f+3     :     0.005647
      f-3     :     0.005764
 62 C s       :     2.754461  s :     2.754461
      pz      :     1.007583  p :     3.032630
      px      :     1.007236
      py      :     1.017812
      dz2     :     0.097403  d :     0.419156
      dxz     :     0.118572
      dyz     :     0.070375
      dx2y2   :     0.092975
      dxy     :     0.039832
      f0      :     0.008701  f :     0.043346
      f+1     :     0.007466
      f-1     :     0.005752
      f+2     :     0.005999
      f-2     :     0.008265
      f+3     :     0.002653
      f-3     :     0.004509
 63 C s       :     2.757768  s :     2.757768
      pz      :     1.009788  p :     3.032273
      px      :     0.995364
      py      :     1.027121
      dz2     :     0.089319  d :     0.406624
      dxz     :     0.076513
      dyz     :     0.093864
      dx2y2   :     0.058289
      dxy     :     0.088640
      f0      :     0.007959  f :     0.042543
      f+1     :     0.007011
      f-1     :     0.005616
      f+2     :     0.007168
      f-2     :     0.004173
      f+3     :     0.006349
      f-3     :     0.004268
 64 C s       :     2.784031  s :     2.784031
      pz      :     1.000268  p :     3.028381
      px      :     1.012947
      py      :     1.015167
      dz2     :     0.084500  d :     0.383967
      dxz     :     0.103195
      dyz     :     0.043994
      dx2y2   :     0.093029
      dxy     :     0.059250
      f0      :     0.004987  f :     0.038357
      f+1     :     0.006100
      f-1     :     0.006306
      f+2     :     0.003200
      f-2     :     0.007726
      f+3     :     0.004218
      f-3     :     0.005819
 65 H s       :     0.820969  s :     0.820969
      pz      :     0.010588  p :     0.055338
      px      :     0.019583
      py      :     0.025168
 66 H s       :     0.820851  s :     0.820851
      pz      :     0.018489  p :     0.053605
      px      :     0.014320
      py      :     0.020796
 67 H s       :     0.823619  s :     0.823619
      pz      :     0.025655  p :     0.061356
      px      :     0.013241
      py      :     0.022460
 68 H s       :     0.814412  s :     0.814412
      pz      :     0.014528  p :     0.060150
      px      :     0.014817
      py      :     0.030805
 69 H s       :     0.817694  s :     0.817694
      pz      :     0.020372  p :     0.067192
      px      :     0.029561
      py      :     0.017259
 70 H s       :     0.818095  s :     0.818095
      pz      :     0.013613  p :     0.060815
      px      :     0.014645
      py      :     0.032557
 71 H s       :     0.815161  s :     0.815161
      pz      :     0.014204  p :     0.060525
      px      :     0.023089
      py      :     0.023232
 72 H s       :     0.820729  s :     0.820729
      pz      :     0.027428  p :     0.066374
      px      :     0.015068
      py      :     0.023878
 73 H s       :     0.814764  s :     0.814764
      pz      :     0.011482  p :     0.057198
      px      :     0.010958
      py      :     0.034759
 74 H s       :     0.810960  s :     0.810960
      pz      :     0.025715  p :     0.058984
      px      :     0.018385
      py      :     0.014884
 75 C s       :     2.774158  s :     2.774158
      pz      :     0.991968  p :     3.019237
      px      :     1.013887
      py      :     1.013382
      dz2     :     0.076083  d :     0.409274
      dxz     :     0.095147
      dyz     :     0.081064
      dx2y2   :     0.063588
      dxy     :     0.093393
      f0      :     0.006530  f :     0.041911
      f+1     :     0.005407
      f-1     :     0.006746
      f+2     :     0.006863
      f-2     :     0.004413
      f+3     :     0.004254
      f-3     :     0.007698
 76 C s       :     2.761901  s :     2.761901
      pz      :     1.005894  p :     3.031072
      px      :     1.008194
      py      :     1.016984
      dz2     :     0.083340  d :     0.414683
      dxz     :     0.050383
      dyz     :     0.117949
      dx2y2   :     0.100051
      dxy     :     0.062960
      f0      :     0.006531  f :     0.044609
      f+1     :     0.006244
      f-1     :     0.006695
      f+2     :     0.005391
      f-2     :     0.007194
      f+3     :     0.005763
      f-3     :     0.006791
 77 C s       :     2.790117  s :     2.790117
      pz      :     1.011032  p :     3.023077
      px      :     1.019723
      py      :     0.992322
      dz2     :     0.074751  d :     0.369425
      dxz     :     0.080060
      dyz     :     0.078730
      dx2y2   :     0.040677
      dxy     :     0.095207
      f0      :     0.006402  f :     0.036017
      f+1     :     0.003758
      f-1     :     0.007064
      f+2     :     0.005382
      f-2     :     0.004270
      f+3     :     0.005007
      f-3     :     0.004133
 78 C s       :     2.767153  s :     2.767153
      pz      :     1.017438  p :     3.028528
      px      :     1.003390
      py      :     1.007699
      dz2     :     0.100453  d :     0.401012
      dxz     :     0.039459
      dyz     :     0.085347
      dx2y2   :     0.087273
      dxy     :     0.088481
      f0      :     0.003573  f :     0.042950
      f+1     :     0.004781
      f-1     :     0.008893
      f+2     :     0.005094
      f-2     :     0.009121
      f+3     :     0.005923
      f-3     :     0.005565
 79 C s       :     2.766102  s :     2.766102
      pz      :     1.008498  p :     3.017970
      px      :     0.997202
      py      :     1.012270
      dz2     :     0.101740  d :     0.430378
      dxz     :     0.069773
      dyz     :     0.103245
      dx2y2   :     0.061058
      dxy     :     0.094562
      f0      :     0.008074  f :     0.045561
      f+1     :     0.004432
      f-1     :     0.008663
      f+2     :     0.006010
      f-2     :     0.008577
      f+3     :     0.004970
      f-3     :     0.004836
 80 H s       :     0.818434  s :     0.818434
      pz      :     0.013673  p :     0.058807
      px      :     0.022234
      py      :     0.022900
 81 H s       :     0.822258  s :     0.822258
      pz      :     0.023715  p :     0.052740
      px      :     0.019045
      py      :     0.009979
 82 H s       :     0.814364  s :     0.814364
      pz      :     0.025498  p :     0.060713
      px      :     0.013166
      py      :     0.022050
 83 H s       :     0.812282  s :     0.812282
      pz      :     0.012969  p :     0.056644
      px      :     0.030784
      py      :     0.012891
 84 H s       :     0.823863  s :     0.823863
      pz      :     0.013234  p :     0.059904
      px      :     0.021857
      py      :     0.024813
 85 H s       :     0.826440  s :     0.826440
      pz      :     0.022044  p :     0.060174
      px      :     0.021507
      py      :     0.016623
 86 H s       :     0.820145  s :     0.820145
      pz      :     0.013785  p :     0.062358
      px      :     0.033666
      py      :     0.014907
 87 H s       :     0.819471  s :     0.819471
      pz      :     0.030584  p :     0.062855
      px      :     0.015714
      py      :     0.016557
 88 H s       :     0.817321  s :     0.817321
      pz      :     0.011987  p :     0.055657
      px      :     0.029780
      py      :     0.013890
 89 H s       :     0.822266  s :     0.822266
      pz      :     0.015856  p :     0.056013
      px      :     0.017241
      py      :     0.022917


                      *****************************
                      * 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      6.2243     6.0000    -0.2243     3.8653     3.8653     0.0000
  1 C      6.1953     6.0000    -0.1953     3.9341     3.9341    -0.0000
  2 C      6.0676     6.0000    -0.0676     3.8879     3.8879    -0.0000
  3 C      6.2170     6.0000    -0.2170     3.8543     3.8543     0.0000
  4 C      6.1087     6.0000    -0.1087     3.9260     3.9260     0.0000
  5 H      0.9114     1.0000     0.0886     0.9670     0.9670    -0.0000
  6 H      0.9053     1.0000     0.0947     0.9728     0.9728     0.0000
  7 H      0.9107     1.0000     0.0893     0.9740     0.9740    -0.0000
  8 H      0.9064     1.0000     0.0936     0.9712     0.9712    -0.0000
  9 H      0.9409     1.0000     0.0591     0.9892     0.9892     0.0000
 10 H      0.9207     1.0000     0.0793     0.9640     0.9640     0.0000
 11 H      0.9211     1.0000     0.0789     0.9767     0.9767    -0.0000
 12 H      0.9337     1.0000     0.0663     0.9834     0.9834    -0.0000
 13 H      0.9056     1.0000     0.0944     0.9637     0.9637     0.0000
 14 H      0.9288     1.0000     0.0712     0.9778     0.9778    -0.0000
 15 C      6.1539     6.0000    -0.1539     3.8619     3.8619     0.0000
 16 C      6.2222     6.0000    -0.2222     3.8582     3.8582    -0.0000
 17 C      6.1717     6.0000    -0.1717     3.8790     3.8790     0.0000
 18 C      6.1401     6.0000    -0.1401     3.9029     3.9029    -0.0000
 19 C      6.1716     6.0000    -0.1716     3.8958     3.8958    -0.0000
 20 H      0.9339     1.0000     0.0661     0.9849     0.9849    -0.0000
 21 H      0.9074     1.0000     0.0926     0.9722     0.9722    -0.0000
 22 H      0.9028     1.0000     0.0972     0.9715     0.9715    -0.0000
 23 H      0.9059     1.0000     0.0941     0.9681     0.9681    -0.0000
 24 H      0.9066     1.0000     0.0934     0.9734     0.9734    -0.0000
 25 H      0.9137     1.0000     0.0863     0.9734     0.9734    -0.0000
 26 H      0.9158     1.0000     0.0842     0.9765     0.9765    -0.0000
 27 H      0.9151     1.0000     0.0849     0.9785     0.9785    -0.0000
 28 H      0.9202     1.0000     0.0798     0.9774     0.9774    -0.0000
 29 H      0.9169     1.0000     0.0831     0.9769     0.9769     0.0000
 30 C      6.1468     6.0000    -0.1468     3.8826     3.8826     0.0000
 31 C      6.1534     6.0000    -0.1534     3.8651     3.8651    -0.0000
 32 C      6.1615     6.0000    -0.1615     3.9119     3.9119    -0.0000
 33 C      6.1417     6.0000    -0.1417     3.9041     3.9041    -0.0000
 34 C      6.1669     6.0000    -0.1669     3.9175     3.9175    -0.0000
 35 H      0.9229     1.0000     0.0771     0.9727     0.9727    -0.0000
 36 H      0.9377     1.0000     0.0623     0.9909     0.9909    -0.0000
 37 H      0.9539     1.0000     0.0461     0.9754     0.9754    -0.0000
 38 H      0.9048     1.0000     0.0952     0.9750     0.9750    -0.0000
 39 H      0.9119     1.0000     0.0881     0.9833     0.9833    -0.0000
 40 H      0.9179     1.0000     0.0821     0.9751     0.9751    -0.0000
 41 H      0.9081     1.0000     0.0919     0.9756     0.9756    -0.0000
 42 H      0.9223     1.0000     0.0777     0.9750     0.9750    -0.0000
 43 H      0.9403     1.0000     0.0597     0.9807     0.9807    -0.0000
 44 H      0.9085     1.0000     0.0915     0.9757     0.9757     0.0000
 45 C      6.2322     6.0000    -0.2322     3.8652     3.8652    -0.0000
 46 C      6.1601     6.0000    -0.1601     3.8692     3.8692    -0.0000
 47 C      6.1520     6.0000    -0.1520     3.8968     3.8968     0.0000
 48 C      6.1481     6.0000    -0.1481     3.9257     3.9257    -0.0000
 49 C      6.1209     6.0000    -0.1209     3.8858     3.8858    -0.0000
 50 H      0.9127     1.0000     0.0873     0.9709     0.9709    -0.0000
 51 H      0.9263     1.0000     0.0737     0.9723     0.9723     0.0000
 52 H      0.9164     1.0000     0.0836     0.9753     0.9753    -0.0000
 53 H      0.9167     1.0000     0.0833     0.9801     0.9801    -0.0000
 54 H      0.9171     1.0000     0.0829     0.9796     0.9796    -0.0000
 55 H      0.9146     1.0000     0.0854     0.9723     0.9723    -0.0000
 56 H      0.9069     1.0000     0.0931     0.9713     0.9713     0.0000
 57 H      0.9275     1.0000     0.0725     0.9835     0.9835    -0.0000
 58 H      0.9279     1.0000     0.0721     0.9792     0.9792    -0.0000
 59 H      0.9179     1.0000     0.0821     0.9781     0.9781    -0.0000
 60 C      6.2327     6.0000    -0.2327     3.9262     3.9262    -0.0000
 61 C      6.1095     6.0000    -0.1095     3.8679     3.8679    -0.0000
 62 C      6.1950     6.0000    -0.1950     3.9181     3.9181    -0.0000
 63 C      6.1567     6.0000    -0.1567     3.9075     3.9075     0.0000
 64 C      6.1041     6.0000    -0.1041     3.8872     3.8872     0.0000
 65 H      0.9136     1.0000     0.0864     0.9760     0.9760    -0.0000
 66 H      0.9165     1.0000     0.0835     0.9829     0.9829    -0.0000
 67 H      0.9111     1.0000     0.0889     0.9741     0.9741    -0.0000
 68 H      0.9299     1.0000     0.0701     0.9799     0.9799     0.0000
 69 H      0.9109     1.0000     0.0891     0.9748     0.9748    -0.0000
 70 H      0.9234     1.0000     0.0766     0.9721     0.9721    -0.0000
 71 H      0.9248     1.0000     0.0752     0.9798     0.9798     0.0000
 72 H      0.9038     1.0000     0.0962     0.9716     0.9716     0.0000
 73 H      0.9072     1.0000     0.0928     0.9717     0.9717    -0.0000
 74 H      0.9697     1.0000     0.0303     1.0017     1.0017     0.0000
 75 C      6.1875     6.0000    -0.1875     3.9089     3.9089    -0.0000
 76 C      6.0783     6.0000    -0.0783     3.8624     3.8624     0.0000
 77 C      6.2246     6.0000    -0.2246     3.9208     3.9208    -0.0000
 78 C      6.1331     6.0000    -0.1331     3.8720     3.8720    -0.0000
 79 C      6.1683     6.0000    -0.1683     3.8761     3.8761     0.0000
 80 H      0.9253     1.0000     0.0747     0.9798     0.9798    -0.0000
 81 H      0.9085     1.0000     0.0915     0.9730     0.9730    -0.0000
 82 H      0.9296     1.0000     0.0704     0.9919     0.9919    -0.0000
 83 H      0.9222     1.0000     0.0778     0.9777     0.9777     0.0000
 84 H      0.9187     1.0000     0.0813     0.9742     0.9742    -0.0000
 85 H      0.9092     1.0000     0.0908     0.9754     0.9754    -0.0000
 86 H      0.9239     1.0000     0.0761     0.9776     0.9776     0.0000
 87 H      0.9219     1.0000     0.0781     0.9787     0.9787    -0.0000
 88 H      0.9281     1.0000     0.0719     0.9770     0.9770     0.0000
 89 H      0.9201     1.0000     0.0799     0.9713     0.9713     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9656 B(  0-C ,  4-C ) :   0.9806 B(  0-C ,  5-H ) :   0.9956 
B(  0-C ,  6-H ) :   0.9934 B(  1-C ,  2-C ) :   0.9823 B(  1-C ,  7-H ) :   0.9978 
B(  1-C ,  8-H ) :   0.9884 B(  2-C ,  3-C ) :   0.9454 B(  2-C ,  9-H ) :   1.0127 
B(  2-C , 10-H ) :   0.9815 B(  3-C ,  4-C ) :   0.9672 B(  3-C , 11-H ) :   1.0047 
B(  3-C , 12-H ) :   0.9925 B(  4-C , 13-H ) :   0.9928 B(  4-C , 14-H ) :   0.9861 
B( 15-C , 16-C ) :   0.9502 B( 15-C , 19-C ) :   0.9663 B( 15-C , 20-H ) :   0.9973 
B( 15-C , 21-H ) :   0.9860 B( 16-C , 17-C ) :   0.9524 B( 16-C , 22-H ) :   0.9872 
B( 16-C , 23-H ) :   0.9972 B( 17-C , 18-C ) :   0.9768 B( 17-C , 24-H ) :   0.9906 
B( 17-C , 25-H ) :   0.9921 B( 18-C , 19-C ) :   0.9743 B( 18-C , 26-H ) :   0.9931 
B( 18-C , 27-H ) :   0.9882 B( 19-C , 28-H ) :   0.9954 B( 19-C , 29-H ) :   0.9916 
B( 30-C , 31-C ) :   0.9565 B( 30-C , 34-C ) :   0.9636 B( 30-C , 35-H ) :   0.9910 
B( 30-C , 36-H ) :   1.0054 B( 31-C , 32-C ) :   0.9602 B( 31-C , 37-H ) :   1.0009 
B( 31-C , 38-H ) :   0.9880 B( 32-C , 33-C ) :   0.9782 B( 32-C , 39-H ) :   0.9940 
B( 32-C , 40-H ) :   0.9925 B( 33-C , 34-C ) :   0.9805 B( 33-C , 41-H ) :   0.9872 
B( 33-C , 42-H ) :   0.9942 B( 34-C , 43-H ) :   0.9966 B( 34-C , 44-H ) :   0.9899 
B( 45-C , 46-C ) :   0.9591 B( 45-C , 49-C ) :   0.9489 B( 45-C , 50-H ) :   0.9893 
B( 45-C , 51-H ) :   1.0006 B( 46-C , 47-C ) :   0.9624 B( 46-C , 52-H ) :   0.9980 
B( 46-C , 53-H ) :   0.9863 B( 47-C , 48-C ) :   0.9839 B( 47-C , 54-H ) :   0.9974 
B( 47-C , 55-H ) :   0.9863 B( 48-C , 49-C ) :   0.9862 B( 48-C , 56-H ) :   0.9817 
B( 48-C , 57-H ) :   0.9924 B( 49-C , 58-H ) :   1.0011 B( 49-C , 59-H ) :   0.9972 
B( 60-C , 61-C ) :   0.9730 B( 60-C , 64-C ) :   0.9842 B( 60-C , 65-H ) :   0.9903 
B( 60-C , 66-H ) :   0.9932 B( 61-C , 62-C ) :   0.9737 B( 61-C , 67-H ) :   0.9867 
B( 61-C , 68-H ) :   0.9976 B( 62-C , 63-C ) :   0.9782 B( 62-C , 69-H ) :   0.9945 
B( 62-C , 70-H ) :   1.0009 B( 63-C , 64-C ) :   0.9604 B( 63-C , 71-H ) :   0.9960 
B( 63-C , 72-H ) :   0.9956 B( 64-C , 73-H ) :   0.9778 B( 64-C , 74-H ) :   0.9946 
B( 75-C , 76-C ) :   0.9680 B( 75-C , 79-C ) :   0.9672 B( 75-C , 80-H ) :   0.9962 
B( 75-C , 81-H ) :   0.9888 B( 76-C , 77-C ) :   0.9684 B( 76-C , 82-H ) :   0.9889 
B( 76-C , 83-H ) :   0.9891 B( 77-C , 78-C ) :   0.9699 B( 77-C , 84-H ) :   0.9959 
B( 77-C , 85-H ) :   0.9886 B( 78-C , 79-C ) :   0.9591 B( 78-C , 86-H ) :   0.9953 
B( 78-C , 87-H ) :   0.9917 B( 79-C , 88-H ) :   0.9934 B( 79-C , 89-H ) :   0.9958 


