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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  25.18  18.45  20  #1
| 14>   C  26.11  17.24  19.73  #2
| 15>   C  25.25  16.27  18.93  #3
| 16>   C  23.77  16.73  18.91  #4
| 17>   C  23.86  18.21  19.29  #5
| 18>   H  25.62  19.39  19.58  #6
| 19>   H  25.04  18.52  21.06  #7
| 20>   H  26.29  16.71  20.62  #8
| 21>   H  26.98  17.53  19.2  #9
| 22>   H  25.38  15.24  19.2  #10
| 23>   H  25.73  16.37  17.87  #11
| 24>   H  23.09  16.12  19.6  #12
| 25>   H  23.3  16.62  17.91  #13
| 26>   H  23.01  18.53  19.82  #14
| 27>   H  23.82  18.88  18.38  #15
| 28>   C  24.22  21.06  22.98  #16
| 29>   C  25.03  21.97  22.08  #17
| 30>   C  24.22  22.39  20.86  #18
| 31>   C  22.96  21.56  20.88  #19
| 32>   C  23  20.68  22.18  #20
| 33>   H  23.95  21.52  23.92  #21
| 34>   H  24.86  20.16  23.23  #22
| 35>   H  25.89  21.42  21.73  #23
| 36>   H  25.43  22.84  22.49  #24
| 37>   H  24.8  22.26  19.97  #25
| 38>   H  24  23.44  20.83  #26
| 39>   H  23.05  20.82  20.14  #27
| 40>   H  22  22  20.69  #28
| 41>   H  23.08  19.59  21.9  #29
| 42>   H  22.11  20.92  22.76  #30
| 43>   C  25.07  23.51  16.08  #31
| 44>   C  25.08  23.41  17.57  #32
| 45>   C  24.12  24.56  17.97  #33
| 46>   C  23.69  25.37  16.8  #34
| 47>   C  24.52  24.92  15.64  #35
| 48>   H  24.43  22.76  15.67  #36
| 49>   H  26.02  23.29  15.6  #37
| 50>   H  26.11  23.47  17.93  #38
| 51>   H  24.57  22.46  17.81  #39
| 52>   H  24.64  25.21  18.7  #40
| 53>   H  23.22  24.06  18.48  #41
| 54>   H  23.79  26.44  17  #42
| 55>   H  22.64  25.16  16.64  #43
| 56>   H  25.32  25.66  15.47  #44
| 57>   H  23.89  24.76  14.71  #45
| 58>   C  20.93  24.97  24.72  #46
| 59>   C  20.15  24.75  26.06  #47
| 60>   C  21.04  24.13  27.07  #48
| 61>   C  22.41  23.85  26.43  #49
| 62>   C  22.36  24.51  24.97  #50
| 63>   H  20.86  26  24.37  #51
| 64>   H  20.56  24.35  23.92  #52
| 65>   H  19.21  24.31  25.86  #53
| 66>   H  19.92  25.71  26.48  #54
| 67>   H  20.52  23.2  27.38  #55
| 68>   H  21.12  24.82  27.92  #56
| 69>   H  22.7  22.87  26.28  #57
| 70>   H  23.26  24.3  26.97  #58
| 71>   H  22.71  23.79  24.29  #59
| 72>   H  23.03  25.43  24.79  #60
| 73>   C  26.58  14.84  23.3  #61
| 74>   C  25.47  15.88  23.43  #62
| 75>   C  26.02  17.14  24.15  #63
| 76>   C  27.58  16.74  24.43  #64
| 77>   C  27.89  15.51  23.7  #65
| 78>   H  26.6  14.59  22.24  #66
| 79>   H  26.36  13.99  24  #67
| 80>   H  24.72  15.34  23.97  #68
| 81>   H  25.05  16.14  22.44  #69
| 82>   H  25.41  17.28  25.08  #70
| 83>   H  25.93  17.97  23.44  #71
| 84>   H  27.8  16.63  25.52  #72
| 85>   H  28.21  17.57  24.07  #73
| 86>   H  28.37  14.87  24.41  #74
| 87>   H  28.56  15.7  22.87  #75
| 88>   C  25.87  22.24  27.43  #76
| 89>   C  25.99  20.77  26.85  #77
| 90>   C  27.5  20.47  26.82  #78
| 91>   C  28.21  21.81  26.75  #79
| 92>   C  27.15  22.93  27.18  #80
| 93>   H  25.66  22.28  28.54  #81
| 94>   H  25  22.75  27.1  #82
| 95>   H  25.55  20.69  25.88  #83
| 96>   H  25.44  19.94  27.41  #84
| 97>   H  27.64  19.9  25.93  #85
| 98>   H  27.88  19.89  27.7  #86
| 99>   H  28.54  22.18  25.76  #87
|100>   H  28.89  21.87  27.62  #88
|101>   H  27.2  23.75  26.37  #89
|102>   H  27.5  23.5  28.08  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     25.180000   18.450000   20.000000
  C     26.110000   17.240000   19.730000
  C     25.250000   16.270000   18.930000
  C     23.770000   16.730000   18.910000
  C     23.860000   18.210000   19.290000
  H     25.620000   19.390000   19.580000
  H     25.040000   18.520000   21.060000
  H     26.290000   16.710000   20.620000
  H     26.980000   17.530000   19.200000
  H     25.380000   15.240000   19.200000
  H     25.730000   16.370000   17.870000
  H     23.090000   16.120000   19.600000
  H     23.300000   16.620000   17.910000
  H     23.010000   18.530000   19.820000
  H     23.820000   18.880000   18.380000
  C     24.220000   21.060000   22.980000
  C     25.030000   21.970000   22.080000
  C     24.220000   22.390000   20.860000
  C     22.960000   21.560000   20.880000
  C     23.000000   20.680000   22.180000
  H     23.950000   21.520000   23.920000
  H     24.860000   20.160000   23.230000
  H     25.890000   21.420000   21.730000
  H     25.430000   22.840000   22.490000
  H     24.800000   22.260000   19.970000
  H     24.000000   23.440000   20.830000
  H     23.050000   20.820000   20.140000
  H     22.000000   22.000000   20.690000
  H     23.080000   19.590000   21.900000
  H     22.110000   20.920000   22.760000
  C     25.070000   23.510000   16.080000
  C     25.080000   23.410000   17.570000
  C     24.120000   24.560000   17.970000
  C     23.690000   25.370000   16.800000
  C     24.520000   24.920000   15.640000
  H     24.430000   22.760000   15.670000
  H     26.020000   23.290000   15.600000
  H     26.110000   23.470000   17.930000
  H     24.570000   22.460000   17.810000
  H     24.640000   25.210000   18.700000
  H     23.220000   24.060000   18.480000
  H     23.790000   26.440000   17.000000
  H     22.640000   25.160000   16.640000
  H     25.320000   25.660000   15.470000
  H     23.890000   24.760000   14.710000
  C     20.930000   24.970000   24.720000
  C     20.150000   24.750000   26.060000
  C     21.040000   24.130000   27.070000
  C     22.410000   23.850000   26.430000
  C     22.360000   24.510000   24.970000
  H     20.860000   26.000000   24.370000
  H     20.560000   24.350000   23.920000
  H     19.210000   24.310000   25.860000
  H     19.920000   25.710000   26.480000
  H     20.520000   23.200000   27.380000
  H     21.120000   24.820000   27.920000
  H     22.700000   22.870000   26.280000
  H     23.260000   24.300000   26.970000
  H     22.710000   23.790000   24.290000
  H     23.030000   25.430000   24.790000
  C     26.580000   14.840000   23.300000
  C     25.470000   15.880000   23.430000
  C     26.020000   17.140000   24.150000
  C     27.580000   16.740000   24.430000
  C     27.890000   15.510000   23.700000
  H     26.600000   14.590000   22.240000
  H     26.360000   13.990000   24.000000
  H     24.720000   15.340000   23.970000
  H     25.050000   16.140000   22.440000
  H     25.410000   17.280000   25.080000
  H     25.930000   17.970000   23.440000
  H     27.800000   16.630000   25.520000
  H     28.210000   17.570000   24.070000
  H     28.370000   14.870000   24.410000
  H     28.560000   15.700000   22.870000
  C     25.870000   22.240000   27.430000
  C     25.990000   20.770000   26.850000
  C     27.500000   20.470000   26.820000
  C     28.210000   21.810000   26.750000
  C     27.150000   22.930000   27.180000
  H     25.660000   22.280000   28.540000
  H     25.000000   22.750000   27.100000
  H     25.550000   20.690000   25.880000
  H     25.440000   19.940000   27.410000
  H     27.640000   19.900000   25.930000
  H     27.880000   19.890000   27.700000
  H     28.540000   22.180000   25.760000
  H     28.890000   21.870000   27.620000
  H     27.200000   23.750000   26.370000
  H     27.500000   23.500000   28.080000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   47.583304   34.865447   37.794523
   1 C     6.0000    0    12.011   49.340749   32.578879   37.284297
   2 C     6.0000    0    12.011   47.715585   30.745844   35.772516
   3 C     6.0000    0    12.011   44.918790   31.615118   35.734721
   4 C     6.0000    0    12.011   45.088866   34.411913   36.452817
   5 H     1.0000    0     1.008   48.414784   36.641790   37.000838
   6 H     1.0000    0     1.008   47.318742   34.997728   39.797632
   7 H     1.0000    0     1.008   49.680900   31.577324   38.966153
   8 H     1.0000    0     1.008   50.984811   33.126899   36.282742
   9 H     1.0000    0     1.008   47.961249   28.799426   36.282742
  10 H     1.0000    0     1.008   48.622653   30.934817   33.769406
  11 H     1.0000    0     1.008   43.633776   30.462385   37.038632
  12 H     1.0000    0     1.008   44.030619   31.407248   33.844995
  13 H     1.0000    0     1.008   43.482598   35.016625   37.454372
  14 H     1.0000    0     1.008   45.013277   35.678029   34.733166
  15 C     6.0000    0    12.011   45.769167   39.797632   43.425907
  16 C     6.0000    0    12.011   47.299845   41.517283   41.725153
  17 C     6.0000    0    12.011   45.769167   42.310968   39.419687
  18 C     6.0000    0    12.011   43.388112   40.742495   39.457482
  19 C     6.0000    0    12.011   43.463701   39.079536   41.914126
  20 H     1.0000    0     1.008   45.258941   40.666906   45.202249
  21 H     1.0000    0     1.008   46.978592   38.096879   43.898338
  22 H     1.0000    0     1.008   48.925010   40.477934   41.063749
  23 H     1.0000    0     1.008   48.055736   43.161345   42.499941
  24 H     1.0000    0     1.008   46.865208   42.065304   37.737831
  25 H     1.0000    0     1.008   45.353427   44.295181   39.362995
  26 H     1.0000    0     1.008   43.558187   39.344098   38.059084
  27 H     1.0000    0     1.008   41.573975   41.573975   39.098434
  28 H     1.0000    0     1.008   43.614879   37.019735   41.385002
  29 H     1.0000    0     1.008   41.781845   39.533071   43.010167
  30 C     6.0000    0    12.011   47.375434   44.427461   30.386796
  31 C     6.0000    0    12.011   47.394331   44.238489   33.202488
  32 C     6.0000    0    12.011   45.580194   46.411674   33.958379
  33 C     6.0000    0    12.011   44.767612   47.942352   31.747399
  34 C     6.0000    0    12.011   46.336085   47.091975   29.555317
  35 H     1.0000    0     1.008   46.166009   43.010167   29.612009
  36 H     1.0000    0     1.008   49.170674   44.011722   29.479728
  37 H     1.0000    0     1.008   49.340749   44.351872   33.882790
  38 H     1.0000    0     1.008   46.430571   42.443249   33.656022
  39 H     1.0000    0     1.008   46.562852   47.639996   35.337879
  40 H     1.0000    0     1.008   43.879441   45.466811   34.922139
  41 H     1.0000    0     1.008   44.956585   49.964359   32.125344
  42 H     1.0000    0     1.008   42.783400   47.545510   31.445043
  43 H     1.0000    0     1.008   47.847866   48.490373   29.234063
  44 H     1.0000    0     1.008   45.145557   46.789619   27.797871
  45 C     6.0000    0    12.011   39.551968   47.186462   46.714030
  46 C     6.0000    0    12.011   38.077982   46.770722   49.246263
  47 C     6.0000    0    12.011   39.759838   45.599092   51.154886
  48 C     6.0000    0    12.011   42.348763   45.069968   49.945462
  49 C     6.0000    0    12.011   42.254276   46.317188   47.186462
  50 H     1.0000    0     1.008   39.419687   49.132879   46.052626
  51 H     1.0000    0     1.008   38.852769   46.014831   45.202249
  52 H     1.0000    0     1.008   36.301639   45.939242   48.868318
  53 H     1.0000    0     1.008   37.643345   48.584859   50.039948
  54 H     1.0000    0     1.008   38.777180   43.841646   51.740702
  55 H     1.0000    0     1.008   39.911016   46.903003   52.761154
  56 H     1.0000    0     1.008   42.896783   43.218037   49.662003
  57 H     1.0000    0     1.008   43.955030   45.920345   50.965914
  58 H     1.0000    0     1.008   42.915681   44.956585   45.901448
  59 H     1.0000    0     1.008   43.520393   48.055736   46.846311
  60 C     6.0000    0    12.011   50.228921   28.043536   44.030619
  61 C     6.0000    0    12.011   48.131325   30.008851   44.276283
  62 C     6.0000    0    12.011   49.170674   32.389906   45.636886
  63 C     6.0000    0    12.011   52.118647   31.634015   46.166009
  64 C     6.0000    0    12.011   52.704462   29.309652   44.786509
  65 H     1.0000    0     1.008   50.266715   27.571104   42.027509
  66 H     1.0000    0     1.008   49.813181   26.437269   45.353427
  67 H     1.0000    0     1.008   46.714030   28.988399   45.296735
  68 H     1.0000    0     1.008   47.337640   30.500180   42.405454
  69 H     1.0000    0     1.008   48.017941   32.654468   47.394331
  70 H     1.0000    0     1.008   49.000599   33.958379   44.295181
  71 H     1.0000    0     1.008   52.534387   31.426146   48.225811
  72 H     1.0000    0     1.008   53.309174   33.202488   45.485708
  73 H     1.0000    0     1.008   53.611530   28.100228   46.128215
  74 H     1.0000    0     1.008   53.970578   29.668700   43.218037
  75 C     6.0000    0    12.011   48.887215   42.027509   51.835188
  76 C     6.0000    0    12.011   49.113982   39.249612   50.739147
  77 C     6.0000    0    12.011   51.967469   38.682694   50.682455
  78 C     6.0000    0    12.011   53.309174   41.214927   50.550174
  79 C     6.0000    0    12.011   51.306065   43.331420   51.362756
  80 H     1.0000    0     1.008   48.490373   42.103098   53.932784
  81 H     1.0000    0     1.008   47.243153   42.991270   51.211578
  82 H     1.0000    0     1.008   48.282503   39.098434   48.906112
  83 H     1.0000    0     1.008   48.074633   37.681139   51.797393
  84 H     1.0000    0     1.008   52.232030   37.605550   49.000599
  85 H     1.0000    0     1.008   52.685565   37.586653   52.345414
  86 H     1.0000    0     1.008   53.932784   41.914126   48.679345
  87 H     1.0000    0     1.008   54.594188   41.328311   52.194236
  88 H     1.0000    0     1.008   51.400551   44.880996   49.832078
  89 H     1.0000    0     1.008   51.967469   44.408564   53.063510

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.549806439527     0.00000000     0.00000000
 C      2   1   0     1.523318745371   104.46968450     0.00000000
 C      3   2   1     1.549967741600   110.90799355   350.30975694
 C      1   2   3     1.517926216916   108.47543358   356.28960436
 H      1   2   3     1.119642800182   110.75083670   238.66125775
 H      1   2   3     1.071494283699   107.56315194   116.50464126
 H      2   1   3     1.051380045464   110.41591916   250.20062039
 H      2   1   3     1.059197809665   111.48759586   121.20489516
 H      3   2   1     1.072706856508   114.25595364   220.03843902
 H      3   2   1     1.167904105653   100.95845448   107.78705471
 H      4   3   2     1.144814395437   113.65676180   255.45382744
 H      4   3   2     1.110405331399   112.72959436   137.68350673
 H      5   1   2     1.051570254429   114.77501400   141.89599782
 H      5   1   2     1.130751962192   108.27060772   254.26233973
 C      7   1   2     3.287917273898   131.35683606   156.27701929
 C     16   7   1     1.514661678396    89.07035630   324.07088446
 C     17  16   7     1.523450032000   110.92453448    82.84859487
 C     18  17  16     1.508940025316   106.36245919   351.13017043
 C     16   7   1     1.507580843603    72.37559230    70.76866136
 H     16   7   1     1.080786750474   154.02582160   173.84679016
 H     16   7   1     1.132298547204    51.23920418   210.11082631
 H     17  16   7     1.079166344916   108.22089006   324.87504816
 H     17  16   7     1.041633332800   118.24724221   206.68348767
 H     18  17  16     1.070233619356   110.14045390   227.89376472
 H     18  17  16     1.073219455657   113.64707829   114.25829792
 H     19  18  17     1.050380883299   107.85637616   254.89342432
 H     19  18  17     1.072986486401   121.27768038   135.44002321
 H     20  16   7     1.128228700220   108.53189349    25.92216854
 H     20  16   7     1.089082182390   108.85451402   150.22939035
 C     25  18  17     4.094813793080   142.05983679   201.16375647
 C     31  25  18     1.493385415758    14.57293071    69.30690003
 C     32  31  25     1.550516043129   101.74655899   236.05856377
 C     33  32  31     1.486573240712   112.34488533   354.31090373
 C     34  33  32     1.495660389260   106.61608079   351.06691062
 H     31  25  18     1.067801479677    96.36318424   270.71287752
 H     31  25  18     1.086876257906   114.54364677   164.11943242
 H     32  31  36     1.092748827499   109.34967636   134.08738085
 H     32  31  36     1.104626633755   105.73999661    10.62712729
 H     33  32  31     1.107158525235   108.34498531   233.12797706
 H     33  32  31     1.148956047897   106.06555522   115.86471235
 H     34  33  32     1.093114815561   111.27799460   227.82964620
 H     34  33  32     1.082681855394   106.92674995   110.35537532
 H     35  34  33     1.102950588195   108.67448630   258.20801513
 H     35  34  33     1.134636505670   111.71556551   134.41795840
 C     30  20  16     4.651505132750   128.57838526    53.57306132
 C     46  30  20     1.566014048468   111.38242798   213.86987858
 C     47  46  30     1.482093114484   110.04673014    66.10022452
 C     48  47  46     1.537823136775   109.11878072   357.18574888
 C     46  30  20     1.522826319710    64.40225192   312.58790280
 H     46  30  20     1.090091739259   134.72368851    51.05968656
 H     46  30  20     1.077636302284    43.39418659   113.19882573
 H     47  46  30     1.056976820938   109.84810099   292.86797275
 H     47  46  30     1.072800074571   108.42527997   178.84856155
 H     48  47  46     1.109684639886   105.04442821   236.46394984
 H     48  47  46     1.097724920005   107.96855786   118.92669150
 H     49  48  47     1.032956920689   118.90014390   248.12266538
 H     49  48  47     1.102995920210   114.11053586   124.77898796
 H     50  46  30     1.050380883299   114.43618289    19.19602209
 H     50  46  30     1.152258651519   106.21214462   134.08403290
 C      8   2   1     3.280762106584   173.70042863    95.03126331
 C     61   8   2     1.526630276131    67.47986614   278.57507550
 C     62  61   8     1.551934276959   109.56761006   265.00284410
 C     63  62  61     1.634625339336   102.65109178     0.20198554
 C     64  63  62     1.463523146383   108.80606961    10.11112438
 H     61   8   2     1.089265807781    48.50970895    55.60561820
 H     61   8   2     1.122898036333   157.42548044     3.15064933
 H     62  61   8     1.070373766495   102.04871227   142.60164744
 H     62  61   8     1.106390527797   111.09446076    28.05078360
 H     63  62  61     1.120981712607   107.06420194   239.79979110
 H     63  62  61     1.095947079014   106.57154370   118.06911484
 H     64  63  62     1.117407714310   112.27650715   246.54458368
 H     64  63  62     1.102451813006   107.77021020   129.85280654
 H     65  64  63     1.069626102898   105.47565548   228.67881311
 H     65  64  63     1.083466658463   111.45134222   109.77833839
 C     58  49  48     3.356679907289   114.57719903   134.08579595
 C     76  58  49     1.584834376205   125.30690983     4.71662580
 C     77  76  58     1.539805182483   105.19441055   157.56271032
 C     78  77  76     1.518090906369   106.71218961   335.61267163
 C     76  58  49     1.475466028074   111.36629061   137.54462502
 H     76  58  49     1.130398159942    88.18919058   246.31324792
 H     76  58  49     1.061084351030    12.80794588    25.17643550
 H     77  76  58     1.068129205668   111.75427999    36.02573017
 H     77  76  58     1.142365965880   117.26200427   280.00469400
 H     78  77  76     1.066114440386   104.43057927   217.03548405
 H     78  77  76     1.120357085933   114.71916787    97.13004699
 H     79  78  77     1.107203684965   118.39820894   262.64687824
 H     79  78  77     1.105848090833   107.40990453   122.50301423
 H     80  76  58     1.153689732987   119.27138455   326.42791006
 H     80  76  58     1.121338485918   111.86987887    83.69022622

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.928709731294     0.00000000     0.00000000
 C      2   1   0     2.878655243421   104.46968450     0.00000000
 C      3   2   1     2.929014548036   110.90799355   350.30975694
 C      1   2   3     2.868464841470   108.47543358   356.28960436
 H      1   2   3     2.115818260161   110.75083670   238.66125775
 H      1   2   3     2.024830750254   107.56315194   116.50464126
 H      2   1   3     1.986820348597   110.41591916   250.20062039
 H      2   1   3     2.001593781917   111.48759586   121.20489516
 H      3   2   1     2.027122180780   114.25595364   220.03843902
 H      3   2   1     2.207018910365   100.95845448   107.78705471
 H      4   3   2     2.163385681547   113.65676180   255.45382744
 H      4   3   2     2.098361973991   112.72959436   137.68350673
 H      5   1   2     1.987179791449   114.77501400   141.89599782
 H      5   1   2     2.136811533936   108.27060772   254.26233973
 C      7   1   2     6.213263198657   131.35683606   156.27701929
 C     16   7   1     2.862295757713    89.07035630   324.07088446
 C     17  16   7     2.878903339193   110.92453448    82.84859487
 C     18  17  16     2.851483400359   106.36245919   351.13017043
 C     16   7   1     2.848914919156    72.37559230    70.76866136
 H     16   7   1     2.042390967566   154.02582160   173.84679016
 H     16   7   1     2.139734156052    51.23920418   210.11082631
 H     17  16   7     2.039328844837   108.22089006   324.87504816
 H     17  16   7     1.968401730956   118.24724221   206.68348767
 H     18  17  16     2.022448439898   110.14045390   227.89376472
 H     18  17  16     2.028090852787   113.64707829   114.25829792
 H     19  18  17     1.984932205741   107.85637616   254.89342432
 H     19  18  17     2.027650604697   121.27768038   135.44002321
 H     20  16   7     2.132043259846   108.53189349    25.92216854
 H     20  16   7     2.058067062051   108.85451402   150.22939035
 C     25  18  17     7.738076638325   142.05983679   201.16375647
 C     31  25  18     2.822089448176    14.57293071    69.30690003
 C     32  31  25     2.930050687765   101.74655899   236.05856377
 C     33  32  31     2.809216302961   112.34488533   354.31090373
 C     34  33  32     2.826388525055   106.61608079   351.06691062
 H     31  25  18     2.017852361985    96.36318424   270.71287752
 H     31  25  18     2.053898468904   114.54364677   164.11943242
 H     32  31  36     2.064996017136   109.34967636   134.08738085
 H     32  31  36     2.087441818032   105.73999661    10.62712729
 H     33  32  31     2.092226399530   108.34498531   233.12797706
 H     33  32  31     2.171212270439   106.06555522   115.86471235
 H     34  33  32     2.065687634343   111.27799460   227.82964620
 H     34  33  32     2.045972196861   106.92674995   110.35537532
 H     35  34  33     2.084274550936   108.67448630   258.20801513
 H     35  34  33     2.144152257266   111.71556551   134.41795840
 C     30  20  16     8.790070811427   128.57838526    53.57306132
 C     46  30  20     2.959337673478   111.38242798   213.86987858
 C     47  46  30     2.800750091345   110.04673014    66.10022452
 C     48  47  46     2.906064570912   109.11878072   357.18574888
 C     46  30  20     2.877724693778    64.40225192   312.58790280
 H     46  30  20     2.059974848049   134.72368851    51.05968656
 H     46  30  20     2.036437483288    43.39418659   113.19882573
 H     47  46  30     1.997396721475   109.84810099   292.86797275
 H     47  46  30     2.027298337390   108.42527997   178.84856155
 H     48  47  46     2.097000064404   105.04442821   236.46394984
 H     48  47  46     2.074399469190   107.96855786   118.92669150
 H     49  48  47     1.952005688241   118.90014390   248.12266538
 H     49  48  47     2.084360216029   114.11053586   124.77898796
 H     50  46  30     1.984932205741   114.43618289    19.19602209
 H     50  46  30     2.177453286812   106.21214462   134.08403290
 C      8   2   1     6.199741891991   173.70042863    95.03126331
 C     61   8   2     2.884913129640    67.47986614   278.57507550
 C     62  61   8     2.932730761297   109.56761006   265.00284410
 C     63  62  61     3.088994222914   102.65109178     0.20198554
 C     64  63  62     2.765657937319   108.80606961    10.11112438
 H     61   8   2     2.058414063750    48.50970895    55.60561820
 H     61   8   2     2.121969764987   157.42548044     3.15064933
 H     62  61   8     2.022713279609   102.04871227   142.60164744
 H     62  61   8     2.090775094702   111.09446076    28.05078360
 H     63  62  61     2.118348437962   107.06420194   239.79979110
 H     63  62  61     2.071039836608   106.57154370   118.06911484
 H     64  63  62     2.111594559977   112.27650715   246.54458368
 H     64  63  62     2.083332002426   107.77021020   129.85280654
 H     65  64  63     2.021300400170   105.47565548   228.67881311
 H     65  64  63     2.047455259729   111.45134222   109.77833839
 C     58  49  48     6.343205744013   114.57719903   134.08579595
 C     76  58  49     2.994902938651   125.30690983     4.71662580
 C     77  76  58     2.909810094485   105.19441055   157.56271032
 C     78  77  76     2.868776059434   106.71218961   335.61267163
 C     76  58  49     2.788226712964   111.36629061   137.54462502
 H     76  58  49     2.136142944579    88.18919058   246.31324792
 H     76  58  49     2.005158828436    12.80794588    25.17643550
 H     77  76  58     2.018471674355   111.75427999    36.02573017
 H     77  76  58     2.158758820225   117.26200427   280.00469400
 H     78  77  76     2.014664319749   104.43057927   217.03548405
 H     78  77  76     2.117168064611   114.71916787    97.13004699
 H     79  78  77     2.092311739052   118.39820894   262.64687824
 H     79  78  77     2.089750037395   107.40990453   122.50301423
 H     80  76  58     2.180157638862   119.27138455   326.42791006
 H     80  76  58     2.119022641810   111.86987887    83.69022622

---------------------
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             ...     79121
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    143943
          la=0 lb=0:  27750 shell pairs
          la=1 lb=0:  25018 shell pairs
          la=1 lb=1:   5702 shell pairs
          la=2 lb=0:   9125 shell pairs
          la=2 lb=1:   4049 shell pairs
          la=2 lb=2:    754 shell pairs
          la=3 lb=0:   4139 shell pairs
          la=3 lb=1:   1820 shell pairs
          la=3 lb=2:    624 shell pairs
          la=3 lb=3:    140 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=   2908.902596322824 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.0 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            ....   2908.9025963228 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.081e-05
Time for diagonalization                   ...    0.263 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.227 sec
Total time needed                          ...    0.502 sec

Time for model grid setup =    0.850 sec

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

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

Total number of grid points                  ...    46850
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95436
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205555
Total number of batches                      ...     3258
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2284
UseSFitting                                  ... on

