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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  15.46  14.89  16.79  #1
| 14>   C  16.82  14.47  16.13  #2
| 15>   C  17.79  15.68  16.43  #3
| 16>   C  17.03  16.7  17.32  #4
| 17>   C  15.7  16.06  17.79  #5
| 18>   H  14.97  14.15  17.42  #6
| 19>   H  14.73  15.24  16.03  #7
| 20>   H  16.67  14.43  15.04  #8
| 21>   H  17.07  13.49  16.55  #9
| 22>   H  18.03  16.23  15.5  #10
| 23>   H  18.66  15.34  16.92  #11
| 24>   H  16.84  17.65  16.81  #12
| 25>   H  17.69  17.06  18.1  #13
| 26>   H  14.85  16.68  17.64  #14
| 27>   H  15.73  15.85  18.85  #15
| 28>   C  22.13  16.48  13.08  #16
| 29>   C  20.94  16.63  13.97  #17
| 30>   C  19.98  17.65  13.31  #18
| 31>   C  20.44  17.61  11.81  #19
| 32>   C  21.75  16.92  11.66  #20
| 33>   H  22.44  15.46  12.95  #21
| 34>   H  22.98  17.11  13.46  #22
| 35>   H  21.31  17.11  14.96  #23
| 36>   H  20.54  15.7  14.18  #24
| 37>   H  20.23  18.61  13.73  #25
| 38>   H  18.93  17.37  13.58  #26
| 39>   H  20.67  18.7  11.5  #27
| 40>   H  19.69  17.15  11.09  #28
| 41>   H  22.5  17.62  11.34  #29
| 42>   H  21.75  16.12  11.01  #30
| 43>   C  22.34  14.64  16.52  #31
| 44>   C  21.73  15.62  17.47  #32
| 45>   C  22.78  16.64  18.02  #33
| 46>   C  24.05  16.38  17.16  #34
| 47>   C  23.78  15.15  16.21  #35
| 48>   H  21.7  14.6  15.62  #36
| 49>   H  22.4  13.64  16.96  #37
| 50>   H  21.21  15.13  18.23  #38
| 51>   H  20.94  16.12  17.09  #39
| 52>   H  22.92  16.54  19.15  #40
| 53>   H  22.4  17.62  17.67  #41
| 54>   H  24.95  16.15  17.7  #42
| 55>   H  24.16  17.25  16.46  #43
| 56>   H  24.63  14.43  16.45  #44
| 57>   H  23.91  15.52  15.14  #45
| 58>   C  24.09  17.34  24  #46
| 59>   C  24.3  16.37  22.81  #47
| 60>   C  25.78  16.07  22.74  #48
| 61>   C  26.46  16.75  23.94  #49
| 62>   C  25.33  17.4  24.84  #50
| 63>   H  23.2  17.04  24.58  #51
| 64>   H  23.99  18.3  23.67  #52
| 65>   H  24  16.78  21.9  #53
| 66>   H  23.63  15.59  22.99  #54
| 67>   H  26.21  16.48  21.84  #55
| 68>   H  25.96  14.98  22.61  #56
| 69>   H  27.09  17.6  23.6  #57
| 70>   H  27.17  16.04  24.46  #58
| 71>   H  25.46  18.46  25.09  #59
| 72>   H  25.27  16.79  25.73  #60
| 73>   C  18.39  11.41  14.49  #61
| 74>   C  19.6  12.42  14.58  #62
| 75>   C  20.43  12.12  15.85  #63
| 76>   C  19.61  11.07  16.63  #64
| 77>   C  18.51  10.45  15.77  #65
| 78>   H  18.51  10.94  13.53  #66
| 79>   H  17.5  12  14.42  #67
| 80>   H  19.29  13.46  14.6  #68
| 81>   H  20.11  12.25  13.61  #69
| 82>   H  20.54  13.06  16.5  #70
| 83>   H  21.46  11.76  15.61  #71
| 84>   H  19.26  11.4  17.6  #72
| 85>   H  20.28  10.23  16.81  #73
| 86>   H  17.59  10.4  16.37  #74
| 87>   H  18.8  9.51  15.29  #75
| 88>   C  28.57  15.97  14.16  #76
| 89>   C  29.38  16.59  12.96  #77
| 90>   C  28.76  16.06  11.6  #78
| 91>   C  27.46  15.32  11.92  #79
| 92>   C  27.54  15.15  13.43  #80
| 93>   H  28.04  16.76  14.65  #81
| 94>   H  29.1  15.35  14.81  #82
| 95>   H  30.45  16.43  12.92  #83
| 96>   H  29.21  17.62  13.01  #84
| 97>   H  29.34  15.33  11.08  #85
| 98>   H  28.45  16.86  10.9  #86
| 99>   H  27.45  14.37  11.45  #87
|100>   H  26.54  15.89  11.76  #88
|101>   H  27.66  14.11  13.75  #89
|102>   H  26.55  15.38  13.82  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.460000   14.890000   16.790000
  C     16.820000   14.470000   16.130000
  C     17.790000   15.680000   16.430000
  C     17.030000   16.700000   17.320000
  C     15.700000   16.060000   17.790000
  H     14.970000   14.150000   17.420000
  H     14.730000   15.240000   16.030000
  H     16.670000   14.430000   15.040000
  H     17.070000   13.490000   16.550000
  H     18.030000   16.230000   15.500000
  H     18.660000   15.340000   16.920000
  H     16.840000   17.650000   16.810000
  H     17.690000   17.060000   18.100000
  H     14.850000   16.680000   17.640000
  H     15.730000   15.850000   18.850000
  C     22.130000   16.480000   13.080000
  C     20.940000   16.630000   13.970000
  C     19.980000   17.650000   13.310000
  C     20.440000   17.610000   11.810000
  C     21.750000   16.920000   11.660000