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

Total SCF time: 0 days 0 hours 4 min 44 sec 

Total time                  ....     284.352 sec
Sum of individual times     ....     280.288 sec  ( 98.6%)

Fock matrix formation       ....     266.555 sec  ( 93.7%)
  Split-RI-J                ....      21.490 sec  (  8.1% of F)
  Chain of spheres X        ....     244.129 sec  ( 91.6% of F)
Diagonalization             ....       2.094 sec  (  0.7%)
Density matrix formation    ....       0.359 sec  (  0.1%)
Population analysis         ....       0.563 sec  (  0.2%)
Initial guess               ....       2.021 sec  (  0.7%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.759 sec  (  0.6%)
SOSCF solution              ....       1.950 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 303.8 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 (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.838 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 (    1.801 sec)
  Aux angular momentum 1               ... done (    2.779 sec)
  Aux angular momentum 2               ... done (    2.949 sec)
  Aux angular momentum 3               ... done (    1.930 sec)
  Aux angular momentum 4               ... done (    0.792 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.559 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     0.800 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     6.919 sec

  Phase 2 completed in     8.365 sec
RI-Integral transformation completed in    18.934 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 =  1255.556 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.071665049 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                  ...    24018
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4100.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6293e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4730e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.7197e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.5049e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.2703e-04 (   9.9 sec)
     CP-SCF ITERATION   5:   9.5741e-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                  ...   401976
Total number of batches                      ...     6324
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4466
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 :   -0.232666
   1 C :   -0.203944
   2 C :   -0.075076
   3 C :   -0.225242
   4 C :   -0.116788
   5 H :    0.092613
   6 H :    0.098754
   7 H :    0.093474
   8 H :    0.097572
   9 H :    0.062457
  10 H :    0.082817
  11 H :    0.083661
  12 H :    0.069769
  13 H :    0.098722
  14 H :    0.075186
  15 C :   -0.161183
  16 C :   -0.230457
  17 C :   -0.179085
  18 C :   -0.147789
  19 C :   -0.179058
  20 H :    0.069488
  21 H :    0.096522
  22 H :    0.101113
  23 H :    0.097912
  24 H :    0.097268
  25 H :    0.089912
  26 H :    0.088118
  27 H :    0.088707
  28 H :    0.083564
  29 H :    0.086824
  30 C :   -0.154434
  31 C :   -0.161261
  32 C :   -0.169867
  33 C :   -0.149061
  34 C :   -0.174692
  35 H :    0.081097
  36 H :    0.065917
  37 H :    0.050059
  38 H :    0.099386
  39 H :    0.092030
  40 H :    0.086045
  41 H :    0.095710
  42 H :    0.081695
  43 H :    0.063528
  44 H :    0.095461
  45 C :   -0.240407
  46 C :   -0.166597
  47 C :   -0.160386
  48 C :   -0.155657
  49 C :   -0.128732
  50 H :    0.091009
  51 H :    0.077736
  52 H :    0.087521
  53 H :    0.086928
  54 H :    0.086816
  55 H :    0.089131
  56 H :    0.096982
  57 H :    0.076435
  58 H :    0.076031
  59 H :    0.085963
  60 C :   -0.240118
  61 C :   -0.117689
  62 C :   -0.202207
  63 C :   -0.164402
  64 C :   -0.112179
  65 H :    0.090565
  66 H :    0.087331
  67 H :    0.092778
  68 H :    0.074092
  69 H :    0.092873
  70 H :    0.080329
  71 H :    0.078878
  72 H :    0.100079
  73 H :    0.097029
  74 H :    0.034480
  75 C :   -0.195381
  76 C :   -0.085744
  77 C :   -0.232317
  78 C :   -0.140359
  79 C :   -0.176362
  80 H :    0.078691
  81 H :    0.095052
  82 H :    0.074472
  83 H :    0.081678
  84 H :    0.085015
  85 H :    0.094519
  86 H :    0.079936
  87 H :    0.081855
  88 H :    0.075794
  89 H :    0.083765
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.238399
   1 C :   -0.235637
   2 C :   -0.228533
   3 C :   -0.257188
   4 C :   -0.248704
   5 H :    0.115403
   6 H :    0.115746
   7 H :    0.110094
   8 H :    0.124917
   9 H :    0.132848
  10 H :    0.115972
  11 H :    0.128257
  12 H :    0.112295
  13 H :    0.126259
  14 H :    0.117323
  15 C :   -0.233835
  16 C :   -0.249790
  17 C :   -0.228998
  18 C :   -0.241382
  19 C :   -0.238221
  20 H :    0.115921
  21 H :    0.122630
  22 H :    0.114811
  23 H :    0.124306
  24 H :    0.119979
  25 H :    0.118668
  26 H :    0.121327
  27 H :    0.118554
  28 H :    0.117957
  29 H :    0.115559
  30 C :   -0.242049
  31 C :   -0.263361
  32 C :   -0.228477
  33 C :   -0.233759
  34 C :   -0.231272
  35 H :    0.122161
  36 H :    0.113378
  37 H :    0.129458
  38 H :    0.114056
  39 H :    0.117219
  40 H :    0.124834
  41 H :    0.111306
  42 H :    0.127703
  43 H :    0.128629
  44 H :    0.113751
  45 C :   -0.255929
  46 C :   -0.251853
  47 C :   -0.253130
  48 C :   -0.244328
  49 C :   -0.235404
  50 H :    0.109328
  51 H :    0.122369
  52 H :    0.134674
  53 H :    0.126982
  54 H :    0.120427
  55 H :    0.129172
  56 H :    0.128492
  57 H :    0.133040
  58 H :    0.120470
  59 H :    0.110169
  60 C :   -0.251195
  61 C :   -0.242629
  62 C :   -0.252556
  63 C :   -0.242160
  64 C :   -0.238250
  65 H :    0.125504
  66 H :    0.127360
  67 H :    0.116808
  68 H :    0.127050
  69 H :    0.116768
  70 H :    0.122631
  71 H :    0.125888
  72 H :    0.114627
  73 H :    0.129927
  74 H :    0.131822
  75 C :   -0.248173
  76 C :   -0.254898
  77 C :   -0.222901
  78 C :   -0.242764
  79 C :   -0.263188
  80 H :    0.124420
  81 H :    0.126703
  82 H :    0.126630
  83 H :    0.132688
  84 H :    0.117961
  85 H :    0.115235
  86 H :    0.119153
  87 H :    0.119355
  88 H :    0.128627
  89 H :    0.123365