Time for X-Grid setup             =    4.211 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3706098610   0.000000000000 0.03363236  0.00043266  0.2239483 0.7000
  1  -1170.0257399065  -0.655130045508 0.02682341  0.00034603  0.1627964 0.7000
                               ***Turning on DIIS***
  2  -1170.4113286472  -0.385588740678 0.01947100  0.00022979  0.1207182 0.7000
  3  -1174.8246999958  -4.413371348614 0.04797210  0.00049886  0.0891525 0.0000
  4  -1170.9638018484   3.860898147444 0.00577830  0.00009506  0.0081273 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  -1171.22885803  -0.2650561846  0.000940  0.000940  0.002457  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19876882   0.0300892151  0.000379  0.000463  0.002617  0.000037
  7  -1171.19890336  -0.0001345374  0.000142  0.000287  0.001093  0.000015
  8  -1171.19892454  -0.0000211856  0.000049  0.000048  0.000280  0.000004
  9  -1171.19892581  -0.0000012666  0.000011  0.000012  0.000050  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.616201864 Eh
New exchange energy                            =   -177.616090293 Eh
Exchange energy change after final integration =      0.000111570 Eh
Total energy after final integration           =  -1171.198814232 Eh
Final COS-X integration done in                =    41.172 sec

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

Total Energy       :        -1171.19881423 Eh          -31869.93997 eV

Components:
Nuclear Repulsion  :         2908.90259632 Eh           79155.26382 eV
Electronic Energy  :        -4080.10141055 Eh         -111025.20379 eV
One Electron Energy:        -7370.54716540 Eh         -200562.78479 eV
Two Electron Energy:         3290.44575485 Eh           89537.58099 eV
Max COSX asymmetry :            0.00000602 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2342.17090169 Eh          -63733.71039 eV
Kinetic Energy     :         1170.97208745 Eh           31863.77042 eV
Virial Ratio       :            2.00019362