  H     22.440000   15.460000   12.950000
  H     22.980000   17.110000   13.460000
  H     21.310000   17.110000   14.960000
  H     20.540000   15.700000   14.180000
  H     20.230000   18.610000   13.730000
  H     18.930000   17.370000   13.580000
  H     20.670000   18.700000   11.500000
  H     19.690000   17.150000   11.090000
  H     22.500000   17.620000   11.340000
  H     21.750000   16.120000   11.010000
  C     22.340000   14.640000   16.520000
  C     21.730000   15.620000   17.470000
  C     22.780000   16.640000   18.020000
  C     24.050000   16.380000   17.160000
  C     23.780000   15.150000   16.210000
  H     21.700000   14.600000   15.620000
  H     22.400000   13.640000   16.960000
  H     21.210000   15.130000   18.230000
  H     20.940000   16.120000   17.090000
  H     22.920000   16.540000   19.150000
  H     22.400000   17.620000   17.670000
  H     24.950000   16.150000   17.700000
  H     24.160000   17.250000   16.460000
  H     24.630000   14.430000   16.450000
  H     23.910000   15.520000   15.140000
  C     24.090000   17.340000   24.000000
  C     24.300000   16.370000   22.810000
  C     25.780000   16.070000   22.740000
  C     26.460000   16.750000   23.940000
  C     25.330000   17.400000   24.840000
  H     23.200000   17.040000   24.580000
  H     23.990000   18.300000   23.670000
  H     24.000000   16.780000   21.900000
  H     23.630000   15.590000   22.990000
  H     26.210000   16.480000   21.840000
  H     25.960000   14.980000   22.610000
  H     27.090000   17.600000   23.600000
  H     27.170000   16.040000   24.460000
  H     25.460000   18.460000   25.090000
  H     25.270000   16.790000   25.730000
  C     18.390000   11.410000   14.490000
  C     19.600000   12.420000   14.580000
  C     20.430000   12.120000   15.850000
  C     19.610000   11.070000   16.630000
  C     18.510000   10.450000   15.770000
  H     18.510000   10.940000   13.530000
  H     17.500000   12.000000   14.420000
  H     19.290000   13.460000   14.600000
  H     20.110000   12.250000   13.610000
  H     20.540000   13.060000   16.500000
  H     21.460000   11.760000   15.610000
  H     19.260000   11.400000   17.600000
  H     20.280000   10.230000   16.810000
  H     17.590000   10.400000   16.370000
  H     18.800000    9.510000   15.290000
  C     28.570000   15.970000   14.160000
  C     29.380000   16.590000   12.960000
  C     28.760000   16.060000   11.600000
  C     27.460000   15.320000   11.920000
  C     27.540000   15.150000   13.430000
  H     28.040000   16.760000   14.650000
  H     29.100000   15.350000   14.810000
  H     30.450000   16.430000   12.920000
  H     29.210000   17.620000   13.010000
  H     29.340000   15.330000   11.080000
  H     28.450000   16.860000   10.900000
  H     27.450000   14.370000   11.450000
  H     26.540000   15.890000   11.760000
  H     27.660000   14.110000   13.750000
  H     26.550000   15.380000   13.820000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.215166   28.138022   31.728502
   1 C     6.0000    0    12.011   31.785194   27.344337   30.481283
   2 C     6.0000    0    12.011   33.618228   29.630906   31.048200
   3 C     6.0000    0    12.011   32.182036   31.558426   32.730057
   4 C     6.0000    0    12.011   29.668700   30.349002   33.618228
   5 H     1.0000    0     1.008   28.289200   26.739625   32.919029
   6 H     1.0000    0     1.008   27.835666   28.799426   30.292310
   7 H     1.0000    0     1.008   31.501735   27.268748   28.421481
   8 H     1.0000    0     1.008   32.257625   25.492406   31.274968
   9 H     1.0000    0     1.008   34.071762   30.670255   29.290755
  10 H     1.0000    0     1.008   35.262290   28.988399   31.974166
  11 H     1.0000    0     1.008   31.822988   33.353666   31.766296
  12 H     1.0000    0     1.008   33.429255   32.238728   34.204043
  13 H     1.0000    0     1.008   28.062433   31.520632   33.334769
  14 H     1.0000    0     1.008   29.725392   29.952159   35.621338
  15 C     6.0000    0    12.011   41.819639   31.142687   24.717618
  16 C     6.0000    0    12.011   39.570865   31.426146   26.399474