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780100  s :     2.780100
      pz      :     0.988012  p :     3.003494
      px      :     1.022928
      py      :     0.992554
      dz2     :     0.083432  d :     0.411648
      dxz     :     0.069505
      dyz     :     0.108398
      dx2y2   :     0.087120
      dxy     :     0.063193
      f0      :     0.007390  f :     0.043158
      f+1     :     0.005757
      f-1     :     0.006831
      f+2     :     0.004295
      f-2     :     0.007741
      f+3     :     0.006390
      f-3     :     0.004753
  1 C s       :     2.777487  s :     2.777487
      pz      :     0.994804  p :     3.007949
      px      :     1.017028
      py      :     0.996117
      dz2     :     0.090719  d :     0.406061
      dxz     :     0.084645
      dyz     :     0.082670
      dx2y2   :     0.073450
      dxy     :     0.074578
      f0      :     0.007504  f :     0.044139
      f+1     :     0.004877
      f-1     :     0.008939
      f+2     :     0.007973
      f-2     :     0.005386
      f+3     :     0.005951
      f-3     :     0.003509
  2 C s       :     2.764398  s :     2.764398
      pz      :     1.004426  p :     3.009409
      px      :     1.014600
      py      :     0.990382
      dz2     :     0.053874  d :     0.409577
      dxz     :     0.095191
      dyz     :     0.101534
      dx2y2   :     0.069284
      dxy     :     0.089695
      f0      :     0.006162  f :     0.045150
      f+1     :     0.004337
      f-1     :     0.008210
      f+2     :     0.006047
      f-2     :     0.007544
      f+3     :     0.004000
      f-3     :     0.008851
  3 C s       :     2.757080  s :     2.757080
      pz      :     1.005319  p :     3.013331
      px      :     1.020631
      py      :     0.987381
      dz2     :     0.089169  d :     0.439500
      dxz     :     0.075426
      dyz     :     0.109590
      dx2y2   :     0.122253
      dxy     :     0.043062
      f0      :     0.008690  f :     0.047277
      f+1     :     0.007177
      f-1     :     0.005761
      f+2     :     0.006996
      f-2     :     0.008366
      f+3     :     0.005646
      f-3     :     0.004641
  4 C s       :     2.758571  s :     2.758571
      pz      :     1.011295  p :     3.012108
      px      :     1.006820
      py      :     0.993992
      dz2     :     0.107878  d :     0.429600
      dxz     :     0.084215
      dyz     :     0.067021
      dx2y2   :     0.064786
      dxy     :     0.105700
      f0      :     0.006784  f :     0.048425
      f+1     :     0.007909
      f-1     :     0.007412
      f+2     :     0.007716
      f-2     :     0.005508
      f+3     :     0.005076
      f-3     :     0.008021
  5 H s       :     0.819264  s :     0.819264
      pz      :     0.026611  p :     0.065333
      px      :     0.019082
      py      :     0.019640
  6 H s       :     0.817274  s :     0.817274
      pz      :     0.016515  p :     0.066980
      px      :     0.036148
      py      :     0.014316
  7 H s       :     0.819761  s :     0.819761
      pz      :     0.019853  p :     0.070145
      px      :     0.034008
      py      :     0.016285
  8 H s       :     0.815531  s :     0.815531
      pz      :     0.013110  p :     0.059553
      px      :     0.017306
      py      :     0.029137
  9 H s       :     0.795754  s :     0.795754
      pz      :     0.024317  p :     0.071398
      px      :     0.024568
      py      :     0.022513
 10 H s       :     0.813573  s :     0.813573
      pz      :     0.021316  p :     0.070456
      px      :     0.029846
      py      :     0.019293
 11 H s       :     0.807519  s :     0.807519
      pz      :     0.018214  p :     0.064224
      px      :     0.015566
      py      :     0.030444
 12 H s       :     0.814469  s :     0.814469
      pz      :     0.016298  p :     0.073236
      px      :     0.038617
      py      :     0.018322
 13 H s       :     0.809535  s :     0.809535
      pz      :     0.013620  p :     0.064206
      px      :     0.027747
      py      :     0.022839
 14 H s       :     0.811776  s :     0.811776
      pz      :     0.033302  p :     0.070901
      px      :     0.020851
      py      :     0.016748
 15 C s       :     2.796938  s :     2.796938
      pz      :     0.981741  p :     3.004484
      px      :     1.007976
      py      :     1.014767
      dz2     :     0.098949  d :     0.391255
      dxz     :     0.071372
      dyz     :     0.082806
      dx2y2   :     0.091524
      dxy     :     0.046604
      f0      :     0.005973  f :     0.041157
      f+1     :     0.008538
      f-1     :     0.006077
      f+2     :     0.005845
      f-2     :     0.005855
      f+3     :     0.003889
      f-3     :     0.004980
 16 C s       :     2.799107  s :     2.799107
      pz      :     0.980531  p :     3.009960
      px      :     1.011801
      py      :     1.017628
      dz2     :     0.059892  d :     0.399316
      dxz     :     0.102809
      dyz     :     0.101904
      dx2y2   :     0.056659
      dxy     :     0.078052
      f0      :     0.005696  f :     0.041408
      f+1     :     0.007286
      f-1     :     0.006516
      f+2     :     0.004930
      f-2     :     0.006521
      f+3     :     0.006275
      f-3     :     0.004183
 17 C s       :     2.794698  s :     2.794698
      pz      :     0.980533  p :     3.005057
      px      :     1.008910
      py      :     1.015614
      dz2     :     0.107405  d :     0.389058
      dxz     :     0.087023
      dyz     :     0.064975
      dx2y2   :     0.086369
      dxy     :     0.043286
      f0      :     0.006371  f :     0.040185
      f+1     :     0.007089
      f-1     :     0.007652
      f+2     :     0.004679
      f-2     :     0.007337
      f+3     :     0.001880
      f-3     :     0.005177
 18 C s       :     2.768377  s :     2.768377
      pz      :     0.984850  p :     3.010226
      px      :     1.011153
      py      :     1.014223
      dz2     :     0.068349  d :     0.416786
      dxz     :     0.104506
      dyz     :     0.088457
      dx2y2   :     0.069821
      dxy     :     0.085653
      f0      :     0.009238  f :     0.045992
      f+1     :     0.005445
      f-1     :     0.006042
      f+2     :     0.005057
      f-2     :     0.007268
      f+3     :     0.006299
      f-3     :     0.006645
 19 C s       :     2.776826  s :     2.776826
      pz      :     0.973506  p :     3.006534
      px      :     1.015498
      py      :     1.017530
      dz2     :     0.084410  d :     0.410875
      dxz     :     0.095634
      dyz     :     0.073509
      dx2y2   :     0.093729
      dxy     :     0.063594
      f0      :     0.008426  f :     0.043986
      f+1     :     0.004952
      f-1     :     0.006814
      f+2     :     0.006614
      f-2     :     0.005575
      f+3     :     0.006276
      f-3     :     0.005330
 20 H s       :     0.817627  s :     0.817627
      pz      :     0.017696  p :     0.066452
      px      :     0.014895
      py      :     0.033861
 21 H s       :     0.816945  s :     0.816945
      pz      :     0.012682  p :     0.060425
      px      :     0.033755
      py      :     0.013988
 22 H s       :     0.819045  s :     0.819045
      pz      :     0.020664  p :     0.066144
      px      :     0.020042
      py      :     0.025438
 23 H s       :     0.819183  s :     0.819183
      pz      :     0.023514  p :     0.056511
      px      :     0.016237
      py      :     0.016760
 24 H s       :     0.815043  s :     0.815043
      pz      :     0.013623  p :     0.064979
      px      :     0.013817
      py      :     0.037538
 25 H s       :     0.816234  s :     0.816234
      pz      :     0.014935  p :     0.065098
      px      :     0.033347
      py      :     0.016817
 26 H s       :     0.810929  s :     0.810929
      pz      :     0.018655  p :     0.067744
      px      :     0.021186
      py      :     0.027904
 27 H s       :     0.812890  s :     0.812890
      pz      :     0.023404  p :     0.068556
      px      :     0.027534
      py      :     0.017618
 28 H s       :     0.815030  s :     0.815030
      pz      :     0.020068  p :     0.067014
      px      :     0.031917
      py      :     0.015029
 29 H s       :     0.816706  s :     0.816706
      pz      :     0.016904  p :     0.067735
      px      :     0.017578
      py      :     0.033252
 30 C s       :     2.758782  s :     2.758782
      pz      :     0.994934  p :     2.993211
      px      :     1.016322
      py      :     0.981954
      dz2     :     0.098570  d :     0.441487
      dxz     :     0.081975
      dyz     :     0.113763
      dx2y2   :     0.102611
      dxy     :     0.044569
      f0      :     0.011084  f :     0.048570
      f+1     :     0.005928
      f-1     :     0.006427
      f+2     :     0.006670
      f-2     :     0.008822
      f+3     :     0.005727
      f-3     :     0.003912
 31 C s       :     2.750231  s :     2.750231
      pz      :     0.992255  p :     3.006806
      px      :     1.007342
      py      :     1.007208
      dz2     :     0.082301  d :     0.454560
      dxz     :     0.116731
      dyz     :     0.082314
      dx2y2   :     0.089307
      dxy     :     0.083906
      f0      :     0.008168  f :     0.051764
      f+1     :     0.007895
      f-1     :     0.005977
      f+2     :     0.009925
      f-2     :     0.006972
      f+3     :     0.006461
      f-3     :     0.006366
 32 C s       :     2.765243  s :     2.765243
      pz      :     0.990895  p :     3.000004
      px      :     1.011851
      py      :     0.997258
      dz2     :     0.082895  d :     0.417270
      dxz     :     0.052144
      dyz     :     0.113361
      dx2y2   :     0.090268
      dxy     :     0.078602
      f0      :     0.006033  f :     0.045960
      f+1     :     0.006737
      f-1     :     0.007134
      f+2     :     0.005195
      f-2     :     0.006691
      f+3     :     0.005289
      f-3     :     0.008881
 33 C s       :     2.763269  s :     2.763269
      pz      :     0.988710  p :     3.003835
      px      :     1.009313
      py      :     1.005812
      dz2     :     0.082817  d :     0.420011
      dxz     :     0.098986
      dyz     :     0.078815
      dx2y2   :     0.076278
      dxy     :     0.083115
      f0      :     0.007036  f :     0.046644
      f+1     :     0.004832
      f-1     :     0.008618
      f+2     :     0.008620
      f-2     :     0.005854
      f+3     :     0.007451
      f-3     :     0.004233
 34 C s       :     2.774250  s :     2.774250
      pz      :     1.000414  p :     2.996464
      px      :     0.994853
      py      :     1.001197
      dz2     :     0.086672  d :     0.414002
      dxz     :     0.071622
      dyz     :     0.092797
      dx2y2   :     0.084014
      dxy     :     0.078896
      f0      :     0.004367  f :     0.046557
      f+1     :     0.006930
      f-1     :     0.009037
      f+2     :     0.006235
      f-2     :     0.007562
      f+3     :     0.004207
      f-3     :     0.008218
 35 H s       :     0.816225  s :     0.816225
      pz      :     0.017759  p :     0.061614
      px      :     0.014346
      py      :     0.029509
 36 H s       :     0.812660  s :     0.812660
      pz      :     0.018264  p :     0.073962
      px      :     0.037978
      py      :     0.017721
 37 H s       :     0.810383  s :     0.810383
      pz      :     0.023165  p :     0.060159
      px      :     0.023573
      py      :     0.013421
 38 H s       :     0.812552  s :     0.812552
      pz      :     0.019875  p :     0.073391
      px      :     0.020267
      py      :     0.033249
 39 H s       :     0.814711  s :     0.814711
      pz      :     0.029767  p :     0.068070
      px      :     0.015304
      py      :     0.022999
 40 H s       :     0.807167  s :     0.807167
      pz      :     0.014973  p :     0.067999
      px      :     0.033757
      py      :     0.019269
 41 H s       :     0.815523  s :     0.815523
      pz      :     0.017662  p :     0.073171
      px      :     0.021021
      py      :     0.034489
 42 H s       :     0.808705  s :     0.808705
      pz      :     0.021143  p :     0.063592
      px      :     0.028138
      py      :     0.014311
 43 H s       :     0.815325  s :     0.815325
      pz      :     0.011398  p :     0.056046
      px      :     0.030471
      py      :     0.014176
 44 H s       :     0.816196  s :     0.816196
      pz      :     0.032761  p :     0.070053
      px      :     0.019536
      py      :     0.017755
 45 C s       :     2.773240  s :     2.773240
      pz      :     1.002325  p :     3.009414
      px      :     1.011437
      py      :     0.995652
      dz2     :     0.102882  d :     0.427028
      dxz     :     0.063757
      dyz     :     0.096062
      dx2y2   :     0.076845
      dxy     :     0.087482
      f0      :     0.008467  f :     0.046247
      f+1     :     0.005692
      f-1     :     0.008243
      f+2     :     0.006366
      f-2     :     0.007383
      f+3     :     0.005809
      f-3     :     0.004287
 46 C s       :     2.779580  s :     2.779580
      pz      :     0.995305  p :     3.000828
      px      :     1.004841
      py      :     1.000683
      dz2     :     0.103472  d :     0.424976
      dxz     :     0.040603
      dyz     :     0.095438
      dx2y2   :     0.103107
      dxy     :     0.082356
      f0      :     0.003840  f :     0.046468
      f+1     :     0.005060
      f-1     :     0.010042
      f+2     :     0.006500
      f-2     :     0.008241
      f+3     :     0.005773
      f-3     :     0.007012
 47 C s       :     2.772915  s :     2.772915
      pz      :     1.000471  p :     2.996317
      px      :     1.001749
      py      :     0.994098
      dz2     :     0.100182  d :     0.437085
      dxz     :     0.104042
      dyz     :     0.088959
      dx2y2   :     0.093452
      dxy     :     0.050449
      f0      :     0.007225  f :     0.046814
      f+1     :     0.007374
      f-1     :     0.010563
      f+2     :     0.006968
      f-2     :     0.005111
      f+3     :     0.006053
      f-3     :     0.003520
 48 C s       :     2.772912  s :     2.772912
      pz      :     0.997657  p :     2.996456
      px      :     0.998940
      py      :     0.999858
      dz2     :     0.090010  d :     0.426081
      dxz     :     0.078596
      dyz     :     0.104664
      dx2y2   :     0.083650
      dxy     :     0.069161
      f0      :     0.010191  f :     0.048879
      f+1     :     0.007225
      f-1     :     0.008370
      f+2     :     0.004844
      f-2     :     0.005637
      f+3     :     0.007310
      f-3     :     0.005302
 49 C s       :     2.760425  s :     2.760425
      pz      :     0.990646  p :     3.002876
      px      :     1.015514
      py      :     0.996715
      dz2     :     0.078538  d :     0.424805
      dxz     :     0.094088
      dyz     :     0.088900
      dx2y2   :     0.072092
      dxy     :     0.091188
      f0      :     0.007834  f :     0.047299
      f+1     :     0.005505
      f-1     :     0.007284
      f+2     :     0.008847
      f-2     :     0.004653
      f+3     :     0.005043
      f-3     :     0.008132
 50 H s       :     0.819717  s :     0.819717
      pz      :     0.016766  p :     0.070955
      px      :     0.021246
      py      :     0.032944
 51 H s       :     0.816053  s :     0.816053
      pz      :     0.014267  p :     0.061579
      px      :     0.032342
      py      :     0.014970
 52 H s       :     0.803112  s :     0.803112
      pz      :     0.013266  p :     0.062214
      px      :     0.034439
      py      :     0.014509
 53 H s       :     0.811678  s :     0.811678
      pz      :     0.031673  p :     0.061340
      px      :     0.012769
      py      :     0.016897
 54 H s       :     0.813115  s :     0.813115
      pz      :     0.015148  p :     0.066457
      px      :     0.017863
      py      :     0.033446
 55 H s       :     0.813439  s :     0.813439
      pz      :     0.016201  p :     0.057389
      px      :     0.028887
      py      :     0.012301
 56 H s       :     0.811859  s :     0.811859
      pz      :     0.018110  p :     0.059649
      px      :     0.020512
      py      :     0.021027
 57 H s       :     0.804518  s :     0.804518
      pz      :     0.014304  p :     0.062442
      px      :     0.034438
      py      :     0.013701
 58 H s       :     0.812214  s :     0.812214
      pz      :     0.025725  p :     0.067316
      px      :     0.026424
      py      :     0.015167
 59 H s       :     0.815547  s :     0.815547
      pz      :     0.019483  p :     0.074284
      px      :     0.031540
      py      :     0.023261
 60 C s       :     2.792989  s :     2.792989
      pz      :     0.993237  p :     3.003156
      px      :     1.002495
      py      :     1.007423
      dz2     :     0.086325  d :     0.410613
      dxz     :     0.098178
      dyz     :     0.080528
      dx2y2   :     0.042711
      dxy     :     0.102870
      f0      :     0.006986  f :     0.044438
      f+1     :     0.009284
      f-1     :     0.004073
      f+2     :     0.008346
      f-2     :     0.006125
      f+3     :     0.006089
      f-3     :     0.003535
 61 C s       :     2.771655  s :     2.771655
      pz      :     0.998056  p :     2.999425
      px      :     0.994990
      py      :     1.006379
      dz2     :     0.066446  d :     0.424409
      dxz     :     0.096989
      dyz     :     0.100864
      dx2y2   :     0.091503
      dxy     :     0.068606
      f0      :     0.005786  f :     0.047140
      f+1     :     0.010746
      f-1     :     0.004739
      f+2     :     0.006670
      f-2     :     0.006293
      f+3     :     0.006363
      f-3     :     0.006544
 62 C s       :     2.752671  s :     2.752671
      pz      :     0.997659  p :     3.006310
      px      :     0.998571
      py      :     1.010080
      dz2     :     0.101957  d :     0.444318
      dxz     :     0.123373
      dyz     :     0.075508
      dx2y2   :     0.098094
      dxy     :     0.045385
      f0      :     0.009535  f :     0.049257
      f+1     :     0.008401
      f-1     :     0.006660
      f+2     :     0.007024
      f-2     :     0.008994
      f+3     :     0.003399
      f-3     :     0.005244
 63 C s       :     2.755987  s :     2.755987
      pz      :     1.000811  p :     3.005723
      px      :     0.986091
      py      :     1.018821
      dz2     :     0.094534  d :     0.432031
      dxz     :     0.081198
      dyz     :     0.098858
      dx2y2   :     0.063582
      dxy     :     0.093858
      f0      :     0.008740  f :     0.048418
      f+1     :     0.007857
      f-1     :     0.006689
      f+2     :     0.007865
      f-2     :     0.004989
      f+3     :     0.007083
      f-3     :     0.005195
 64 C s       :     2.782328  s :     2.782328
      pz      :     0.991111  p :     3.001400
      px      :     1.003269
      py      :     1.007019
      dz2     :     0.089831  d :     0.410364
      dxz     :     0.107716
      dyz     :     0.049871
      dx2y2   :     0.097986
      dxy     :     0.064960
      f0      :     0.005753  f :     0.044159
      f+1     :     0.007094
      f-1     :     0.007149
      f+2     :     0.003942
      f-2     :     0.008452
      f+3     :     0.004971
      f-3     :     0.006799
 65 H s       :     0.813530  s :     0.813530
      pz      :     0.011979  p :     0.060966
      px      :     0.021591
      py      :     0.027395
 66 H s       :     0.813379  s :     0.813379
      pz      :     0.020393  p :     0.059261
      px      :     0.016013
      py      :     0.022855
 67 H s       :     0.816310  s :     0.816310
      pz      :     0.027892  p :     0.066882
      px      :     0.014632
      py      :     0.024359
 68 H s       :     0.807085  s :     0.807085
      pz      :     0.016124  p :     0.065865
      px      :     0.016261
      py      :     0.033480
 69 H s       :     0.810477  s :     0.810477
      pz      :     0.022114  p :     0.072755
      px      :     0.032041
      py      :     0.018599
 70 H s       :     0.810812  s :     0.810812
      pz      :     0.015045  p :     0.066557
      px      :     0.016057
      py      :     0.035454
 71 H s       :     0.807898  s :     0.807898
      pz      :     0.015644  p :     0.066214
      px      :     0.025273
      py      :     0.025298
 72 H s       :     0.813474  s :     0.813474
      pz      :     0.029741  p :     0.071898
      px      :     0.016439
      py      :     0.025719
 73 H s       :     0.807241  s :     0.807241
      pz      :     0.012870  p :     0.062832
      px      :     0.012385
      py      :     0.037577
 74 H s       :     0.803272  s :     0.803272
      pz      :     0.028163  p :     0.064906
      px      :     0.020282
      py      :     0.016461
 75 C s       :     2.772396  s :     2.772396
      pz      :     0.983444  p :     2.993437
      px      :     1.005808
      py      :     1.004186
      dz2     :     0.081514  d :     0.434567
      dxz     :     0.100145
      dyz     :     0.085796
      dx2y2   :     0.068634
      dxy     :     0.098479
      f0      :     0.007286  f :     0.047773
      f+1     :     0.006414
      f-1     :     0.007560
      f+2     :     0.007584
      f-2     :     0.005297
      f+3     :     0.005209
      f-3     :     0.008421
 76 C s       :     2.760151  s :     2.760151
      pz      :     0.996820  p :     3.004443
      px      :     1.000135
      py      :     1.007488
      dz2     :     0.088429  d :     0.439779
      dxz     :     0.056025
      dyz     :     0.122230
      dx2y2   :     0.104646
      dxy     :     0.068450
      f0      :     0.007310  f :     0.050525
      f+1     :     0.007059
      f-1     :     0.007703
      f+2     :     0.006223
      f-2     :     0.007983
      f+3     :     0.006692
      f-3     :     0.007555
 77 C s       :     2.788363  s :     2.788363
      pz      :     1.001975  p :     2.997553
      px      :     1.011576
      py      :     0.984003
      dz2     :     0.079783  d :     0.395316
      dxz     :     0.085147
      dyz     :     0.083841
      dx2y2   :     0.046085
      dxy     :     0.100460
      f0      :     0.007149  f :     0.041669
      f+1     :     0.004658
      f-1     :     0.007856
      f+2     :     0.006040
      f-2     :     0.005320
      f+3     :     0.005802
      f-3     :     0.004845
 78 C s       :     2.765372  s :     2.765372
      pz      :     1.008937  p :     3.002468
      px      :     0.995643
      py      :     0.997888
      dz2     :     0.104900  d :     0.426181
      dxz     :     0.045118
      dyz     :     0.090915
      dx2y2   :     0.092107
      dxy     :     0.093141
      f0      :     0.004413  f :     0.048742
      f+1     :     0.005527
      f-1     :     0.009769
      f+2     :     0.005975
      f-2     :     0.009888
      f+3     :     0.006788
      f-3     :     0.006382
 79 C s       :     2.764296  s :     2.764296
      pz      :     0.998832  p :     2.992227
      px      :     0.989864
      py      :     1.003531
      dz2     :     0.105973  d :     0.455183
      dxz     :     0.074965
      dyz     :     0.108406
      dx2y2   :     0.066632
      dxy     :     0.099207
      f0      :     0.008856  f :     0.051483
      f+1     :     0.005316
      f-1     :     0.009561
      f+2     :     0.006953
      f-2     :     0.009436
      f+3     :     0.005739
      f-3     :     0.005623
 80 H s       :     0.811063  s :     0.811063
      pz      :     0.015154  p :     0.064517
      px      :     0.024276
      py      :     0.025087
 81 H s       :     0.814970  s :     0.814970
      pz      :     0.026034  p :     0.058328
      px      :     0.020938
      py      :     0.011355
 82 H s       :     0.807112  s :     0.807112
      pz      :     0.027713  p :     0.066258
      px      :     0.014522
      py      :     0.024023
 83 H s       :     0.805066  s :     0.805066
      pz      :     0.014385  p :     0.062246
      px      :     0.033552
      py      :     0.014308
 84 H s       :     0.816455  s :     0.816455
      pz      :     0.014638  p :     0.065584
      px      :     0.023792
      py      :     0.027155
 85 H s       :     0.819066  s :     0.819066
      pz      :     0.024049  p :     0.065698
      px      :     0.023413
      py      :     0.018237
 86 H s       :     0.812862  s :     0.812862
      pz      :     0.015139  p :     0.067985
      px      :     0.036466
      py      :     0.016381
 87 H s       :     0.812203  s :     0.812203
      pz      :     0.033234  p :     0.068442
      px      :     0.017173
      py      :     0.018035
 88 H s       :     0.810029  s :     0.810029
      pz      :     0.013394  p :     0.061345
      px      :     0.032464
      py      :     0.015486
 89 H s       :     0.814958  s :     0.814958
      pz      :     0.017538  p :     0.061677
      px      :     0.018948
      py      :     0.025191