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

  Last Energy change         ...    5.5943e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4725e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6977e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.4991e-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     -11.222627      -305.3832 
   1   2.0000     -11.222454      -305.3785 
   2   2.0000     -11.215916      -305.2006 
   3   2.0000     -11.214975      -305.1750 
   4   2.0000     -11.214963      -305.1747 
   5   2.0000     -11.214828      -305.1710 
   6   2.0000     -11.214062      -305.1501 
   7   2.0000     -11.212629      -305.1111 
   8   2.0000     -11.212210      -305.0997 
   9   2.0000     -11.212160      -305.0984 
  10   2.0000     -11.210468      -305.0523 
  11   2.0000     -11.209761      -305.0331 
  12   2.0000     -11.209624      -305.0294 
  13   2.0000     -11.209572      -305.0280 
  14   2.0000     -11.209078      -305.0145 
  15   2.0000     -11.208992      -305.0122 
  16   2.0000     -11.208708      -305.0045 
  17   2.0000     -11.207596      -304.9742 
  18   2.0000     -11.207378      -304.9683 
  19   2.0000     -11.207041      -304.9591 
  20   2.0000     -11.204695      -304.8952 
  21   2.0000     -11.204565      -304.8917 
  22   2.0000     -11.203029      -304.8499 
  23   2.0000     -11.202109      -304.8249 
  24   2.0000     -11.201258      -304.8017 
  25   2.0000     -11.198100      -304.7158 
  26   2.0000     -11.197500      -304.6995 
  27   2.0000     -11.196560      -304.6739 
  28   2.0000     -11.194611      -304.6209 
  29   2.0000     -11.193188      -304.5821 
  30   2.0000      -1.120434       -30.4886 
  31   2.0000      -1.114869       -30.3371 
  32   2.0000      -1.112574       -30.2747 
  33   2.0000      -1.110937       -30.2301 
  34   2.0000      -1.106121       -30.0991 
  35   2.0000      -1.102834       -30.0096 
  36   2.0000      -0.976984       -26.5851 
  37   2.0000      -0.975047       -26.5324 
  38   2.0000      -0.971266       -26.4295 
  39   2.0000      -0.969264       -26.3750 
  40   2.0000      -0.968137       -26.3444 
  41   2.0000      -0.965297       -26.2671 
  42   2.0000      -0.960875       -26.1467 
  43   2.0000      -0.955743       -26.0071 
  44   2.0000      -0.955627       -26.0039 
  45   2.0000      -0.948731       -25.8163 
  46   2.0000      -0.946955       -25.7679 
  47   2.0000      -0.943228       -25.6665 
  48   2.0000      -0.779044       -21.1989 
  49   2.0000      -0.777767       -21.1641 
  50   2.0000      -0.773363       -21.0443 
  51   2.0000      -0.772763       -21.0279 
  52   2.0000      -0.771185       -20.9850 
  53   2.0000      -0.769515       -20.9396 
  54   2.0000      -0.767448       -20.8833 
  55   2.0000      -0.767135       -20.8748 
  56   2.0000      -0.763317       -20.7709 
  57   2.0000      -0.757417       -20.6104 
  58   2.0000      -0.754780       -20.5386 
  59   2.0000      -0.751289       -20.4436 
  60   2.0000      -0.670963       -18.2578 
  61   2.0000      -0.662377       -18.0242 
  62   2.0000      -0.661390       -17.9973 
  63   2.0000      -0.657443       -17.8899 
  64   2.0000      -0.654873       -17.8200 
  65   2.0000      -0.648373       -17.6431 
  66   2.0000      -0.646514       -17.5925 
  67   2.0000      -0.640377       -17.4255 
  68   2.0000      -0.637523       -17.3479 
  69   2.0000      -0.633733       -17.2448 
  70   2.0000      -0.632789       -17.2191 
  71   2.0000      -0.629914       -17.1408 
  72   2.0000      -0.587542       -15.9878 
  73   2.0000      -0.586355       -15.9555 
  74   2.0000      -0.580362       -15.7925 
  75   2.0000      -0.576029       -15.6745 
  76   2.0000      -0.573361       -15.6020 
  77   2.0000      -0.571336       -15.5469 
  78   2.0000      -0.570128       -15.5140 
  79   2.0000      -0.567352       -15.4384 
  80   2.0000      -0.564877       -15.3711 
  81   2.0000      -0.564628       -15.3643 
  82   2.0000      -0.563211       -15.3257 
  83   2.0000      -0.562514       -15.3068 
  84   2.0000      -0.496296       -13.5049 
  85   2.0000      -0.490066       -13.3354 
  86   2.0000      -0.489041       -13.3075 
  87   2.0000      -0.486645       -13.2423 
  88   2.0000      -0.486035       -13.2257 
  89   2.0000      -0.484053       -13.1717 
  90   2.0000      -0.481519       -13.1028 
  91   2.0000      -0.481188       -13.0938 
  92   2.0000      -0.478952       -13.0330 
  93   2.0000      -0.477122       -12.9831 
  94   2.0000      -0.473321       -12.8797 
  95   2.0000      -0.471531       -12.8310 
  96   2.0000      -0.469016       -12.7626 
  97   2.0000      -0.466478       -12.6935 
  98   2.0000      -0.464763       -12.6469 
  99   2.0000      -0.463533       -12.6134 
 100   2.0000      -0.462658       -12.5896 
 101   2.0000      -0.461377       -12.5547 
 102   2.0000      -0.460872       -12.5410 
 103   2.0000      -0.452120       -12.3028 
 104   2.0000      -0.451310       -12.2808 
 105   2.0000      -0.450806       -12.2670 
 106   2.0000      -0.449255       -12.2248 
 107   2.0000      -0.447112       -12.1665 
 108   2.0000      -0.445616       -12.1258 
 109   2.0000      -0.444879       -12.1058 
 110   2.0000      -0.443878       -12.0785 
 111   2.0000      -0.443282       -12.0623 
 112   2.0000      -0.442104       -12.0303 
 113   2.0000      -0.439327       -11.9547 
 114   2.0000      -0.438070       -11.9205 
 115   2.0000      -0.431813       -11.7502 
 116   2.0000      -0.430896       -11.7253 
 117   2.0000      -0.429867       -11.6973 
 118   2.0000      -0.428244       -11.6531 
 119   2.0000      -0.420182       -11.4337 
 120   0.0000       0.107777         2.9328 
 121   0.0000       0.117745         3.2040 
 122   0.0000       0.120038         3.2664 
 123   0.0000       0.127218         3.4618 
 124   0.0000       0.135870         3.6972 
 125   0.0000       0.142865         3.8876 
 126   0.0000       0.145959         3.9717 
 127   0.0000       0.148431         4.0390 
 128   0.0000       0.151655         4.1267 
 129   0.0000       0.155938         4.2433 
 130   0.0000       0.158720         4.3190 
 131   0.0000       0.161417         4.3924 
 132   0.0000       0.166872         4.5408 
 133   0.0000       0.171017         4.6536 
 134   0.0000       0.175056         4.7635 
 135   0.0000       0.176097         4.7918 
 136   0.0000       0.177277         4.8240 
 137   0.0000       0.180570         4.9136 
 138   0.0000       0.184552         5.0219 
 139   0.0000       0.189447         5.1551 
 140   0.0000       0.190571         5.1857 
 141   0.0000       0.191906         5.2220 
 142   0.0000       0.192926         5.2498 
 143   0.0000       0.194759         5.2997 
 144   0.0000       0.198900         5.4123 
 145   0.0000       0.200130         5.4458 
 146   0.0000       0.203500         5.5375 
 147   0.0000       0.204736         5.5712 
 148   0.0000       0.207097         5.6354 
 149   0.0000       0.209243         5.6938 
 150   0.0000       0.213429         5.8077 
 151   0.0000       0.214749         5.8436 
 152   0.0000       0.217230         5.9111 
 153   0.0000       0.225133         6.1262 
 154   0.0000       0.226025         6.1504 
 155   0.0000       0.227985         6.2038 
 156   0.0000       0.232214         6.3189 
 157   0.0000       0.236248         6.4286 
 158   0.0000       0.237466         6.4618 
 159   0.0000       0.241264         6.5651 
 160   0.0000       0.244814         6.6617 
 161   0.0000       0.251623         6.8470 
 162   0.0000       0.255257         6.9459 
 163   0.0000       0.259315         7.0563 
 164   0.0000       0.259731         7.0676 
 165   0.0000       0.263952         7.1825 
 166   0.0000       0.265177         7.2158 
 167   0.0000       0.267132         7.2690 
 168   0.0000       0.270597         7.3633 
 169   0.0000       0.273079         7.4309 
 170   0.0000       0.273289         7.4366 
 171   0.0000       0.274554         7.4710 
 172   0.0000       0.278893         7.5891 
 173   0.0000       0.280722         7.6388 
 174   0.0000       0.281762         7.6671 
 175   0.0000       0.283831         7.7234 
 176   0.0000       0.285231         7.7615 
 177   0.0000       0.287672         7.8280 
 178   0.0000       0.289496         7.8776 
 179   0.0000       0.291246         7.9252 
 180   0.0000       0.293781         7.9942 
 181   0.0000       0.297856         8.1051 
 182   0.0000       0.301609         8.2072 
 183   0.0000       0.302814         8.2400 
 184   0.0000       0.305636         8.3168 
 185   0.0000       0.306534         8.3412 
 186   0.0000       0.310137         8.4393 
 187   0.0000       0.312884         8.5140 
 188   0.0000       0.318010         8.6535 
 189   0.0000       0.319561         8.6957 
 190   0.0000       0.322310         8.7705 
 191   0.0000       0.324350         8.8260 
 192   0.0000       0.327752         8.9186 
 193   0.0000       0.331845         9.0300 
 194   0.0000       0.333632         9.0786 
 195   0.0000       0.337509         9.1841 
 196   0.0000       0.340177         9.2567 
 197   0.0000       0.342415         9.3176 
 198   0.0000       0.343894         9.3578 
 199   0.0000       0.345857         9.4112 
 200   0.0000       0.349883         9.5208 
 201   0.0000       0.351981         9.5779 
 202   0.0000       0.354663         9.6509 
 203   0.0000       0.357641         9.7319 
 204   0.0000       0.359324         9.7777 
 205   0.0000       0.362221         9.8565 
 206   0.0000       0.364936         9.9304 
 207   0.0000       0.367877        10.0104 
 208   0.0000       0.371198        10.1008 
 209   0.0000       0.375161        10.2086 
 210   0.0000       0.376819        10.2538 
 211   0.0000       0.379160        10.3175 
 212   0.0000       0.381268        10.3748 
 213   0.0000       0.383276        10.4295 
 214   0.0000       0.386571        10.5191 
 215   0.0000       0.392038        10.6679 
 216   0.0000       0.393886        10.7182 
 217   0.0000       0.397701        10.8220 
 218   0.0000       0.401577        10.9275 
 219   0.0000       0.406708        11.0671 
 220   0.0000       0.409580        11.1453 
 221   0.0000       0.411103        11.1867 
 222   0.0000       0.416634        11.3372 
 223   0.0000       0.420729        11.4486 
 224   0.0000       0.422842        11.5061 
 225   0.0000       0.425539        11.5795 
 226   0.0000       0.433033        11.7834 
 227   0.0000       0.434993        11.8368 
 228   0.0000       0.437672        11.9096 
 229   0.0000       0.441479        12.0132 
 230   0.0000       0.443763        12.0754 
 231   0.0000       0.450913        12.2700 
 232   0.0000       0.457707        12.4548 
 233   0.0000       0.463163        12.6033 
 234   0.0000       0.464106        12.6290 
 235   0.0000       0.469327        12.7710 
 236   0.0000       0.479688        13.0530 
 237   0.0000       0.480734        13.0814 
 238   0.0000       0.484909        13.1950 
 239   0.0000       0.488734        13.2991 
 240   0.0000       0.491137        13.3645 
 241   0.0000       0.494490        13.4558 
 242   0.0000       0.497607        13.5406 
 243   0.0000       0.501843        13.6558 
 244   0.0000       0.510559        13.8930 
 245   0.0000       0.511136        13.9087 
 246   0.0000       0.513430        13.9711 
 247   0.0000       0.516019        14.0416 
 248   0.0000       0.516668        14.0593 
 249   0.0000       0.519818        14.1450 
 250   0.0000       0.523562        14.2468 
 251   0.0000       0.525744        14.3062 
 252   0.0000       0.527898        14.3648 
 253   0.0000       0.530042        14.4232 
 254   0.0000       0.531570        14.4648 
 255   0.0000       0.535002        14.5581 
 256   0.0000       0.536899        14.6098 
 257   0.0000       0.540382        14.7045 
 258   0.0000       0.541706        14.7406 
 259   0.0000       0.544864        14.8265 
 260   0.0000       0.548249        14.9186 
 261   0.0000       0.550837        14.9890 
 262   0.0000       0.555435        15.1142 
 263   0.0000       0.556765        15.1504 
 264   0.0000       0.558028        15.1847 
 265   0.0000       0.558331        15.1930 
 266   0.0000       0.564559        15.3624 
 267   0.0000       0.565894        15.3988 
 268   0.0000       0.567451        15.4411 
 269   0.0000       0.567954        15.4548 
 270   0.0000       0.571021        15.5383 
 271   0.0000       0.572209        15.5706 
 272   0.0000       0.577169        15.7056 
 273   0.0000       0.580482        15.7957 
 274   0.0000       0.581788        15.8312 
 275   0.0000       0.582535        15.8516 
 276   0.0000       0.584367        15.9014 
 277   0.0000       0.586658        15.9638 
 278   0.0000       0.588228        16.0065 
 279   0.0000       0.592166        16.1136 
 280   0.0000       0.592466        16.1218 
 281   0.0000       0.595180        16.1957 
 282   0.0000       0.596614        16.2347 
 283   0.0000       0.597125        16.2486 
 284   0.0000       0.601414        16.3653 
 285   0.0000       0.602015        16.3817 
 286   0.0000       0.604128        16.4391 
 287   0.0000       0.607662        16.5353 
 288   0.0000       0.609586        16.5877 
 289   0.0000       0.611138        16.6299 
 290   0.0000       0.612490        16.6667 
 291   0.0000       0.614011        16.7081 
 292   0.0000       0.614211        16.7135 
 293   0.0000       0.617277        16.7970 
 294   0.0000       0.619787        16.8653 
 295   0.0000       0.621909        16.9230 
 296   0.0000       0.623325        16.9615 
 297   0.0000       0.626568        17.0498 
 298   0.0000       0.627978        17.0881 
 299   0.0000       0.629520        17.1301 
 300   0.0000       0.632353        17.2072 
 301   0.0000       0.636751        17.3269 
 302   0.0000       0.637936        17.3591 
 303   0.0000       0.639765        17.4089 
 304   0.0000       0.640606        17.4318 
 305   0.0000       0.643571        17.5125 
 306   0.0000       0.645972        17.5778 
 307   0.0000       0.649642        17.6777 
 308   0.0000       0.650705        17.7066 
 309   0.0000       0.654608        17.8128 
 310   0.0000       0.656169        17.8553 
 311   0.0000       0.659848        17.9554 
 312   0.0000       0.661315        17.9953 
 313   0.0000       0.663380        18.0515 
 314   0.0000       0.665072        18.0975 
 315   0.0000       0.667493        18.1634 
 316   0.0000       0.669232        18.2107 
 317   0.0000       0.671114        18.2619 
 318   0.0000       0.673809        18.3353 
 319   0.0000       0.679951        18.5024 
 320   0.0000       0.680532        18.5182 
 321   0.0000       0.684764        18.6334 
 322   0.0000       0.689478        18.7617 
 323   0.0000       0.692038        18.8313 
 324   0.0000       0.695324        18.9207 
 325   0.0000       0.699475        19.0337 
 326   0.0000       0.700867        19.0716 
 327   0.0000       0.702075        19.1044 
 328   0.0000       0.705035        19.1850 
 329   0.0000       0.706837        19.2340 
 330   0.0000       0.709156        19.2971 
 331   0.0000       0.712517        19.3886 
 332   0.0000       0.715325        19.4650 
 333   0.0000       0.715987        19.4830 
 334   0.0000       0.723034        19.6748 
 335   0.0000       0.725775        19.7494 
 336   0.0000       0.726577        19.7712 
 337   0.0000       0.730163        19.8688 
 338   0.0000       0.732903        19.9433 
 339   0.0000       0.733561        19.9612 
 340   0.0000       0.734535        19.9877 
 341   0.0000       0.738482        20.0951 
 342   0.0000       0.740474        20.1493 
 343   0.0000       0.745120        20.2757 
 344   0.0000       0.746303        20.3079 
 345   0.0000       0.748535        20.3687 
 346   0.0000       0.753855        20.5134 
 347   0.0000       0.765116        20.8199 
 348   0.0000       0.766646        20.8615 
 349   0.0000       0.770976        20.9793 
 350   0.0000       0.774376        21.0718 
 351   0.0000       0.778698        21.1895 
 352   0.0000       0.780754        21.2454 
 353   0.0000       0.785029        21.3617 
 354   0.0000       0.789685        21.4884 
 355   0.0000       0.795583        21.6489 
 356   0.0000       0.799461        21.7544 
 357   0.0000       0.801249        21.8031 
 358   0.0000       0.807572        21.9752 
 359   0.0000       0.814960        22.1762 
 360   0.0000       0.824824        22.4446 
 361   0.0000       0.827585        22.5197 
 362   0.0000       0.830253        22.5923 
 363   0.0000       0.837577        22.7916 
 364   0.0000       0.842032        22.9128 
 365   0.0000       0.845639        23.0110 
 366   0.0000       0.847780        23.0693 
 367   0.0000       0.852176        23.1889 
 368   0.0000       0.855271        23.2731 
 369   0.0000       0.862278        23.4638 
 370   0.0000       0.865117        23.5410 
 371   0.0000       0.870459        23.6864 
 372   0.0000       0.874518        23.7968 
 373   0.0000       0.883116        24.0308 
 374   0.0000       0.883540        24.0423 
 375   0.0000       0.887818        24.1588 
 376   0.0000       0.892575        24.2882 
 377   0.0000       0.895251        24.3610 
 378   0.0000       0.902398        24.5555 
 379   0.0000       0.902534        24.5592 
 380   0.0000       0.908113        24.7110 
 381   0.0000       0.911772        24.8106 
 382   0.0000       0.915558        24.9136 
 383   0.0000       0.922856        25.1122 
 384   0.0000       0.929277        25.2869 
 385   0.0000       0.931433        25.3456 
 386   0.0000       0.935915        25.4675 
 387   0.0000       0.936862        25.4933 
 388   0.0000       0.943347        25.6698 
 389   0.0000       0.950574        25.8664 
 390   0.0000       0.955560        26.0021 
 391   0.0000       0.966803        26.3080 
 392   0.0000       0.968835        26.3633 
 393   0.0000       0.991497        26.9800 
 394   0.0000       0.999386        27.1947 
 395   0.0000       1.009565        27.4717 
 396   0.0000       1.043373        28.3916 
 397   0.0000       1.049897        28.5692 
 398   0.0000       1.054288        28.6886 
 399   0.0000       1.055253        28.7149 
 400   0.0000       1.063079        28.9278 
 401   0.0000       1.073088        29.2002 
 402   0.0000       1.075174        29.2570 
 403   0.0000       1.077013        29.3070 
 404   0.0000       1.081866        29.4391 
 405   0.0000       1.084247        29.5039 
 406   0.0000       1.090048        29.6617 
 407   0.0000       1.090877        29.6843 
 408   0.0000       1.098427        29.8897 
 409   0.0000       1.100062        29.9342 
 410   0.0000       1.107202        30.1285 
 411   0.0000       1.108824        30.1726 
 412   0.0000       1.114328        30.3224 
 413   0.0000       1.119025        30.4502 
 414   0.0000       1.122304        30.5395 
 415   0.0000       1.124635        30.6029 
 416   0.0000       1.128915        30.7193 
 417   0.0000       1.130018        30.7494 
 418   0.0000       1.135939        30.9105 
 419   0.0000       1.140373        31.0311 
 420   0.0000       1.144327        31.1387 
 421   0.0000       1.145691        31.1758 
 422   0.0000       1.152465        31.3602 
 423   0.0000       1.153919        31.3997 
 424   0.0000       1.159478        31.5510 
 425   0.0000       1.161731        31.6123 
 426   0.0000       1.164784        31.6954 
 427   0.0000       1.169527        31.8244 
 428   0.0000       1.170591        31.8534 
 429   0.0000       1.172383        31.9022 
 430   0.0000       1.178353        32.0646 
 431   0.0000       1.179826        32.1047 
 432   0.0000       1.184181        32.2232 
 433   0.0000       1.187272        32.3073 
 434   0.0000       1.189865        32.3779 
 435   0.0000       1.193571        32.4787 
 436   0.0000       1.198608        32.6158 
 437   0.0000       1.200863        32.6771 
 438   0.0000       1.203350        32.7448 
 439   0.0000       1.203889        32.7595 
 440   0.0000       1.206800        32.8387 
 441   0.0000       1.208853        32.8946 
 442   0.0000       1.212084        32.9825 
 443   0.0000       1.214852        33.0578 
 444   0.0000       1.218024        33.1441 
 445   0.0000       1.226658        33.3791 
 446   0.0000       1.232539        33.5391 
 447   0.0000       1.235660        33.6240 
 448   0.0000       1.239885        33.7390 
 449   0.0000       1.244771        33.8719 
 450   0.0000       1.247007        33.9328 
 451   0.0000       1.249464        33.9996 
 452   0.0000       1.258598        34.2482 
 453   0.0000       1.266857        34.4729 
 454   0.0000       1.272702        34.6320 
 455   0.0000       1.275131        34.6981 
 456   0.0000       1.278395        34.7869 
 457   0.0000       1.284298        34.9475 
 458   0.0000       1.288477        35.0612 
 459   0.0000       1.290884        35.1267 
 460   0.0000       1.293342        35.1936 
 461   0.0000       1.294672        35.2298 
 462   0.0000       1.301105        35.4049 
 463   0.0000       1.304069        35.4855 
 464   0.0000       1.305954        35.5368 
 465   0.0000       1.306942        35.5637 
 466   0.0000       1.312484        35.7145 
 467   0.0000       1.316393        35.8209 
 468   0.0000       1.319085        35.8941 
 469   0.0000       1.322024        35.9741 
 470   0.0000       1.323883        36.0247 
 471   0.0000       1.327173        36.1142 
 472   0.0000       1.336536        36.3690 
 473   0.0000       1.337558        36.3968 
 474   0.0000       1.343210        36.5506 
 475   0.0000       1.348368        36.6909 
 476   0.0000       1.348899        36.7054 
 477   0.0000       1.351802        36.7844 
 478   0.0000       1.354703        36.8633 
 479   0.0000       1.359176        36.9851 
 480   0.0000       1.362647        37.0795 
 481   0.0000       1.363641        37.1066 
 482   0.0000       1.370599        37.2959 
 483   0.0000       1.376074        37.4449 
 484   0.0000       1.378439        37.5092 
 485   0.0000       1.386344        37.7243 
 486   0.0000       1.387545        37.7570 
 487   0.0000       1.388821        37.7917 
 488   0.0000       1.391986        37.8779 
 489   0.0000       1.398869        38.0652 
 490   0.0000       1.400888        38.1201 
 491   0.0000       1.405179        38.2369 
 492   0.0000       1.407179        38.2913 
 493   0.0000       1.410503        38.3817 
 494   0.0000       1.414765        38.4977 
 495   0.0000       1.417654        38.5763 
 496   0.0000       1.419424        38.6245 
 497   0.0000       1.424920        38.7740 
 498   0.0000       1.428306        38.8662 
 499   0.0000       1.429707        38.9043 
 500   0.0000       1.433295        39.0019 
 501   0.0000       1.435676        39.0667 
 502   0.0000       1.438963        39.1562 
 503   0.0000       1.441593        39.2277 
 504   0.0000       1.442720        39.2584 
 505   0.0000       1.445159        39.3248 
 506   0.0000       1.448160        39.4064 
 507   0.0000       1.451231        39.4900 
 508   0.0000       1.456874        39.6436 
 509   0.0000       1.460779        39.7498 
 510   0.0000       1.465882        39.8887 
 511   0.0000       1.470042        40.0019 
 512   0.0000       1.472597        40.0714 
 513   0.0000       1.477298        40.1993 
 514   0.0000       1.485044        40.4101 
 515   0.0000       1.490979        40.5716 
 516   0.0000       1.497354        40.7451 
 517   0.0000       1.503801        40.9205 
 518   0.0000       1.511607        41.1329 
 519   0.0000       1.513202        41.1763 
 520   0.0000       1.531826        41.6831 
 521   0.0000       1.549662        42.1684 
 522   0.0000       1.558880        42.4193 
 523   0.0000       1.563721        42.5510 
 524   0.0000       1.575209        42.8636 
 525   0.0000       1.579153        42.9709 
 526   0.0000       1.583620        43.0925 
 527   0.0000       1.592536        43.3351 
 528   0.0000       1.597390        43.4672 
 529   0.0000       1.603601        43.6362 
 530   0.0000       1.616398        43.9844 
 531   0.0000       1.636753        44.5383 
 532   0.0000       1.645890        44.7869 
 533   0.0000       1.663371        45.2626 
 534   0.0000       1.668228        45.3948 
 535   0.0000       1.670054        45.4445 
 536   0.0000       1.675657        45.5969 
 537   0.0000       1.684277        45.8315 
 538   0.0000       1.689245        45.9667 
 539   0.0000       1.695907        46.1480 
 540   0.0000       1.730115        47.0788 
 541   0.0000       1.757461        47.8229 
 542   0.0000       1.758146        47.8416 
 543   0.0000       1.763784        47.9950 
 544   0.0000       1.769420        48.1484 
 545   0.0000       1.778601        48.3982 
 546   0.0000       1.797267        48.9061 
 547   0.0000       1.803572        49.0777 
 548   0.0000       1.806652        49.1615 
 549   0.0000       1.815360        49.3984 
 550   0.0000       1.820667        49.5429 
 551   0.0000       1.827113        49.7183 
 552   0.0000       1.829177        49.7744 
 553   0.0000       1.829936        49.7951 
 554   0.0000       1.831515        49.8381 
 555   0.0000       1.834316        49.9143 
 556   0.0000       1.835935        49.9583 
 557   0.0000       1.840436        50.0808 
 558   0.0000       1.846572        50.2478 
 559   0.0000       1.849965        50.3401 
 560   0.0000       1.850623        50.3580 
 561   0.0000       1.852817        50.4177 
 562   0.0000       1.862399        50.6784 
 563   0.0000       1.867337        50.8128 
 564   0.0000       1.873281        50.9746 
 565   0.0000       1.876452        51.0608 
 566   0.0000       1.885113        51.2965 
 567   0.0000       1.889649        51.4200 
 568   0.0000       1.894615        51.5551 
 569   0.0000       1.900150        51.7057 
 570   0.0000       1.904150        51.8146 
 571   0.0000       1.908473        51.9322 
 572   0.0000       1.914559        52.0978 
 573   0.0000       1.918971        52.2179 
 574   0.0000       1.921437        52.2850 
 575   0.0000       1.922807        52.3222 
 576   0.0000       1.925337        52.3911 
 577   0.0000       1.927496        52.4498 
 578   0.0000       1.929415        52.5020 
 579   0.0000       1.932465        52.5851 
 580   0.0000       1.934755        52.6474 
 581   0.0000       1.937012        52.7088 
 582   0.0000       1.939346        52.7723 
 583   0.0000       1.940615        52.8068 
 584   0.0000       1.942936        52.8700 
 585   0.0000       1.948470        53.0206 
 586   0.0000       1.953564        53.1592 
 587   0.0000       1.956919        53.2505 
 588   0.0000       1.959964        53.3333 
 589   0.0000       1.963039        53.4170 
 590   0.0000       1.965342        53.4797 
 591   0.0000       1.966332        53.5066 
 592   0.0000       1.969572        53.5948 
 593   0.0000       1.973012        53.6884 
 594   0.0000       1.980891        53.9028 
 595   0.0000       1.983510        53.9741 
 596   0.0000       1.987220        54.0750 
 597   0.0000       1.989698        54.1424 
 598   0.0000       1.992984        54.2319 
 599   0.0000       2.003633        54.5216 
 600   0.0000       2.005150        54.5629 
 601   0.0000       2.007516        54.6273 
 602   0.0000       2.010539        54.7095 
 603   0.0000       2.013531        54.7910 
 604   0.0000       2.019349        54.9493 
 605   0.0000       2.020784        54.9883 
 606   0.0000       2.025794        55.1247 
 607   0.0000       2.027398        55.1683 
 608   0.0000       2.032903        55.3181 
 609   0.0000       2.046761        55.6952 
 610   0.0000       2.051044        55.8117 
 611   0.0000       2.054519        55.9063 
 612   0.0000       2.058014        56.0014 
 613   0.0000       2.061262        56.0898 
 614   0.0000       2.066140        56.2225 
 615   0.0000       2.067087        56.2483 
 616   0.0000       2.069034        56.3013 
 617   0.0000       2.076042        56.4920 
 618   0.0000       2.079664        56.5905 
 619   0.0000       2.080180        56.6046 
 620   0.0000       2.084048        56.7098 
 621   0.0000       2.087593        56.8063 
 622   0.0000       2.088798        56.8391 
 623   0.0000       2.090594        56.8880 
 624   0.0000       2.095291        57.0158 
 625   0.0000       2.097242        57.0688 
 626   0.0000       2.100652        57.1616 
 627   0.0000       2.102851        57.2215 
 628   0.0000       2.106287        57.3150 
 629   0.0000       2.107064        57.3361 
 630   0.0000       2.110286        57.4238 
 631   0.0000       2.112529        57.4848 
 632   0.0000       2.117651        57.6242 
 633   0.0000       2.126523        57.8656 
 634   0.0000       2.129895        57.9574 
 635   0.0000       2.132753        58.0352 
 636   0.0000       2.135856        58.1196 
 637   0.0000       2.141404        58.2706 
 638   0.0000       2.143263        58.3212 
 639   0.0000       2.145588        58.3844 
 640   0.0000       2.150407        58.5156 
 641   0.0000       2.153833        58.6088 
 642   0.0000       2.157250        58.7018 
 643   0.0000       2.160308        58.7850 
 644   0.0000       2.164923        58.9106 
 645   0.0000       2.170658        59.0666 
 646   0.0000       2.175892        59.2090 
 647   0.0000       2.181246        59.3547 
 648   0.0000       2.187390        59.5219 
 649   0.0000       2.191604        59.6366 
 650   0.0000       2.200135        59.8687 
 651   0.0000       2.206442        60.0403 
 652   0.0000       2.209525        60.1242 
 653   0.0000       2.215257        60.2802 
 654   0.0000       2.217917        60.3526 
 655   0.0000       2.220962        60.4354 
 656   0.0000       2.224497        60.5316 
 657   0.0000       2.233127        60.7665 
 658   0.0000       2.241545        60.9955 
 659   0.0000       2.243387        61.0457 
 660   0.0000       2.247866        61.1675 
 661   0.0000       2.249207        61.2040 
 662   0.0000       2.251839        61.2757 
 663   0.0000       2.254164        61.3389 
 664   0.0000       2.257927        61.4413 
 665   0.0000       2.260408        61.5088 
 666   0.0000       2.262277        61.5597 
 667   0.0000       2.267473        61.7011 
 668   0.0000       2.271076        61.7991 
 669   0.0000       2.274141        61.8825 
 670   0.0000       2.275865        61.9294 
 671   0.0000       2.278348        61.9970 
 672   0.0000       2.281533        62.0837 
 673   0.0000       2.284436        62.1627 
 674   0.0000       2.286694        62.2241 
 675   0.0000       2.289638        62.3042 
 676   0.0000       2.292492        62.3819 
 677   0.0000       2.295985        62.4769 
 678   0.0000       2.299086        62.5613 
 679   0.0000       2.305947        62.7480 
 680   0.0000       2.308607        62.8204 
 681   0.0000       2.316024        63.0222 
 682   0.0000       2.319370        63.1133 
 683   0.0000       2.321594        63.1738 
 684   0.0000       2.326919        63.3187 
 685   0.0000       2.330418        63.4139 
 686   0.0000       2.333056        63.4857 
 687   0.0000       2.337400        63.6039 
 688   0.0000       2.342777        63.7502 
 689   0.0000       2.350021        63.9473 
 690   0.0000       2.352832        64.0238 
 691   0.0000       2.360038        64.2199 
 692   0.0000       2.365798        64.3766 
 693   0.0000       2.367490        64.4227 
 694   0.0000       2.369530        64.4782 
 695   0.0000       2.375966        64.6533 
 696   0.0000       2.387757        64.9742 
 697   0.0000       2.393919        65.1419 
 698   0.0000       2.402103        65.3645 
 699   0.0000       2.411331        65.6156 
 700   0.0000       2.421029        65.8795 
 701   0.0000       2.430932        66.1490 
 702   0.0000       2.447007        66.5864 
 703   0.0000       2.456045        66.8324 
 704   0.0000       2.461527        66.9816 
 705   0.0000       2.471415        67.2506 
 706   0.0000       2.474813        67.3431 
 707   0.0000       2.481078        67.5136 
 708   0.0000       2.482980        67.5653 
 709   0.0000       2.495221        67.8984 
 710   0.0000       2.499870        68.0249 
 711   0.0000       2.507194        68.2242 
 712   0.0000       2.509035        68.2743 
 713   0.0000       2.514353        68.4190 
 714   0.0000       2.523552        68.6693 
 715   0.0000       2.542103        69.1741 
 716   0.0000       2.552553        69.4585 
 717   0.0000       2.554988        69.5247 
 718   0.0000       2.557757        69.6001 
 719   0.0000       2.561350        69.6979 
 720   0.0000       2.565993        69.8242 
 721   0.0000       2.568148        69.8828 
 722   0.0000       2.575261        70.0764 
 723   0.0000       2.578867        70.1745 
 724   0.0000       2.583587        70.3030 
 725   0.0000       2.591562        70.5200 
 726   0.0000       2.594583        70.6022 
 727   0.0000       2.598255        70.7021 
 728   0.0000       2.601950        70.8027 
 729   0.0000       2.606002        70.9129 
 730   0.0000       2.610922        71.0468 
 731   0.0000       2.614019        71.1311 
 732   0.0000       2.617972        71.2386 
 733   0.0000       2.622103        71.3510 
 734   0.0000       2.624726        71.4224 
 735   0.0000       2.630962        71.5921 
 736   0.0000       2.632487        71.6336 
 737   0.0000       2.647110        72.0315 
 738   0.0000       2.647961        72.0547 
 739   0.0000       2.651880        72.1613 
 740   0.0000       2.653389        72.2024 
 741   0.0000       2.655852        72.2694 
 742   0.0000       2.659758        72.3757 
 743   0.0000       2.685603        73.0790 
 744   0.0000       2.686602        73.1062 
 745   0.0000       2.690956        73.2246 
 746   0.0000       2.694723        73.3271 
 747   0.0000       2.708435        73.7003 
 748   0.0000       2.710440        73.7548 
 749   0.0000       2.711970        73.7965 
 750   0.0000       2.720154        74.0191 
 751   0.0000       2.723013        74.0969 
 752   0.0000       2.726080        74.1804 
 753   0.0000       2.729707        74.2791 
 754   0.0000       2.735940        74.4487 
 755   0.0000       2.739916        74.5569 
 756   0.0000       2.743660        74.6588 
 757   0.0000       2.746803        74.7443 
 758   0.0000       2.747446        74.7618 
 759   0.0000       2.755443        74.9794 
 760   0.0000       2.757105        75.0246 
 761   0.0000       2.769557        75.3635 
 762   0.0000       2.772546        75.4448 
 763   0.0000       2.773661        75.4752 
 764   0.0000       2.778461        75.6058 
 765   0.0000       2.785073        75.7857 
 766   0.0000       2.787012        75.8385 
 767   0.0000       2.788892        75.8896 
 768   0.0000       2.789721        75.9122 
 769   0.0000       2.792400        75.9851 
 770   0.0000       2.799910        76.1894 
 771   0.0000       2.804610        76.3173 
 772   0.0000       2.807121        76.3856 
 773   0.0000       2.811461        76.5037 
 774   0.0000       2.816237        76.6337 
 775   0.0000       2.821060        76.7650 
 776   0.0000       2.822530        76.8050 
 777   0.0000       2.826321        76.9081 
 778   0.0000       2.829534        76.9955 
 779   0.0000       2.835275        77.1518 
 780   0.0000       2.837670        77.2169 
 781   0.0000       2.839603        77.2695 
 782   0.0000       2.842282        77.3424 
 783   0.0000       2.845835        77.4391 
 784   0.0000       2.847744        77.4910 
 785   0.0000       2.851279        77.5872 
 786   0.0000       2.857411        77.7541 
 787   0.0000       2.859006        77.7975 
 788   0.0000       2.861500        77.8654 
 789   0.0000       2.863699        77.9252 
 790   0.0000       2.866841        78.0107 
 791   0.0000       2.872305        78.1594 
 792   0.0000       2.876985        78.2867 
 793   0.0000       2.877592        78.3032 
 794   0.0000       2.881634        78.4133 
 795   0.0000       2.883656        78.4683 
 796   0.0000       2.886833        78.5547 
 797   0.0000       2.887954        78.5852 
 798   0.0000       2.892283        78.7030 
 799   0.0000       2.894089        78.7522 
 800   0.0000       2.894742        78.7699 
 801   0.0000       2.899223        78.8919 
 802   0.0000       2.903197        79.0000 
 803   0.0000       2.906050        79.0776 
 804   0.0000       2.915762        79.3419 
 805   0.0000       2.916107        79.3513 
 806   0.0000       2.921663        79.5025 
 807   0.0000       2.924261        79.5732 
 808   0.0000       2.929469        79.7149 
 809   0.0000       2.931021        79.7571 
 810   0.0000       2.933123        79.8143 
 811   0.0000       2.936292        79.9006 
 812   0.0000       2.938635        79.9643 
 813   0.0000       2.944437        80.1222 
 814   0.0000       2.956094        80.4394 
 815   0.0000       2.957971        80.4905 
 816   0.0000       2.962113        80.6032 
 817   0.0000       2.964826        80.6770 
 818   0.0000       2.969522        80.8048 
 819   0.0000       2.972466        80.8849 
 820   0.0000       2.974334        80.9357 
 821   0.0000       2.976288        80.9889 
 822   0.0000       2.984121        81.2021 
 823   0.0000       2.989045        81.3361 
 824   0.0000       2.994252        81.4777 
 825   0.0000       2.997498        81.5661 
 826   0.0000       3.007167        81.8292 
 827   0.0000       3.012726        81.9805 
 828   0.0000       3.018253        82.1308 
 829   0.0000       3.021454        82.2180 
 830   0.0000       3.031248        82.4845 
 831   0.0000       3.033462        82.5447 
 832   0.0000       3.040891        82.7468 
 833   0.0000       3.047737        82.9331 
 834   0.0000       3.049723        82.9872 
 835   0.0000       3.054931        83.1289 
 836   0.0000       3.056926        83.1832 
 837   0.0000       3.060839        83.2897 
 838   0.0000       3.070021        83.5395 
 839   0.0000       3.078029        83.7574 
 840   0.0000       3.082832        83.8881 
 841   0.0000       3.086815        83.9965 
 842   0.0000       3.093831        84.1874 
 843   0.0000       3.095462        84.2318 
 844   0.0000       3.101332        84.3915 
 845   0.0000       3.102258        84.4167 
 846   0.0000       3.104801        84.4859 
 847   0.0000       3.110747        84.6477 
 848   0.0000       3.112345        84.6912 
 849   0.0000       3.124155        85.0126 
 850   0.0000       3.125191        85.0408 
 851   0.0000       3.133280        85.2609 
 852   0.0000       3.134321        85.2892 
 853   0.0000       3.137329        85.3711 
 854   0.0000       3.146321        85.6157 
 855   0.0000       3.149530        85.7031 
 856   0.0000       3.152688        85.7890 
 857   0.0000       3.155138        85.8557 
 858   0.0000       3.164817        86.1190 
 859   0.0000       3.167958        86.2045 
 860   0.0000       3.182676        86.6050 
 861   0.0000       3.186229        86.7017 
 862   0.0000       3.187178        86.7275 
 863   0.0000       3.190038        86.8054 
 864   0.0000       3.196447        86.9798 
 865   0.0000       3.203335        87.1672 
 866   0.0000       3.204160        87.1896 
 867   0.0000       3.207393        87.2776 
 868   0.0000       3.214678        87.4758 
 869   0.0000       3.215723        87.5043 
 870   0.0000       3.225156        87.7610 
 871   0.0000       3.234215        88.0075 
 872   0.0000       3.240574        88.1805 
 873   0.0000       3.243309        88.2549 
 874   0.0000       3.246843        88.3511 
 875   0.0000       3.248421        88.3940 
 876   0.0000       3.262040        88.7646 
 877   0.0000       3.265023        88.8458 
 878   0.0000       3.268071        88.9287 
 879   0.0000       3.269774        88.9751 
 880   0.0000       3.282715        89.3272 
 881   0.0000       3.283775        89.3561 
 882   0.0000       3.292808        89.6019 
 883   0.0000       3.304231        89.9127 
 884   0.0000       3.305128        89.9371 
 885   0.0000       3.307732        90.0080 
 886   0.0000       3.313909        90.1761 
 887   0.0000       3.315024        90.2064 
 888   0.0000       3.321459        90.3815 
 889   0.0000       3.323467        90.4361 
 890   0.0000       3.327026        90.5330 
 891   0.0000       3.335033        90.7509 
 892   0.0000       3.336814        90.7993 
 893   0.0000       3.339719        90.8784 
 894   0.0000       3.342695        90.9594 
 895   0.0000       3.346554        91.0644 
 896   0.0000       3.349591        91.1470 
 897   0.0000       3.351661        91.2033 
 898   0.0000       3.355476        91.3071 
 899   0.0000       3.357759        91.3693 
 900   0.0000       3.358697        91.3948 
 901   0.0000       3.361206        91.4631 
 902   0.0000       3.365051        91.5677 
 903   0.0000       3.369611        91.6918 
 904   0.0000       3.372102        91.7596 
 905   0.0000       3.373251        91.7908 
 906   0.0000       3.374739        91.8313 
 907   0.0000       3.381815        92.0239 
 908   0.0000       3.387233        92.1713 
 909   0.0000       3.392064        92.3027 
 910   0.0000       3.393203        92.3337 
 911   0.0000       3.394532        92.3699 
 912   0.0000       3.398415        92.4756 
 913   0.0000       3.401917        92.5709 
 914   0.0000       3.405644        92.6723 
 915   0.0000       3.406926        92.7072 
 916   0.0000       3.409040        92.7647 
 917   0.0000       3.411561        92.8333 
 918   0.0000       3.414308        92.9080 
 919   0.0000       3.415732        92.9468 
 920   0.0000       3.424043        93.1729 
 921   0.0000       3.424832        93.1944 
 922   0.0000       3.426736        93.2462 
 923   0.0000       3.428938        93.3061 
 924   0.0000       3.431770        93.3832 
 925   0.0000       3.433288        93.4245 
 926   0.0000       3.435845        93.4941 
 927   0.0000       3.439226        93.5861 
 928   0.0000       3.444806        93.7379 
 929   0.0000       3.448368        93.8349 
 930   0.0000       3.450484        93.8924 
 931   0.0000       3.452363        93.9436 
 932   0.0000       3.456562        94.0578 
 933   0.0000       3.463500        94.2466 
 934   0.0000       3.472682        94.4965 
 935   0.0000       3.475434        94.5714 
 936   0.0000       3.478273        94.6486 
 937   0.0000       3.486752        94.8793 
 938   0.0000       3.491485        95.0081 
 939   0.0000       3.497052        95.1596 
 940   0.0000       3.507238        95.4368 
 941   0.0000       3.512644        95.5839 
 942   0.0000       3.516120        95.6785 
 943   0.0000       3.519432        95.7686 
 944   0.0000       3.525177        95.9250 
 945   0.0000       3.526487        95.9606 
 946   0.0000       3.541398        96.3663 
 947   0.0000       3.549865        96.5967 
 948   0.0000       3.552839        96.6777 
 949   0.0000       3.562913        96.9518 
 950   0.0000       3.567588        97.0790 
 951   0.0000       3.569681        97.1360 
 952   0.0000       3.571448        97.1840 
 953   0.0000       3.573708        97.2455 
 954   0.0000       3.577192        97.3403 
 955   0.0000       3.579178        97.3944 
 956   0.0000       3.584118        97.5288 
 957   0.0000       3.585700        97.5719 
 958   0.0000       3.587854        97.6305 
 959   0.0000       3.595211        97.8307 
 960   0.0000       3.600936        97.9865 
 961   0.0000       3.604185        98.0749 
 962   0.0000       3.604521        98.0840 
 963   0.0000       3.608975        98.2052 
 964   0.0000       3.609482        98.2190 
 965   0.0000       3.611138        98.2641 
 966   0.0000       3.616225        98.4025 
 967   0.0000       3.619580        98.4938 
 968   0.0000       3.620361        98.5150 
 969   0.0000       3.624402        98.6250 
 970   0.0000       3.625201        98.6467 
 971   0.0000       3.628331        98.7319 
 972   0.0000       3.630578        98.7930 
 973   0.0000       3.632670        98.8500 
 974   0.0000       3.636182        98.9455 
 975   0.0000       3.637956        98.9938 
 976   0.0000       3.640264        99.0566 
 977   0.0000       3.649067        99.2962 
 978   0.0000       3.650166        99.3261 
 979   0.0000       3.655014        99.4580 
 980   0.0000       3.656148        99.4888 
 981   0.0000       3.657961        99.5382 
 982   0.0000       3.662531        99.6625 
 983   0.0000       3.665795        99.7514 
 984   0.0000       3.669810        99.8606 
 985   0.0000       3.672012        99.9205 
 986   0.0000       3.675386       100.0123 
 987   0.0000       3.679435       100.1225 
 988   0.0000       3.683227       100.2257 
 989   0.0000       3.684040       100.2478 
 990   0.0000       3.690040       100.4111 
 991   0.0000       3.694892       100.5431 
 992   0.0000       3.697504       100.6142 
 993   0.0000       3.702503       100.7502 
 994   0.0000       3.712035       101.0096 
 995   0.0000       3.713241       101.0424 
 996   0.0000       3.716899       101.1420 
 997   0.0000       3.724003       101.3353 
 998   0.0000       3.732447       101.5651 
 999   0.0000       3.732974       101.5794 
 1000   0.0000       3.738158       101.7205 
 1001   0.0000       3.743788       101.8736 
 1002   0.0000       3.745469       101.9194 
 1003   0.0000       3.749223       102.0215 
 1004   0.0000       3.751955       102.0959 
 1005   0.0000       3.757984       102.2599 
 1006   0.0000       3.761159       102.3464 
 1007   0.0000       3.766289       102.4859 
 1008   0.0000       3.769277       102.5672 
 1009   0.0000       3.777035       102.7783 
 1010   0.0000       3.787279       103.0571 
 1011   0.0000       3.788269       103.0840 
 1012   0.0000       3.790317       103.1398 
 1013   0.0000       3.793633       103.2300 
 1014   0.0000       3.794677       103.2584 
 1015   0.0000       3.797883       103.3456 
 1016   0.0000       3.802709       103.4770 
 1017   0.0000       3.808724       103.6407 
 1018   0.0000       3.818742       103.9133 
 1019   0.0000       3.820985       103.9743 
 1020   0.0000       3.827283       104.1457 
 1021   0.0000       3.836754       104.4034 
 1022   0.0000       3.838646       104.4549 
 1023   0.0000       3.840176       104.4965 
 1024   0.0000       3.840892       104.5160 
 1025   0.0000       3.846521       104.6692 
 1026   0.0000       3.849704       104.7558 
 1027   0.0000       3.854037       104.8737 
 1028   0.0000       3.855364       104.9098 
 1029   0.0000       3.862223       105.0964 
 1030   0.0000       3.864641       105.1622 
 1031   0.0000       3.865884       105.1961 
 1032   0.0000       3.867838       105.2492 
 1033   0.0000       3.871125       105.3387 
 1034   0.0000       3.880355       105.5898 
 1035   0.0000       3.884966       105.7153 
 1036   0.0000       3.886662       105.7614 
 1037   0.0000       3.889596       105.8413 
 1038   0.0000       3.899550       106.1121 
 1039   0.0000       3.905447       106.2726 
 1040   0.0000       3.911334       106.4328 
 1041   0.0000       3.916254       106.5667 
 1042   0.0000       3.922868       106.7467 
 1043   0.0000       3.926724       106.8516 
 1044   0.0000       3.934691       107.0684 
 1045   0.0000       3.936065       107.1058 
 1046   0.0000       3.941869       107.2637 
 1047   0.0000       3.946053       107.3776 
 1048   0.0000       3.950218       107.4909 
 1049   0.0000       3.959261       107.7370 
 1050   0.0000       3.969293       108.0100 
 1051   0.0000       3.975447       108.1774 
 1052   0.0000       3.990252       108.5803 
 1053   0.0000       3.996333       108.7457 
 1054   0.0000       4.002083       108.9022 
 1055   0.0000       4.020170       109.3944 
 1056   0.0000       4.022677       109.4626 
 1057   0.0000       4.025258       109.5328 
 1058   0.0000       4.031451       109.7014 
 1059   0.0000       4.034673       109.7890 
 1060   0.0000       4.039601       109.9231 
 1061   0.0000       4.040544       109.9488 
 1062   0.0000       4.049476       110.1918 
 1063   0.0000       4.056661       110.3874 
 1064   0.0000       4.069045       110.7243 
 1065   0.0000       4.081582       111.0655 
 1066   0.0000       4.085668       111.1767 
 1067   0.0000       4.110884       111.8628 
 1068   0.0000       4.114552       111.9627 
 1069   0.0000       4.117268       112.0366 
 1070   0.0000       4.122926       112.1905 
 1071   0.0000       4.129871       112.3795 
 1072   0.0000       4.130824       112.4054 
 1073   0.0000       4.133550       112.4796 
 1074   0.0000       4.141313       112.6909 
 1075   0.0000       4.143384       112.7472 
 1076   0.0000       4.151297       112.9625 
 1077   0.0000       4.156602       113.1069 
 1078   0.0000       4.158423       113.1564 
 1079   0.0000       4.164270       113.3155 
 1080   0.0000       4.169446       113.4564 
 1081   0.0000       4.175422       113.6190 
 1082   0.0000       4.176879       113.6586 
 1083   0.0000       4.185310       113.8881 
 1084   0.0000       4.189679       114.0070 
 1085   0.0000       4.197527       114.2205 
 1086   0.0000       4.202422       114.3537 
 1087   0.0000       4.205122       114.4272 
 1088   0.0000       4.207050       114.4796 
 1089   0.0000       4.214785       114.6901 
 1090   0.0000       4.222232       114.8928 
 1091   0.0000       4.225486       114.9813 
 1092   0.0000       4.229700       115.0960 
 1093   0.0000       4.234196       115.2183 
 1094   0.0000       4.238327       115.3307 
 1095   0.0000       4.242370       115.4408 
 1096   0.0000       4.244508       115.4989 
 1097   0.0000       4.252174       115.7075 
 1098   0.0000       4.254477       115.7702 
 1099   0.0000       4.255786       115.8058 
 1100   0.0000       4.261719       115.9673 
 1101   0.0000       4.266193       116.0890 
 1102   0.0000       4.272039       116.2481 
 1103   0.0000       4.273956       116.3003 
 1104   0.0000       4.277730       116.4030 
 1105   0.0000       4.279975       116.4640 
 1106   0.0000       4.283370       116.5564 
 1107   0.0000       4.290107       116.7398 
 1108   0.0000       4.301504       117.0499 
 1109   0.0000       4.303368       117.1006 
 1110   0.0000       4.307132       117.2030 
 1111   0.0000       4.310460       117.2936 
 1112   0.0000       4.312589       117.3515 
 1113   0.0000       4.314239       117.3964 
 1114   0.0000       4.321122       117.5837 
 1115   0.0000       4.329120       117.8013 
 1116   0.0000       4.334201       117.9396 
 1117   0.0000       4.344343       118.2156 
 1118   0.0000       4.345410       118.2446 
 1119   0.0000       4.350544       118.3843 
 1120   0.0000       4.355727       118.5253 
 1121   0.0000       4.362603       118.7125 
 1122   0.0000       4.366954       118.8309 
 1123   0.0000       4.370778       118.9349 
 1124   0.0000       4.374766       119.0434 
 1125   0.0000       4.380923       119.2110 
 1126   0.0000       4.385746       119.3422 
 1127   0.0000       4.394561       119.5821 
 1128   0.0000       4.395805       119.6159 
 1129   0.0000       4.403182       119.8167 
 1130   0.0000       4.412801       120.0784 
 1131   0.0000       4.413498       120.0974 
 1132   0.0000       4.419315       120.2557 
 1133   0.0000       4.420632       120.2915 
 1134   0.0000       4.433695       120.6470 
 1135   0.0000       4.436360       120.7195 
 1136   0.0000       4.438861       120.7876 
 1137   0.0000       4.444263       120.9345 
 1138   0.0000       4.453754       121.1928 
 1139   0.0000       4.464097       121.4742 
 1140   0.0000       4.479074       121.8818 
 1141   0.0000       4.491271       122.2137 
 1142   0.0000       4.495861       122.3386 
 1143   0.0000       4.502083       122.5079 
 1144   0.0000       4.506901       122.6390 
 1145   0.0000       4.510255       122.7303 
 1146   0.0000       4.521306       123.0310 
 1147   0.0000       4.527002       123.1860 
 1148   0.0000       4.536406       123.4419 
 1149   0.0000       4.543708       123.6406 
 1150   0.0000       4.544804       123.6704 
 1151   0.0000       4.551448       123.8512 
 1152   0.0000       4.559761       124.0774 
 1153   0.0000       4.562888       124.1625 
 1154   0.0000       4.563589       124.1816 
 1155   0.0000       4.564479       124.2058 
 1156   0.0000       4.578284       124.5814 
 1157   0.0000       4.585581       124.7800 
 1158   0.0000       4.588192       124.8510 
 1159   0.0000       4.595343       125.0456 
 1160   0.0000       4.602695       125.2457 
 1161   0.0000       4.608635       125.4073 
 1162   0.0000       4.617911       125.6597 
 1163   0.0000       4.621877       125.7677 
 1164   0.0000       4.635008       126.1250 
 1165   0.0000       4.636448       126.1642 
 1166   0.0000       4.643497       126.3560 
 1167   0.0000       4.647016       126.4517 
 1168   0.0000       4.659069       126.7797 
 1169   0.0000       4.664576       126.9296 
 1170   0.0000       4.670291       127.0851 
 1171   0.0000       4.674961       127.2121 
 1172   0.0000       4.677001       127.2677 
 1173   0.0000       4.681355       127.3862 
 1174   0.0000       4.693072       127.7050 
 1175   0.0000       4.700983       127.9203 
 1176   0.0000       4.718598       128.3996 
 1177   0.0000       4.718927       128.4085 
 1178   0.0000       4.723599       128.5357 
 1179   0.0000       4.724562       128.5619 
 1180   0.0000       4.730353       128.7194 
 1181   0.0000       4.733254       128.7984 
 1182   0.0000       4.745859       129.1414 
 1183   0.0000       4.754174       129.3676 
 1184   0.0000       4.766463       129.7020 
 1185   0.0000       4.774509       129.9210 
 1186   0.0000       4.785542       130.2212 
 1187   0.0000       4.785982       130.2332 
 1188   0.0000       4.796142       130.5096 
 1189   0.0000       4.796429       130.5175 
 1190   0.0000       4.817073       131.0792 
 1191   0.0000       4.826481       131.3352 
 1192   0.0000       4.834046       131.5411 
 1193   0.0000       4.837456       131.6339 
 1194   0.0000       4.841148       131.7343 
 1195   0.0000       4.847842       131.9165 
 1196   0.0000       4.854059       132.0856 
 1197   0.0000       4.856749       132.1589 
 1198   0.0000       4.860186       132.2524 
 1199   0.0000       4.871962       132.5728 
 1200   0.0000       4.872848       132.5969 
 1201   0.0000       4.882109       132.8489 
 1202   0.0000       4.885672       132.9459 
 1203   0.0000       4.916026       133.7719 
 1204   0.0000       4.916634       133.7884 
 1205   0.0000       4.940355       134.4339 
 1206   0.0000       4.949809       134.6912 
 1207   0.0000       4.971046       135.2690 
 1208   0.0000       5.016384       136.5027 
 1209   0.0000       5.029798       136.8678 
 1210   0.0000       5.072779       138.0373 
 1211   0.0000       5.074551       138.0855 
 1212   0.0000       5.086091       138.3996 
 1213   0.0000       5.105801       138.9359 
 1214   0.0000       5.118427       139.2795 
 1215   0.0000       5.121443       139.3616 
 1216   0.0000       5.125131       139.4619 
 1217   0.0000       5.139504       139.8530 
 1218   0.0000       5.150385       140.1491 
 1219   0.0000       5.153260       140.2273 
 1220   0.0000       5.155010       140.2750 
 1221   0.0000       5.168911       140.6532 
 1222   0.0000       5.186640       141.1357 
 1223   0.0000       5.189411       141.2111 
 1224   0.0000       5.210407       141.7824 
 1225   0.0000       5.215069       141.9092 
 1226   0.0000       5.217907       141.9865 
 1227   0.0000       5.231267       142.3500 
 1228   0.0000       5.235803       142.4734 
 1229   0.0000       5.242768       142.6630 
 1230   0.0000       5.248981       142.8320 
 1231   0.0000       5.253637       142.9587 
 1232   0.0000       5.260372       143.1420 
 1233   0.0000       5.267014       143.3227 
 1234   0.0000       5.269227       143.3830 
 1235   0.0000       5.277471       143.6073 
 1236   0.0000       5.280557       143.6913 
 1237   0.0000       5.288046       143.8950 
 1238   0.0000       5.293651       144.0476 
 1239   0.0000       5.304928       144.3544 
 1240   0.0000       5.317559       144.6981 
 1241   0.0000       5.328973       145.0087 
 1242   0.0000       5.329642       145.0269 
 1243   0.0000       5.345325       145.4537 
 1244   0.0000       5.352558       145.6505 
 1245   0.0000       5.362616       145.9242 
 1246   0.0000       5.379089       146.3724 
 1247   0.0000       5.380521       146.4114 
 1248   0.0000       5.398369       146.8971 
 1249   0.0000       5.405708       147.0968 
 1250   0.0000       5.414910       147.3472 
 1251   0.0000       5.415874       147.3734 
 1252   0.0000       5.417324       147.4129 
 1253   0.0000       5.425116       147.6249 
 1254   0.0000       5.428959       147.7295 
 1255   0.0000       5.440380       148.0403 
 1256   0.0000       5.449129       148.2783 
 1257   0.0000       5.452994       148.3835 
 1258   0.0000       5.458123       148.5231 
 1259   0.0000       5.491483       149.4308 
 1260   0.0000      23.270115       633.2120 
 1261   0.0000      23.290891       633.7774 
 1262   0.0000      23.296384       633.9268 
 1263   0.0000      23.330973       634.8680 
 1264   0.0000      23.356744       635.5693 
 1265   0.0000      23.441127       637.8655 
 1266   0.0000      23.525508       640.1616 
 1267   0.0000      23.534811       640.4148 
 1268   0.0000      23.541988       640.6101 
 1269   0.0000      23.578981       641.6167 
 1270   0.0000      23.596041       642.0809 
 1271   0.0000      23.604932       642.3229 
 1272   0.0000      23.614180       642.5745 
 1273   0.0000      23.615487       642.6101 
 1274   0.0000      23.633460       643.0991 
 1275   0.0000      23.648143       643.4987 
 1276   0.0000      23.657371       643.7498 
 1277   0.0000      23.673846       644.1981 
 1278   0.0000      23.686777       644.5500 
 1279   0.0000      23.688239       644.5897 
 1280   0.0000      23.695417       644.7851 
 1281   0.0000      23.716042       645.3463 
 1282   0.0000      23.718493       645.4130 
 1283   0.0000      23.736689       645.9081 
 1284   0.0000      23.749119       646.2464 
 1285   0.0000      23.757391       646.4715 
 1286   0.0000      23.762738       646.6170 
 1287   0.0000      23.773540       646.9109 
 1288   0.0000      23.804253       647.7467 
 1289   0.0000      23.827546       648.3805 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.169733
   1 C :   -0.073244
   2 C :   -0.203118
   3 C :   -0.146681
   4 C :   -0.206994
   5 H :    0.084996
   6 H :    0.056366
   7 H :    0.045880
   8 H :    0.092141
   9 H :    0.094660
  10 H :    0.073757
  11 H :    0.089455
  12 H :    0.089917
  13 H :    0.092148
  14 H :    0.077051
  15 C :   -0.146319
  16 C :   -0.145810
  17 C :   -0.174780
  18 C :   -0.143899
  19 C :   -0.145679
  20 H :    0.082330
  21 H :    0.054975
  22 H :    0.079196
  23 H :    0.087086
  24 H :    0.064973
  25 H :    0.084787
  26 H :    0.046353
  27 H :    0.095652
  28 H :    0.082462
  29 H :    0.079009
  30 C :   -0.164346
  31 C :   -0.152907
  32 C :   -0.206279
  33 C :   -0.130446
  34 C :   -0.152336
  35 H :    0.076012
  36 H :    0.081667
  37 H :    0.090520
  38 H :    0.073454
  39 H :    0.081212
  40 H :    0.083553
  41 H :    0.084019
  42 H :    0.076509
  43 H :    0.082358
  44 H :    0.079354
  45 C :   -0.160704
  46 C :   -0.157852
  47 C :   -0.112581
  48 C :   -0.192079
  49 C :   -0.167513
  50 H :    0.086054
  51 H :    0.074116
  52 H :    0.089010
  53 H :    0.067694
  54 H :    0.077094
  55 H :    0.085241
  56 H :    0.086947
  57 H :    0.086471
  58 H :    0.066349
  59 H :    0.078750
  60 C :   -0.151662
  61 C :   -0.172754
  62 C :   -0.143881
  63 C :   -0.221288
  64 C :   -0.112700
  65 H :    0.074546
  66 H :    0.086996
  67 H :    0.084706
  68 H :    0.068679
  69 H :    0.094203
  70 H :    0.065638
  71 H :    0.091798
  72 H :    0.080755
  73 H :    0.070816
  74 H :    0.087432
  75 C :   -0.103516
  76 C :   -0.170344
  77 C :   -0.156470
  78 C :   -0.133673
  79 C :   -0.227638
  80 H :    0.079742
  81 H :    0.041724
  82 H :    0.074776
  83 H :    0.081916
  84 H :    0.075452
  85 H :    0.088649
  86 H :    0.097153
  87 H :    0.075798
  88 H :    0.082277
  89 H :    0.084592
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237324
   1 C :   -0.235070
   2 C :   -0.243550
   3 C :   -0.238617
   4 C :   -0.257736
   5 H :    0.129291
   6 H :    0.117185
   7 H :    0.116655
   8 H :    0.116537
   9 H :    0.113157
  10 H :    0.133199
  11 H :    0.124715
  12 H :    0.124633
  13 H :    0.111479
  14 H :    0.128376
  15 C :   -0.254550
  16 C :   -0.238557
  17 C :   -0.245096
  18 C :   -0.234353
  19 C :   -0.231965
  20 H :    0.116500
  21 H :    0.127071
  22 H :    0.123477
  23 H :    0.114072
  24 H :    0.122200
  25 H :    0.119323
  26 H :    0.119849
  27 H :    0.114164
  28 H :    0.125577
  29 H :    0.120739
  30 C :   -0.249511
  31 C :   -0.252583
  32 C :   -0.249178
  33 C :   -0.268424
  34 C :   -0.233278
  35 H :    0.119102
  36 H :    0.117172
  37 H :    0.122413
  38 H :    0.129771
  39 H :    0.125569
  40 H :    0.133151
  41 H :    0.125839
  42 H :    0.126578
  43 H :    0.122570
  44 H :    0.128380
  45 C :   -0.237750
  46 C :   -0.245762
  47 C :   -0.250642
  48 C :   -0.222882
  49 C :   -0.233491
  50 H :    0.118097
  51 H :    0.117770
  52 H :    0.113791
  53 H :    0.124414
  54 H :    0.130478
  55 H :    0.128075
  56 H :    0.105088
  57 H :    0.121373
  58 H :    0.106401
  59 H :    0.124416
  60 C :   -0.241478
  61 C :   -0.256907
  62 C :   -0.218680
  63 C :   -0.242916
  64 C :   -0.268455
  65 H :    0.124482
  66 H :    0.128465
  67 H :    0.118574
  68 H :    0.116958
  69 H :    0.124144
  70 H :    0.115185
  71 H :    0.124023
  72 H :    0.122442
  73 H :    0.127953
  74 H :    0.123787
  75 C :   -0.257539
  76 C :   -0.226994
  77 C :   -0.254652
  78 C :   -0.233485
  79 C :   -0.256425
  80 H :    0.130603
  81 H :    0.114870
  82 H :    0.115144
  83 H :    0.124176
  84 H :    0.121808
  85 H :    0.126961
  86 H :    0.126494
  87 H :    0.131597
  88 H :    0.121385
  89 H :    0.120151