  17 C     6.0000    0    12.011   37.756728   33.353666   25.152255
  18 C     6.0000    0    12.011   38.626002   33.278077   22.317666
  19 C     6.0000    0    12.011   41.101543   31.974166   22.034207
  20 H     1.0000    0     1.008   42.405454   29.215166   24.471953
  21 H     1.0000    0     1.008   43.425907   32.333214   25.435714
  22 H     1.0000    0     1.008   40.270064   32.333214   28.270303
  23 H     1.0000    0     1.008   38.814975   29.668700   26.796317
  24 H     1.0000    0     1.008   38.229160   35.167803   25.945940
  25 H     1.0000    0     1.008   35.772516   32.824543   25.662481
  26 H     1.0000    0     1.008   39.060639   35.337879   21.731851
  27 H     1.0000    0     1.008   37.208708   32.408803   20.957063
  28 H     1.0000    0     1.008   42.518838   33.296974   21.429494
  29 H     1.0000    0     1.008   41.101543   30.462385   20.805885
  30 C     6.0000    0    12.011   42.216482   27.665591   31.218276
  31 C     6.0000    0    12.011   41.063749   29.517522   33.013516
  32 C     6.0000    0    12.011   43.047961   31.445043   34.052865
  33 C     6.0000    0    12.011   45.447914   30.953714   32.427700
  34 C     6.0000    0    12.011   44.937687   28.629351   30.632461
  35 H     1.0000    0     1.008   41.007057   27.590002   29.517522
  36 H     1.0000    0     1.008   42.329865   25.775864   32.049755
  37 H     1.0000    0     1.008   40.081091   28.591556   34.449707
  38 H     1.0000    0     1.008   39.570865   30.462385   32.295420
  39 H     1.0000    0     1.008   43.312523   31.256070   36.188255
  40 H     1.0000    0     1.008   42.329865   33.296974   33.391461
  41 H     1.0000    0     1.008   47.148667   30.519077   33.448153
  42 H     1.0000    0     1.008   45.655783   32.597776   31.104892
  43 H     1.0000    0     1.008   46.543955   27.268748   31.085995
  44 H     1.0000    0     1.008   45.183352   29.328550   28.610454
  45 C     6.0000    0    12.011   45.523503   32.767851   45.353427
  46 C     6.0000    0    12.011   45.920345   30.934817   43.104653
  47 C     6.0000    0    12.011   48.717140   30.367899   42.972372
  48 C     6.0000    0    12.011   50.002154   31.652913   45.240044
  49 C     6.0000    0    12.011   47.866763   32.881235   46.940797
  50 H     1.0000    0     1.008   43.841646   32.200933   46.449468
  51 H     1.0000    0     1.008   45.334530   34.581988   44.729818
  52 H     1.0000    0     1.008   45.353427   31.709605   41.385002
  53 H     1.0000    0     1.008   44.654229   29.460830   43.444804
  54 H     1.0000    0     1.008   49.529722   31.142687   41.271619
  55 H     1.0000    0     1.008   49.057290   28.308097   42.726708
  56 H     1.0000    0     1.008   51.192681   33.259180   44.597537
  57 H     1.0000    0     1.008   51.343859   30.311207   46.222701
  58 H     1.0000    0     1.008   48.112427   34.884344   47.413229
  59 H     1.0000    0     1.008   47.753379   31.728502   48.622653
  60 C     6.0000    0    12.011   34.752064   21.561775   27.382132
  61 C     6.0000    0    12.011   37.038632   23.470399   27.552207
  62 C     6.0000    0    12.011   38.607105   22.903481   29.952159
  63 C     6.0000    0    12.011   37.057529   20.919268   31.426146
  64 C     6.0000    0    12.011   34.978831   19.747638   29.800981
  65 H     1.0000    0     1.008   34.978831   20.673604   25.567995
  66 H     1.0000    0     1.008   33.070207   22.676714   27.249851
  67 H     1.0000    0     1.008   36.452817   25.435714   27.590002
  68 H     1.0000    0     1.008   38.002393   23.149145   25.719173
  69 H     1.0000    0     1.008   38.814975   24.679823   31.180481
  70 H     1.0000    0     1.008   40.553523   22.223179   29.498625
  71 H     1.0000    0     1.008   36.396125   21.542878   33.259180
  72 H     1.0000    0     1.008   38.323646   19.331898   31.766296
  73 H     1.0000    0     1.008   33.240283   19.653152   30.934817
  74 H     1.0000    0     1.008   35.526851   17.971296   28.893913
  75 C     6.0000    0    12.011   53.989476   30.178926   26.758522
  76 C     6.0000    0    12.011   55.520154   31.350557   24.490851
  77 C     6.0000    0    12.011   54.348524   30.349002   21.920823