                      *****************************
                      * 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      6.2327     6.0000    -0.2327     3.9836     3.6491     0.3345
  1 C      6.2039     6.0000    -0.2039     4.0474     3.7185     0.3288
  2 C      6.0751     6.0000    -0.0751     3.9922     3.6715     0.3207
  3 C      6.2252     6.0000    -0.2252     3.9741     3.6406     0.3335
  4 C      6.1168     6.0000    -0.1168     4.0327     3.7147     0.3180
  5 H      0.9074     1.0000     0.0926     0.9763     0.9235     0.0528
  6 H      0.9012     1.0000     0.0988     0.9817     0.9302     0.0515
  7 H      0.9065     1.0000     0.0935     0.9828     0.9330     0.0499
  8 H      0.9024     1.0000     0.0976     0.9803     0.9269     0.0534
  9 H      0.9375     1.0000     0.0625     1.0007     0.9459     0.0548
 10 H      0.9172     1.0000     0.0828     0.9753     0.9224     0.0529
 11 H      0.9163     1.0000     0.0837     0.9856     0.9318     0.0538
 12 H      0.9302     1.0000     0.0698     0.9943     0.9400     0.0543
 13 H      0.9013     1.0000     0.0987     0.9727     0.9215     0.0512
 14 H      0.9248     1.0000     0.0752     0.9881     0.9366     0.0514
 15 C      6.1612     6.0000    -0.1612     3.9722     3.6428     0.3293
 16 C      6.2305     6.0000    -0.2305     3.9768     3.6391     0.3377
 17 C      6.1791     6.0000    -0.1791     3.9902     3.6625     0.3277
 18 C      6.1478     6.0000    -0.1478     4.0099     3.6952     0.3147
 19 C      6.1791     6.0000    -0.1791     4.0051     3.6840     0.3211
 20 H      0.9305     1.0000     0.0695     0.9956     0.9409     0.0547
 21 H      0.9035     1.0000     0.0965     0.9813     0.9284     0.0529
 22 H      0.8989     1.0000     0.1011     0.9804     0.9289     0.0515
 23 H      0.9021     1.0000     0.0979     0.9771     0.9212     0.0559
 24 H      0.9027     1.0000     0.0973     0.9825     0.9310     0.0516
 25 H      0.9101     1.0000     0.0899     0.9832     0.9300     0.0531
 26 H      0.9119     1.0000     0.0881     0.9860     0.9362     0.0498
 27 H      0.9113     1.0000     0.0887     0.9878     0.9378     0.0500
 28 H      0.9164     1.0000     0.0836     0.9870     0.9355     0.0515
 29 H      0.9132     1.0000     0.0868     0.9865     0.9353     0.0512
 30 C      6.1544     6.0000    -0.1544     3.9903     3.6716     0.3187
 31 C      6.1613     6.0000    -0.1613     3.9750     3.6570     0.3180
 32 C      6.1699     6.0000    -0.1699     4.0214     3.7021     0.3193
 33 C      6.1491     6.0000    -0.1491     4.0102     3.6959     0.3143
 34 C      6.1747     6.0000    -0.1747     4.0255     3.7036     0.3220
 35 H      0.9189     1.0000     0.0811     0.9825     0.9293     0.0532
 36 H      0.9341     1.0000     0.0659     1.0013     0.9498     0.0514
 37 H      0.9499     1.0000     0.0501     0.9863     0.9289     0.0574
 38 H      0.9006     1.0000     0.0994     0.9836     0.9355     0.0481
 39 H      0.9080     1.0000     0.0920     0.9922     0.9422     0.0500
 40 H      0.9140     1.0000     0.0860     0.9847     0.9337     0.0510
 41 H      0.9043     1.0000     0.0957     0.9847     0.9364     0.0484
 42 H      0.9183     1.0000     0.0817     0.9846     0.9324     0.0522
 43 H      0.9365     1.0000     0.0635     0.9909     0.9339     0.0569
 44 H      0.9045     1.0000     0.0955     0.9845     0.9359     0.0485
 45 C      6.2404     6.0000    -0.2404     3.9821     3.6519     0.3302
 46 C      6.1666     6.0000    -0.1666     3.9777     3.6546     0.3231
 47 C      6.1604     6.0000    -0.1604     4.0069     3.6864     0.3204
 48 C      6.1557     6.0000    -0.1557     4.0314     3.7146     0.3168
 49 C      6.1287     6.0000    -0.1287     3.9921     3.6789     0.3132
 50 H      0.9090     1.0000     0.0910     0.9804     0.9295     0.0509
 51 H      0.9223     1.0000     0.0777     0.9818     0.9276     0.0542
 52 H      0.9125     1.0000     0.0875     0.9847     0.9313     0.0534
 53 H      0.9131     1.0000     0.0869     0.9899     0.9353     0.0546
 54 H      0.9132     1.0000     0.0868     0.9889     0.9376     0.0512
 55 H      0.9109     1.0000     0.0891     0.9817     0.9272     0.0545
 56 H      0.9030     1.0000     0.0970     0.9803     0.9287     0.0516
 57 H      0.9236     1.0000     0.0764     0.9929     0.9401     0.0527
 58 H      0.9240     1.0000     0.0760     0.9889     0.9376     0.0513
 59 H      0.9140     1.0000     0.0860     0.9875     0.9392     0.0484
 60 C      6.2401     6.0000    -0.2401     4.0404     3.7061     0.3342
 61 C      6.1177     6.0000    -0.1177     3.9755     3.6565     0.3190
 62 C      6.2022     6.0000    -0.2022     4.0261     3.7108     0.3153
 63 C      6.1644     6.0000    -0.1644     4.0161     3.7020     0.3141
 64 C      6.1122     6.0000    -0.1122     3.9962     3.6688     0.3274
 65 H      0.9094     1.0000     0.0906     0.9847     0.9314     0.0533
 66 H      0.9127     1.0000     0.0873     0.9921     0.9373     0.0549
 67 H      0.9072     1.0000     0.0928     0.9833     0.9333     0.0500
 68 H      0.9259     1.0000     0.0741     0.9896     0.9369     0.0527
 69 H      0.9071     1.0000     0.0929     0.9840     0.9343     0.0497
 70 H      0.9197     1.0000     0.0803     0.9819     0.9300     0.0519
 71 H      0.9211     1.0000     0.0789     0.9896     0.9373     0.0523
 72 H      0.8999     1.0000     0.1001     0.9803     0.9322     0.0481
 73 H      0.9030     1.0000     0.0970     0.9807     0.9283     0.0524
 74 H      0.9655     1.0000     0.0345     1.0127     0.9563     0.0565
 75 C      6.1954     6.0000    -0.1954     4.0195     3.6968     0.3227
 76 C      6.0857     6.0000    -0.0857     3.9661     3.6571     0.3089
 77 C      6.2323     6.0000    -0.2323     4.0339     3.7047     0.3291
 78 C      6.1404     6.0000    -0.1404     3.9777     3.6638     0.3139
 79 C      6.1764     6.0000    -0.1764     3.9855     3.6672     0.3183
 80 H      0.9213     1.0000     0.0787     0.9892     0.9370     0.0522
 81 H      0.9049     1.0000     0.0951     0.9824     0.9283     0.0541
 82 H      0.9255     1.0000     0.0745     1.0013     0.9505     0.0508
 83 H      0.9183     1.0000     0.0817     0.9873     0.9354     0.0519
 84 H      0.9150     1.0000     0.0850     0.9839     0.9314     0.0525
 85 H      0.9055     1.0000     0.0945     0.9847     0.9333     0.0514
 86 H      0.9201     1.0000     0.0799     0.9871     0.9369     0.0502
 87 H      0.9181     1.0000     0.0819     0.9883     0.9378     0.0505
 88 H      0.9242     1.0000     0.0758     0.9867     0.9329     0.0538
 89 H      0.9162     1.0000     0.0838     0.9809     0.9286     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9005 B(  0-C ,  4-C ) :   0.9150 B(  0-C ,  5-H ) :   0.9531 
B(  0-C ,  6-H ) :   0.9520 B(  1-C ,  2-C ) :   0.9183 B(  1-C ,  7-H ) :   0.9579 
B(  1-C ,  8-H ) :   0.9454 B(  2-C ,  3-C ) :   0.8804 B(  2-C ,  9-H ) :   0.9694 
B(  2-C , 10-H ) :   0.9411 B(  3-C ,  4-C ) :   0.9074 B(  3-C , 11-H ) :   0.9605 
B(  3-C , 12-H ) :   0.9504 B(  4-C , 13-H ) :   0.9515 B(  4-C , 14-H ) :   0.9463 
B( 15-C , 16-C ) :   0.8866 B( 15-C , 19-C ) :   0.8994 B( 15-C , 20-H ) :   0.9544 
B( 15-C , 21-H ) :   0.9436 B( 16-C , 17-C ) :   0.8873 B( 16-C , 22-H ) :   0.9460 
B( 16-C , 23-H ) :   0.9514 B( 17-C , 18-C ) :   0.9119 B( 17-C , 24-H ) :   0.9496 
B( 17-C , 25-H ) :   0.9500 B( 18-C , 19-C ) :   0.9136 B( 18-C , 26-H ) :   0.9540 
B( 18-C , 27-H ) :   0.9489 B( 19-C , 28-H ) :   0.9547 B( 19-C , 29-H ) :   0.9513 
B( 30-C , 31-C ) :   0.8966 B( 30-C , 34-C ) :   0.8980 B( 30-C , 35-H ) :   0.9487 
B( 30-C , 36-H ) :   0.9652 B( 31-C , 32-C ) :   0.8989 B( 31-C , 37-H ) :   0.9553 
B( 31-C , 38-H ) :   0.9499 B( 32-C , 33-C ) :   0.9136 B( 32-C , 39-H ) :   0.9544 
B( 32-C , 40-H ) :   0.9524 B( 33-C , 34-C ) :   0.9196 B( 33-C , 41-H ) :   0.9493 
B( 33-C , 42-H ) :   0.9526 B( 34-C , 43-H ) :   0.9512 B( 34-C , 44-H ) :   0.9515 
B( 45-C , 46-C ) :   0.8957 B( 45-C , 49-C ) :   0.8858 B( 45-C , 50-H ) :   0.9492 
B( 45-C , 51-H ) :   0.9567 B( 46-C , 47-C ) :   0.9010 B( 46-C , 52-H ) :   0.9549 
B( 46-C , 53-H ) :   0.9431 B( 47-C , 48-C ) :   0.9229 B( 47-C , 54-H ) :   0.9568 
B( 47-C , 55-H ) :   0.9427 B( 48-C , 49-C ) :   0.9234 B( 48-C , 56-H ) :   0.9407 
B( 48-C , 57-H ) :   0.9505 B( 49-C , 58-H ) :   0.9605 B( 49-C , 59-H ) :   0.9593 
B( 60-C , 61-C ) :   0.9086 B( 60-C , 64-C ) :   0.9192 B( 60-C , 65-H ) :   0.9470 
B( 60-C , 66-H ) :   0.9490 B( 61-C , 62-C ) :   0.9104 B( 61-C , 67-H ) :   0.9473 
B( 61-C , 68-H ) :   0.9556 B( 62-C , 63-C ) :   0.9176 B( 62-C , 69-H ) :   0.9554 
B( 62-C , 70-H ) :   0.9597 B( 63-C , 64-C ) :   0.8982 B( 63-C , 71-H ) :   0.9548 
B( 63-C , 72-H ) :   0.9574 B( 64-C , 73-H ) :   0.9356 B( 64-C , 74-H ) :   0.9499 
B( 75-C , 76-C ) :   0.9086 B( 75-C , 79-C ) :   0.9039 B( 75-C , 80-H ) :   0.9546 
B( 75-C , 81-H ) :   0.9454 B( 76-C , 77-C ) :   0.9066 B( 76-C , 82-H ) :   0.9492 
B( 76-C , 83-H ) :   0.9481 B( 77-C , 78-C ) :   0.9022 B( 77-C , 84-H ) :   0.9541 
B( 77-C , 85-H ) :   0.9479 B( 78-C , 79-C ) :   0.9008 B( 78-C , 86-H ) :   0.9558 
B( 78-C , 87-H ) :   0.9522 B( 79-C , 88-H ) :   0.9507 B( 79-C , 89-H ) :   0.9543 