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769946  s :     2.769946
      pz      :     1.016201  p :     3.024524
      px      :     1.011179
      py      :     0.997144
      dz2     :     0.098839  d :     0.401014
      dxz     :     0.064776
      dyz     :     0.045771
      dx2y2   :     0.091834
      dxy     :     0.099793
      f0      :     0.005873  f :     0.041840
      f+1     :     0.005474
      f-1     :     0.001600
      f+2     :     0.006255
      f-2     :     0.008156
      f+3     :     0.007477
      f-3     :     0.007004
  1 C s       :     2.760408  s :     2.760408
      pz      :     1.025328  p :     3.035471
      px      :     1.008433
      py      :     1.001710
      dz2     :     0.066715  d :     0.396443
      dxz     :     0.068651
      dyz     :     0.085794
      dx2y2   :     0.085421
      dxy     :     0.089861
      f0      :     0.003853  f :     0.042748
      f+1     :     0.003385
      f-1     :     0.008915
      f+2     :     0.004835
      f-2     :     0.006206
      f+3     :     0.006238
      f-3     :     0.009315
  2 C s       :     2.780698  s :     2.780698
      pz      :     1.004601  p :     3.012132
      px      :     1.000027
      py      :     1.007504
      dz2     :     0.086488  d :     0.409924
      dxz     :     0.087214
      dyz     :     0.035588
      dx2y2   :     0.120165
      dxy     :     0.080468
      f0      :     0.003651  f :     0.040796
      f+1     :     0.007368
      f-1     :     0.003467
      f+2     :     0.006551
      f-2     :     0.004743
      f+3     :     0.006470
      f-3     :     0.008545
  3 C s       :     2.786076  s :     2.786076
      pz      :     1.015870  p :     3.020101
      px      :     0.996356
      py      :     1.007875
      dz2     :     0.049670  d :     0.393166
      dxz     :     0.089333
      dyz     :     0.066728
      dx2y2   :     0.090329
      dxy     :     0.097106
      f0      :     0.004314  f :     0.039273
      f+1     :     0.003656
      f-1     :     0.003266
      f+2     :     0.005808
      f-2     :     0.005086
      f+3     :     0.010432
      f-3     :     0.006712
  4 C s       :     2.765458  s :     2.765458
      pz      :     1.015569  p :     3.031239
      px      :     1.011062
      py      :     1.004609
      dz2     :     0.054866  d :     0.418754
      dxz     :     0.071983
      dyz     :     0.098535
      dx2y2   :     0.103120
      dxy     :     0.090250
      f0      :     0.003449  f :     0.042284
      f+1     :     0.004921
      f-1     :     0.006763
      f+2     :     0.006054
      f-2     :     0.004148
      f+3     :     0.008775
      f-3     :     0.008174
  5 H s       :     0.817044  s :     0.817044
      pz      :     0.013972  p :     0.053665
      px      :     0.014014
      py      :     0.025679
  6 H s       :     0.820747  s :     0.820747
      pz      :     0.034568  p :     0.062068
      px      :     0.013956
      py      :     0.013544
  7 H s       :     0.817390  s :     0.817390
      pz      :     0.030103  p :     0.065954
      px      :     0.014824
      py      :     0.021027
  8 H s       :     0.820303  s :     0.820303
      pz      :     0.019679  p :     0.063160
      px      :     0.028140
      py      :     0.015341
  9 H s       :     0.824749  s :     0.824749
      pz      :     0.015221  p :     0.062094
      px      :     0.012934
      py      :     0.033939
 10 H s       :     0.819549  s :     0.819549
      pz      :     0.025332  p :     0.047252
      px      :     0.012346
      py      :     0.009574
 11 H s       :     0.824265  s :     0.824265
      pz      :     0.018447  p :     0.051020
      px      :     0.017037
      py      :     0.015537
 12 H s       :     0.819371  s :     0.819371
      pz      :     0.029984  p :     0.055996
      px      :     0.014517
      py      :     0.011495
 13 H s       :     0.822563  s :     0.822563
      pz      :     0.020927  p :     0.065958
      px      :     0.028517
      py      :     0.016513
 14 H s       :     0.819640  s :     0.819640
      pz      :     0.024023  p :     0.051984
      px      :     0.010757
      py      :     0.017203
 15 C s       :     2.764006  s :     2.764006
      pz      :     1.007240  p :     3.028067
      px      :     1.014458
      py      :     1.006369
      dz2     :     0.087408  d :     0.417966
      dxz     :     0.089319
      dyz     :     0.077411
      dx2y2   :     0.067326
      dxy     :     0.096501
      f0      :     0.003749  f :     0.044510
      f+1     :     0.009182
      f-1     :     0.006317
      f+2     :     0.007670
      f-2     :     0.005814
      f+3     :     0.008254
      f-3     :     0.003525
 16 C s       :     2.751108  s :     2.751108
      pz      :     1.009162  p :     3.024948
      px      :     0.999614
      py      :     1.016172
      dz2     :     0.088254  d :     0.418663
      dxz     :     0.088804
      dyz     :     0.086962
      dx2y2   :     0.059128
      dxy     :     0.095514
      f0      :     0.009485  f :     0.043839
      f+1     :     0.006284
      f-1     :     0.004166
      f+2     :     0.007633
      f-2     :     0.005925
      f+3     :     0.004579
      f-3     :     0.005767
 17 C s       :     2.752323  s :     2.752323
      pz      :     1.006927  p :     3.031845
      px      :     1.011778
      py      :     1.013139
      dz2     :     0.092953  d :     0.416704
      dxz     :     0.110588
      dyz     :     0.041326
      dx2y2   :     0.100717
      dxy     :     0.071120
      f0      :     0.005835  f :     0.044223
      f+1     :     0.007053
      f-1     :     0.006023
      f+2     :     0.004233
      f-2     :     0.008515
      f+3     :     0.006998
      f-3     :     0.005565
 18 C s       :     2.759391  s :     2.759391
      pz      :     1.003583  p :     3.036363
      px      :     1.013732
      py      :     1.019047
      dz2     :     0.071479  d :     0.396824
      dxz     :     0.061066
      dyz     :     0.101335
      dx2y2   :     0.086039
      dxy     :     0.076905
      f0      :     0.005440  f :     0.041775
      f+1     :     0.005941
      f-1     :     0.005619
      f+2     :     0.008005
      f-2     :     0.005744
      f+3     :     0.005269
      f-3     :     0.005757
 19 C s       :     2.775690  s :     2.775690
      pz      :     1.000710  p :     3.014523
      px      :     1.015929
      py      :     0.997884
      dz2     :     0.084588  d :     0.399875
      dxz     :     0.102539
      dyz     :     0.069454
      dx2y2   :     0.100363
      dxy     :     0.042931
      f0      :     0.008390  f :     0.041877
      f+1     :     0.006070
      f-1     :     0.004885
      f+2     :     0.005243
      f-2     :     0.007749
      f+3     :     0.003439
      f-3     :     0.006101
 20 H s       :     0.823713  s :     0.823713
      pz      :     0.028444  p :     0.059786
      px      :     0.014160
      py      :     0.017183
 21 H s       :     0.821490  s :     0.821490
      pz      :     0.010782  p :     0.051439
      px      :     0.017109
      py      :     0.023548
 22 H s       :     0.816859  s :     0.816859
      pz      :     0.015568  p :     0.059664
      px      :     0.025419
      py      :     0.018677
 23 H s       :     0.819016  s :     0.819016
      pz      :     0.018042  p :     0.066913
      px      :     0.018646
      py      :     0.030225
 24 H s       :     0.814749  s :     0.814749
      pz      :     0.028983  p :     0.063051
      px      :     0.019497
      py      :     0.014571
 25 H s       :     0.819123  s :     0.819123
      pz      :     0.013937  p :     0.061554
      px      :     0.014411
      py      :     0.033206
 26 H s       :     0.813315  s :     0.813315
      pz      :     0.025101  p :     0.066836
      px      :     0.015395
      py      :     0.026340
 27 H s       :     0.823748  s :     0.823748
      pz      :     0.014800  p :     0.062088
      px      :     0.030503
      py      :     0.016784
 28 H s       :     0.821284  s :     0.821284
      pz      :     0.011824  p :     0.053139
      px      :     0.010638
      py      :     0.030677
 29 H s       :     0.820392  s :     0.820392
      pz      :     0.019004  p :     0.058869
      px      :     0.026402
      py      :     0.013463
 30 C s       :     2.765970  s :     2.765970
      pz      :     1.016102  p :     3.021738
      px      :     1.015470
      py      :     0.990166
      dz2     :     0.089213  d :     0.419664
      dxz     :     0.096470
      dyz     :     0.108137
      dx2y2   :     0.053801
      dxy     :     0.072043
      f0      :     0.007043  f :     0.042139
      f+1     :     0.007061
      f-1     :     0.010109
      f+2     :     0.004513
      f-2     :     0.005556
      f+3     :     0.004381
      f-3     :     0.003477
 31 C s       :     2.771045  s :     2.771045
      pz      :     1.033259  p :     3.034409
      px      :     1.003957
      py      :     0.997192
      dz2     :     0.096533  d :     0.403168
      dxz     :     0.086042
      dyz     :     0.078453
      dx2y2   :     0.084236
      dxy     :     0.057904
      f0      :     0.007542  f :     0.043962
      f+1     :     0.008821
      f-1     :     0.010708
      f+2     :     0.003716
      f-2     :     0.003841
      f+3     :     0.005949
      f-3     :     0.003385
 32 C s       :     2.775338  s :     2.775338
      pz      :     1.006749  p :     3.007600
      px      :     0.998316
      py      :     1.002534
      dz2     :     0.070404  d :     0.422404
      dxz     :     0.094430
      dyz     :     0.105470
      dx2y2   :     0.063668
      dxy     :     0.088433
      f0      :     0.008397  f :     0.043836
      f+1     :     0.004726
      f-1     :     0.006713
      f+2     :     0.005238
      f-2     :     0.007367
      f+3     :     0.003855
      f-3     :     0.007540
 33 C s       :     2.754171  s :     2.754171
      pz      :     1.024851  p :     3.029245
      px      :     1.007301
      py      :     0.997093
      dz2     :     0.117628  d :     0.437448
      dxz     :     0.085246
      dyz     :     0.086280
      dx2y2   :     0.115628
      dxy     :     0.032666
      f0      :     0.009033  f :     0.047560
      f+1     :     0.007517
      f-1     :     0.007481
      f+2     :     0.006315
      f-2     :     0.009923
      f+3     :     0.003348
      f-3     :     0.003943
 34 C s       :     2.782140  s :     2.782140
      pz      :     1.002563  p :     3.011550
      px      :     1.012596
      py      :     0.996391
      dz2     :     0.095373  d :     0.398420
      dxz     :     0.082146
      dyz     :     0.063458
      dx2y2   :     0.059940
      dxy     :     0.097502
      f0      :     0.006557  f :     0.041168
      f+1     :     0.006427
      f-1     :     0.006258
      f+2     :     0.007409
      f-2     :     0.004282
      f+3     :     0.003956
      f-3     :     0.006279
 35 H s       :     0.818536  s :     0.818536
      pz      :     0.016537  p :     0.062362
      px      :     0.022141
      py      :     0.023685
 36 H s       :     0.823620  s :     0.823620
      pz      :     0.016350  p :     0.059208
      px      :     0.029115
      py      :     0.013742
 37 H s       :     0.819350  s :     0.819350
      pz      :     0.014594  p :     0.058238
      px      :     0.032127
      py      :     0.011517
 38 H s       :     0.813938  s :     0.813938
      pz      :     0.013017  p :     0.056291
      px      :     0.016269
      py      :     0.027005
 39 H s       :     0.818719  s :     0.818719
      pz      :     0.020526  p :     0.055712
      px      :     0.016473
      py      :     0.018714
 40 H s       :     0.817523  s :     0.817523
      pz      :     0.013478  p :     0.049326
      px      :     0.022123
      py      :     0.013725
 41 H s       :     0.817349  s :     0.817349
      pz      :     0.012631  p :     0.056812
      px      :     0.012257
      py      :     0.031924
 42 H s       :     0.814908  s :     0.814908
      pz      :     0.013197  p :     0.058514
      px      :     0.031638
      py      :     0.013679
 43 H s       :     0.820751  s :     0.820751
      pz      :     0.011851  p :     0.056679
      px      :     0.023189
      py      :     0.021639
 44 H s       :     0.819912  s :     0.819912
      pz      :     0.023927  p :     0.051708
      px      :     0.017059
      py      :     0.010722
 45 C s       :     2.774244  s :     2.774244
      pz      :     0.995407  p :     3.028987
      px      :     1.014878
      py      :     1.018702
      dz2     :     0.070487  d :     0.394029
      dxz     :     0.096454
      dyz     :     0.078797
      dx2y2   :     0.085127
      dxy     :     0.063163
      f0      :     0.006914  f :     0.040490
      f+1     :     0.006398
      f-1     :     0.004818
      f+2     :     0.004422
      f-2     :     0.006859
      f+3     :     0.004204
      f-3     :     0.006875
 46 C s       :     2.759143  s :     2.759143
      pz      :     1.000536  p :     3.028007
      px      :     1.004477
      py      :     1.022994
      dz2     :     0.103146  d :     0.414947
      dxz     :     0.092264
      dyz     :     0.080436
      dx2y2   :     0.075289
      dxy     :     0.063812
      f0      :     0.008529  f :     0.043665
      f+1     :     0.008362
      f-1     :     0.004524
      f+2     :     0.009693
      f-2     :     0.005125
      f+3     :     0.002381
      f-3     :     0.005052
 47 C s       :     2.765300  s :     2.765300
      pz      :     1.007441  p :     3.021693
      px      :     1.005431
      py      :     1.008822
      dz2     :     0.077526  d :     0.418799
      dxz     :     0.091820
      dyz     :     0.086953
      dx2y2   :     0.078981
      dxy     :     0.083517
      f0      :     0.005554  f :     0.044849
      f+1     :     0.009251
      f-1     :     0.005067
      f+2     :     0.007695
      f-2     :     0.005047
      f+3     :     0.008279
      f-3     :     0.003957
 48 C s       :     2.778537  s :     2.778537
      pz      :     0.991686  p :     3.035458
      px      :     1.008133
      py      :     1.035639
      dz2     :     0.083010  d :     0.371680
      dxz     :     0.094806
      dyz     :     0.053204
      dx2y2   :     0.076675
      dxy     :     0.063984
      f0      :     0.006574  f :     0.037208
      f+1     :     0.006481
      f-1     :     0.005329
      f+2     :     0.003608
      f-2     :     0.006369
      f+3     :     0.003599
      f-3     :     0.005247
 49 C s       :     2.785679  s :     2.785679
      pz      :     0.995140  p :     3.023359
      px      :     1.012927
      py      :     1.015292
      dz2     :     0.075980  d :     0.385868
      dxz     :     0.079993
      dyz     :     0.078276
      dx2y2   :     0.054024
      dxy     :     0.097595
      f0      :     0.005800  f :     0.038585
      f+1     :     0.007083
      f-1     :     0.003874
      f+2     :     0.006880
      f-2     :     0.004436
      f+3     :     0.006979
      f-3     :     0.003533
 50 H s       :     0.823190  s :     0.823190
      pz      :     0.014468  p :     0.058713
      px      :     0.012164
      py      :     0.032082
 51 H s       :     0.821156  s :     0.821156
      pz      :     0.024211  p :     0.061074
      px      :     0.016049
      py      :     0.020815
 52 H s       :     0.821984  s :     0.821984
      pz      :     0.014747  p :     0.064225
      px      :     0.031013
      py      :     0.018465
 53 H s       :     0.814477  s :     0.814477
      pz      :     0.016762  p :     0.061109
      px      :     0.014503
      py      :     0.029844
 54 H s       :     0.814315  s :     0.814315
      pz      :     0.012769  p :     0.055207
      px      :     0.016255
      py      :     0.026183
 55 H s       :     0.815439  s :     0.815439
      pz      :     0.024254  p :     0.056486
      px      :     0.011408
      py      :     0.020825
 56 H s       :     0.824800  s :     0.824800
      pz      :     0.017122  p :     0.070112
      px      :     0.017249
      py      :     0.035741
 57 H s       :     0.821192  s :     0.821192
      pz      :     0.016791  p :     0.057436
      px      :     0.024171
      py      :     0.016473
 58 H s       :     0.827015  s :     0.827015
      pz      :     0.024156  p :     0.066584
      px      :     0.016962
      py      :     0.025466
 59 H s       :     0.825690  s :     0.825690
      pz      :     0.010089  p :     0.049894
      px      :     0.016407
      py      :     0.023397
 60 C s       :     2.774074  s :     2.774074
      pz      :     1.004831  p :     3.016441
      px      :     1.006179
      py      :     1.005431
      dz2     :     0.068172  d :     0.407468
      dxz     :     0.062051
      dyz     :     0.077596
      dx2y2   :     0.102611
      dxy     :     0.097040
      f0      :     0.007013  f :     0.043494
      f+1     :     0.003636
      f-1     :     0.002394
      f+2     :     0.005648
      f-2     :     0.006904
      f+3     :     0.010419
      f-3     :     0.007479
 61 C s       :     2.773298  s :     2.773298
      pz      :     1.012880  p :     3.033487
      px      :     1.010011
      py      :     1.010596
      dz2     :     0.061822  d :     0.408019
      dxz     :     0.078112
      dyz     :     0.077274
      dx2y2   :     0.083024
      dxy     :     0.107787
      f0      :     0.003994  f :     0.042104
      f+1     :     0.003691
      f-1     :     0.006255
      f+2     :     0.003213
      f-2     :     0.008081
      f+3     :     0.007713
      f-3     :     0.009157
 62 C s       :     2.804566  s :     2.804566
      pz      :     1.023827  p :     3.030454
      px      :     0.986071
      py      :     1.020556
      dz2     :     0.045563  d :     0.348723
      dxz     :     0.072728
      dyz     :     0.077102
      dx2y2   :     0.088045
      dxy     :     0.065284
      f0      :     0.002543  f :     0.034936
      f+1     :     0.005698
      f-1     :     0.004689
      f+2     :     0.005320
      f-2     :     0.003309
      f+3     :     0.005514
      f-3     :     0.007863
 63 C s       :     2.783382  s :     2.783382
      pz      :     1.018604  p :     3.016626
      px      :     0.971658
      py      :     1.026365
      dz2     :     0.104405  d :     0.401911
      dxz     :     0.050484
      dyz     :     0.055411
      dx2y2   :     0.080284
      dxy     :     0.111327
      f0      :     0.004359  f :     0.040997
      f+1     :     0.003128
      f-1     :     0.005638
      f+2     :     0.006698
      f-2     :     0.007156
      f+3     :     0.008458
      f-3     :     0.005560
 64 C s       :     2.752018  s :     2.752018
      pz      :     1.012684  p :     3.033477
      px      :     0.997281
      py      :     1.023513
      dz2     :     0.054874  d :     0.435313
      dxz     :     0.104283
      dyz     :     0.086802
      dx2y2   :     0.087074
      dxy     :     0.102279
      f0      :     0.003405  f :     0.047647
      f+1     :     0.005459
      f-1     :     0.009464
      f+2     :     0.004517
      f-2     :     0.006788
      f+3     :     0.010399
      f-3     :     0.007615
 65 H s       :     0.816510  s :     0.816510
      pz      :     0.032815  p :     0.059009
      px      :     0.013048
      py      :     0.013146
 66 H s       :     0.818533  s :     0.818533
      pz      :     0.018950  p :     0.053002
      px      :     0.011347
      py      :     0.022705
 67 H s       :     0.818960  s :     0.818960
      pz      :     0.018853  p :     0.062467
      px      :     0.023849
      py      :     0.019765
 68 H s       :     0.826946  s :     0.826946
      pz      :     0.028844  p :     0.056096
      px      :     0.014848
      py      :     0.012404
 69 H s       :     0.820272  s :     0.820272
      pz      :     0.026426  p :     0.055584
      px      :     0.017960
      py      :     0.011198
 70 H s       :     0.825405  s :     0.825405
      pz      :     0.022415  p :     0.059410
      px      :     0.012085
      py      :     0.024910
 71 H s       :     0.821361  s :     0.821361
      pz      :     0.031619  p :     0.054616
      px      :     0.011874
      py      :     0.011123
 72 H s       :     0.820698  s :     0.820698
      pz      :     0.014345  p :     0.056860
      px      :     0.018811
      py      :     0.023704
 73 H s       :     0.811163  s :     0.811163
      pz      :     0.022993  p :     0.060883
      px      :     0.016967
      py      :     0.020924
 74 H s       :     0.817731  s :     0.817731
      pz      :     0.024844  p :     0.058482
      px      :     0.020502
      py      :     0.013137
 75 C s       :     2.768275  s :     2.768275
      pz      :     1.011926  p :     3.035006
      px      :     1.023759
      py      :     0.999322
      dz2     :     0.094379  d :     0.413151
      dxz     :     0.055573
      dyz     :     0.052856
      dx2y2   :     0.102463
      dxy     :     0.107880
      f0      :     0.006050  f :     0.041106
      f+1     :     0.002620
      f-1     :     0.003322
      f+2     :     0.005737
      f-2     :     0.006604
      f+3     :     0.009482
      f-3     :     0.007290
 76 C s       :     2.786699  s :     2.786699
      pz      :     1.031241  p :     3.019353
      px      :     1.003463
      py      :     0.984649
      dz2     :     0.063214  d :     0.383870
      dxz     :     0.077775
      dyz     :     0.057436
      dx2y2   :     0.088035
      dxy     :     0.097410
      f0      :     0.003936  f :     0.037073
      f+1     :     0.004288
      f-1     :     0.003256
      f+2     :     0.005240
      f-2     :     0.004368
      f+3     :     0.008483
      f-3     :     0.007502
 77 C s       :     2.771278  s :     2.771278
      pz      :     1.015112  p :     3.032831
      px      :     1.009195
      py      :     1.008524
      dz2     :     0.045984  d :     0.408336
      dxz     :     0.063680
      dyz     :     0.098577
      dx2y2   :     0.101177
      dxy     :     0.098917
      f0      :     0.004440  f :     0.042207
      f+1     :     0.003526
      f-1     :     0.004942
      f+2     :     0.004981
      f-2     :     0.004776
      f+3     :     0.007583
      f-3     :     0.011957
 78 C s       :     2.791240  s :     2.791240
      pz      :     1.012099  p :     3.024445
      px      :     1.009291
      py      :     1.003055
      dz2     :     0.054852  d :     0.378481
      dxz     :     0.073522
      dyz     :     0.071485
      dx2y2   :     0.085927
      dxy     :     0.092694
      f0      :     0.004303  f :     0.039319
      f+1     :     0.004292
      f-1     :     0.004555
      f+2     :     0.004474
      f-2     :     0.005050
      f+3     :     0.007096
      f-3     :     0.009550
 79 C s       :     2.788616  s :     2.788616
      pz      :     1.010541  p :     3.014168
      px      :     1.019721
      py      :     0.983907
      dz2     :     0.041601  d :     0.412569
      dxz     :     0.070536
      dyz     :     0.111666
      dx2y2   :     0.091214
      dxy     :     0.097553
      f0      :     0.003147  f :     0.041072
      f+1     :     0.005610
      f-1     :     0.004294
      f+2     :     0.004902
      f-2     :     0.005486
      f+3     :     0.010283
      f-3     :     0.007351
 80 H s       :     0.816661  s :     0.816661
      pz      :     0.030602  p :     0.052736
      px      :     0.011607
      py      :     0.010527
 81 H s       :     0.819623  s :     0.819623
      pz      :     0.017839  p :     0.065507
      px      :     0.028691
      py      :     0.018977
 82 H s       :     0.820683  s :     0.820683
      pz      :     0.033017  p :     0.064172
      px      :     0.017382
      py      :     0.013774
 83 H s       :     0.824335  s :     0.824335
      pz      :     0.015861  p :     0.051489
      px      :     0.014636
      py      :     0.020991
 84 H s       :     0.815305  s :     0.815305
      pz      :     0.029180  p :     0.062888
      px      :     0.014835
      py      :     0.018873
 85 H s       :     0.819577  s :     0.819577
      pz      :     0.024433  p :     0.053462
      px      :     0.012874
      py      :     0.016155
 86 H s       :     0.815880  s :     0.815880
      pz      :     0.029399  p :     0.057626
      px      :     0.013810
      py      :     0.014417
 87 H s       :     0.810363  s :     0.810363
      pz      :     0.025695  p :     0.058040
      px      :     0.019977
      py      :     0.012368
 88 H s       :     0.828732  s :     0.828732
      pz      :     0.020735  p :     0.049883
      px      :     0.009220
      py      :     0.019928
 89 H s       :     0.825595  s :     0.825595
      pz      :     0.025450  p :     0.054254
      px      :     0.012612
      py      :     0.016191