  78 C     6.0000    0    12.011   51.891880   28.950604   22.525536
  79 C     6.0000    0    12.011   52.043058   28.629351   25.379022
  80 H     1.0000    0     1.008   52.987921   31.671810   27.684488
  81 H     1.0000    0     1.008   54.991030   29.007296   27.986844
  82 H     1.0000    0     1.008   57.542161   31.048200   24.415262
  83 H     1.0000    0     1.008   55.198900   33.296974   24.585337
  84 H     1.0000    0     1.008   55.444565   28.969502   20.938166
  85 H     1.0000    0     1.008   53.762709   31.860783   20.598015
  86 H     1.0000    0     1.008   51.872982   27.155365   21.637364
  87 H     1.0000    0     1.008   50.153332   30.027748   22.223179
  88 H     1.0000    0     1.008   52.269825   26.664036   25.983734
  89 H     1.0000    0     1.008   50.172229   29.063988   26.116015

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.568948692596     0.00000000     0.00000000
 C      2   1   0     1.579556899893   104.32090708     0.00000000
 C      3   2   1     1.552449677123   108.15321907     3.99570536
 C      4   3   2     1.548999677211   108.83356579     9.61126221
 H      1   2   3     1.088393311262   116.85514040   228.24842177
 H      1   2   3     1.110405331399   111.48914625   102.92394623
 H      2   1   3     1.100999545867   107.94422190   245.94529000
 H      2   1   3     1.095125563577   106.02779051   125.49905452
 H      3   2   1     1.106797181059   110.74688100   249.26607504
 H      3   2   1     1.054798558968   110.35374500   124.90317760
 H      4   3   2     1.094851588116   112.83068219   246.53259735
 H      4   3   2     1.083328205116   109.44216486   137.60432734
 H      5   4   3     1.062732327541   113.75797285   229.38642948
 H      5   4   3     1.081018038702   110.72954252   110.26914257
 C     10   3   2     4.767483612977   129.72193238   250.04314513
 C     16  10   3     1.493552811252    10.75978017   268.30163337
 C     17  16  10     1.548418548068   107.82694170   264.03111862
 C     18  17  16     1.569458505345   102.05634651    20.93097626
 C     19  18  17     1.488186816230   111.47844357   346.44861260
 H     16  10   3     1.073964617667   105.06278136    50.36973971
 H     16  10   3     1.124188596277   120.53378331   284.53471978
 H     17  16  21     1.160775602776   107.20473855   109.07042769
 H     17  16  21     1.033924562045   109.81237555   351.04317013
 H     18  17  16     1.077265055592   106.07938339   266.73306138
 H     18  17  16     1.119732110819   108.29288201   148.37175572
 H     19  18  17     1.156330402610   106.88779183   233.90966423
 H     19  18  17     1.136881700090   114.97615843   111.45272395
 H     20  19  18     1.074662737793   110.01935160   246.60338958
 H     20  19  18     1.030776406404   115.04982393   123.67432417
 C     23  17  16     3.097644266213   101.87488731   276.49736533
 C     31  23  17     1.494991638773    70.22339358   215.18847943
 C     32  31  23     1.563777477776   112.15423678   269.48201592
 C     33  32  31     1.555667059496   104.16444842     9.29212835
 C     31  23  17     1.558781575462    86.91214832   106.11469135
 H     31  23  17     1.105079182683    54.98025318   345.55341814
 H     31  23  17     1.094166349327   161.71486716   313.89169057
 H     32  31  23     1.043120319043   111.00554501   142.50694912
 H     32  31  23     1.009207609959   113.88504001    34.63362017
 H     33  32  31     1.143022309494   111.89341874   243.73638916
 H     33  32  31     1.107835727895   103.62510611   118.55441095
 H     34  33  32     1.074476616777   116.21568922   235.59889661
 H     34  33  32     1.122051692214   107.17698343   107.58599195
 H     35  31  23     1.139517441727   116.13427845   190.43071054
 H     35  31  23     1.139605194793   113.47411371   317.22946089
 C     40  33  32     5.052860575951   164.45629802   197.53333209
 C     46  40  33     1.549548321286    36.40293515   236.58628778
 C     47  46  40     1.511720873707   107.00572425   132.88719487
 C     48  47  46     1.537790622939   108.00064907     4.60297466
 C     46  40  33     1.498932953804   137.37401996   288.32056175