                *******************************************
                * 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 :   -0.272180
   1 C :   -0.245665
   2 C :   -0.138121
   3 C :   -0.285468
   4 C :   -0.172415
   5 H :    0.119367
   6 H :    0.121991
   7 H :    0.117957
   8 H :    0.119147
   9 H :    0.102980
  10 H :    0.095221
  11 H :    0.116506
  12 H :    0.102733
  13 H :    0.123259
  14 H :    0.093509
  15 C :   -0.211484
  16 C :   -0.275192
  17 C :   -0.221831
  18 C :   -0.200430
  19 C :   -0.232547
  20 H :    0.099406
  21 H :    0.118141
  22 H :    0.122690
  23 H :    0.123781
  24 H :    0.118441
  25 H :    0.112512
  26 H :    0.111988
  27 H :    0.113156
  28 H :    0.110295
  29 H :    0.114230
  30 C :   -0.207253
  31 C :   -0.218783
  32 C :   -0.222267
  33 C :   -0.206013
  34 C :   -0.222820
  35 H :    0.105635
  36 H :    0.099093
  37 H :    0.084987
  38 H :    0.123046
  39 H :    0.118015
  40 H :    0.110278
  41 H :    0.120046
  42 H :    0.108449
  43 H :    0.093484
  44 H :    0.117675
  45 C :   -0.290499
  46 C :   -0.208300
  47 C :   -0.214529
  48 C :   -0.203571
  49 C :   -0.185175
  50 H :    0.119714
  51 H :    0.108284
  52 H :    0.110239
  53 H :    0.110871
  54 H :    0.113011
  55 H :    0.112861
  56 H :    0.116488
  57 H :    0.101247
  58 H :    0.102006
  59 H :    0.111091
  60 C :   -0.282543
  61 C :   -0.175398
  62 C :   -0.246263
  63 C :   -0.218388
  64 C :   -0.174007
  65 H :    0.116863
  66 H :    0.115606
  67 H :    0.114861
  68 H :    0.101327
  69 H :    0.118334
  70 H :    0.107532
  71 H :    0.106054
  72 H :    0.122690
  73 H :    0.116957
  74 H :    0.065477
  75 C :   -0.239458
  76 C :   -0.153562
  77 C :   -0.269882
  78 C :   -0.193658
  79 C :   -0.226615
  80 H :    0.105065
  81 H :    0.118454
  82 H :    0.104807
  83 H :    0.105412
  84 H :    0.110094
  85 H :    0.117794
  86 H :    0.105392
  87 H :    0.106354
  88 H :    0.103273
  89 H :    0.108139
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257691
   1 C :   -0.255038
   2 C :   -0.247860
   3 C :   -0.276265
   4 C :   -0.267941
   5 H :    0.125491
   6 H :    0.125973
   7 H :    0.118616
   8 H :    0.135977
   9 H :    0.141676
  10 H :    0.124211
  11 H :    0.139584
  12 H :    0.121328
  13 H :    0.135605
  14 H :    0.125572
  15 C :   -0.253455
  16 C :   -0.269910
  17 C :   -0.248599
  18 C :   -0.260518
  19 C :   -0.257639
  20 H :    0.124877
  21 H :    0.133077
  22 H :    0.124481
  23 H :    0.135700
  24 H :    0.129807
  25 H :    0.128010
  26 H :    0.130340
  27 H :    0.127874
  28 H :    0.127856
  29 H :    0.124905
  30 C :   -0.261739
  31 C :   -0.282737
  32 C :   -0.247876
  33 C :   -0.253136
  34 C :   -0.250513
  35 H :    0.133461
  36 H :    0.121624
  37 H :    0.141076
  38 H :    0.122499
  39 H :    0.126211
  40 H :    0.134429
  41 H :    0.119420
  42 H :    0.138503
  43 H :    0.140410
  44 H :    0.121991
  45 C :   -0.276051
  46 C :   -0.271578
  47 C :   -0.273528
  48 C :   -0.263712
  49 C :   -0.254325
  50 H :    0.117971
  51 H :    0.133223
  52 H :    0.144520
  53 H :    0.136733
  54 H :    0.130281
  55 H :    0.140379
  56 H :    0.138282
  57 H :    0.143383
  58 H :    0.130414
  59 H :    0.118546
  60 C :   -0.271247
  61 C :   -0.261384
  62 C :   -0.271504
  63 C :   -0.261394
  64 C :   -0.257172
  65 H :    0.135469
  66 H :    0.138542
  67 H :    0.125738
  68 H :    0.137533
  69 H :    0.125982
  70 H :    0.132846
  71 H :    0.136645
  72 H :    0.123013
  73 H :    0.139156
  74 H :    0.141820
  75 C :   -0.268630
  76 C :   -0.274795
  77 C :   -0.241946
  78 C :   -0.261884
  79 C :   -0.283211
  80 H :    0.134491
  81 H :    0.136781
  82 H :    0.135844
  83 H :    0.142619
  84 H :    0.127893
  85 H :    0.124911
  86 H :    0.127955
  87 H :    0.128619
  88 H :    0.139726
  89 H :    0.133376