                      *****************************
                      * 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      6.1697     6.0000    -0.1697     3.8906     3.8906     0.0000
  1 C      6.0732     6.0000    -0.0732     3.8851     3.8851     0.0000
  2 C      6.2031     6.0000    -0.2031     3.8955     3.8955     0.0000
  3 C      6.1467     6.0000    -0.1467     3.8922     3.8922     0.0000
  4 C      6.2070     6.0000    -0.2070     3.8892     3.8892     0.0000
  5 H      0.9150     1.0000     0.0850     0.9757     0.9757     0.0000
  6 H      0.9436     1.0000     0.0564     0.9888     0.9888     0.0000
  7 H      0.9541     1.0000     0.0459     0.9973     0.9973     0.0000
  8 H      0.9079     1.0000     0.0921     0.9787     0.9787     0.0000
  9 H      0.9053     1.0000     0.0947     0.9756     0.9756    -0.0000
 10 H      0.9262     1.0000     0.0738     0.9708     0.9708    -0.0000
 11 H      0.9105     1.0000     0.0895     0.9730     0.9730     0.0000
 12 H      0.9101     1.0000     0.0899     0.9761     0.9761     0.0000
 13 H      0.9079     1.0000     0.0921     0.9723     0.9723     0.0000
 14 H      0.9229     1.0000     0.0771     0.9722     0.9722     0.0000
 15 C      6.1463     6.0000    -0.1463     3.8959     3.8959     0.0000
 16 C      6.1458     6.0000    -0.1458     3.9047     3.9047     0.0000
 17 C      6.1748     6.0000    -0.1748     3.8615     3.8615    -0.0000
 18 C      6.1439     6.0000    -0.1439     3.9024     3.9024    -0.0000
 19 C      6.1457     6.0000    -0.1457     3.9194     3.9194     0.0000
 20 H      0.9177     1.0000     0.0823     0.9741     0.9741    -0.0000
 21 H      0.9450     1.0000     0.0550     0.9850     0.9850     0.0000
 22 H      0.9208     1.0000     0.0792     0.9691     0.9691     0.0000
 23 H      0.9129     1.0000     0.0871     0.9762     0.9762    -0.0000
 24 H      0.9350     1.0000     0.0650     0.9747     0.9747     0.0000
 25 H      0.9152     1.0000     0.0848     0.9737     0.9737    -0.0000
 26 H      0.9536     1.0000     0.0464     0.9925     0.9925    -0.0000
 27 H      0.9043     1.0000     0.0957     0.9768     0.9768    -0.0000
 28 H      0.9175     1.0000     0.0825     0.9646     0.9646     0.0000
 29 H      0.9210     1.0000     0.0790     0.9764     0.9764     0.0000
 30 C      6.1643     6.0000    -0.1643     3.9088     3.9088     0.0000
 31 C      6.1529     6.0000    -0.1529     3.8706     3.8706     0.0000
 32 C      6.2063     6.0000    -0.2063     3.8859     3.8859     0.0000
 33 C      6.1304     6.0000    -0.1304     3.8947     3.8947    -0.0000
 34 C      6.1523     6.0000    -0.1523     3.9019     3.9019     0.0000
 35 H      0.9240     1.0000     0.0760     0.9735     0.9735     0.0000
 36 H      0.9183     1.0000     0.0817     0.9772     0.9772     0.0000
 37 H      0.9095     1.0000     0.0905     0.9739     0.9739     0.0000
 38 H      0.9265     1.0000     0.0735     0.9755     0.9755     0.0000
 39 H      0.9188     1.0000     0.0812     0.9753     0.9753    -0.0000
 40 H      0.9164     1.0000     0.0836     0.9697     0.9697    -0.0000
 41 H      0.9160     1.0000     0.0840     0.9778     0.9778    -0.0000
 42 H      0.9235     1.0000     0.0765     0.9755     0.9755    -0.0000
 43 H      0.9176     1.0000     0.0824     0.9770     0.9770    -0.0000
 44 H      0.9206     1.0000     0.0794     0.9787     0.9787    -0.0000
 45 C      6.1607     6.0000    -0.1607     3.8833     3.8833    -0.0000
 46 C      6.1579     6.0000    -0.1579     3.9042     3.9042    -0.0000
 47 C      6.1126     6.0000    -0.1126     3.8802     3.8802     0.0000
 48 C      6.1921     6.0000    -0.1921     3.8917     3.8917    -0.0000
 49 C      6.1675     6.0000    -0.1675     3.8640     3.8640    -0.0000
 50 H      0.9139     1.0000     0.0861     0.9756     0.9756    -0.0000
 51 H      0.9259     1.0000     0.0741     0.9774     0.9774    -0.0000
 52 H      0.9110     1.0000     0.0890     0.9736     0.9736    -0.0000
 53 H      0.9323     1.0000     0.0677     0.9766     0.9766    -0.0000
 54 H      0.9229     1.0000     0.0771     0.9785     0.9785     0.0000
 55 H      0.9148     1.0000     0.0852     0.9752     0.9752    -0.0000
 56 H      0.9131     1.0000     0.0869     0.9782     0.9782    -0.0000
 57 H      0.9135     1.0000     0.0865     0.9743     0.9743    -0.0000
 58 H      0.9337     1.0000     0.0663     0.9889     0.9889    -0.0000
 59 H      0.9213     1.0000     0.0787     0.9733     0.9733    -0.0000
 60 C      6.1517     6.0000    -0.1517     3.8957     3.8957    -0.0000
 61 C      6.1728     6.0000    -0.1728     3.8774     3.8774    -0.0000
 62 C      6.1439     6.0000    -0.1439     3.8587     3.8587     0.0000
 63 C      6.2213     6.0000    -0.2213     3.8995     3.8995    -0.0000
 64 C      6.1127     6.0000    -0.1127     3.8890     3.8890     0.0000
 65 H      0.9255     1.0000     0.0745     0.9814     0.9814     0.0000
 66 H      0.9130     1.0000     0.0870     0.9717     0.9717    -0.0000
 67 H      0.9153     1.0000     0.0847     0.9769     0.9769    -0.0000
 68 H      0.9313     1.0000     0.0687     0.9768     0.9768     0.0000
 69 H      0.9058     1.0000     0.0942     0.9785     0.9785     0.0000
 70 H      0.9344     1.0000     0.0656     0.9908     0.9908    -0.0000
 71 H      0.9082     1.0000     0.0918     0.9714     0.9714     0.0000
 72 H      0.9192     1.0000     0.0808     0.9755     0.9755     0.0000
 73 H      0.9292     1.0000     0.0708     0.9819     0.9819     0.0000
 74 H      0.9126     1.0000     0.0874     0.9719     0.9719     0.0000
 75 C      6.1035     6.0000    -0.1035     3.8572     3.8572    -0.0000
 76 C      6.1703     6.0000    -0.1703     3.9040     3.9040     0.0000
 77 C      6.1565     6.0000    -0.1565     3.9210     3.9210    -0.0000
 78 C      6.1337     6.0000    -0.1337     3.8875     3.8875    -0.0000
 79 C      6.2276     6.0000    -0.2276     3.8938     3.8938    -0.0000
 80 H      0.9203     1.0000     0.0797     0.9732     0.9732    -0.0000
 81 H      0.9583     1.0000     0.0417     1.0098     1.0098    -0.0000
 82 H      0.9252     1.0000     0.0748     0.9892     0.9892     0.0000
 83 H      0.9181     1.0000     0.0819     0.9788     0.9788     0.0000
 84 H      0.9245     1.0000     0.0755     0.9844     0.9844    -0.0000
 85 H      0.9114     1.0000     0.0886     0.9708     0.9708    -0.0000
 86 H      0.9028     1.0000     0.0972     0.9733     0.9733     0.0000
 87 H      0.9242     1.0000     0.0758     0.9832     0.9832    -0.0000
 88 H      0.9177     1.0000     0.0823     0.9685     0.9685    -0.0000
 89 H      0.9154     1.0000     0.0846     0.9689     0.9689     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9690 B(  0-C ,  4-C ) :   0.9648 B(  0-C ,  5-H ) :   0.9905 
B(  0-C ,  6-H ) :   0.9938 B(  1-C ,  2-C ) :   0.9613 B(  1-C ,  7-H ) :   1.0028 
B(  1-C ,  8-H ) :   0.9902 B(  2-C ,  3-C ) :   0.9763 B(  2-C ,  9-H ) :   0.9938 
B(  2-C , 10-H ) :   0.9972 B(  3-C ,  4-C ) :   0.9730 B(  3-C , 11-H ) :   0.9849 
B(  3-C , 12-H ) :   0.9881 B(  4-C , 13-H ) :   0.9950 B(  4-C , 14-H ) :   0.9954 
B( 15-C , 16-C ) :   0.9788 B( 15-C , 19-C ) :   0.9732 B( 15-C , 20-H ) :   0.9877 
B( 15-C , 21-H ) :   0.9990 B( 16-C , 17-C ) :   0.9556 B( 16-C , 22-H ) :   1.0008 
B( 16-C , 23-H ) :   0.9928 B( 17-C , 18-C ) :   0.9636 B( 17-C , 24-H ) :   0.9933 
B( 17-C , 25-H ) :   0.9908 B( 18-C , 19-C ) :   0.9815 B( 18-C , 26-H ) :   1.0112 
B( 18-C , 27-H ) :   0.9835 B( 19-C , 28-H ) :   0.9940 B( 19-C , 29-H ) :   0.9887 
B( 30-C , 31-C ) :   0.9751 B( 30-C , 34-C ) :   0.9786 B( 30-C , 35-H ) :   0.9962 
B( 30-C , 36-H ) :   0.9923 B( 31-C , 32-C ) :   0.9630 B( 31-C , 37-H ) :   0.9789 
B( 31-C , 38-H ) :   0.9939 B( 32-C , 33-C ) :   0.9623 B( 32-C , 39-H ) :   0.9926 
B( 32-C , 40-H ) :   0.9944 B( 33-C , 34-C ) :   0.9804 B( 33-C , 41-H ) :   0.9931 
B( 33-C , 42-H ) :   0.9939 B( 34-C , 43-H ) :   0.9867 B( 34-C , 44-H ) :   0.9899 
B( 45-C , 46-C ) :   0.9651 B( 45-C , 49-C ) :   0.9617 B( 45-C , 50-H ) :   0.9914 
B( 45-C , 51-H ) :   0.9966 B( 46-C , 47-C ) :   0.9755 B( 46-C , 52-H ) :   0.9919 
B( 46-C , 53-H ) :   1.0024 B( 47-C , 48-C ) :   0.9632 B( 47-C , 54-H ) :   0.9856 
B( 47-C , 55-H ) :   0.9937 B( 48-C , 49-C ) :   0.9600 B( 48-C , 56-H ) :   0.9943 
B( 48-C , 57-H ) :   0.9903 B( 49-C , 58-H ) :   0.9994 B( 49-C , 59-H ) :   0.9894 
B( 60-C , 61-C ) :   0.9616 B( 60-C , 64-C ) :   0.9845 B( 60-C , 65-H ) :   0.9901 
B( 60-C , 66-H ) :   0.9877 B( 61-C , 62-C ) :   0.9570 B( 61-C , 67-H ) :   0.9951 
B( 61-C , 68-H ) :   0.9988 B( 62-C , 63-C ) :   0.9670 B( 62-C , 69-H ) :   0.9816 
B( 62-C , 70-H ) :   0.9902 B( 63-C , 64-C ) :   0.9667 B( 63-C , 71-H ) :   0.9901 
B( 63-C , 72-H ) :   0.9923 B( 64-C , 73-H ) :   0.9965 B( 64-C , 74-H ) :   0.9857 
B( 75-C , 76-C ) :   0.9679 B( 75-C , 79-C ) :   0.9629 B( 75-C , 80-H ) :   0.9874 
B( 75-C , 81-H ) :   0.9952 B( 76-C , 77-C ) :   0.9742 B( 76-C , 82-H ) :   0.9990 
B( 76-C , 83-H ) :   0.9852 B( 77-C , 78-C ) :   0.9909 B( 77-C , 84-H ) :   0.9952 
B( 77-C , 85-H ) :   0.9820 B( 78-C , 79-C ) :   0.9615 B( 78-C , 86-H ) :   0.9816 
B( 78-C , 87-H ) :   0.9963 B( 79-C , 88-H ) :   0.9936 B( 79-C , 89-H ) :   0.9970 


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

Total SCF time: 0 days 0 hours 3 min 48 sec 

Total time                  ....     228.341 sec
Sum of individual times     ....     224.504 sec  ( 98.3%)

Fock matrix formation       ....     210.939 sec  ( 92.4%)
  Split-RI-J                ....      19.509 sec  (  9.2% of F)
  Chain of spheres X        ....     190.519 sec  ( 90.3% of F)
Diagonalization             ....       2.088 sec  (  0.9%)
Density matrix formation    ....       0.317 sec  (  0.1%)
Population analysis         ....       0.522 sec  (  0.2%)
Initial guess               ....       1.935 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.730 sec  (  0.8%)
SOSCF solution              ....       1.913 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 283.5 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 (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.874 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 (    1.652 sec)
  Aux angular momentum 1               ... done (    2.612 sec)
  Aux angular momentum 2               ... done (    2.722 sec)
  Aux angular momentum 3               ... done (    1.803 sec)
  Aux angular momentum 4               ... done (    0.748 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.865 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.771 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.453 sec

  Phase 2 completed in     7.844 sec
RI-Integral transformation completed in    17.717 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

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

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1256.428 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064801330 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                  ...    24150
Total number of batches                      ...      424
Average number of points per batch           ...       56
Average number of grid points per atom       ...      268

Memory available               ... 4110.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6450e-01 (   8.9 sec)
     CP-SCF ITERATION   1:   3.5018e-02 (   8.8 sec)
     CP-SCF ITERATION   2:   7.7963e-03 (   8.9 sec)
     CP-SCF ITERATION   3:   1.5288e-03 (   9.0 sec)
     CP-SCF ITERATION   4:   4.5812e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   9.5854e-05 (   8.9 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   404739
Total number of batches                      ...     6371
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4497
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 :   -0.176428
   1 C :   -0.081889
   2 C :   -0.210448
   3 C :   -0.155023
   4 C :   -0.214891
   5 H :    0.089120
   6 H :    0.059950
   7 H :    0.049692
   8 H :    0.096271
   9 H :    0.098577
  10 H :    0.077639
  11 H :    0.093148
  12 H :    0.093873
  13 H :    0.095993
  14 H :    0.081110
  15 C :   -0.154601
  16 C :   -0.153763
  17 C :   -0.183303
  18 C :   -0.150360
  19 C :   -0.154965
  20 H :    0.086158
  21 H :    0.059278
  22 H :    0.083100
  23 H :    0.091116
  24 H :    0.069293
  25 H :    0.088796
  26 H :    0.050131
  27 H :    0.099611
  28 H :    0.086616
  29 H :    0.083114
  30 C :   -0.172235
  31 C :   -0.160944
  32 C :   -0.214380
  33 C :   -0.138094
  34 C :   -0.160211
  35 H :    0.079888
  36 H :    0.085551
  37 H :    0.094512
  38 H :    0.077580
  39 H :    0.085193
  40 H :    0.087606
  41 H :    0.087978
  42 H :    0.080385
  43 H :    0.086127
  44 H :    0.083267
  45 C :   -0.168384
  46 C :   -0.165163
  47 C :   -0.121140
  48 C :   -0.198845
  49 C :   -0.174781
  50 H :    0.089864
  51 H :    0.077888
  52 H :    0.092793
  53 H :    0.071458
  54 H :    0.080875
  55 H :    0.089194
  56 H :    0.090677
  57 H :    0.090233
  58 H :    0.070085
  59 H :    0.082482
  60 C :   -0.160002
  61 C :   -0.181437
  62 C :   -0.150541
  63 C :   -0.228979
  64 C :   -0.120545
  65 H :    0.078539
  66 H :    0.091063
  67 H :    0.088843
  68 H :    0.072774
  69 H :    0.098046
  70 H :    0.069079
  71 H :    0.095622
  72 H :    0.084593
  73 H :    0.074906
  74 H :    0.091292
  75 C :   -0.110638
  76 C :   -0.177732
  77 C :   -0.163907
  78 C :   -0.141101
  79 C :   -0.235692
  80 H :    0.083560
  81 H :    0.045209
  82 H :    0.078162
  83 H :    0.085726
  84 H :    0.079468
  85 H :    0.092483
  86 H :    0.100885
  87 H :    0.079593
  88 H :    0.085941
  89 H :    0.088416
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240775
   1 C :   -0.237935
   2 C :   -0.247289
   3 C :   -0.242430
   4 C :   -0.260921
   5 H :    0.131043
   6 H :    0.118810
   7 H :    0.118219
   8 H :    0.118314
   9 H :    0.115002
  10 H :    0.134811
  11 H :    0.126535
  12 H :    0.126444
  13 H :    0.113215
  14 H :    0.129998
  15 C :   -0.257826
  16 C :   -0.241622
  17 C :   -0.248237
  18 C :   -0.237594
  19 C :   -0.235771
  20 H :    0.118134
  21 H :    0.128637
  22 H :    0.124968
  23 H :    0.115739
  24 H :    0.123804
  25 H :    0.120963
  26 H :    0.121291
  27 H :    0.115983
  28 H :    0.127254
  29 H :    0.122467
  30 C :   -0.252697
  31 C :   -0.256009
  32 C :   -0.252932
  33 C :   -0.270921
  34 C :   -0.237239
  35 H :    0.120701
  36 H :    0.118911
  37 H :    0.124199
  38 H :    0.131388
  39 H :    0.127261
  40 H :    0.134853
  41 H :    0.127512
  42 H :    0.128124
  43 H :    0.124313
  44 H :    0.130134
  45 C :   -0.241145
  46 C :   -0.248728
  47 C :   -0.253654
  48 C :   -0.226525
  49 C :   -0.237297
  50 H :    0.119863
  51 H :    0.119425
  52 H :    0.115511
  53 H :    0.125886
  54 H :    0.132112
  55 H :    0.129733
  56 H :    0.106833
  57 H :    0.123132
  58 H :    0.108161
  59 H :    0.126177
  60 C :   -0.245079
  61 C :   -0.260014
  62 C :   -0.222971
  63 C :   -0.246608
  64 C :   -0.270861
  65 H :    0.126122
  66 H :    0.130166
  67 H :    0.120263
  68 H :    0.118679
  69 H :    0.126072
  70 H :    0.116967
  71 H :    0.125783
  72 H :    0.124171
  73 H :    0.129484
  74 H :    0.125427
  75 C :   -0.260433
  76 C :   -0.231018
  77 C :   -0.257479
  78 C :   -0.237192
  79 C :   -0.260280
  80 H :    0.132231
  81 H :    0.116559
  82 H :    0.116861
  83 H :    0.126013
  84 H :    0.123510
  85 H :    0.128712
  86 H :    0.128310
  87 H :    0.133255
  88 H :    0.123142
  89 H :    0.121895