 H     46  40  33     1.103856874780   105.93904846   134.28005515
 H     46  40  33     1.020049018430    79.38434400    26.01997522
 H     47  46  40     1.042209192053   112.66076709    13.56699978
 H     47  46  40     1.043886967061   104.37918716   260.13730759
 H     48  47  46     1.078424777163   110.70518496   246.71898600
 H     48  47  46     1.112384825499   110.99499837   134.00888197
 H     49  48  47     1.111305538545   110.49682379   249.69232638
 H     49  48  47     1.130751962192   111.02994652   133.15259653
 H     50  46  40     1.096813566656   105.33539372   108.26098448
 H     50  46  40     1.080647953776   113.14172826   230.13903093
 C      9   2   1     3.211292574650   115.30506912   141.66124658
 C     61   9   2     1.578701998478    82.18897718    69.23202087
 C     62  61   9     1.546544535408   109.51492665    81.67941374
 C     63  62  61     1.543794027712   105.17541268   352.02245026
 C     64  63  62     1.527743433957   111.96548214    14.15967014
 H     61   9   2     1.075592859775   154.34750676   322.64759715
 H     61   9   2     1.070093453863    48.92639592   308.84939988
 H     62  61   9     1.085403150908   113.27530628   319.89862357
 H     62  61   9     1.109008566243   101.80232459   205.23965421
 H     63  62  61     1.148128912623   110.94713491   234.58772016
 H     63  62  61     1.117183959785   112.38910468   114.47034721
 H     64  63  62     1.082728036028   114.64837338   243.31694632
 H     64  63  62     1.089449402221   106.33374746   125.79252210
 H     65  64  63     1.099499886312   108.28455226   223.97214633
 H     65  64  63     1.094577544078   113.86659789    94.76545116
 C     45  35  31     4.783147499294   109.51507976   194.10678407
 C     76  45  35     1.574960316960   133.96356202   189.06159903
 C     77  76  45     1.585843624069   108.71026702   312.35616055
 C     78  77  76     1.529705854078   108.33218798     9.09258209
 C     76  45  35     1.505390314835    51.79445178   123.33452963
 H     76  45  35     1.070093453863    59.54275784   275.46736070
 H     76  45  35     1.042976509803   108.14743510    23.03858249
 H     77  76  45     1.082635672791   118.57239311   188.88612475
 H     77  76  45     1.045131570665   105.53665778    67.84685816
 H     78  77  76     1.067567328088   115.71192185   253.51309320
 H     78  77  76     1.107293998900   114.21349224   124.60100677
 H     79  78  77     1.059952829139   110.41582368   229.83667124
 H     79  78  77     1.094029250066   115.59567010    99.69597323
 H     80  76  45     1.094714574672   107.50164215   258.95881339
 H     80  76  45     1.088622983406   109.47613423     8.17595361

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.964883347181     0.00000000     0.00000000
 C      2   1   0     2.984929953744   104.32090708     0.00000000
 C      3   2   1     2.933704726457   108.15321907     3.99570536
 C      4   3   2     2.927185171461   108.83356579     9.61126221
 H      1   2   3     2.056765284277   116.85514040   228.24842177
 H      1   2   3     2.098361973991   111.48914625   102.92394623
 H      2   1   3     2.080587615261   107.94422190   245.94529000
 H      2   1   3     2.069487397417   106.02779051   125.49905452
 H      3   2   1     2.091543557997   110.74688100   249.26607504
 H      3   2   1     1.993280402903   110.35374500   124.90317760
 H      4   3   2     2.068969658828   112.83068219   246.53259735
 H      4   3   2     2.047193620822   109.44216486   137.60432734
 H      5   4   3     2.008273052717   113.75797285   229.38642948
 H      5   4   3     2.042828038976   110.72954252   110.26914257
 C     10   3   2     9.009238376483   129.72193238   250.04314513
 C     16  10   3     2.822405779815    10.75978017   268.30163337
 C     17  16  10     2.926086996532   107.82694170   264.03111862
 C     18  17  16     2.965846753656   102.05634651    20.93097626
 C     19  18  17     2.812265518786   111.47844357   346.44861260
 H     16  10   3     2.029499004912   105.06278136    50.36973971
 H     16  10   3     2.124408569842   120.53378331   284.53471978
 H     17  16  21     2.193547992184   107.20473855   109.07042769