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786381  s :     2.786381
      pz      :     0.994462  p :     3.026352
      px      :     1.036928
      py      :     0.994962
      dz2     :     0.081108  d :     0.402118
      dxz     :     0.068191
      dyz     :     0.106265
      dx2y2   :     0.083883
      dxy     :     0.062671
      f0      :     0.007463  f :     0.042840
      f+1     :     0.005710
      f-1     :     0.006665
      f+2     :     0.004284
      f-2     :     0.007674
      f+3     :     0.006239
      f-3     :     0.004805
  1 C s       :     2.783735  s :     2.783735
      pz      :     0.998438  p :     3.031609
      px      :     1.027989
      py      :     1.005182
      dz2     :     0.089158  d :     0.395829
      dxz     :     0.082777
      dyz     :     0.080692
      dx2y2   :     0.071847
      dxy     :     0.071356
      f0      :     0.007479  f :     0.043865
      f+1     :     0.004924
      f-1     :     0.008899
      f+2     :     0.007908
      f-2     :     0.005361
      f+3     :     0.005775
      f-3     :     0.003519
  2 C s       :     2.771207  s :     2.771207
      pz      :     1.012993  p :     3.032209
      px      :     1.024246
      py      :     0.994971
      dz2     :     0.055013  d :     0.399607
      dxz     :     0.091275
      dyz     :     0.097610
      dx2y2   :     0.069930
      dxy     :     0.085779
      f0      :     0.006117  f :     0.044837
      f+1     :     0.004308
      f-1     :     0.008295
      f+2     :     0.006063
      f-2     :     0.007240
      f+3     :     0.004024
      f-3     :     0.008789
  3 C s       :     2.763413  s :     2.763413
      pz      :     1.009640  p :     3.035965
      px      :     1.030516
      py      :     0.995809
      dz2     :     0.089353  d :     0.429944
      dxz     :     0.073718
      dyz     :     0.106445
      dx2y2   :     0.116621
      dxy     :     0.043806
      f0      :     0.008691  f :     0.046943
      f+1     :     0.007032
      f-1     :     0.005857
      f+2     :     0.006817
      f-2     :     0.008411
      f+3     :     0.005553
      f-3     :     0.004583
  4 C s       :     2.764751  s :     2.764751
      pz      :     1.016956  p :     3.035412
      px      :     1.015699
      py      :     1.002757
      dz2     :     0.105374  d :     0.419644
      dxz     :     0.079778
      dyz     :     0.068085
      dx2y2   :     0.064288
      dxy     :     0.102119
      f0      :     0.006887  f :     0.048133
      f+1     :     0.007619
      f-1     :     0.007355
      f+2     :     0.007657
      f-2     :     0.005601
      f+3     :     0.004970
      f-3     :     0.008044
  5 H s       :     0.807810  s :     0.807810
      pz      :     0.026918  p :     0.066699
      px      :     0.019650
      py      :     0.020132
  6 H s       :     0.805682  s :     0.805682
      pz      :     0.017083  p :     0.068345
      px      :     0.036325
      py      :     0.014938
  7 H s       :     0.809874  s :     0.809874
      pz      :     0.020421  p :     0.071510
      px      :     0.034099
      py      :     0.016990
  8 H s       :     0.803215  s :     0.803215
      pz      :     0.013655  p :     0.060808
      px      :     0.017794
      py      :     0.029359
  9 H s       :     0.785421  s :     0.785421
      pz      :     0.024884  p :     0.072902
      px      :     0.025115
      py      :     0.022903
 10 H s       :     0.803826  s :     0.803826
      pz      :     0.021995  p :     0.071962
      px      :     0.030068
      py      :     0.019900
 11 H s       :     0.794754  s :     0.794754
      pz      :     0.018840  p :     0.065662
      px      :     0.016105
      py      :     0.030716
 12 H s       :     0.804044  s :     0.804044
      pz      :     0.017046  p :     0.074628
      px      :     0.038702
      py      :     0.018880
 13 H s       :     0.798831  s :     0.798831
      pz      :     0.014313  p :     0.065564
      px      :     0.027949
      py      :     0.023302
 14 H s       :     0.802166  s :     0.802166
      pz      :     0.033421  p :     0.072262
      px      :     0.021383
      py      :     0.017457
 15 C s       :     2.803526  s :     2.803526
      pz      :     0.983797  p :     3.028301
      px      :     1.019406
      py      :     1.025098
      dz2     :     0.095650  d :     0.380762
      dxz     :     0.070980
      dyz     :     0.081542
      dx2y2   :     0.088357
      dxy     :     0.044231
      f0      :     0.005857  f :     0.040866
      f+1     :     0.008529
      f-1     :     0.006171
      f+2     :     0.005809
      f-2     :     0.005800
      f+3     :     0.003840
      f-3     :     0.004860
 16 C s       :     2.805454  s :     2.805454
      pz      :     0.987071  p :     3.034952
      px      :     1.020534
      py      :     1.027347
      dz2     :     0.059862  d :     0.388379
      dxz     :     0.098572
      dyz     :     0.097624
      dx2y2   :     0.058010
      dxy     :     0.074311
      f0      :     0.005634  f :     0.041125
      f+1     :     0.007313
      f-1     :     0.006496
      f+2     :     0.005017
      f-2     :     0.006242
      f+3     :     0.006217
      f-3     :     0.004206
 17 C s       :     2.801009  s :     2.801009
      pz      :     0.981482  p :     3.028903
      px      :     1.019541
      py      :     1.027880
      dz2     :     0.104337  d :     0.378783
      dxz     :     0.084871
      dyz     :     0.065351
      dx2y2   :     0.082419
      dxy     :     0.041805
      f0      :     0.006430  f :     0.039904
      f+1     :     0.006976
      f-1     :     0.007545
      f+2     :     0.004762
      f-2     :     0.007355
      f+3     :     0.001875
      f-3     :     0.004961
 18 C s       :     2.773974  s :     2.773974
      pz      :     0.991393  p :     3.034544
      px      :     1.020106
      py      :     1.023045
      dz2     :     0.066253  d :     0.406276
      dxz     :     0.100874
      dyz     :     0.087758
      dx2y2   :     0.070513
      dxy     :     0.080878
      f0      :     0.009272  f :     0.045725
      f+1     :     0.005367
      f-1     :     0.006050
      f+2     :     0.005019
      f-2     :     0.007151
      f+3     :     0.006208
      f-3     :     0.006659
 19 C s       :     2.782609  s :     2.782609
      pz      :     0.979555  p :     3.030735
      px      :     1.025035
      py      :     1.026145
      dz2     :     0.080929  d :     0.400605
      dxz     :     0.093371
      dyz     :     0.073828
      dx2y2   :     0.092121
      dxy     :     0.060356
      f0      :     0.008330  f :     0.043689
      f+1     :     0.004971
      f-1     :     0.006884
      f+2     :     0.006458
      f-2     :     0.005567
      f+3     :     0.006153
      f-3     :     0.005326
 20 H s       :     0.807510  s :     0.807510
      pz      :     0.018204  p :     0.067613
      px      :     0.015521
      py      :     0.033887
 21 H s       :     0.805391  s :     0.805391
      pz      :     0.013238  p :     0.061532
      px      :     0.033770
      py      :     0.014524
 22 H s       :     0.808249  s :     0.808249
      pz      :     0.020984  p :     0.067270
      px      :     0.020520
      py      :     0.025766
 23 H s       :     0.806754  s :     0.806754
      pz      :     0.023602  p :     0.057546
      px      :     0.016761
      py      :     0.017183
 24 H s       :     0.804075  s :     0.804075
      pz      :     0.014173  p :     0.066118
      px      :     0.014475
      py      :     0.037470
 25 H s       :     0.805788  s :     0.805788
      pz      :     0.015443  p :     0.066202
      px      :     0.033399
      py      :     0.017361
 26 H s       :     0.800641  s :     0.800641
      pz      :     0.019187  p :     0.069019
      px      :     0.021627
      py      :     0.028205
 27 H s       :     0.802246  s :     0.802246
      pz      :     0.023869  p :     0.069880
      px      :     0.027821
      py      :     0.018191
 28 H s       :     0.803807  s :     0.803807
      pz      :     0.020587  p :     0.068337
      px      :     0.032070
      py      :     0.015680
 29 H s       :     0.806114  s :     0.806114
      pz      :     0.017465  p :     0.068980
      px      :     0.018151
      py      :     0.033364
 30 C s       :     2.764552  s :     2.764552
      pz      :     0.998063  p :     3.016912
      px      :     1.025737
      py      :     0.993113
      dz2     :     0.098614  d :     0.432056
      dxz     :     0.079893
      dyz     :     0.110063
      dx2y2   :     0.098559
      dxy     :     0.044927
      f0      :     0.011056  f :     0.048218
      f+1     :     0.005858
      f-1     :     0.006445
      f+2     :     0.006478
      f-2     :     0.008863
      f+3     :     0.005626
      f-3     :     0.003890
 31 C s       :     2.755543  s :     2.755543
      pz      :     1.001201  p :     3.030898
      px      :     1.017182
      py      :     1.012515
      dz2     :     0.080792  d :     0.444785
      dxz     :     0.111650
      dyz     :     0.082181
      dx2y2   :     0.089044
      dxy     :     0.081119
      f0      :     0.008259  f :     0.051510
      f+1     :     0.007706
      f-1     :     0.005966
      f+2     :     0.009796
      f-2     :     0.007058
      f+3     :     0.006289
      f-3     :     0.006437
 32 C s       :     2.771078  s :     2.771078
      pz      :     0.997280  p :     3.023374
      px      :     1.023210
      py      :     1.002885
      dz2     :     0.081435  d :     0.407715
      dxz     :     0.051671
      dyz     :     0.109502
      dx2y2   :     0.089119
      dxy     :     0.075988
      f0      :     0.006101  f :     0.045708
      f+1     :     0.006714
      f-1     :     0.006952
      f+2     :     0.005184
      f-2     :     0.006646
      f+3     :     0.005206
      f-3     :     0.008907
 33 C s       :     2.768794  s :     2.768794
      pz      :     0.995673  p :     3.028201
      px      :     1.019251
      py      :     1.013277
      dz2     :     0.082719  d :     0.409788
      dxz     :     0.094473
      dyz     :     0.076959
      dx2y2   :     0.075638
      dxy     :     0.079999
      f0      :     0.007034  f :     0.046354
      f+1     :     0.004812
      f-1     :     0.008564
      f+2     :     0.008620
      f-2     :     0.005734
      f+3     :     0.007304
      f-3     :     0.004285
 34 C s       :     2.780108  s :     2.780108
      pz      :     1.007160  p :     3.020240
      px      :     1.006852
      py      :     1.006228
      dz2     :     0.085404  d :     0.403826
      dxz     :     0.069567
      dyz     :     0.089499
      dx2y2   :     0.082875
      dxy     :     0.076481
      f0      :     0.004349  f :     0.046338
      f+1     :     0.006789
      f-1     :     0.009114
      f+2     :     0.006232
      f-2     :     0.007498
      f+3     :     0.004232
      f-3     :     0.008123
 35 H s       :     0.803430  s :     0.803430
      pz      :     0.018270  p :     0.063109
      px      :     0.014972
      py      :     0.029868
 36 H s       :     0.802952  s :     0.802952
      pz      :     0.018979  p :     0.075424
      px      :     0.037935
      py      :     0.018510
 37 H s       :     0.797238  s :     0.797238
      pz      :     0.023624  p :     0.061686
      px      :     0.024006
      py      :     0.014056
 38 H s       :     0.802779  s :     0.802779
      pz      :     0.020418  p :     0.074722
      px      :     0.020975
      py      :     0.033329
 39 H s       :     0.804391  s :     0.804391
      pz      :     0.029963  p :     0.069398
      px      :     0.016009
      py      :     0.023426
 40 H s       :     0.796261  s :     0.796261
      pz      :     0.015663  p :     0.069310
      px      :     0.033945
      py      :     0.019701
 41 H s       :     0.806086  s :     0.806086
      pz      :     0.018335  p :     0.074495
      px      :     0.021594
      py      :     0.034566
 42 H s       :     0.796534  s :     0.796534
      pz      :     0.021595  p :     0.064963
      px      :     0.028396
      py      :     0.014971
 43 H s       :     0.802384  s :     0.802384
      pz      :     0.011989  p :     0.057206
      px      :     0.030523
      py      :     0.014695
 44 H s       :     0.806725  s :     0.806725
      pz      :     0.032850  p :     0.071284
      px      :     0.020078
      py      :     0.018356
 45 C s       :     2.779281  s :     2.779281
      pz      :     1.005967  p :     3.033536
      px      :     1.026753
      py      :     1.000816
      dz2     :     0.101526  d :     0.417282
      dxz     :     0.063161
      dyz     :     0.093835
      dx2y2   :     0.073696
      dxy     :     0.085063
      f0      :     0.008440  f :     0.045952
      f+1     :     0.005626
      f-1     :     0.008268
      f+2     :     0.006353
      f-2     :     0.007397
      f+3     :     0.005638
      f-3     :     0.004231
 46 C s       :     2.785836  s :     2.785836
      pz      :     1.004430  p :     3.024516
      px      :     1.015563
      py      :     1.004524
      dz2     :     0.100303  d :     0.415010
      dxz     :     0.040295
      dyz     :     0.092714
      dx2y2   :     0.101034
      dxy     :     0.080663
      f0      :     0.003743  f :     0.046215
      f+1     :     0.004949
      f-1     :     0.010029
      f+2     :     0.006539
      f-2     :     0.008313
      f+3     :     0.005741
      f-3     :     0.006901
 47 C s       :     2.778747  s :     2.778747
      pz      :     1.002266  p :     3.021085
      px      :     1.015252
      py      :     1.003567
      dz2     :     0.097084  d :     0.427158
      dxz     :     0.102747
      dyz     :     0.089099
      dx2y2   :     0.090489
      dxy     :     0.047739
      f0      :     0.007064  f :     0.046537
      f+1     :     0.007492
      f-1     :     0.010606
      f+2     :     0.006880
      f-2     :     0.005085
      f+3     :     0.005869
      f-3     :     0.003541
 48 C s       :     2.778550  s :     2.778550
      pz      :     1.004174  p :     3.020324
      px      :     1.012059
      py      :     1.004091
      dz2     :     0.086109  d :     0.416148
      dxz     :     0.077918
      dyz     :     0.104431
      dx2y2   :     0.079582
      dxy     :     0.068108
      f0      :     0.010105  f :     0.048689
      f+1     :     0.007299
      f-1     :     0.008425
      f+2     :     0.004823
      f-2     :     0.005544
      f+3     :     0.007165
      f-3     :     0.005327
 49 C s       :     2.765871  s :     2.765871
      pz      :     0.997472  p :     3.026139
      px      :     1.027098
      py      :     1.001570
      dz2     :     0.076763  d :     0.415319
      dxz     :     0.090337
      dyz     :     0.089221
      dx2y2   :     0.069524
      dxy     :     0.089475
      f0      :     0.007900  f :     0.046996
      f+1     :     0.005388
      f-1     :     0.007222
      f+2     :     0.008806
      f-2     :     0.004621
      f+3     :     0.005065
      f-3     :     0.007993
 50 H s       :     0.809753  s :     0.809753
      pz      :     0.017478  p :     0.072275
      px      :     0.021800
      py      :     0.032997
 51 H s       :     0.803816  s :     0.803816
      pz      :     0.014912  p :     0.062961
      px      :     0.032525
      py      :     0.015524
 52 H s       :     0.792137  s :     0.792137
      pz      :     0.013879  p :     0.063343
      px      :     0.034355
      py      :     0.015108
 53 H s       :     0.800874  s :     0.800874
      pz      :     0.031774  p :     0.062393
      px      :     0.013377
      py      :     0.017243
 54 H s       :     0.801932  s :     0.801932
      pz      :     0.015780  p :     0.067787
      px      :     0.018423
      py      :     0.033584
 55 H s       :     0.801085  s :     0.801085
      pz      :     0.016613  p :     0.058535
      px      :     0.029098
      py      :     0.012825
 56 H s       :     0.801019  s :     0.801019
      pz      :     0.018547  p :     0.060699
      px      :     0.020797
      py      :     0.021355
 57 H s       :     0.793008  s :     0.793008
      pz      :     0.015001  p :     0.063609
      px      :     0.034340
      py      :     0.014268
 58 H s       :     0.800807  s :     0.800807
      pz      :     0.026195  p :     0.068779
      px      :     0.026728
      py      :     0.015856
 59 H s       :     0.805706  s :     0.805706
      pz      :     0.020148  p :     0.075748
      px      :     0.031796
      py      :     0.023805
 60 C s       :     2.799472  s :     2.799472
      pz      :     0.996651  p :     3.026987
      px      :     1.009786
      py      :     1.020551
      dz2     :     0.085963  d :     0.400609
      dxz     :     0.095420
      dyz     :     0.078051
      dx2y2   :     0.042257
      dxy     :     0.098917
      f0      :     0.006974  f :     0.044179
      f+1     :     0.009306
      f-1     :     0.004012
      f+2     :     0.008339
      f-2     :     0.006026
      f+3     :     0.005986
      f-3     :     0.003537
 61 C s       :     2.777415  s :     2.777415
      pz      :     1.005560  p :     3.022291
      px      :     0.997646
      py      :     1.019085
      dz2     :     0.066708  d :     0.414831
      dxz     :     0.093770
      dyz     :     0.097045
      dx2y2   :     0.088455
      dxy     :     0.068852
      f0      :     0.005746  f :     0.046848
      f+1     :     0.010865
      f-1     :     0.004638
      f+2     :     0.006477
      f-2     :     0.006293
      f+3     :     0.006324
      f-3     :     0.006505
 62 C s       :     2.757848  s :     2.757848
      pz      :     0.999061  p :     3.029993
      px      :     1.006891
      py      :     1.024042
      dz2     :     0.101060  d :     0.434716
      dxz     :     0.119779
      dyz     :     0.074776
      dx2y2   :     0.094123
      dxy     :     0.044979
      f0      :     0.009534  f :     0.048948
      f+1     :     0.008445
      f-1     :     0.006541
      f+2     :     0.006945
      f-2     :     0.008991
      f+3     :     0.003384
      f-3     :     0.005108
 63 C s       :     2.761392  s :     2.761392
      pz      :     1.007292  p :     3.029577
      px      :     0.991808
      py      :     1.030476
      dz2     :     0.091815  d :     0.422265
      dxz     :     0.081509
      dyz     :     0.095499
      dx2y2   :     0.063746
      dxy     :     0.089696
      f0      :     0.008814  f :     0.048160
      f+1     :     0.007817
      f-1     :     0.006506
      f+2     :     0.007818
      f-2     :     0.005034
      f+3     :     0.007074
      f-3     :     0.005097
 64 C s       :     2.789047  s :     2.789047
      pz      :     0.998362  p :     3.024077
      px      :     1.007954
      py      :     1.017760
      dz2     :     0.087633  d :     0.400184
      dxz     :     0.104537
      dyz     :     0.048990
      dx2y2   :     0.095099
      dxy     :     0.063925
      f0      :     0.005845  f :     0.043864
      f+1     :     0.006916
      f-1     :     0.007054
      f+2     :     0.004006
      f-2     :     0.008354
      f+3     :     0.005071
      f-3     :     0.006619
 65 H s       :     0.802512  s :     0.802512
      pz      :     0.012607  p :     0.062019
      px      :     0.021972
      py      :     0.027440
 66 H s       :     0.801056  s :     0.801056
      pz      :     0.020654  p :     0.060402
      px      :     0.016598
      py      :     0.023149
 67 H s       :     0.806161  s :     0.806161
      pz      :     0.028142  p :     0.068102
      px      :     0.015279
      py      :     0.024681
 68 H s       :     0.795230  s :     0.795230
      pz      :     0.016855  p :     0.067237
      px      :     0.016871
      py      :     0.033511
 69 H s       :     0.799907  s :     0.799907
      pz      :     0.022532  p :     0.074111
      px      :     0.032314
      py      :     0.019265
 70 H s       :     0.799141  s :     0.799141
      pz      :     0.015685  p :     0.068013
      px      :     0.016683
      py      :     0.035645
 71 H s       :     0.795654  s :     0.795654
      pz      :     0.016262  p :     0.067701
      px      :     0.025675
      py      :     0.025764
 72 H s       :     0.803767  s :     0.803767
      pz      :     0.029954  p :     0.073220
      px      :     0.017106
      py      :     0.026161
 73 H s       :     0.796944  s :     0.796944
      pz      :     0.013503  p :     0.063900
      px      :     0.013067
      py      :     0.037330
 74 H s       :     0.792049  s :     0.792049
      pz      :     0.028439  p :     0.066131
      px      :     0.020768
      py      :     0.016924
 75 C s       :     2.778400  s :     2.778400
      pz      :     0.991654  p :     3.017580
      px      :     1.016956
      py      :     1.008970
      dz2     :     0.079711  d :     0.425116
      dxz     :     0.096203
      dyz     :     0.085756
      dx2y2   :     0.068989
      dxy     :     0.094458
      f0      :     0.007403  f :     0.047534
      f+1     :     0.006252
      f-1     :     0.007527
      f+2     :     0.007546
      f-2     :     0.005279
      f+3     :     0.005106
      f-3     :     0.008421
 76 C s       :     2.765686  s :     2.765686
      pz      :     1.004190  p :     3.029530
      px      :     1.012070
      py      :     1.013270
      dz2     :     0.087188  d :     0.429270
      dxz     :     0.054779
      dyz     :     0.117994
      dx2y2   :     0.102485
      dxy     :     0.066824
      f0      :     0.007406  f :     0.050308
      f+1     :     0.007008
      f-1     :     0.007557
      f+2     :     0.006207
      f-2     :     0.007923
      f+3     :     0.006543
      f-3     :     0.007664
 77 C s       :     2.794454  s :     2.794454
      pz      :     1.006670  p :     3.020336
      px      :     1.021741
      py      :     0.991926
      dz2     :     0.079378  d :     0.385714
      dxz     :     0.081654
      dyz     :     0.082083
      dx2y2   :     0.046854
      dxy     :     0.095745
      f0      :     0.007172  f :     0.041441
      f+1     :     0.004599
      f-1     :     0.007855
      f+2     :     0.006058
      f-2     :     0.005175
      f+3     :     0.005752
      f-3     :     0.004829
 78 C s       :     2.770868  s :     2.770868
      pz      :     1.018068  p :     3.026392
      px      :     1.006826
      py      :     1.001498
      dz2     :     0.102290  d :     0.416129
      dxz     :     0.044290
      dyz     :     0.088241
      dx2y2   :     0.089863
      dxy     :     0.091444
      f0      :     0.004346  f :     0.048496
      f+1     :     0.005374
      f-1     :     0.009788
      f+2     :     0.005958
      f-2     :     0.009981
      f+3     :     0.006684
      f-3     :     0.006365
 79 C s       :     2.769739  s :     2.769739
      pz      :     1.002453  p :     3.016679
      px      :     1.003194
      py      :     1.011032
      dz2     :     0.104975  d :     0.445586
      dxz     :     0.074190
      dyz     :     0.105531
      dx2y2   :     0.064483
      dxy     :     0.096408
      f0      :     0.008798  f :     0.051207
      f+1     :     0.005247
      f-1     :     0.009617
      f+2     :     0.006948
      f-2     :     0.009412
      f+3     :     0.005671
      f-3     :     0.005514
 80 H s       :     0.799649  s :     0.799649
      pz      :     0.015828  p :     0.065860
      px      :     0.024623
      py      :     0.025409
 81 H s       :     0.803764  s :     0.803764
      pz      :     0.026209  p :     0.059455
      px      :     0.021299
      py      :     0.011947
 82 H s       :     0.796627  s :     0.796627
      pz      :     0.027958  p :     0.067528
      px      :     0.015168
      py      :     0.024403
 83 H s       :     0.793887  s :     0.793887
      pz      :     0.014959  p :     0.063495
      px      :     0.033626
      py      :     0.014910
 84 H s       :     0.805330  s :     0.805330
      pz      :     0.015227  p :     0.066777
      px      :     0.024137
      py      :     0.027412
 85 H s       :     0.808241  s :     0.808241
      pz      :     0.024343  p :     0.066848
      px      :     0.023800
      py      :     0.018705
 86 H s       :     0.802744  s :     0.802744
      pz      :     0.015836  p :     0.069300
      px      :     0.036395
      py      :     0.017069
 87 H s       :     0.801571  s :     0.801571
      pz      :     0.033478  p :     0.069810
      px      :     0.017754
      py      :     0.018578
 88 H s       :     0.797536  s :     0.797536
      pz      :     0.014078  p :     0.062738
      px      :     0.032532
      py      :     0.016128
 89 H s       :     0.803664  s :     0.803664
      pz      :     0.018028  p :     0.062959
      px      :     0.019447
      py      :     0.025485