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768232  s :     2.768232
      pz      :     1.008092  p :     2.998073
      px      :     1.001371
      py      :     0.988610
      dz2     :     0.103818  d :     0.426788
      dxz     :     0.070230
      dyz     :     0.051410
      dx2y2   :     0.096601
      dxy     :     0.104731
      f0      :     0.006859  f :     0.047682
      f+1     :     0.006270
      f-1     :     0.002357
      f+2     :     0.007026
      f-2     :     0.008878
      f+3     :     0.008475
      f-3     :     0.007818
  1 C s       :     2.758705  s :     2.758705
      pz      :     1.016923  p :     3.008637
      px      :     0.999677
      py      :     0.992037
      dz2     :     0.071867  d :     0.422011
      dxz     :     0.074062
      dyz     :     0.090818
      dx2y2   :     0.089903
      dxy     :     0.095361
      f0      :     0.004650  f :     0.048582
      f+1     :     0.004136
      f-1     :     0.009719
      f+2     :     0.005619
      f-2     :     0.007209
      f+3     :     0.007167
      f-3     :     0.010082
  2 C s       :     2.778907  s :     2.778907
      pz      :     0.997110  p :     2.986605
      px      :     0.990181
      py      :     0.999313
      dz2     :     0.091513  d :     0.435152
      dxz     :     0.091995
      dyz     :     0.041584
      dx2y2   :     0.124504
      dxy     :     0.085557
      f0      :     0.004457  f :     0.046626
      f+1     :     0.008224
      f-1     :     0.004189
      f+2     :     0.007294
      f-2     :     0.005570
      f+3     :     0.007385
      f-3     :     0.009506
  3 C s       :     2.784389  s :     2.784389
      pz      :     1.008630  p :     2.994297
      px      :     0.987343
      py      :     0.998324
      dz2     :     0.055568  d :     0.418672
      dxz     :     0.094053
      dyz     :     0.071771
      dx2y2   :     0.095835
      dxy     :     0.101445
      f0      :     0.005089  f :     0.045072
      f+1     :     0.004567
      f-1     :     0.004023
      f+2     :     0.006605
      f-2     :     0.005808
      f+3     :     0.011224
      f-3     :     0.007756
  4 C s       :     2.763696  s :     2.763696
      pz      :     1.007627  p :     3.004825
      px      :     1.001897
      py      :     0.995302
      dz2     :     0.060297  d :     0.444175
      dxz     :     0.077512
      dyz     :     0.103227
      dx2y2   :     0.108546
      dxy     :     0.094593
      f0      :     0.004241  f :     0.048225
      f+1     :     0.005622
      f-1     :     0.007563
      f+2     :     0.007186
      f-2     :     0.004920
      f+3     :     0.009573
      f-3     :     0.009119
  5 H s       :     0.809620  s :     0.809620
      pz      :     0.015513  p :     0.059337
      px      :     0.015649
      py      :     0.028175
  6 H s       :     0.813295  s :     0.813295
      pz      :     0.037517  p :     0.067895
      px      :     0.015401
      py      :     0.014976
  7 H s       :     0.810045  s :     0.810045
      pz      :     0.032634  p :     0.071736
      px      :     0.016293
      py      :     0.022808
  8 H s       :     0.813011  s :     0.813011
      pz      :     0.021345  p :     0.068675
      px      :     0.030535
      py      :     0.016796
  9 H s       :     0.817338  s :     0.817338
      pz      :     0.016623  p :     0.067661
      px      :     0.014330
      py      :     0.036707
 10 H s       :     0.812181  s :     0.812181
      pz      :     0.028020  p :     0.053007
      px      :     0.014019
      py      :     0.010968
 11 H s       :     0.816945  s :     0.816945
      pz      :     0.020268  p :     0.056519
      px      :     0.018933
      py      :     0.017319
 12 H s       :     0.812023  s :     0.812023
      pz      :     0.032476  p :     0.061533
      px      :     0.016183
      py      :     0.012874
 13 H s       :     0.815116  s :     0.815116
      pz      :     0.022651  p :     0.071669
      px      :     0.030921
      py      :     0.018098
 14 H s       :     0.812261  s :     0.812261
      pz      :     0.026394  p :     0.057741
      px      :     0.012153
      py      :     0.019194
 15 C s       :     2.762299  s :     2.762299
      pz      :     0.998625  p :     3.001728
      px      :     1.004953
      py      :     0.998149
      dz2     :     0.092111  d :     0.443370
      dxz     :     0.094754
      dyz     :     0.082815
      dx2y2   :     0.072369
      dxy     :     0.101321
      f0      :     0.004590  f :     0.050429
      f+1     :     0.009968
      f-1     :     0.007133
      f+2     :     0.008493
      f-2     :     0.006875
      f+3     :     0.009040
      f-3     :     0.004331
 16 C s       :     2.749339  s :     2.749339
      pz      :     0.999561  p :     2.998520
      px      :     0.991114
      py      :     1.007845
      dz2     :     0.092757  d :     0.443986
      dxz     :     0.094155
      dyz     :     0.092025
      dx2y2   :     0.064359
      dxy     :     0.100689
      f0      :     0.010225  f :     0.049776
      f+1     :     0.007199
      f-1     :     0.004985
      f+2     :     0.008418
      f-2     :     0.007058
      f+3     :     0.005361
      f-3     :     0.006531
 17 C s       :     2.750610  s :     2.750610
      pz      :     0.997947  p :     3.005180
      px      :     1.002217
      py      :     1.005015
      dz2     :     0.098099  d :     0.442285
      dxz     :     0.115267
      dyz     :     0.046967
      dx2y2   :     0.105283
      dxy     :     0.076668
      f0      :     0.006598  f :     0.050162
      f+1     :     0.008176
      f-1     :     0.006803
      f+2     :     0.005014
      f-2     :     0.009234
      f+3     :     0.007779
      f-3     :     0.006558
 18 C s       :     2.757665  s :     2.757665
      pz      :     0.994510  p :     3.009470
      px      :     1.004922
      py      :     1.010039
      dz2     :     0.076901  d :     0.422839
      dxz     :     0.066041
      dyz     :     0.106600
      dx2y2   :     0.090944
      dxy     :     0.082352
      f0      :     0.006186  f :     0.047620
      f+1     :     0.006681
      f-1     :     0.006642
      f+2     :     0.008781
      f-2     :     0.006489
      f+3     :     0.006053
      f-3     :     0.006787
 19 C s       :     2.774025  s :     2.774025
      pz      :     0.991429  p :     2.988625
      px      :     1.007238
      py      :     0.989958
      dz2     :     0.089181  d :     0.425452
      dxz     :     0.107403
      dyz     :     0.075079
      dx2y2   :     0.105263
      dxy     :     0.048525
      f0      :     0.009120  f :     0.047670
      f+1     :     0.006831
      f-1     :     0.005794
      f+2     :     0.006352
      f-2     :     0.008490
      f+3     :     0.004188
      f-3     :     0.006894
 20 H s       :     0.816356  s :     0.816356
      pz      :     0.031055  p :     0.065510
      px      :     0.015634
      py      :     0.018821
 21 H s       :     0.814151  s :     0.814151
      pz      :     0.012302  p :     0.057212
      px      :     0.019001
      py      :     0.025910
 22 H s       :     0.809550  s :     0.809550
      pz      :     0.017139  p :     0.065482
      px      :     0.027893
      py      :     0.020450
 23 H s       :     0.811723  s :     0.811723
      pz      :     0.019650  p :     0.072537
      px      :     0.020265
      py      :     0.032623
 24 H s       :     0.807369  s :     0.807369
      pz      :     0.031489  p :     0.068827
      px      :     0.021361
      py      :     0.015978
 25 H s       :     0.811762  s :     0.811762
      pz      :     0.015333  p :     0.067275
      px      :     0.015855
      py      :     0.036087
 26 H s       :     0.805922  s :     0.805922
      pz      :     0.027389  p :     0.072787
      px      :     0.016821
      py      :     0.028577
 27 H s       :     0.816432  s :     0.816432
      pz      :     0.016188  p :     0.067585
      px      :     0.033047
      py      :     0.018350
 28 H s       :     0.813866  s :     0.813866
      pz      :     0.013334  p :     0.058880
      px      :     0.012051
      py      :     0.033495
 29 H s       :     0.812997  s :     0.812997
      pz      :     0.020816  p :     0.064537
      px      :     0.028842
      py      :     0.014880
 30 C s       :     2.764147  s :     2.764147
      pz      :     1.006369  p :     2.995876
      px      :     1.008078
      py      :     0.981430
      dz2     :     0.094792  d :     0.444641
      dxz     :     0.100885
      dyz     :     0.112058
      dx2y2   :     0.059432
      dxy     :     0.077474
      f0      :     0.008278  f :     0.048033
      f+1     :     0.007802
      f-1     :     0.010865
      f+2     :     0.005271
      f-2     :     0.006323
      f+3     :     0.005251
      f-3     :     0.004244
 31 C s       :     2.769341  s :     2.769341
      pz      :     1.023268  p :     3.007954
      px      :     0.996022
      py      :     0.988664
      dz2     :     0.102273  d :     0.428876
      dxz     :     0.090551
      dyz     :     0.083063
      dx2y2   :     0.089053
      dxy     :     0.063937
      f0      :     0.008696  f :     0.049838
      f+1     :     0.009598
      f-1     :     0.011445
      f+2     :     0.004395
      f-2     :     0.004579
      f+3     :     0.006954
      f-3     :     0.004171
 32 C s       :     2.773537  s :     2.773537
      pz      :     0.998203  p :     2.982226
      px      :     0.990367
      py      :     0.993656
      dz2     :     0.075514  d :     0.447449
      dxz     :     0.099155
      dyz     :     0.110467
      dx2y2   :     0.068580
      dxy     :     0.093732
      f0      :     0.009116  f :     0.049720
      f+1     :     0.005495
      f-1     :     0.007663
      f+2     :     0.006012
      f-2     :     0.008444
      f+3     :     0.004705
      f-3     :     0.008286
 33 C s       :     2.752360  s :     2.752360
      pz      :     1.014425  p :     3.002826
      px      :     0.999226
      py      :     0.989175
      dz2     :     0.121691  d :     0.462142
      dxz     :     0.090366
      dyz     :     0.091409
      dx2y2   :     0.120178
      dxy     :     0.038498
      f0      :     0.009797  f :     0.053593
      f+1     :     0.008491
      f-1     :     0.008477
      f+2     :     0.007232
      f-2     :     0.010696
      f+3     :     0.004130
      f-3     :     0.004769
 34 C s       :     2.780419  s :     2.780419
      pz      :     0.994206  p :     2.986221
      px      :     1.004558
      py      :     0.987458
      dz2     :     0.100001  d :     0.423644
      dxz     :     0.087531
      dyz     :     0.068723
      dx2y2   :     0.065167
      dxy     :     0.102220
      f0      :     0.007282  f :     0.046956
      f+1     :     0.007426
      f-1     :     0.007029
      f+2     :     0.008168
      f-2     :     0.005181
      f+3     :     0.004822
      f-3     :     0.007047
 35 H s       :     0.811169  s :     0.811169
      pz      :     0.018195  p :     0.068130
      px      :     0.024036
      py      :     0.025899
 36 H s       :     0.816256  s :     0.816256
      pz      :     0.018052  p :     0.064833
      px      :     0.031604
      py      :     0.015177
 37 H s       :     0.812066  s :     0.812066
      pz      :     0.016125  p :     0.063735
      px      :     0.034745
      py      :     0.012865
 38 H s       :     0.806589  s :     0.806589
      pz      :     0.014534  p :     0.062023
      px      :     0.017927
      py      :     0.029562
 39 H s       :     0.811316  s :     0.811316
      pz      :     0.022646  p :     0.061422
      px      :     0.018150
      py      :     0.020626
 40 H s       :     0.810105  s :     0.810105
      pz      :     0.015227  p :     0.055043
      px      :     0.024424
      py      :     0.015392
 41 H s       :     0.810118  s :     0.810118
      pz      :     0.014049  p :     0.062370
      px      :     0.013600
      py      :     0.034721
 42 H s       :     0.807680  s :     0.807680
      pz      :     0.014623  p :     0.064196
      px      :     0.034490
      py      :     0.015083
 43 H s       :     0.813450  s :     0.813450
      pz      :     0.013247  p :     0.062236
      px      :     0.025314
      py      :     0.023675
 44 H s       :     0.812630  s :     0.812630
      pz      :     0.026326  p :     0.057236
      px      :     0.018815
      py      :     0.012095
 45 C s       :     2.772497  s :     2.772497
      pz      :     0.986671  p :     3.002908
      px      :     1.004892
      py      :     1.011345
      dz2     :     0.075917  d :     0.419466
      dxz     :     0.101144
      dyz     :     0.083909
      dx2y2   :     0.090233
      dxy     :     0.068264
      f0      :     0.007670  f :     0.046274
      f+1     :     0.007397
      f-1     :     0.005598
      f+2     :     0.005316
      f-2     :     0.007566
      f+3     :     0.005000
      f-3     :     0.007727
 46 C s       :     2.757314  s :     2.757314
      pz      :     0.990756  p :     3.001862
      px      :     0.995927
      py      :     1.015179
      dz2     :     0.107434  d :     0.439995
      dxz     :     0.097631
      dyz     :     0.085344
      dx2y2   :     0.080455
      dxy     :     0.069131
      f0      :     0.009318  f :     0.049557
      f+1     :     0.009417
      f-1     :     0.005292
      f+2     :     0.010484
      f-2     :     0.006072
      f+3     :     0.003120
      f-3     :     0.005853
 47 C s       :     2.763549  s :     2.763549
      pz      :     0.998810  p :     2.995711
      px      :     0.995639
      py      :     1.001262
      dz2     :     0.082213  d :     0.443659
      dxz     :     0.097009
      dyz     :     0.092035
      dx2y2   :     0.084038
      dxy     :     0.088364
      f0      :     0.006306  f :     0.050734
      f+1     :     0.010041
      f-1     :     0.005889
      f+2     :     0.008657
      f-2     :     0.006011
      f+3     :     0.009081
      f-3     :     0.004749
 48 C s       :     2.776799  s :     2.776799
      pz      :     0.982433  p :     3.009150
      px      :     0.999086
      py      :     1.027631
      dz2     :     0.088058  d :     0.397670
      dxz     :     0.099549
      dyz     :     0.058699
      dx2y2   :     0.082113
      dxy     :     0.069251
      f0      :     0.007421  f :     0.042906
      f+1     :     0.007215
      f-1     :     0.006170
      f+2     :     0.004523
      f-2     :     0.007078
      f+3     :     0.004446
      f-3     :     0.006054
 49 C s       :     2.783926  s :     2.783926
      pz      :     0.986025  p :     2.997489
      px      :     1.003758
      py      :     1.007706
      dz2     :     0.081391  d :     0.411591
      dxz     :     0.084509
      dyz     :     0.083621
      dx2y2   :     0.059744
      dxy     :     0.102326
      f0      :     0.006634  f :     0.044291
      f+1     :     0.007829
      f-1     :     0.004846
      f+2     :     0.007560
      f-2     :     0.005211
      f+3     :     0.007824
      f-3     :     0.004388
 50 H s       :     0.815876  s :     0.815876
      pz      :     0.016001  p :     0.064261
      px      :     0.013534
      py      :     0.034727
 51 H s       :     0.813820  s :     0.813820
      pz      :     0.026500  p :     0.066754
      px      :     0.017619
      py      :     0.022636
 52 H s       :     0.814736  s :     0.814736
      pz      :     0.016148  p :     0.069754
      px      :     0.033601
      py      :     0.020004
 53 H s       :     0.807220  s :     0.807220
      pz      :     0.018406  p :     0.066895
      px      :     0.015986
      py      :     0.032502
 54 H s       :     0.807106  s :     0.807106
      pz      :     0.014266  p :     0.060782
      px      :     0.017951
      py      :     0.028566
 55 H s       :     0.808222  s :     0.808222
      pz      :     0.026553  p :     0.062045
      px      :     0.012791
      py      :     0.022701
 56 H s       :     0.817442  s :     0.817442
      pz      :     0.018501  p :     0.075726
      px      :     0.018768
      py      :     0.038457
 57 H s       :     0.813798  s :     0.813798
      pz      :     0.018540  p :     0.063071
      px      :     0.026505
      py      :     0.018025
 58 H s       :     0.819534  s :     0.819534
      pz      :     0.026225  p :     0.072305
      px      :     0.018540
      py      :     0.027540
 59 H s       :     0.818317  s :     0.818317
      pz      :     0.011493  p :     0.055507
      px      :     0.018337
      py      :     0.025676
 60 C s       :     2.772360  s :     2.772360
      pz      :     0.997549  p :     2.990728
      px      :     0.996188
      py      :     0.996991
      dz2     :     0.073935  d :     0.432676
      dxz     :     0.067042
      dyz     :     0.082656
      dx2y2   :     0.106662
      dxy     :     0.102381
      f0      :     0.007890  f :     0.049316
      f+1     :     0.004439
      f-1     :     0.003260
      f+2     :     0.006331
      f-2     :     0.007677
      f+3     :     0.011227
      f-3     :     0.008493
 61 C s       :     2.771538  s :     2.771538
      pz      :     1.005079  p :     3.006985
      px      :     1.001191
      py      :     1.000715
      dz2     :     0.067339  d :     0.433545
      dxz     :     0.083179
      dyz     :     0.082446
      dx2y2   :     0.087570
      dxy     :     0.113011
      f0      :     0.004823  f :     0.047946
      f+1     :     0.004510
      f-1     :     0.007024
      f+2     :     0.003965
      f-2     :     0.009007
      f+3     :     0.008602
      f-3     :     0.010015
 62 C s       :     2.802918  s :     2.802918
      pz      :     1.015934  p :     3.004342
      px      :     0.976774
      py      :     1.011634
      dz2     :     0.051207  d :     0.375203
      dxz     :     0.077764
      dyz     :     0.082573
      dx2y2   :     0.093158
      dxy     :     0.070502
      f0      :     0.003285  f :     0.040508
      f+1     :     0.006493
      f-1     :     0.005434
      f+2     :     0.006269
      f-2     :     0.004091
      f+3     :     0.006340
      f-3     :     0.008595
 63 C s       :     2.781593  s :     2.781593
      pz      :     1.010920  p :     2.991121
      px      :     0.962869
      py      :     1.017332
      dz2     :     0.108990  d :     0.427135
      dxz     :     0.055883
      dyz     :     0.061186
      dx2y2   :     0.085607
      dxy     :     0.115469
      f0      :     0.005317  f :     0.046760
      f+1     :     0.003904
      f-1     :     0.006412
      f+2     :     0.007491
      f-2     :     0.007863
      f+3     :     0.009324
      f-3     :     0.006448
 64 C s       :     2.750198  s :     2.750198
      pz      :     1.004708  p :     3.006854
      px      :     0.988273
      py      :     1.013872
      dz2     :     0.060153  d :     0.460140
      dxz     :     0.108965
      dyz     :     0.092069
      dx2y2   :     0.092041
      dxy     :     0.106911
      f0      :     0.004198  f :     0.053669
      f+1     :     0.006303
      f-1     :     0.010195
      f+2     :     0.005538
      f-2     :     0.007765
      f+3     :     0.011141
      f-3     :     0.008528
 65 H s       :     0.809218  s :     0.809218
      pz      :     0.035615  p :     0.064660
      px      :     0.014421
      py      :     0.014623
 66 H s       :     0.811260  s :     0.811260
      pz      :     0.020831  p :     0.058574
      px      :     0.012781
      py      :     0.024961
 67 H s       :     0.811571  s :     0.811571
      pz      :     0.020582  p :     0.068166
      px      :     0.026049
      py      :     0.021536
 68 H s       :     0.819407  s :     0.819407
      pz      :     0.031502  p :     0.061914
      px      :     0.016506
      py      :     0.013907
 69 H s       :     0.812877  s :     0.812877
      pz      :     0.028743  p :     0.061050
      px      :     0.019738
      py      :     0.012570
 70 H s       :     0.817960  s :     0.817960
      pz      :     0.024378  p :     0.065073
      px      :     0.013479
      py      :     0.027216
 71 H s       :     0.814012  s :     0.814012
      pz      :     0.034408  p :     0.060205
      px      :     0.013305
      py      :     0.012492
 72 H s       :     0.813303  s :     0.813303
      pz      :     0.015826  p :     0.062527
      px      :     0.020718
      py      :     0.025983
 73 H s       :     0.803937  s :     0.803937
      pz      :     0.024995  p :     0.066580
      px      :     0.018709
      py      :     0.022875
 74 H s       :     0.810526  s :     0.810526
      pz      :     0.027049  p :     0.064047
      px      :     0.022467
      py      :     0.014532
 75 C s       :     2.766506  s :     2.766506
      pz      :     1.004366  p :     3.008299
      px      :     1.014383
      py      :     0.989550
      dz2     :     0.099566  d :     0.438587
      dxz     :     0.060895
      dyz     :     0.058348
      dx2y2   :     0.107192
      dxy     :     0.112585
      f0      :     0.006970  f :     0.047041
      f+1     :     0.003460
      f-1     :     0.004076
      f+2     :     0.006489
      f-2     :     0.007305
      f+3     :     0.010262
      f-3     :     0.008479
 76 C s       :     2.784982  s :     2.784982
      pz      :     1.023516  p :     2.993618
      px      :     0.994216
      py      :     0.975887
      dz2     :     0.068784  d :     0.409607
      dxz     :     0.082568
      dyz     :     0.062925
      dx2y2   :     0.093642
      dxy     :     0.101688
      f0      :     0.004741  f :     0.042811
      f+1     :     0.005163
      f-1     :     0.003970
      f+2     :     0.006096
      f-2     :     0.005068
      f+3     :     0.009383
      f-3     :     0.008389
 77 C s       :     2.769536  s :     2.769536
      pz      :     1.007840  p :     3.006314
      px      :     0.999098
      py      :     0.999376
      dz2     :     0.052051  d :     0.433554
      dxz     :     0.068555
      dyz     :     0.103279
      dx2y2   :     0.106074
      dxy     :     0.103596
      f0      :     0.005146  f :     0.048075
      f+1     :     0.004356
      f-1     :     0.005931
      f+2     :     0.005735
      f-2     :     0.005516
      f+3     :     0.008668
      f-3     :     0.012722
 78 C s       :     2.789521  s :     2.789521
      pz      :     1.004717  p :     2.998384
      px      :     1.000615
      py      :     0.993051
      dz2     :     0.060737  d :     0.404258
      dxz     :     0.078763
      dyz     :     0.076344
      dx2y2   :     0.090377
      dxy     :     0.098036
      f0      :     0.005069  f :     0.045028
      f+1     :     0.005187
      f-1     :     0.005428
      f+2     :     0.005144
      f-2     :     0.005861
      f+3     :     0.008060
      f-3     :     0.010280
 79 C s       :     2.786829  s :     2.786829
      pz      :     1.003587  p :     2.988784
      px      :     1.009584
      py      :     0.975614
      dz2     :     0.047523  d :     0.437766
      dxz     :     0.075367
      dyz     :     0.116257
      dx2y2   :     0.095724
      dxy     :     0.102896
      f0      :     0.003887  f :     0.046900
      f+1     :     0.006344
      f-1     :     0.005184
      f+2     :     0.005666
      f-2     :     0.006392
      f+3     :     0.011076
      f-3     :     0.008350
 80 H s       :     0.809363  s :     0.809363
      pz      :     0.033435  p :     0.058405
      px      :     0.013054
      py      :     0.011916
 81 H s       :     0.812294  s :     0.812294
      pz      :     0.019274  p :     0.071146
      px      :     0.031148
      py      :     0.020723
 82 H s       :     0.813316  s :     0.813316
      pz      :     0.035620  p :     0.069824
      px      :     0.019037
      py      :     0.015166
 83 H s       :     0.816954  s :     0.816954
      pz      :     0.017503  p :     0.057033
      px      :     0.016373
      py      :     0.023157
 84 H s       :     0.807970  s :     0.807970
      pz      :     0.031550  p :     0.068520
      px      :     0.016233
      py      :     0.020737
 85 H s       :     0.812307  s :     0.812307
      pz      :     0.026630  p :     0.058981
      px      :     0.014412
      py      :     0.017940
 86 H s       :     0.808649  s :     0.808649
      pz      :     0.031847  p :     0.063040
      px      :     0.015282
      py      :     0.015911
 87 H s       :     0.803125  s :     0.803125
      pz      :     0.027921  p :     0.063620
      px      :     0.021961
      py      :     0.013739
 88 H s       :     0.821338  s :     0.821338
      pz      :     0.022797  p :     0.055520
      px      :     0.010598
      py      :     0.022126
 89 H s       :     0.818169  s :     0.818169
      pz      :     0.027759  p :     0.059937
      px      :     0.014157
      py      :     0.018020


                      *****************************
                      * 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      6.1764     6.0000    -0.1764     3.9991     3.6777     0.3214
  1 C      6.0819     6.0000    -0.0819     3.9896     3.6765     0.3131
  2 C      6.2104     6.0000    -0.2104     4.0065     3.6803     0.3262
  3 C      6.1550     6.0000    -0.1550     4.0025     3.6782     0.3243
  4 C      6.2149     6.0000    -0.2149     4.0026     3.6794     0.3232
  5 H      0.9109     1.0000     0.0891     0.9849     0.9316     0.0533
  6 H      0.9401     1.0000     0.0599     0.9999     0.9460     0.0539
  7 H      0.9503     1.0000     0.0497     1.0080     0.9560     0.0519
  8 H      0.9037     1.0000     0.0963     0.9873     0.9392     0.0481
  9 H      0.9014     1.0000     0.0986     0.9845     0.9344     0.0502
 10 H      0.9224     1.0000     0.0776     0.9809     0.9227     0.0582
 11 H      0.9069     1.0000     0.0931     0.9823     0.9278     0.0544
 12 H      0.9061     1.0000     0.0939     0.9850     0.9326     0.0524
 13 H      0.9040     1.0000     0.0960     0.9814     0.9313     0.0501
 14 H      0.9189     1.0000     0.0811     0.9817     0.9269     0.0548
 15 C      6.1546     6.0000    -0.1546     4.0050     3.6849     0.3201
 16 C      6.1538     6.0000    -0.1538     4.0120     3.6988     0.3132
 17 C      6.1833     6.0000    -0.1833     3.9741     3.6555     0.3186
 18 C      6.1504     6.0000    -0.1504     4.0081     3.6912     0.3170
 19 C      6.1550     6.0000    -0.1550     4.0294     3.7034     0.3261
 20 H      0.9138     1.0000     0.0862     0.9838     0.9319     0.0518
 21 H      0.9407     1.0000     0.0593     0.9954     0.9398     0.0556
 22 H      0.9169     1.0000     0.0831     0.9788     0.9268     0.0520
 23 H      0.9089     1.0000     0.0911     0.9853     0.9364     0.0489
 24 H      0.9307     1.0000     0.0693     0.9846     0.9331     0.0515
 25 H      0.9112     1.0000     0.0888     0.9833     0.9325     0.0508
 26 H      0.9499     1.0000     0.0501     1.0030     0.9498     0.0532
 27 H      0.9004     1.0000     0.0996     0.9857     0.9361     0.0496
 28 H      0.9134     1.0000     0.0866     0.9738     0.9196     0.0542
 29 H      0.9169     1.0000     0.0831     0.9858     0.9339     0.0519
 30 C      6.1722     6.0000    -0.1722     4.0178     3.6993     0.3185
 31 C      6.1609     6.0000    -0.1609     3.9806     3.6605     0.3201
 32 C      6.2144     6.0000    -0.2144     3.9988     3.6721     0.3267
 33 C      6.1381     6.0000    -0.1381     3.9995     3.6909     0.3086
 34 C      6.1602     6.0000    -0.1602     4.0095     3.6884     0.3211
 35 H      0.9201     1.0000     0.0799     0.9833     0.9319     0.0514
 36 H      0.9144     1.0000     0.0856     0.9868     0.9350     0.0517
 37 H      0.9055     1.0000     0.0945     0.9827     0.9322     0.0505
 38 H      0.9224     1.0000     0.0776     0.9848     0.9317     0.0531
 39 H      0.9148     1.0000     0.0852     0.9847     0.9315     0.0532
 40 H      0.9124     1.0000     0.0876     0.9790     0.9233     0.0556
 41 H      0.9120     1.0000     0.0880     0.9869     0.9359     0.0511
 42 H      0.9196     1.0000     0.0804     0.9850     0.9336     0.0514
 43 H      0.9139     1.0000     0.0861     0.9865     0.9344     0.0521
 44 H      0.9167     1.0000     0.0833     0.9880     0.9339     0.0541
 45 C      6.1684     6.0000    -0.1684     3.9919     3.6734     0.3184
 46 C      6.1652     6.0000    -0.1652     4.0099     3.6977     0.3122
 47 C      6.1211     6.0000    -0.1211     3.9871     3.6736     0.3135
 48 C      6.1988     6.0000    -0.1988     4.0017     3.6797     0.3220
 49 C      6.1748     6.0000    -0.1748     3.9739     3.6472     0.3267
 50 H      0.9101     1.0000     0.0899     0.9848     0.9337     0.0511
 51 H      0.9221     1.0000     0.0779     0.9872     0.9354     0.0518
 52 H      0.9072     1.0000     0.0928     0.9827     0.9335     0.0492
 53 H      0.9285     1.0000     0.0715     0.9868     0.9345     0.0523
 54 H      0.9191     1.0000     0.0809     0.9881     0.9349     0.0532
 55 H      0.9108     1.0000     0.0892     0.9843     0.9330     0.0512
 56 H      0.9093     1.0000     0.0907     0.9877     0.9388     0.0489
 57 H      0.9098     1.0000     0.0902     0.9837     0.9309     0.0527
 58 H      0.9299     1.0000     0.0701     0.9989     0.9475     0.0513
 59 H      0.9175     1.0000     0.0825     0.9830     0.9268     0.0562
 60 C      6.1600     6.0000    -0.1600     4.0044     3.6835     0.3209
 61 C      6.1814     6.0000    -0.1814     3.9896     3.6645     0.3251
 62 C      6.1505     6.0000    -0.1505     3.9676     3.6376     0.3301
 63 C      6.2290     6.0000    -0.2290     4.0121     3.6848     0.3273
 64 C      6.1205     6.0000    -0.1205     3.9940     3.6859     0.3081
 65 H      0.9215     1.0000     0.0785     0.9909     0.9386     0.0523
 66 H      0.9089     1.0000     0.0911     0.9808     0.9284     0.0524
 67 H      0.9112     1.0000     0.0888     0.9860     0.9354     0.0507
 68 H      0.9272     1.0000     0.0728     0.9866     0.9327     0.0539
 69 H      0.9020     1.0000     0.0980     0.9875     0.9346     0.0529
 70 H      0.9309     1.0000     0.0691     1.0015     0.9471     0.0544
 71 H      0.9044     1.0000     0.0956     0.9806     0.9277     0.0529
 72 H      0.9154     1.0000     0.0846     0.9851     0.9319     0.0532
 73 H      0.9251     1.0000     0.0749     0.9914     0.9403     0.0511
 74 H      0.9087     1.0000     0.0913     0.9811     0.9306     0.0505
 75 C      6.1106     6.0000    -0.1106     3.9639     3.6464     0.3175
 76 C      6.1777     6.0000    -0.1777     4.0137     3.6868     0.3269
 77 C      6.1639     6.0000    -0.1639     4.0280     3.7107     0.3173
 78 C      6.1411     6.0000    -0.1411     3.9949     3.6701     0.3248
 79 C      6.2357     6.0000    -0.2357     4.0078     3.6749     0.3330
 80 H      0.9164     1.0000     0.0836     0.9828     0.9277     0.0551
 81 H      0.9548     1.0000     0.0452     1.0209     0.9672     0.0537
 82 H      0.9218     1.0000     0.0782     0.9993     0.9471     0.0522
 83 H      0.9143     1.0000     0.0857     0.9882     0.9330     0.0553
 84 H      0.9205     1.0000     0.0795     0.9937     0.9428     0.0510
 85 H      0.9075     1.0000     0.0925     0.9801     0.9276     0.0526
 86 H      0.8991     1.0000     0.1009     0.9823     0.9305     0.0518
 87 H      0.9204     1.0000     0.0796     0.9928     0.9392     0.0536
 88 H      0.9141     1.0000     0.0859     0.9783     0.9218     0.0564
 89 H      0.9116     1.0000     0.0884     0.9783     0.9241     0.0542