 H     17  16  21     1.953834265400   109.81237555   351.04317013
 H     18  17  16     2.035735928713   106.07938339   266.73306138
 H     18  17  16     2.115987032806   108.29288201   148.37175572
 H     19  18  17     2.185147781260   106.88779183   233.90966423
 H     19  18  17     2.148395059837   114.97615843   111.45272395
 H     20  19  18     2.030818260758   110.01935160   246.60338958
 H     20  19  18     1.947885113412   115.04982393   123.67432417
 C     23  17  16     5.853699323453   101.87488731   276.49736533
 C     31  23  17     2.825124769782    70.22339358   215.18847943
 C     32  31  23     2.955111167391   112.15423678   269.48201592
 C     33  32  31     2.939784698009   104.16444842     9.29212835
 C     31  23  17     2.945670280226    86.91214832   106.11469135
 H     31  23  17     2.088297011569    54.98025318   345.55341814
 H     31  23  17     2.067674745181   161.71486716   313.89169057
 H     32  31  23     1.971211727719   111.00554501   142.50694912
 H     32  31  23     1.907125995093   113.88504001    34.63362017
 H     33  32  31     2.159999129905   111.89341874   243.73638916
 H     33  32  31     2.093506127094   103.62510611   118.55441095
 H     34  33  32     2.030466543010   116.21568922   235.59889661
 H     34  33  32     2.120370406387   107.17698343   107.58599195
 H     35  31  23     2.153375889691   116.13427845   190.43071054
 H     35  31  23     2.153541718953   113.47411371   317.22946089
 C     40  33  32     9.548522681435   164.45629802   197.53333209
 C     46  40  33     2.928221958508    36.40293515   236.58628778
 C     47  46  40     2.856738442237   107.00572425   132.88719487
 C     48  47  46     2.906003128667   108.00064907     4.60297466
 C     46  40  33     2.832572775799   137.37401996   288.32056175
 H     46  40  33     2.085987184381   105.93904846   134.28005515
 H     46  40  33     1.927613288008    79.38434400    26.01997522
 H     47  46  40     1.969489947236   112.66076709    13.56699978
 H     47  46  40     1.972660482515   104.37918716   260.13730759
 H     48  47  46     2.037927484874   110.70518496   246.71898600
 H     48  47  46     2.102102675723   110.99499837   134.00888197
 H     49  48  47     2.100063118959   110.49682379   249.69232638
 H     49  48  47     2.136811533936   111.02994652   133.15259653
 H     50  46  40     2.072677260949   105.33539372   108.26098448
 H     50  46  40     2.042128679819   113.14172826   230.13903093
 C      9   2   1     6.068463501983   115.30506912   141.66124658
 C     61   9   2     2.983314424199    82.18897718    69.23202087
 C     62  61   9     2.922545625833   109.51492665    81.67941374
 C     63  62  61     2.917347919559   105.17541268   352.02245026
 C     64  63  62     2.887016693076   111.96548214    14.15967014
 H     61   9   2     2.032575936577   154.34750676   322.64759715
 H     61   9   2     2.022183565503    48.92639592   308.84939988
 H     62  61   9     2.051114700110   113.27530628   319.89862357
 H     62  61   9     2.095722470372   101.80232459   205.23965421
 H     63  62  61     2.169649211294   110.94713491   234.58772016
 H     63  62  61     2.111171725203   112.38910468   114.47034721
 H     64  63  62     2.046059465610   114.64837338   243.31694632
 H     64  63  62     2.058761006962   106.33374746   125.79252210
 H     65  64  63     2.077753669407   108.28455226   223.97214633
 H     65  64  63     2.068451790648   113.86659789    94.76545116
 C     45  35  31     9.038838831815   109.51507976   194.10678407
 C     76  45  35     2.976243670849   133.96356202   189.06159903
 C     77  76  45     2.996810140715   108.71026702   312.35616055
 C     78  77  76     2.890725129663   108.33218798     9.09258209
 C     76  45  35     2.844775419696    51.79445178   123.33452963
 H     76  45  35     2.022183565503    59.54275784   275.46736070
 H     76  45  35     1.970939967640   108.14743510    23.03858249
 H     77  76  45     2.045884924389   118.57239311   188.88612475
 H     77  76  45     1.975012442471   105.53665778    67.84685816
 H     78  77  76     2.017409879608   115.71192185   253.51309320