                      *****************************
                      * 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      6.2722     6.0000    -0.2722     3.9624     3.6324     0.3300
  1 C      6.2457     6.0000    -0.2457     4.0182     3.6939     0.3243
  2 C      6.1381     6.0000    -0.1381     3.9770     3.6605     0.3164
  3 C      6.2855     6.0000    -0.2855     3.9586     3.6300     0.3286
  4 C      6.1724     6.0000    -0.1724     4.0163     3.7027     0.3136
  5 H      0.8806     1.0000     0.1194     0.9692     0.9177     0.0515
  6 H      0.8780     1.0000     0.1220     0.9738     0.9234     0.0504
  7 H      0.8820     1.0000     0.1180     0.9786     0.9300     0.0487
  8 H      0.8809     1.0000     0.1191     0.9744     0.9221     0.0523
  9 H      0.8970     1.0000     0.1030     0.9912     0.9382     0.0529
 10 H      0.9048     1.0000     0.0952     0.9808     0.9291     0.0517
 11 H      0.8835     1.0000     0.1165     0.9729     0.9206     0.0523
 12 H      0.8973     1.0000     0.1027     0.9907     0.9378     0.0528
 13 H      0.8767     1.0000     0.1233     0.9686     0.9187     0.0499
 14 H      0.9065     1.0000     0.0935     0.9907     0.9405     0.0502
 15 C      6.2115     6.0000    -0.2115     3.9615     3.6365     0.3251
 16 C      6.2752     6.0000    -0.2752     3.9729     3.6398     0.3331
 17 C      6.2218     6.0000    -0.2218     3.9732     3.6496     0.3236
 18 C      6.2004     6.0000    -0.2004     3.9942     3.6834     0.3108
 19 C      6.2325     6.0000    -0.2325     3.9846     3.6675     0.3172
 20 H      0.9006     1.0000     0.0994     0.9886     0.9353     0.0533
 21 H      0.8819     1.0000     0.1181     0.9743     0.9224     0.0519
 22 H      0.8773     1.0000     0.1227     0.9718     0.9213     0.0505
 23 H      0.8762     1.0000     0.1238     0.9696     0.9150     0.0547
 24 H      0.8816     1.0000     0.1184     0.9751     0.9246     0.0506
 25 H      0.8875     1.0000     0.1125     0.9781     0.9260     0.0520
 26 H      0.8880     1.0000     0.1120     0.9775     0.9287     0.0488
 27 H      0.8868     1.0000     0.1132     0.9797     0.9308     0.0489
 28 H      0.8897     1.0000     0.1103     0.9769     0.9265     0.0504
 29 H      0.8858     1.0000     0.1142     0.9791     0.9291     0.0500
 30 C      6.2073     6.0000    -0.2073     3.9578     3.6432     0.3146
 31 C      6.2188     6.0000    -0.2188     3.9606     3.6469     0.3138
 32 C      6.2223     6.0000    -0.2223     4.0021     3.6867     0.3154
 33 C      6.2060     6.0000    -0.2060     3.9949     3.6845     0.3104
 34 C      6.2228     6.0000    -0.2228     4.0054     3.6876     0.3178
 35 H      0.8944     1.0000     0.1056     0.9744     0.9223     0.0521
 36 H      0.9009     1.0000     0.0991     0.9941     0.9441     0.0500
 37 H      0.9150     1.0000     0.0850     0.9801     0.9242     0.0559
 38 H      0.8770     1.0000     0.1230     0.9758     0.9287     0.0471
 39 H      0.8820     1.0000     0.1180     0.9845     0.9357     0.0488
 40 H      0.8897     1.0000     0.1103     0.9759     0.9260     0.0500
 41 H      0.8800     1.0000     0.1200     0.9794     0.9322     0.0472
 42 H      0.8916     1.0000     0.1084     0.9756     0.9245     0.0511
 43 H      0.9065     1.0000     0.0935     0.9847     0.9291     0.0556
 44 H      0.8823     1.0000     0.1177     0.9776     0.9300     0.0476
 45 C      6.2905     6.0000    -0.2905     3.9689     3.6431     0.3258
 46 C      6.2083     6.0000    -0.2083     3.9675     3.6490     0.3185
 47 C      6.2145     6.0000    -0.2145     4.0006     3.6843     0.3162
 48 C      6.2036     6.0000    -0.2036     4.0205     3.7078     0.3127
 49 C      6.1852     6.0000    -0.1852     3.9715     3.6620     0.3095
 50 H      0.8803     1.0000     0.1197     0.9718     0.9222     0.0496
 51 H      0.8917     1.0000     0.1083     0.9709     0.9179     0.0529
 52 H      0.8898     1.0000     0.1102     0.9763     0.9239     0.0524
 53 H      0.8891     1.0000     0.1109     0.9836     0.9302     0.0534
 54 H      0.8870     1.0000     0.1130     0.9780     0.9279     0.0501
 55 H      0.8871     1.0000     0.1129     0.9743     0.9208     0.0535
 56 H      0.8835     1.0000     0.1165     0.9749     0.9242     0.0507
 57 H      0.8988     1.0000     0.1012     0.9838     0.9321     0.0517
 58 H      0.8980     1.0000     0.1020     0.9794     0.9291     0.0503
 59 H      0.8889     1.0000     0.1111     0.9806     0.9333     0.0473
 60 C      6.2825     6.0000    -0.2825     4.0218     3.6924     0.3295
 61 C      6.1754     6.0000    -0.1754     3.9604     3.6453     0.3151
 62 C      6.2463     6.0000    -0.2463     4.0015     3.6902     0.3113
 63 C      6.2184     6.0000    -0.2184     4.0112     3.7010     0.3102
 64 C      6.1740     6.0000    -0.1740     3.9979     3.6750     0.3229
 65 H      0.8831     1.0000     0.1169     0.9775     0.9253     0.0521
 66 H      0.8844     1.0000     0.1156     0.9821     0.9285     0.0536
 67 H      0.8851     1.0000     0.1149     0.9780     0.9290     0.0490
 68 H      0.8987     1.0000     0.1013     0.9804     0.9288     0.0515
 69 H      0.8817     1.0000     0.1183     0.9748     0.9262     0.0486
 70 H      0.8925     1.0000     0.1075     0.9727     0.9218     0.0509
 71 H      0.8939     1.0000     0.1061     0.9777     0.9265     0.0512
 72 H      0.8773     1.0000     0.1227     0.9735     0.9264     0.0471
 73 H      0.8830     1.0000     0.1170     0.9767     0.9254     0.0513
 74 H      0.9345     1.0000     0.0655     1.0021     0.9471     0.0550
 75 C      6.2395     6.0000    -0.2395     3.9950     3.6766     0.3184
 76 C      6.1536     6.0000    -0.1536     3.9701     3.6652     0.3049
 77 C      6.2699     6.0000    -0.2699     4.0063     3.6812     0.3251
 78 C      6.1937     6.0000    -0.1937     3.9603     3.6503     0.3101
 79 C      6.2266     6.0000    -0.2266     3.9656     3.6516     0.3140
 80 H      0.8949     1.0000     0.1051     0.9795     0.9284     0.0511
 81 H      0.8815     1.0000     0.1185     0.9781     0.9252     0.0529
 82 H      0.8952     1.0000     0.1048     0.9925     0.9429     0.0495
 83 H      0.8946     1.0000     0.1054     0.9795     0.9286     0.0509
 84 H      0.8899     1.0000     0.1101     0.9759     0.9245     0.0514
 85 H      0.8822     1.0000     0.1178     0.9765     0.9261     0.0504
 86 H      0.8946     1.0000     0.1054     0.9799     0.9307     0.0492
 87 H      0.8936     1.0000     0.1064     0.9810     0.9315     0.0495
 88 H      0.8967     1.0000     0.1033     0.9783     0.9256     0.0527
 89 H      0.8919     1.0000     0.1081     0.9737     0.9224     0.0513