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9054 B(  0-C ,  4-C ) :   0.9033 B(  0-C ,  5-H ) :   0.9474 
B(  0-C ,  6-H ) :   0.9522 B(  1-C ,  2-C ) :   0.8984 B(  1-C ,  7-H ) :   0.9626 
B(  1-C ,  8-H ) :   0.9518 B(  2-C ,  3-C ) :   0.9135 B(  2-C ,  9-H ) :   0.9540 
B(  2-C , 10-H ) :   0.9504 B(  3-C ,  4-C ) :   0.9114 B(  3-C , 11-H ) :   0.9414 
B(  3-C , 12-H ) :   0.9461 B(  4-C , 13-H ) :   0.9552 B(  4-C , 14-H ) :   0.9514 
B( 15-C , 16-C ) :   0.9174 B( 15-C , 19-C ) :   0.9117 B( 15-C , 20-H ) :   0.9469 
B( 15-C , 21-H ) :   0.9549 B( 16-C , 17-C ) :   0.8942 B( 16-C , 22-H ) :   0.9593 
B( 16-C , 23-H ) :   0.9544 B( 17-C , 18-C ) :   0.9031 B( 17-C , 24-H ) :   0.9523 
B( 17-C , 25-H ) :   0.9506 B( 18-C , 19-C ) :   0.9154 B( 18-C , 26-H ) :   0.9691 
B( 18-C , 27-H ) :   0.9443 B( 19-C , 28-H ) :   0.9500 B( 19-C , 29-H ) :   0.9477 
B( 30-C , 31-C ) :   0.9149 B( 30-C , 34-C ) :   0.9134 B( 30-C , 35-H ) :   0.9557 
B( 30-C , 36-H ) :   0.9516 B( 31-C , 32-C ) :   0.8992 B( 31-C , 37-H ) :   0.9389 
B( 31-C , 38-H ) :   0.9511 B( 32-C , 33-C ) :   0.9032 B( 32-C , 39-H ) :   0.9500 
B( 32-C , 40-H ) :   0.9492 B( 33-C , 34-C ) :   0.9202 B( 33-C , 41-H ) :   0.9527 
B( 33-C , 42-H ) :   0.9531 B( 34-C , 43-H ) :   0.9457 B( 34-C , 44-H ) :   0.9466 
B( 45-C , 46-C ) :   0.9016 B( 45-C , 49-C ) :   0.8999 B( 45-C , 50-H ) :   0.9508 
B( 45-C , 51-H ) :   0.9557 B( 46-C , 47-C ) :   0.9159 B( 46-C , 52-H ) :   0.9531 
B( 46-C , 53-H ) :   0.9612 B( 47-C , 48-C ) :   0.9025 B( 47-C , 54-H ) :   0.9436 
B( 47-C , 55-H ) :   0.9528 B( 48-C , 49-C ) :   0.8932 B( 48-C , 56-H ) :   0.9561 
B( 48-C , 57-H ) :   0.9481 B( 49-C , 58-H ) :   0.9592 B( 49-C , 59-H ) :   0.9442 
B( 60-C , 61-C ) :   0.8985 B( 60-C , 64-C ) :   0.9225 B( 60-C , 65-H ) :   0.9487 
B( 60-C , 66-H ) :   0.9458 B( 61-C , 62-C ) :   0.8932 B( 61-C , 67-H ) :   0.9547 
B( 61-C , 68-H ) :   0.9559 B( 62-C , 63-C ) :   0.8984 B( 62-C , 69-H ) :   0.9391 
B( 62-C , 70-H ) :   0.9478 B( 63-C , 64-C ) :   0.9089 B( 63-C , 71-H ) :   0.9478 
B( 63-C , 72-H ) :   0.9500 B( 64-C , 73-H ) :   0.9562 B( 64-C , 74-H ) :   0.9458 
B( 75-C , 76-C ) :   0.9032 B( 75-C , 79-C ) :   0.9047 B( 75-C , 80-H ) :   0.9431 
B( 75-C , 81-H ) :   0.9544 B( 76-C , 77-C ) :   0.9111 B( 76-C , 82-H ) :   0.9580 
B( 76-C , 83-H ) :   0.9411 B( 77-C , 78-C ) :   0.9294 B( 77-C , 84-H ) :   0.9549 
B( 77-C , 85-H ) :   0.9401 B( 78-C , 79-C ) :   0.8930 B( 78-C , 86-H ) :   0.9403 
B( 78-C , 87-H ) :   0.9535 B( 79-C , 88-H ) :   0.9483 B( 79-C , 89-H ) :   0.9535 



                *******************************************
                * 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 :   -0.217660
   1 C :   -0.162180
   2 C :   -0.243475
   3 C :   -0.206139
   4 C :   -0.263518
   5 H :    0.113195
   6 H :    0.085612
   7 H :    0.085073
   8 H :    0.118623
   9 H :    0.121645
  10 H :    0.101436
  11 H :    0.116362
  12 H :    0.117297
  13 H :    0.121310
  14 H :    0.107546
  15 C :   -0.222879
  16 C :   -0.203597
  17 C :   -0.236611
  18 C :   -0.203326
  19 C :   -0.202952
  20 H :    0.111938
  21 H :    0.093525
  22 H :    0.109829
  23 H :    0.116269
  24 H :    0.099278
  25 H :    0.114958
  26 H :    0.086490
  27 H :    0.120652
  28 H :    0.111313
  29 H :    0.105904
  30 C :   -0.224125
  31 C :   -0.216847
  32 C :   -0.254154
  33 C :   -0.194272
  34 C :   -0.205671
  35 H :    0.106596
  36 H :    0.111611
  37 H :    0.117119
  38 H :    0.105540
  39 H :    0.109160
  40 H :    0.113470
  41 H :    0.112887
  42 H :    0.105718
  43 H :    0.108202
  44 H :    0.106895
  45 C :   -0.217712
  46 C :   -0.215993
  47 C :   -0.181884
  48 C :   -0.246262
  49 C :   -0.228758
  50 H :    0.114582
  51 H :    0.104194
  52 H :    0.117565
  53 H :    0.099487
  54 H :    0.106173
  55 H :    0.112818
  56 H :    0.117210
  57 H :    0.115413
  58 H :    0.102617
  59 H :    0.107316
  60 C :   -0.206492
  61 C :   -0.237516
  62 C :   -0.199573
  63 C :   -0.267169
  64 C :   -0.181448
  65 H :    0.104416
  66 H :    0.111787
  67 H :    0.112992
  68 H :    0.102978
  69 H :    0.119817
  70 H :    0.095815
  71 H :    0.118220
  72 H :    0.110271
  73 H :    0.103526
  74 H :    0.115317
  75 C :   -0.178687
  76 C :   -0.226153
  77 C :   -0.219936
  78 C :   -0.180823
  79 C :   -0.273666
  80 H :    0.108027
  81 H :    0.081321
  82 H :    0.108148
  83 H :    0.108354
  84 H :    0.110448
  85 H :    0.113424
  86 H :    0.117527
  87 H :    0.100892
  88 H :    0.109969
  89 H :    0.113403
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259995
   1 C :   -0.256941
   2 C :   -0.267627
   3 C :   -0.262659
   4 C :   -0.281470
   5 H :    0.141939
   6 H :    0.127545
   7 H :    0.127111
   8 H :    0.126858
   9 H :    0.124061
  10 H :    0.147980
  11 H :    0.137878
  12 H :    0.136728
  13 H :    0.121942
  14 H :    0.141193
  15 C :   -0.278014
  16 C :   -0.261033
  17 C :   -0.267575
  18 C :   -0.257099
  19 C :   -0.255392
  20 H :    0.127515
  21 H :    0.139697
  22 H :    0.134866
  23 H :    0.124751
  24 H :    0.132697
  25 H :    0.130462
  26 H :    0.130186
  27 H :    0.125214
  28 H :    0.137381
  29 H :    0.132499
  30 C :   -0.272539
  31 C :   -0.276218
  32 C :   -0.273805
  33 C :   -0.291080
  34 C :   -0.256944
  35 H :    0.129864
  36 H :    0.129367
  37 H :    0.133431
  38 H :    0.141244
  39 H :    0.137540
  40 H :    0.146426
  41 H :    0.137794
  42 H :    0.137686
  43 H :    0.133933
  44 H :    0.141268
  45 C :   -0.260339
  46 C :   -0.268181
  47 C :   -0.273506
  48 C :   -0.246007
  49 C :   -0.256920
  50 H :    0.129582
  51 H :    0.129362
  52 H :    0.124377
  53 H :    0.135788
  54 H :    0.143168
  55 H :    0.139349
  56 H :    0.114557
  57 H :    0.133302
  58 H :    0.117020
  59 H :    0.138409
  60 C :   -0.264810
  61 C :   -0.279886
  62 C :   -0.242502
  63 C :   -0.266904
  64 C :   -0.290698
  65 H :    0.135899
  66 H :    0.140402
  67 H :    0.129814
  68 H :    0.129236
  69 H :    0.136324
  70 H :    0.125608
  71 H :    0.135924
  72 H :    0.134648
  73 H :    0.139468
  74 H :    0.135008
  75 C :   -0.281143
  76 C :   -0.251219
  77 C :   -0.277371
  78 C :   -0.256402
  79 C :   -0.280848
  80 H :    0.143425
  81 H :    0.125297
  82 H :    0.125115
  83 H :    0.137585
  84 H :    0.133213
  85 H :    0.138751
  86 H :    0.137296
  87 H :    0.142849
  88 H :    0.134979
  89 H :    0.132316

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.774331  s :     2.774331
      pz      :     1.019203  p :     3.021282
      px      :     1.005126
      py      :     0.996953
      dz2     :     0.099493  d :     0.416953
      dxz     :     0.069224
      dyz     :     0.050872
      dx2y2   :     0.095391
      dxy     :     0.101972
      f0      :     0.006578  f :     0.047429
      f+1     :     0.006327
      f-1     :     0.002379
      f+2     :     0.006975
      f-2     :     0.008909
      f+3     :     0.008344
      f-3     :     0.007917
  1 C s       :     2.764568  s :     2.764568
      pz      :     1.028163  p :     3.032301
      px      :     1.007438
      py      :     0.996701
      dz2     :     0.070421  d :     0.411736
      dxz     :     0.071672
      dyz     :     0.087948
      dx2y2   :     0.089771
      dxy     :     0.091924
      f0      :     0.004579  f :     0.048336
      f+1     :     0.004167
      f-1     :     0.009590
      f+2     :     0.005606
      f-2     :     0.007113
      f+3     :     0.007125
      f-3     :     0.010155
  2 C s       :     2.784614  s :     2.784614
      pz      :     1.012535  p :     3.011137
      px      :     0.991821
      py      :     1.006782
      dz2     :     0.087987  d :     0.425551
      dxz     :     0.090934
      dyz     :     0.040304
      dx2y2   :     0.120838
      dxy     :     0.085489
      f0      :     0.004381  f :     0.046325
      f+1     :     0.008047
      f-1     :     0.004231
      f+2     :     0.007256
      f-2     :     0.005631
      f+3     :     0.007370
      f-3     :     0.009410
  3 C s       :     2.790461  s :     2.790461
      pz      :     1.023490  p :     3.018827
      px      :     0.993236
      py      :     1.002101
      dz2     :     0.052180  d :     0.408500
      dxz     :     0.091575
      dyz     :     0.071257
      dx2y2   :     0.092652
      dxy     :     0.100837
      f0      :     0.005019  f :     0.044871
      f+1     :     0.004397
      f-1     :     0.004066
      f+2     :     0.006641
      f-2     :     0.005725
      f+3     :     0.011367
      f-3     :     0.007656
  4 C s       :     2.769477  s :     2.769477
      pz      :     1.021163  p :     3.029418
      px      :     1.007131
      py      :     1.001124
      dz2     :     0.059345  d :     0.434647
      dxz     :     0.074188
      dyz     :     0.101067
      dx2y2   :     0.104787
      dxy     :     0.095260
      f0      :     0.004203  f :     0.047928
      f+1     :     0.005636
      f-1     :     0.007445
      f+2     :     0.007034
      f-2     :     0.004926
      f+3     :     0.009620
      f-3     :     0.009064
  5 H s       :     0.797460  s :     0.797460
      pz      :     0.015963  p :     0.060601
      px      :     0.016195
      py      :     0.028443
  6 H s       :     0.803261  s :     0.803261
      pz      :     0.037437  p :     0.069195
      px      :     0.016062
      py      :     0.015695
  7 H s       :     0.799830  s :     0.799830
      pz      :     0.032843  p :     0.073059
      px      :     0.017052
      py      :     0.023164
  8 H s       :     0.803109  s :     0.803109
      pz      :     0.021806  p :     0.070034
      px      :     0.030829
      py      :     0.017399
  9 H s       :     0.807029  s :     0.807029
      pz      :     0.017256  p :     0.068910
      px      :     0.014983
      py      :     0.036670
 10 H s       :     0.797770  s :     0.797770
      pz      :     0.028322  p :     0.054250
      px      :     0.014441
      py      :     0.011486
 11 H s       :     0.804550  s :     0.804550
      pz      :     0.020642  p :     0.057571
      px      :     0.019222
      py      :     0.017707
 12 H s       :     0.800565  s :     0.800565
      pz      :     0.032440  p :     0.062706
      px      :     0.016747
      py      :     0.013520
 13 H s       :     0.804926  s :     0.804926
      pz      :     0.023207  p :     0.073132
      px      :     0.031134
      py      :     0.018791
 14 H s       :     0.799711  s :     0.799711
      pz      :     0.026748  p :     0.059096
      px      :     0.012741
      py      :     0.019607
 15 C s       :     2.768308  s :     2.768308
      pz      :     1.006475  p :     3.026318
      px      :     1.010175
      py      :     1.009668
      dz2     :     0.091030  d :     0.433207
      dxz     :     0.092229
      dyz     :     0.079753
      dx2y2   :     0.072702
      dxy     :     0.097493
      f0      :     0.004539  f :     0.050181
      f+1     :     0.010032
      f-1     :     0.007037
      f+2     :     0.008516
      f-2     :     0.006750
      f+3     :     0.008907
      f-3     :     0.004399
 16 C s       :     2.754885  s :     2.754885
      pz      :     1.004180  p :     3.021668
      px      :     1.000304
      py      :     1.017185
      dz2     :     0.093292  d :     0.434995
      dxz     :     0.091234
      dyz     :     0.089142
      dx2y2   :     0.064301
      dxy     :     0.097026
      f0      :     0.010190  f :     0.049484
      f+1     :     0.007154
      f-1     :     0.005044
      f+2     :     0.008431
      f-2     :     0.006873
      f+3     :     0.005351
      f-3     :     0.006440
 17 C s       :     2.756248  s :     2.756248
      pz      :     1.005075  p :     3.028792
      px      :     1.007247
      py      :     1.016469
      dz2     :     0.095657  d :     0.432645
      dxz     :     0.112000
      dyz     :     0.047118
      dx2y2   :     0.103140
      dxy     :     0.074730
      f0      :     0.006706  f :     0.049890
      f+1     :     0.007921
      f-1     :     0.006748
      f+2     :     0.005040
      f-2     :     0.009235
      f+3     :     0.007850
      f-3     :     0.006389
 18 C s       :     2.763507  s :     2.763507
      pz      :     1.003154  p :     3.032791
      px      :     1.011227
      py      :     1.018410
      dz2     :     0.075058  d :     0.413452
      dxz     :     0.067056
      dyz     :     0.101747
      dx2y2   :     0.090489
      dxy     :     0.079103
      f0      :     0.006280  f :     0.047349
      f+1     :     0.006677
      f-1     :     0.006424
      f+2     :     0.008625
      f-2     :     0.006598
      f+3     :     0.006149
      f-3     :     0.006596
 19 C s       :     2.780203  s :     2.780203
      pz      :     0.995642  p :     3.012040
      px      :     1.015495
      py      :     1.000903
      dz2     :     0.089389  d :     0.415748
      dxz     :     0.103652
      dyz     :     0.072873
      dx2y2   :     0.101063
      dxy     :     0.048770
      f0      :     0.009047  f :     0.047402
      f+1     :     0.006932
      f-1     :     0.005733
      f+2     :     0.006166
      f-2     :     0.008542
      f+3     :     0.004232
      f-3     :     0.006750
 20 H s       :     0.805616  s :     0.805616
      pz      :     0.031229  p :     0.066869
      px      :     0.016260
      py      :     0.019379
 21 H s       :     0.801755  s :     0.801755
      pz      :     0.012941  p :     0.058548
      px      :     0.019435
      py      :     0.026172
 22 H s       :     0.798139  s :     0.798139
      pz      :     0.017761  p :     0.066995
      px      :     0.028246
      py      :     0.020989
 23 H s       :     0.801188  s :     0.801188
      pz      :     0.020315  p :     0.074062
      px      :     0.020918
      py      :     0.032828
 24 H s       :     0.796996  s :     0.796996
      pz      :     0.031783  p :     0.070307
      px      :     0.021869
      py      :     0.016656
 25 H s       :     0.800816  s :     0.800816
      pz      :     0.015993  p :     0.068722
      px      :     0.016490
      py      :     0.036238
 26 H s       :     0.795495  s :     0.795495
      pz      :     0.027856  p :     0.074319
      px      :     0.017543
      py      :     0.028919
 27 H s       :     0.805865  s :     0.805865
      pz      :     0.016811  p :     0.068922
      px      :     0.033141
      py      :     0.018969
 28 H s       :     0.802570  s :     0.802570
      pz      :     0.013907  p :     0.060049
      px      :     0.012681
      py      :     0.033461
 29 H s       :     0.801696  s :     0.801696
      pz      :     0.021221  p :     0.065805
      px      :     0.029135
      py      :     0.015449
 30 C s       :     2.769775  s :     2.769775
      pz      :     1.008640  p :     3.019708
      px      :     1.022061
      py      :     0.989006
      dz2     :     0.091755  d :     0.435357
      dxz     :     0.099805
      dyz     :     0.112093
      dx2y2   :     0.056699
      dxy     :     0.075005
      f0      :     0.008108  f :     0.047699
      f+1     :     0.007862
      f-1     :     0.010958
      f+2     :     0.005189
      f-2     :     0.006212
      f+3     :     0.005111
      f-3     :     0.004259
 31 C s       :     2.775278  s :     2.775278
      pz      :     1.028652  p :     3.032376
      px      :     1.006135
      py      :     0.997589
      dz2     :     0.097587  d :     0.418926
      dxz     :     0.090672
      dyz     :     0.083560
      dx2y2   :     0.086922
      dxy     :     0.060185
      f0      :     0.008527  f :     0.049638
      f+1     :     0.009758
      f-1     :     0.011546
      f+2     :     0.004291
      f-2     :     0.004554
      f+3     :     0.006723
      f-3     :     0.004239
 32 C s       :     2.779538  s :     2.779538
      pz      :     1.005965  p :     3.006758
      px      :     1.001330
      py      :     0.999463
      dz2     :     0.075456  d :     0.438073
      dxz     :     0.096746
      dyz     :     0.107602
      dx2y2   :     0.069349
      dxy     :     0.088920
      f0      :     0.009152  f :     0.049437
      f+1     :     0.005494
      f-1     :     0.007570
      f+2     :     0.006038
      f-2     :     0.008262
      f+3     :     0.004688
      f-3     :     0.008232
 33 C s       :     2.757643  s :     2.757643
      pz      :     1.017860  p :     3.027835
      px      :     1.010213
      py      :     0.999762
      dz2     :     0.119951  d :     0.452228
      dxz     :     0.088916
      dyz     :     0.090182
      dx2y2   :     0.115484
      dxy     :     0.037696
      f0      :     0.009908  f :     0.053374
      f+1     :     0.008363
      f-1     :     0.008399
      f+2     :     0.007302
      f-2     :     0.010732
      f+3     :     0.004004
      f-3     :     0.004666
 34 C s       :     2.786371  s :     2.786371
      pz      :     1.002299  p :     3.009692
      px      :     1.014905
      py      :     0.992488
      dz2     :     0.098001  d :     0.414111
      dxz     :     0.083280
      dyz     :     0.068888
      dx2y2   :     0.065010
      dxy     :     0.098934
      f0      :     0.007294  f :     0.046770
      f+1     :     0.007241
      f-1     :     0.007050
      f+2     :     0.008241
      f-2     :     0.005179
      f+3     :     0.004749
      f-3     :     0.007017
 35 H s       :     0.800599  s :     0.800599
      pz      :     0.018788  p :     0.069537
      px      :     0.024515
      py      :     0.026235
 36 H s       :     0.804358  s :     0.804358
      pz      :     0.018620  p :     0.066275
      px      :     0.031850
      py      :     0.015805
 37 H s       :     0.801647  s :     0.801647
      pz      :     0.016741  p :     0.064922
      px      :     0.034644
      py      :     0.013538
 38 H s       :     0.795494  s :     0.795494
      pz      :     0.015261  p :     0.063262
      px      :     0.018254
      py      :     0.029747
 39 H s       :     0.799747  s :     0.799747
      pz      :     0.023131  p :     0.062713
      px      :     0.018580
      py      :     0.021002
 40 H s       :     0.797356  s :     0.797356
      pz      :     0.015798  p :     0.056217
      px      :     0.024632
      py      :     0.015787
 41 H s       :     0.798458  s :     0.798458
      pz      :     0.014735  p :     0.063748
      px      :     0.014231
      py      :     0.034782
 42 H s       :     0.796727  s :     0.796727
      pz      :     0.015328  p :     0.065586
      px      :     0.034551
      py      :     0.015706
 43 H s       :     0.802703  s :     0.802703
      pz      :     0.013876  p :     0.063365
      px      :     0.025568
      py      :     0.023920
 44 H s       :     0.800346  s :     0.800346
      pz      :     0.026656  p :     0.058386
      px      :     0.019111
      py      :     0.012619
 45 C s       :     2.778073  s :     2.778073
      pz      :     0.993331  p :     3.026734
      px      :     1.008493
      py      :     1.024910
      dz2     :     0.074149  d :     0.409508
      dxz     :     0.099540
      dyz     :     0.081253
      dx2y2   :     0.086448
      dxy     :     0.068118
      f0      :     0.007770  f :     0.046024
      f+1     :     0.007293
      f-1     :     0.005513
      f+2     :     0.005279
      f-2     :     0.007511
      f+3     :     0.005056
      f-3     :     0.007602
 46 C s       :     2.762731  s :     2.762731
      pz      :     0.993518  p :     3.025688
      px      :     1.003444
      py      :     1.028726
      dz2     :     0.106227  d :     0.430467
      dxz     :     0.095112
      dyz     :     0.083960
      dx2y2   :     0.078162
      dxy     :     0.067008
      f0      :     0.009333  f :     0.049295
      f+1     :     0.009311
      f-1     :     0.005303
      f+2     :     0.010493
      f-2     :     0.006053
      f+3     :     0.003116
      f-3     :     0.005686
 47 C s       :     2.768934  s :     2.768934
      pz      :     1.007269  p :     3.020591
      px      :     0.998956
      py      :     1.014367
      dz2     :     0.081400  d :     0.433474
      dxz     :     0.094821
      dyz     :     0.088456
      dx2y2   :     0.082125
      dxy     :     0.086672
      f0      :     0.006287  f :     0.050507
      f+1     :     0.010127
      f-1     :     0.005744
      f+2     :     0.008613
      f-2     :     0.005974
      f+3     :     0.008958
      f-3     :     0.004805
 48 C s       :     2.782902  s :     2.782902
      pz      :     0.988558  p :     3.032805
      px      :     1.004957
      py      :     1.039290
      dz2     :     0.086545  d :     0.387649
      dxz     :     0.097171
      dyz     :     0.057021
      dx2y2   :     0.078520
      dxy     :     0.068393
      f0      :     0.007376  f :     0.042650
      f+1     :     0.007351
      f-1     :     0.006066
      f+2     :     0.004454
      f-2     :     0.007035
      f+3     :     0.004410
      f-3     :     0.005957
 49 C s       :     2.789803  s :     2.789803
      pz      :     0.990607  p :     3.021492
      px      :     1.010238
      py      :     1.020646
      dz2     :     0.079163  d :     0.401607
      dxz     :     0.084778
      dyz     :     0.080376
      dx2y2   :     0.058416
      dxy     :     0.098874
      f0      :     0.006639  f :     0.044019
      f+1     :     0.007854
      f-1     :     0.004745
      f+2     :     0.007480
      f-2     :     0.005187
      f+3     :     0.007728
      f-3     :     0.004386
 50 H s       :     0.804906  s :     0.804906
      pz      :     0.016574  p :     0.065512
      px      :     0.014221
      py      :     0.034717
 51 H s       :     0.802573  s :     0.802573
      pz      :     0.026821  p :     0.068065
      px      :     0.018194
      py      :     0.023050
 52 H s       :     0.804535  s :     0.804535
      pz      :     0.016774  p :     0.071088
      px      :     0.033700
      py      :     0.020614
 53 H s       :     0.795847  s :     0.795847
      pz      :     0.018956  p :     0.068365
      px      :     0.016671
      py      :     0.032738
 54 H s       :     0.794803  s :     0.794803
      pz      :     0.014879  p :     0.062029
      px      :     0.018349
      py      :     0.028801
 55 H s       :     0.797438  s :     0.797438
      pz      :     0.026813  p :     0.063214
      px      :     0.013443
      py      :     0.022959
 56 H s       :     0.808474  s :     0.808474
      pz      :     0.019116  p :     0.076969
      px      :     0.019398
      py      :     0.038456
 57 H s       :     0.802386  s :     0.802386
      pz      :     0.019080  p :     0.064312
      px      :     0.026736
      py      :     0.018496
 58 H s       :     0.809413  s :     0.809413
      pz      :     0.026549  p :     0.073567
      px      :     0.019206
      py      :     0.027812
 59 H s       :     0.804887  s :     0.804887
      pz      :     0.012046  p :     0.056704
      px      :     0.018789
      py      :     0.025870
 60 C s       :     2.778382  s :     2.778382
      pz      :     1.010465  p :     3.014081
      px      :     0.997305
      py      :     1.006311
      dz2     :     0.069180  d :     0.423262
      dxz     :     0.068489
      dyz     :     0.079713
      dx2y2   :     0.106321
      dxy     :     0.099560
      f0      :     0.007728  f :     0.049085
      f+1     :     0.004480
      f-1     :     0.003156
      f+2     :     0.006228
      f-2     :     0.007738
      f+3     :     0.011325
      f-3     :     0.008431
 61 C s       :     2.777478  s :     2.777478
      pz      :     1.018401  p :     3.031299
      px      :     1.009452
      py      :     1.003446
      dz2     :     0.064995  d :     0.423489
      dxz     :     0.080592
      dyz     :     0.080696
      dx2y2   :     0.087934
      dxy     :     0.109272
      f0      :     0.004744  f :     0.047620
      f+1     :     0.004398
      f-1     :     0.007005
      f+2     :     0.003934
      f-2     :     0.008914
      f+3     :     0.008627
      f-3     :     0.009999
 62 C s       :     2.809803  s :     2.809803
      pz      :     1.027700  p :     3.027643
      px      :     0.980484
      py      :     1.019458
      dz2     :     0.050057  d :     0.364764
      dxz     :     0.075543
      dyz     :     0.078532
      dx2y2   :     0.090606
      dxy     :     0.070026
      f0      :     0.003257  f :     0.040293
      f+1     :     0.006352
      f-1     :     0.005464
      f+2     :     0.006139
      f-2     :     0.004071
      f+3     :     0.006322
      f-3     :     0.008687
 63 C s       :     2.787635  s :     2.787635
      pz      :     1.023221  p :     3.015659
      px      :     0.969349
      py      :     1.023089
      dz2     :     0.104989  d :     0.417130
      dxz     :     0.055905
      dyz     :     0.059065
      dx2y2   :     0.084436
      dxy     :     0.112734
      f0      :     0.005102  f :     0.046480
      f+1     :     0.003842
      f-1     :     0.006487
      f+2     :     0.007537
      f-2     :     0.007796
      f+3     :     0.009257
      f-3     :     0.006459
 64 C s       :     2.755455  s :     2.755455
      pz      :     1.016217  p :     3.031348
      px      :     0.994928
      py      :     1.020203
      dz2     :     0.059929  d :     0.450474
      dxz     :     0.105949
      dyz     :     0.088263
      dx2y2   :     0.091489
      dxy     :     0.104844
      f0      :     0.004165  f :     0.053421
      f+1     :     0.006194
      f-1     :     0.010204
      f+2     :     0.005469
      f-2     :     0.007651
      f+3     :     0.011219
      f-3     :     0.008518
 65 H s       :     0.798186  s :     0.798186
      pz      :     0.035514  p :     0.065915
      px      :     0.015022
      py      :     0.015379
 66 H s       :     0.799877  s :     0.799877
      pz      :     0.021078  p :     0.059721
      px      :     0.013335
      py      :     0.025307
 67 H s       :     0.800643  s :     0.800643
      pz      :     0.021114  p :     0.069543
      px      :     0.026497
      py      :     0.021932
 68 H s       :     0.807495  s :     0.807495
      pz      :     0.031628  p :     0.063269
      px      :     0.017114
      py      :     0.014527
 69 H s       :     0.801627  s :     0.801627
      pz      :     0.028807  p :     0.062050
      px      :     0.020055
      py      :     0.013187
 70 H s       :     0.808287  s :     0.808287
      pz      :     0.024510  p :     0.066105
      px      :     0.014099
      py      :     0.027496
 71 H s       :     0.802736  s :     0.802736
      pz      :     0.034378  p :     0.061340
      px      :     0.013866
      py      :     0.013095
 72 H s       :     0.801582  s :     0.801582
      pz      :     0.016340  p :     0.063771
      px      :     0.021125
      py      :     0.026305
 73 H s       :     0.792450  s :     0.792450
      pz      :     0.025287  p :     0.068082
      px      :     0.019387
      py      :     0.023409
 74 H s       :     0.799587  s :     0.799587
      pz      :     0.027358  p :     0.065406
      px      :     0.022853
      py      :     0.015195
 75 C s       :     2.772320  s :     2.772320
      pz      :     1.019339  p :     3.033449
      px      :     1.020348
      py      :     0.993762
      dz2     :     0.094545  d :     0.428604
      dxz     :     0.060599
      dyz     :     0.057841
      dx2y2   :     0.105771
      dxy     :     0.109848
      f0      :     0.006753  f :     0.046770
      f+1     :     0.003432
      f-1     :     0.004106
      f+2     :     0.006525
      f-2     :     0.007316
      f+3     :     0.010381
      f-3     :     0.008257
 76 C s       :     2.791481  s :     2.791481
      pz      :     1.037315  p :     3.017365
      px      :     0.998687
      py      :     0.981364
      dz2     :     0.065813  d :     0.399796
      dxz     :     0.081648
      dyz     :     0.060667
      dx2y2   :     0.090598
      dxy     :     0.101071
      f0      :     0.004664  f :     0.042576
      f+1     :     0.005000
      f-1     :     0.003983
      f+2     :     0.006156
      f-2     :     0.004995
      f+3     :     0.009390
      f-3     :     0.008389
 77 C s       :     2.775255  s :     2.775255
      pz      :     1.022015  p :     3.031179
      px      :     1.002643
      py      :     1.006521
      dz2     :     0.048064  d :     0.423146
      dxz     :     0.069433
      dyz     :     0.099554
      dx2y2   :     0.104145
      dxy     :     0.101949
      f0      :     0.005179  f :     0.047791
      f+1     :     0.004288
      f-1     :     0.005623
      f+2     :     0.005761
      f-2     :     0.005478
      f+3     :     0.008568
      f-3     :     0.012895
 78 C s       :     2.795609  s :     2.795609
      pz      :     1.016494  p :     3.022008
      px      :     1.010964
      py      :     0.994549
      dz2     :     0.056856  d :     0.394014
      dxz     :     0.075086
      dyz     :     0.076932
      dx2y2   :     0.089975
      dxy     :     0.095164
      f0      :     0.005063  f :     0.044771
      f+1     :     0.005002
      f-1     :     0.005355
      f+2     :     0.005038
      f-2     :     0.005930
      f+3     :     0.008007
      f-3     :     0.010376
 79 C s       :     2.792741  s :     2.792741
      pz      :     1.019804  p :     3.013555
      px      :     1.010928
      py      :     0.982823
      dz2     :     0.045397  d :     0.427917
      dxz     :     0.075657
      dyz     :     0.110918
      dx2y2   :     0.095715
      dxy     :     0.100230
      f0      :     0.003937  f :     0.046635
      f+1     :     0.006254
      f-1     :     0.004967
      f+2     :     0.005608
      f-2     :     0.006386
      f+3     :     0.011195
      f-3     :     0.008288
 80 H s       :     0.796889  s :     0.796889
      pz      :     0.033555  p :     0.059686
      px      :     0.013587
      py      :     0.012544
 81 H s       :     0.802202  s :     0.802202
      pz      :     0.019865  p :     0.072501
      px      :     0.031352
      py      :     0.021284
 82 H s       :     0.803938  s :     0.803938
      pz      :     0.035636  p :     0.070948
      px      :     0.019538
      py      :     0.015774
 83 H s       :     0.804167  s :     0.804167
      pz      :     0.017954  p :     0.058247
      px      :     0.016887
      py      :     0.023406
 84 H s       :     0.796940  s :     0.796940
      pz      :     0.031630  p :     0.069847
      px      :     0.016882
      py      :     0.021334
 85 H s       :     0.801137  s :     0.801137
      pz      :     0.026808  p :     0.060113
      px      :     0.014947
      py      :     0.018358
 86 H s       :     0.798799  s :     0.798799
      pz      :     0.031714  p :     0.063905
      px      :     0.015915
      py      :     0.016276
 87 H s       :     0.792588  s :     0.792588
      pz      :     0.027745  p :     0.064563
      px      :     0.022522
      py      :     0.014296
 88 H s       :     0.808438  s :     0.808438
      pz      :     0.023085  p :     0.056583
      px      :     0.011144
      py      :     0.022355
 89 H s       :     0.806590  s :     0.806590
      pz      :     0.027899  p :     0.061094
      px      :     0.014739
      py      :     0.018456