 H     78  77  76     2.092482407656   114.21349224   124.60100677
 H     79  78  77     2.003020561948   110.41582368   229.83667124
 H     79  78  77     2.067415665124   115.59567010    99.69597323
 H     80  76  45     2.068710740943   107.50164215   258.95881339
 H     80  76  45     2.057199301730   109.47613423     8.17595361

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     73286
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    134858
          la=0 lb=0:  25692 shell pairs
          la=1 lb=0:  23161 shell pairs
          la=1 lb=1:   5284 shell pairs
          la=2 lb=0:   8451 shell pairs
          la=2 lb=1:   3734 shell pairs
          la=2 lb=2:    702 shell pairs
          la=3 lb=0:   3855 shell pairs
          la=3 lb=1:   1688 shell pairs
          la=3 lb=2:    588 shell pairs
          la=3 lb=3:    131 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2813.198791065271 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 109.5 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            ....   2813.1987910653 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                        ... 6.380e-05
Time for diagonalization                   ...    0.248 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.248 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.842 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 (   1.1 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 (   2.7 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                  ...    46974
Total number of batches                      ...      794
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
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                  ...    95735
Total number of batches                      ...     1538
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1064
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                  ...   206625
Total number of batches                      ...     3272
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2296
UseSFitting                                  ... on

Time for X-Grid setup             =    4.240 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3874879311   0.000000000000 0.03224668  0.00042639  0.2193391 0.7000
  1  -1170.0257871583  -0.638299227203 0.02546409  0.00034171  0.1631047 0.7000
                               ***Turning on DIIS***
  2  -1170.4038754720  -0.378088313690 0.01852985  0.00022769  0.1209245 0.7000
  3  -1174.7732500025  -4.369374530506 0.04553626  0.00049346  0.0891835 0.0000
  4  -1170.9571843479   3.816065654665 0.00666517  0.00009225  0.0077774 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  -1171.20280819  -0.2456238403  0.001250  0.001250  0.002765  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17849586   0.0243123281  0.000431  0.000527  0.002760  0.000038
  7  -1171.17862744  -0.0001315773  0.000173  0.000340  0.001077  0.000015
  8  -1171.17864793  -0.0000204930  0.000057  0.000056  0.000335  0.000004
  9  -1171.17864918  -0.0000012528  0.000010  0.000012  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.599045453 Eh
New exchange energy                            =   -177.598848322 Eh
Exchange energy change after final integration =      0.000197131 Eh
Total energy after final integration           =  -1171.178452050 Eh
Final COS-X integration done in                =    39.119 sec

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

Total Energy       :        -1171.17845205 Eh          -31869.38589 eV

Components:
Nuclear Repulsion  :         2813.19879107 Eh           76551.03088 eV
Electronic Energy  :        -3984.37724312 Eh         -108420.41677 eV
One Electron Energy:        -7179.33475950 Eh         -195359.63070 eV
Two Electron Energy:         3194.95751639 Eh           86939.21393 eV
Max COSX asymmetry :            0.00000768 Eh               0.00021 eV

Virial components:
Potential Energy   :        -2342.03210547 Eh          -63729.93356 eV
Kinetic Energy     :         1170.85365342 Eh           31860.54767 eV
Virial Ratio       :            2.00027740