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9042 B(  0-C ,  4-C ) :   0.9210 B(  0-C ,  5-H ) :   0.9399 
B(  0-C ,  6-H ) :   0.9356 B(  1-C ,  2-C ) :   0.9262 B(  1-C ,  7-H ) :   0.9471 
B(  1-C ,  8-H ) :   0.9268 B(  2-C ,  3-C ) :   0.8873 B(  2-C ,  9-H ) :   0.9567 
B(  2-C , 10-H ) :   0.9245 B(  3-C ,  4-C ) :   0.9175 B(  3-C , 11-H ) :   0.9391 
B(  3-C , 12-H ) :   0.9372 B(  4-C , 13-H ) :   0.9367 B(  4-C , 14-H ) :   0.9339 
B( 15-C , 16-C ) :   0.9000 B( 15-C , 19-C ) :   0.9042 B( 15-C , 20-H ) :   0.9424 
B( 15-C , 21-H ) :   0.9312 B( 16-C , 17-C ) :   0.8976 B( 16-C , 22-H ) :   0.9327 
B( 16-C , 23-H ) :   0.9364 B( 17-C , 18-C ) :   0.9190 B( 17-C , 24-H ) :   0.9358 
B( 17-C , 25-H ) :   0.9379 B( 18-C , 19-C ) :   0.9205 B( 18-C , 26-H ) :   0.9425 
B( 18-C , 27-H ) :   0.9372 B( 19-C , 28-H ) :   0.9411 B( 19-C , 29-H ) :   0.9409 
B( 30-C , 31-C ) :   0.9008 B( 30-C , 34-C ) :   0.9029 B( 30-C , 35-H ) :   0.9321 
B( 30-C , 36-H ) :   0.9573 B( 31-C , 32-C ) :   0.9088 B( 31-C , 37-H ) :   0.9430 
B( 31-C , 38-H ) :   0.9373 B( 32-C , 33-C ) :   0.9195 B( 32-C , 39-H ) :   0.9413 
B( 32-C , 40-H ) :   0.9390 B( 33-C , 34-C ) :   0.9289 B( 33-C , 41-H ) :   0.9399 
B( 33-C , 42-H ) :   0.9392 B( 34-C , 43-H ) :   0.9352 B( 34-C , 44-H ) :   0.9411 
B( 45-C , 46-C ) :   0.9043 B( 45-C , 49-C ) :   0.8911 B( 45-C , 50-H ) :   0.9364 
B( 45-C , 51-H ) :   0.9438 B( 46-C , 47-C ) :   0.9174 B( 46-C , 52-H ) :   0.9383 
B( 46-C , 53-H ) :   0.9284 B( 47-C , 48-C ) :   0.9352 B( 47-C , 54-H ) :   0.9409 
B( 47-C , 55-H ) :   0.9279 B( 48-C , 49-C ) :   0.9326 B( 48-C , 56-H ) :   0.9284 
B( 48-C , 57-H ) :   0.9369 B( 49-C , 58-H ) :   0.9445 B( 49-C , 59-H ) :   0.9495 
B( 60-C , 61-C ) :   0.9164 B( 60-C , 64-C ) :   0.9270 B( 60-C , 65-H ) :   0.9336 
B( 60-C , 66-H ) :   0.9347 B( 61-C , 62-C ) :   0.9169 B( 61-C , 67-H ) :   0.9364 
B( 61-C , 68-H ) :   0.9406 B( 62-C , 63-C ) :   0.9273 B( 62-C , 69-H ) :   0.9408 
B( 62-C , 70-H ) :   0.9453 B( 63-C , 64-C ) :   0.9166 B( 63-C , 71-H ) :   0.9367 
B( 63-C , 72-H ) :   0.9448 B( 64-C , 73-H ) :   0.9231 B( 64-C , 74-H ) :   0.9345 
B( 75-C , 76-C ) :   0.9217 B( 75-C , 79-C ) :   0.9096 B( 75-C , 80-H ) :   0.9415 
B( 75-C , 81-H ) :   0.9298 B( 76-C , 77-C ) :   0.9197 B( 76-C , 82-H ) :   0.9383 
B( 76-C , 83-H ) :   0.9350 B( 77-C , 78-C ) :   0.9017 B( 77-C , 84-H ) :   0.9417 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.9108 B( 78-C , 86-H ) :   0.9468 
B( 78-C , 87-H ) :   0.9409 B( 79-C , 88-H ) :   0.9371 B( 79-C , 89-H ) :   0.9411 



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

Total time                : 1825.945 sec
Integral trafo            :   18.942 sec (  1.0%)
FC preparation            :   42.142 sec (  2.3%)
I/O of integrals          :    0.571 sec (  0.0%)
K(i,j) Operators          :  100.423 sec (  5.5%)
T(i,j) pair energies      :    8.432 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.838 sec (  0.0%)
Gamma(ia|P)               :   92.318 sec (  5.1%)
Gamma-Trafo               :    6.724 sec (  0.4%)
D(virtual)                :    2.759 sec (  0.2%)
D(internal)               :  280.664 sec ( 15.4%)
W(virtual)                :    5.509 sec (  0.3%)
W(internal)               :  559.576 sec ( 30.6%)
L(virtual)                :   96.336 sec (  5.3%)
L(internal)               :    3.382 sec (  0.2%)
G(D)                      :   23.499 sec (  1.3%)
G(Z)                      :   24.559 sec (  1.3%)
Z-Vector Solution         :   60.343 sec (  3.3%)
3-Index Derivative        :  129.335 sec (  7.1%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   25.431 sec (  1.4%)
Separable Gradient (COSX) :  198.800 sec ( 10.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.262066424 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00038538   0.01375953   0.00834893
  1:  -0.03654872  -0.00001172  -0.03483683
  2:   0.00947755  -0.02038049  -0.02010820
  3:  -0.00070664  -0.00430582   0.02759478
  4:   0.03289860   0.02369348   0.00948239
  5:  -0.01204235   0.00333756   0.00634862
  6:   0.01004463  -0.01347155   0.00422304
  7:   0.01785102   0.00322190   0.00944537
  8:   0.00596807  -0.01669296   0.00790950
  9:   0.00380635   0.00775675   0.01792116
 10:  -0.00982872   0.00426126   0.00933720
 11:   0.02199127   0.00403678   0.00208271
 12:  -0.02788888   0.02089505  -0.02201363
 13:  -0.00681440  -0.00543432  -0.00948416
 14:  -0.01258021  -0.02011955  -0.02073848
 15:   0.00160605  -0.00847622   0.01064095
 16:   0.00955037   0.00194631  -0.00333581
 17:  -0.00480505   0.01143561  -0.00529245
 18:  -0.00084388   0.00816327  -0.03669642
 19:  -0.01831085   0.00288718  -0.03652137
 20:  -0.00807546   0.00396955   0.00214369
 21:   0.01760877   0.00774356   0.00346570
 22:  -0.00577282  -0.00592129   0.00953195
 23:  -0.00494580  -0.01219056   0.03375703
 24:  -0.00233123   0.00103095  -0.01439251
 25:   0.00165984  -0.00021518   0.01241273
 26:  -0.00324403  -0.01520191   0.00655165
 27:   0.01493891   0.00135664   0.01132974
 28:  -0.00749780  -0.00625072   0.00742997
 29:   0.01092193   0.01105320  -0.00199100
 30:  -0.02044249   0.02290421  -0.05552349
 31:   0.05861375  -0.03014047   0.02501318
 32:   0.00195335   0.01192025  -0.01139890
 33:  -0.04642543   0.03013488   0.00487200
 34:   0.04945003  -0.00212263   0.04073522
 35:  -0.00123085  -0.00369229   0.00491611
 36:   0.04050983   0.00098212   0.00913242
 37:  -0.00994191  -0.01060105  -0.00501283
 38:  -0.03549170   0.02424382   0.00122366
 39:   0.00086579  -0.01054851   0.01099313
 40:  -0.01920771  -0.00844346  -0.00997974
 41:   0.01969799  -0.03232950   0.00946777
 42:   0.00166287  -0.00749623  -0.00112890
 43:  -0.03085594   0.00430756  -0.00238129
 44:  -0.00698410   0.01052363  -0.01922788
 45:   0.01449772   0.00813249   0.03973721
 46:   0.01480664  -0.02673855  -0.00598512
 47:  -0.01422167   0.00206356  -0.04012453
 48:  -0.01067236  -0.00485047  -0.00268227
 49:   0.04202009   0.01400974  -0.01381882
 50:  -0.02213234  -0.01003680  -0.01623751
 51:  -0.00581977   0.01026108  -0.00434029
 52:  -0.01322820   0.01050105  -0.01148109
 53:   0.00219583   0.02236167   0.00933716
 54:   0.00689295   0.00992937   0.00119093
 55:   0.01681011  -0.00891389   0.01830952
 56:  -0.01511202  -0.01026639  -0.00680481
 57:   0.00991514   0.01648788   0.00771005
 58:   0.00618745  -0.00441381   0.01457922
 59:  -0.03358167  -0.02744144   0.01188209
 60:   0.00390239   0.00432759   0.01761811
 61:  -0.01628274  -0.02661680  -0.02194015
 62:  -0.01792796  -0.01697526   0.01073592
 63:   0.01421278   0.04808682   0.02980699
 64:  -0.01485484  -0.01595011  -0.00769830
 65:   0.00699369   0.01826379  -0.00934605
 66:   0.00053968  -0.01255957  -0.02266979
 67:   0.01443239   0.00260679   0.00515384
 68:  -0.00563016   0.00233791   0.01782324
 69:   0.03502135   0.02427015   0.00075546
 70:  -0.01067529  -0.01561863   0.00236581
 71:   0.00299699   0.01445615  -0.00358721
 72:  -0.00870624  -0.02615515  -0.02218967
 73:   0.00553945  -0.01475480   0.00003752
 74:  -0.00562501   0.01142999   0.00502942
 75:  -0.02751275  -0.03843753   0.01257397
 76:   0.00724486   0.00540759  -0.02276218
 77:  -0.03122555  -0.01002927  -0.02079042
 78:   0.03277196   0.04603555   0.00405494
 79:  -0.01225810  -0.03602919   0.02738820
 80:   0.00328214  -0.00029050   0.00667548
 81:   0.01106189   0.00546361  -0.02131041
 82:   0.01082144   0.00786816   0.00854541
 83:  -0.00039223   0.00895941   0.00957218
 84:  -0.00313581   0.00028290   0.00715611
 85:   0.00680671  -0.00788432  -0.00007785
 86:  -0.01374658   0.01254753  -0.00686882
 87:   0.00273864   0.00752890  -0.02196447
 88:   0.01213532  -0.00656274   0.01123881
 89:   0.00114649   0.00523685   0.00727170

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.283340
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.262066424405
-------------------------   --------------------


                            ***************************************
                            *     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  = (45.344280, 44.760970 38.937898)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32334      -0.40538      -0.18962
Nuclear contribution   :     -0.39364       0.49807       0.01607
                        -----------------------------------------
Total Dipole Moment    :     -0.07029       0.09269      -0.17355
                        -----------------------------------------
Magnitude (a.u.)       :      0.20893
Magnitude (Debye)      :      0.53107



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003510     0.002403     0.002083 
Rotational constants in MHz :   105.230752    72.025380    62.454065 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.132542     0.153582    -0.049984 
x,y,z [Debye]:    -0.336895     0.390374    -0.127050 

 

                         *** 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  = (45.344280, 44.760970 38.937898)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.32197      -0.40459      -0.19097
Nuclear contribution   :     -0.39364       0.49807       0.01607
                        -----------------------------------------
Total Dipole Moment    :     -0.07166       0.09348      -0.17491
                        -----------------------------------------
Magnitude (a.u.)       :      0.21087
Magnitude (Debye)      :      0.53599



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003510     0.002403     0.002083 
Rotational constants in MHz :   105.230752    72.025380    62.454065 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.133442     0.155458    -0.049925 
x,y,z [Debye]:    -0.339182     0.395143    -0.126900 

 

                           *** 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  = (45.344280, 44.760970 38.937898)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.30820      -0.40463      -0.18928
Nuclear contribution   :     -0.39364       0.49807       0.01607
                        -----------------------------------------
Total Dipole Moment    :     -0.08544       0.09344      -0.17321
                        -----------------------------------------
Magnitude (a.u.)       :      0.21455
Magnitude (Debye)      :      0.54535



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003510     0.002403     0.002083 
Rotational constants in MHz :   105.230752    72.025380    62.454065 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.129872     0.165715    -0.041277 
x,y,z [Debye]:    -0.330109     0.421215    -0.104918 

 

Timings for individual modules:

Sum of individual times         ...     2122.205 sec (=  35.370 min)
GTO integral calculation        ...        5.645 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      287.086 sec (=   4.785 min)  13.5 %
MP2 module                      ...     1829.475 sec (=  30.491 min)  86.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 28 seconds 598 msec