                      *****************************
                      * 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      6.2177     6.0000    -0.2177     3.9735     3.6566     0.3168
  1 C      6.1622     6.0000    -0.1622     3.9871     3.6775     0.3096
  2 C      6.2435     6.0000    -0.2435     3.9810     3.6597     0.3214
  3 C      6.2061     6.0000    -0.2061     3.9948     3.6747     0.3200
  4 C      6.2635     6.0000    -0.2635     3.9964     3.6779     0.3185
  5 H      0.8868     1.0000     0.1132     0.9773     0.9251     0.0522
  6 H      0.9144     1.0000     0.0856     0.9982     0.9456     0.0525
  7 H      0.9149     1.0000     0.0851     0.9992     0.9486     0.0506
  8 H      0.8814     1.0000     0.1186     0.9802     0.9330     0.0471
  9 H      0.8784     1.0000     0.1216     0.9777     0.9287     0.0491
 10 H      0.8986     1.0000     0.1014     0.9729     0.9157     0.0572
 11 H      0.8836     1.0000     0.1164     0.9756     0.9222     0.0534
 12 H      0.8827     1.0000     0.1173     0.9754     0.9240     0.0514
 13 H      0.8787     1.0000     0.1213     0.9752     0.9264     0.0488
 14 H      0.8925     1.0000     0.1075     0.9718     0.9181     0.0537
 15 C      6.2229     6.0000    -0.2229     3.9941     3.6782     0.3159
 16 C      6.2036     6.0000    -0.2036     3.9797     3.6704     0.3093
 17 C      6.2366     6.0000    -0.2366     3.9549     3.6406     0.3143
 18 C      6.2033     6.0000    -0.2033     3.9805     3.6675     0.3129
 19 C      6.2030     6.0000    -0.2030     4.0024     3.6806     0.3218
 20 H      0.8881     1.0000     0.1119     0.9795     0.9289     0.0506
 21 H      0.9065     1.0000     0.0935     0.9880     0.9340     0.0540
 22 H      0.8902     1.0000     0.1098     0.9733     0.9224     0.0508
 23 H      0.8837     1.0000     0.1163     0.9781     0.9303     0.0477
 24 H      0.9007     1.0000     0.0993     0.9792     0.9292     0.0501
 25 H      0.8850     1.0000     0.1150     0.9761     0.9265     0.0496
 26 H      0.9135     1.0000     0.0865     0.9931     0.9414     0.0517
 27 H      0.8793     1.0000     0.1207     0.9791     0.9305     0.0486
 28 H      0.8887     1.0000     0.1113     0.9714     0.9185     0.0530
 29 H      0.8941     1.0000     0.1059     0.9799     0.9291     0.0508
 30 C      6.2241     6.0000    -0.2241     3.9985     3.6840     0.3144
 31 C      6.2168     6.0000    -0.2168     3.9723     3.6563     0.3160
 32 C      6.2542     6.0000    -0.2542     3.9757     3.6537     0.3220
 33 C      6.1943     6.0000    -0.1943     3.9883     3.6838     0.3045
 34 C      6.2057     6.0000    -0.2057     3.9881     3.6711     0.3170
 35 H      0.8934     1.0000     0.1066     0.9752     0.9250     0.0503
 36 H      0.8884     1.0000     0.1116     0.9776     0.9270     0.0506
 37 H      0.8829     1.0000     0.1171     0.9759     0.9264     0.0495
 38 H      0.8945     1.0000     0.1055     0.9769     0.9251     0.0518
 39 H      0.8908     1.0000     0.1092     0.9770     0.9249     0.0521
 40 H      0.8865     1.0000     0.1135     0.9723     0.9179     0.0544
 41 H      0.8871     1.0000     0.1129     0.9790     0.9290     0.0500
 42 H      0.8943     1.0000     0.1057     0.9773     0.9269     0.0504
 43 H      0.8918     1.0000     0.1082     0.9798     0.9287     0.0511
 44 H      0.8931     1.0000     0.1069     0.9801     0.9270     0.0531
 45 C      6.2177     6.0000    -0.2177     3.9700     3.6555     0.3145
 46 C      6.2160     6.0000    -0.2160     3.9826     3.6742     0.3084
 47 C      6.1819     6.0000    -0.1819     3.9828     3.6733     0.3095
 48 C      6.2463     6.0000    -0.2463     3.9857     3.6678     0.3179
 49 C      6.2288     6.0000    -0.2288     3.9566     3.6342     0.3223
 50 H      0.8854     1.0000     0.1146     0.9768     0.9267     0.0501
 51 H      0.8958     1.0000     0.1042     0.9797     0.9290     0.0507
 52 H      0.8824     1.0000     0.1176     0.9759     0.9277     0.0481
 53 H      0.9005     1.0000     0.0995     0.9774     0.9263     0.0511
 54 H      0.8938     1.0000     0.1062     0.9801     0.9279     0.0521
 55 H      0.8872     1.0000     0.1128     0.9776     0.9273     0.0502
 56 H      0.8828     1.0000     0.1172     0.9811     0.9334     0.0477
 57 H      0.8846     1.0000     0.1154     0.9746     0.9230     0.0516
 58 H      0.8974     1.0000     0.1026     0.9904     0.9404     0.0500
 59 H      0.8927     1.0000     0.1073     0.9746     0.9194     0.0552
 60 C      6.2065     6.0000    -0.2065     3.9702     3.6535     0.3167
 61 C      6.2375     6.0000    -0.2375     3.9731     3.6523     0.3207
 62 C      6.1996     6.0000    -0.1996     3.9529     3.6271     0.3257
 63 C      6.2672     6.0000    -0.2672     3.9897     3.6669     0.3228
 64 C      6.1814     6.0000    -0.1814     3.9765     3.6724     0.3041
 65 H      0.8956     1.0000     0.1044     0.9847     0.9335     0.0512
 66 H      0.8882     1.0000     0.1118     0.9764     0.9249     0.0515
 67 H      0.8870     1.0000     0.1130     0.9784     0.9288     0.0496
 68 H      0.8970     1.0000     0.1030     0.9797     0.9272     0.0525
 69 H      0.8802     1.0000     0.1198     0.9802     0.9283     0.0519
 70 H      0.9042     1.0000     0.0958     0.9980     0.9448     0.0532
 71 H      0.8818     1.0000     0.1182     0.9743     0.9224     0.0518
 72 H      0.8897     1.0000     0.1103     0.9776     0.9255     0.0520
 73 H      0.8965     1.0000     0.1035     0.9821     0.9322     0.0499
 74 H      0.8847     1.0000     0.1153     0.9766     0.9272     0.0494
 75 C      6.1787     6.0000    -0.1787     3.9658     3.6524     0.3133
 76 C      6.2262     6.0000    -0.2262     3.9977     3.6753     0.3224
 77 C      6.2199     6.0000    -0.2199     4.0231     3.7099     0.3131
 78 C      6.1808     6.0000    -0.1808     3.9777     3.6573     0.3204
 79 C      6.2737     6.0000    -0.2737     3.9910     3.6627     0.3283
 80 H      0.8920     1.0000     0.1080     0.9730     0.9189     0.0541
 81 H      0.9187     1.0000     0.0813     1.0111     0.9588     0.0522
 82 H      0.8919     1.0000     0.1081     0.9935     0.9426     0.0509
 83 H      0.8916     1.0000     0.1084     0.9780     0.9237     0.0543
 84 H      0.8896     1.0000     0.1104     0.9843     0.9346     0.0496
 85 H      0.8866     1.0000     0.1134     0.9736     0.9220     0.0516
 86 H      0.8825     1.0000     0.1175     0.9787     0.9278     0.0509
 87 H      0.8991     1.0000     0.1009     0.9841     0.9314     0.0527
 88 H      0.8900     1.0000     0.1100     0.9709     0.9156     0.0554
 89 H      0.8866     1.0000     0.1134     0.9695     0.9165     0.0531

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9098 B(  0-C ,  4-C ) :   0.9144 B(  0-C ,  5-H ) :   0.9318 
B(  0-C ,  6-H ) :   0.9415 B(  1-C ,  2-C ) :   0.9090 B(  1-C ,  7-H ) :   0.9535 
B(  1-C ,  8-H ) :   0.9400 B(  2-C ,  3-C ) :   0.9248 B(  2-C ,  9-H ) :   0.9423 
B(  2-C , 10-H ) :   0.9295 B(  3-C ,  4-C ) :   0.9229 B(  3-C , 11-H ) :   0.9277 
B(  3-C , 12-H ) :   0.9303 B(  4-C , 13-H ) :   0.9411 B(  4-C , 14-H ) :   0.9350 
B( 15-C , 16-C ) :   0.9203 B( 15-C , 19-C ) :   0.9197 B( 15-C , 20-H ) :   0.9342 
B( 15-C , 21-H ) :   0.9410 B( 16-C , 17-C ) :   0.9001 B( 16-C , 22-H ) :   0.9475 
B( 16-C , 23-H ) :   0.9408 B( 17-C , 18-C ) :   0.9061 B( 17-C , 24-H ) :   0.9410 
B( 17-C , 25-H ) :   0.9368 B( 18-C , 19-C ) :   0.9189 B( 18-C , 26-H ) :   0.9579 
B( 18-C , 27-H ) :   0.9310 B( 19-C , 28-H ) :   0.9375 B( 19-C , 29-H ) :   0.9337 
B( 30-C , 31-C ) :   0.9232 B( 30-C , 34-C ) :   0.9208 B( 30-C , 35-H ) :   0.9453 
B( 30-C , 36-H ) :   0.9356 B( 31-C , 32-C ) :   0.9051 B( 31-C , 37-H ) :   0.9286 
B( 31-C , 38-H ) :   0.9391 B( 32-C , 33-C ) :   0.9158 B( 32-C , 39-H ) :   0.9364 
B( 32-C , 40-H ) :   0.9344 B( 33-C , 34-C ) :   0.9287 B( 33-C , 41-H ) :   0.9385 
B( 33-C , 42-H ) :   0.9405 B( 34-C , 43-H ) :   0.9317 B( 34-C , 44-H ) :   0.9318 
B( 45-C , 46-C ) :   0.9032 B( 45-C , 49-C ) :   0.9103 B( 45-C , 50-H ) :   0.9390 
B( 45-C , 51-H ) :   0.9439 B( 46-C , 47-C ) :   0.9252 B( 46-C , 52-H ) :   0.9419 
B( 46-C , 53-H ) :   0.9483 B( 47-C , 48-C ) :   0.9144 B( 47-C , 54-H ) :   0.9299 
B( 47-C , 55-H ) :   0.9423 B( 48-C , 49-C ) :   0.8939 B( 48-C , 56-H ) :   0.9476 
B( 48-C , 57-H ) :   0.9338 B( 49-C , 58-H ) :   0.9507 B( 49-C , 59-H ) :   0.9286 
B( 60-C , 61-C ) :   0.9024 B( 60-C , 64-C ) :   0.9241 B( 60-C , 65-H ) :   0.9368 
B( 60-C , 66-H ) :   0.9332 B( 61-C , 62-C ) :   0.9029 B( 61-C , 67-H ) :   0.9414 
B( 61-C , 68-H ) :   0.9436 B( 62-C , 63-C ) :   0.8999 B( 62-C , 69-H ) :   0.9277 
B( 62-C , 70-H ) :   0.9370 B( 63-C , 64-C ) :   0.9221 B( 63-C , 71-H ) :   0.9359 
B( 63-C , 72-H ) :   0.9362 B( 64-C , 73-H ) :   0.9437 B( 64-C , 74-H ) :   0.9338 
B( 75-C , 76-C ) :   0.9142 B( 75-C , 79-C ) :   0.9236 B( 75-C , 80-H ) :   0.9272 
B( 75-C , 81-H ) :   0.9410 B( 76-C , 77-C ) :   0.9195 B( 76-C , 82-H ) :   0.9470 
B( 76-C , 83-H ) :   0.9225 B( 77-C , 78-C ) :   0.9433 B( 77-C , 84-H ) :   0.9439 
B( 77-C , 85-H ) :   0.9270 B( 78-C , 79-C ) :   0.8976 B( 78-C , 86-H ) :   0.9301 
B( 78-C , 87-H ) :   0.9385 B( 79-C , 88-H ) :   0.9313 B( 79-C , 89-H ) :   0.9394 



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

Total time                : 1769.872 sec
Integral trafo            :   17.725 sec (  1.0%)
FC preparation            :   39.357 sec (  2.2%)
I/O of integrals          :    0.560 sec (  0.0%)
K(i,j) Operators          :  100.822 sec (  5.7%)
T(i,j) pair energies      :    8.818 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.874 sec (  0.0%)
Gamma(ia|P)               :   92.618 sec (  5.2%)
Gamma-Trafo               :    6.809 sec (  0.4%)
D(virtual)                :    2.818 sec (  0.2%)
D(internal)               :  234.218 sec ( 13.2%)
W(virtual)                :    5.591 sec (  0.3%)
W(internal)               :  550.480 sec ( 31.1%)
L(virtual)                :   88.409 sec (  5.0%)
L(internal)               :    3.432 sec (  0.2%)
G(D)                      :   21.425 sec (  1.2%)
G(Z)                      :   22.376 sec (  1.3%)
Z-Vector Solution         :   55.050 sec (  3.1%)
3-Index Derivative        :  113.680 sec (  6.4%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   22.991 sec (  1.3%)
Separable Gradient (COSX) :  172.486 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.263615561 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01596505  -0.01226276   0.01333957
  1:   0.04539174  -0.00421495  -0.00021063
  2:  -0.01389522  -0.00867169   0.06728524
  3:   0.00904655   0.01325076  -0.00254672
  4:  -0.00430246  -0.00953227   0.03805728
  5:   0.00344566   0.01200753  -0.01579103
  6:   0.00128439  -0.00896810  -0.01362995
  7:  -0.01977596   0.00216697  -0.02919239
  8:  -0.01974330  -0.00097446   0.00436969
  9:  -0.00094669   0.01127307  -0.00562148
 10:   0.02680467   0.00987097  -0.02603447
 11:  -0.02218215  -0.01703792   0.01092063
 12:  -0.00765787   0.00132547  -0.00937173
 13:   0.02121857  -0.00678727  -0.02185180
 14:  -0.00363976   0.01830391  -0.01071729
 15:  -0.02401101   0.01478503  -0.00742328
 16:  -0.00870570   0.01244032   0.02179627
 17:   0.00895994  -0.00746454  -0.00461159
 18:  -0.00857185   0.03052979  -0.01504534
 19:   0.01391611   0.00768024   0.01053881
 20:   0.00106457  -0.00508265  -0.00596238
 21:   0.01627998  -0.01742681   0.00158813
 22:  -0.00793913   0.00587767   0.00364057
 23:  -0.01252203  -0.02786676  -0.02737159
 24:  -0.00493374   0.00829947   0.01181240
 25:   0.00405352  -0.01430963  -0.00914560
 26:  -0.00092684   0.01677270   0.03029527
 27:   0.00646433  -0.01559967  -0.00473776
 28:   0.01229401  -0.02159544  -0.00758501
 29:   0.00430711   0.01286139  -0.00153503
 30:  -0.00831799  -0.01610336   0.03842747
 31:   0.01818225   0.00018221   0.00678903
 32:   0.00173170   0.01999683  -0.06456618
 33:   0.01780885  -0.00999535   0.00361292
 34:  -0.00520482   0.02106693   0.02546517
 35:   0.01577189   0.00969598   0.00647668
 36:  -0.00715035  -0.00272217  -0.00104585
 37:   0.00711412  -0.00035043  -0.00970026
 38:  -0.01673655  -0.00510770  -0.00752472
 39:   0.00907977   0.00754475  -0.00055950
 40:  -0.02456786  -0.02054241   0.00814865
 41:   0.00205895   0.00143856   0.00190077
 42:   0.00649881  -0.00342235   0.00611539
 43:   0.00276122   0.00973824   0.00536590
 44:  -0.01891628  -0.01145207  -0.01660709
 45:   0.00475900   0.01119826  -0.00800807
 46:  -0.00955055  -0.04215731   0.03279614
 47:  -0.00511875   0.03545473  -0.01641514
 48:  -0.00761541  -0.06585171   0.01886761
 49:  -0.01839276  -0.04463628  -0.02961428
 50:  -0.00181762  -0.00006999  -0.00215212
 51:   0.01354177   0.00449249   0.00506006
 52:   0.01787367   0.01928987  -0.00046195
 53:   0.00879837  -0.01671127   0.00367323
 54:  -0.01452253  -0.00625812  -0.00761252
 55:  -0.00326493   0.01042203   0.00012368
 56:  -0.00047142   0.04698067   0.00006404
 57:   0.00973416   0.00033655  -0.00231757
 58:  -0.00500365   0.01953421   0.02341493
 59:   0.01108361   0.02816154  -0.01653456
 60:   0.00007467   0.00157353   0.00332681
 61:   0.00135502  -0.00460788   0.00809958
 62:  -0.01272008   0.02966929  -0.00901867
 63:   0.02811805  -0.06055283  -0.02404996
 64:  -0.00195691   0.02552126   0.00668217
 65:  -0.00352565   0.01892942  -0.00346905
 66:  -0.00530906  -0.00918993   0.02142790
 67:   0.01991496  -0.00699914  -0.00911773
 68:  -0.00268072   0.00201541  -0.00878115
 69:  -0.01607994  -0.00832583   0.01451635
 70:  -0.00264778  -0.00330398  -0.01140068
 71:   0.00934554  -0.00448941   0.01398767
 72:   0.00360806   0.00222851  -0.00615701
 73:  -0.01620984   0.01342965  -0.00068679
 74:  -0.00056124   0.00288023   0.00551825
 75:   0.02526639   0.03132450  -0.03432847
 76:   0.00892517   0.00583448  -0.04281727
 77:   0.00698848  -0.00040095  -0.00614791
 78:   0.01328141  -0.03602792  -0.02702408
 79:  -0.04192449  -0.03722051   0.02160760
 80:  -0.00908142   0.01437740   0.01655654
 81:   0.01509598  -0.00904968   0.01937849
 82:   0.00108381  -0.00704488   0.01954989
 83:  -0.01087377  -0.02620682   0.00412428
 84:  -0.01256898   0.01458948   0.01137269
 85:   0.01184838  -0.00797291   0.01412253
 86:  -0.01170879   0.01756242  -0.01360651
 87:  -0.01490031   0.00247378   0.02513956
 88:   0.01418500   0.02558788  -0.01860901
 89:   0.00408050   0.01301302   0.01138121

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.286085
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.263615561494
-------------------------   --------------------


                            ***************************************
                            *     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  = (46.689818, 39.487178 42.401294)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12297      -0.07463       0.49416
Nuclear contribution   :     -0.16067       0.01607      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.03770      -0.05856      -0.13244
                        -----------------------------------------
Magnitude (a.u.)       :      0.14964
Magnitude (Debye)      :      0.38035



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002640     0.002508     0.001550 
Rotational constants in MHz :    79.151730    75.201958    46.460439 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.116758    -0.077747     0.052100 
x,y,z [Debye]:    -0.296774    -0.197616     0.132427 

 

                         *** 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  = (46.689818, 39.487178 42.401294)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.12295      -0.07433       0.49298
Nuclear contribution   :     -0.16067       0.01607      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.03772      -0.05826      -0.13363
                        -----------------------------------------
Magnitude (a.u.)       :      0.15058
Magnitude (Debye)      :      0.38273



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002640     0.002508     0.001550 
Rotational constants in MHz :    79.151730    75.201958    46.460439 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.117967    -0.077841     0.051939 
x,y,z [Debye]:    -0.299849    -0.197855     0.132019 

 

                           *** 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  = (46.689818, 39.487178 42.401294)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.11996      -0.06827       0.47986
Nuclear contribution   :     -0.16067       0.01607      -0.62660
                        -----------------------------------------
Total Dipole Moment    :     -0.04071      -0.05221      -0.14674
                        -----------------------------------------
Magnitude (a.u.)       :      0.16098
Magnitude (Debye)      :      0.40918



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002640     0.002508     0.001550 
Rotational constants in MHz :    79.151730    75.201958    46.460439 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.132514    -0.075426     0.051635 
x,y,z [Debye]:    -0.336825    -0.191718     0.131245 

 

Timings for individual modules:

Sum of individual times         ...     2010.379 sec (=  33.506 min)
GTO integral calculation        ...        5.583 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      231.020 sec (=   3.850 min)  11.5 %
MP2 module                      ...     1773.777 sec (=  29.563 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 36 seconds 742 msec