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

  Last Energy change         ...    2.0918e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9886e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3341e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9215e-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     -11.220972      -305.3382 
   1   2.0000     -11.219915      -305.3094 
   2   2.0000     -11.219657      -305.3024 
   3   2.0000     -11.218637      -305.2746 
   4   2.0000     -11.218539      -305.2720 
   5   2.0000     -11.217208      -305.2358 
   6   2.0000     -11.217099      -305.2328 
   7   2.0000     -11.216916      -305.2278 
   8   2.0000     -11.213786      -305.1426 
   9   2.0000     -11.213648      -305.1389 
  10   2.0000     -11.210285      -305.0474 
  11   2.0000     -11.208850      -305.0083 
  12   2.0000     -11.208494      -304.9986 
  13   2.0000     -11.208365      -304.9951 
  14   2.0000     -11.208056      -304.9867 
  15   2.0000     -11.207884      -304.9820 
  16   2.0000     -11.207225      -304.9641 
  17   2.0000     -11.206894      -304.9551 
  18   2.0000     -11.206155      -304.9350 
  19   2.0000     -11.205886      -304.9277 
  20   2.0000     -11.205444      -304.9156 
  21   2.0000     -11.205068      -304.9054 
  22   2.0000     -11.203754      -304.8697 
  23   2.0000     -11.201378      -304.8050 
  24   2.0000     -11.199516      -304.7543 
  25   2.0000     -11.195502      -304.6451 
  26   2.0000     -11.194019      -304.6047 
  27   2.0000     -11.193950      -304.6029 
  28   2.0000     -11.193570      -304.5925 
  29   2.0000     -11.185971      -304.3857 
  30   2.0000      -1.118308       -30.4307 
  31   2.0000      -1.110423       -30.2161 
  32   2.0000      -1.107466       -30.1357 
  33   2.0000      -1.100128       -29.9360 
  34   2.0000      -1.097890       -29.8751 
  35   2.0000      -1.094782       -29.7905 
  36   2.0000      -0.973517       -26.4908 
  37   2.0000      -0.971940       -26.4478 
  38   2.0000      -0.971330       -26.4312 
  39   2.0000      -0.965404       -26.2700 
  40   2.0000      -0.961012       -26.1505 
  41   2.0000      -0.959490       -26.1090 
  42   2.0000      -0.954884       -25.9837 
  43   2.0000      -0.954746       -25.9800 
  44   2.0000      -0.954374       -25.9698 
  45   2.0000      -0.952694       -25.9241 
  46   2.0000      -0.949726       -25.8434 
  47   2.0000      -0.943910       -25.6851 
  48   2.0000      -0.783597       -21.3228 
  49   2.0000      -0.778202       -21.1759 
  50   2.0000      -0.776706       -21.1352 
  51   2.0000      -0.775581       -21.1046 
  52   2.0000      -0.773123       -21.0378 
  53   2.0000      -0.769780       -20.9468 
  54   2.0000      -0.768653       -20.9161 
  55   2.0000      -0.766965       -20.8702 
  56   2.0000      -0.761668       -20.7260 
  57   2.0000      -0.760511       -20.6946 
  58   2.0000      -0.756323       -20.5806 
  59   2.0000      -0.749787       -20.4028 
  60   2.0000      -0.665195       -18.1009 
  61   2.0000      -0.662150       -18.0180 
  62   2.0000      -0.659498       -17.9458 
  63   2.0000      -0.656119       -17.8539 
  64   2.0000      -0.655046       -17.8247 
  65   2.0000      -0.650992       -17.7144 
  66   2.0000      -0.638334       -17.3699 
  67   2.0000      -0.635884       -17.3033 
  68   2.0000      -0.631355       -17.1801 
  69   2.0000      -0.630768       -17.1641 
  70   2.0000      -0.628630       -17.1059 
  71   2.0000      -0.617826       -16.8119 
  72   2.0000      -0.591315       -16.0905 
  73   2.0000      -0.587794       -15.9947 
  74   2.0000      -0.579334       -15.7645 
  75   2.0000      -0.577500       -15.7146 
  76   2.0000      -0.575695       -15.6655 
  77   2.0000      -0.574730       -15.6392 
  78   2.0000      -0.571103       -15.5405 
  79   2.0000      -0.570337       -15.5197 
  80   2.0000      -0.569184       -15.4883 
  81   2.0000      -0.568266       -15.4633 
  82   2.0000      -0.567781       -15.4501 
  83   2.0000      -0.564158       -15.3515 
  84   2.0000      -0.492476       -13.4009 
  85   2.0000      -0.482114       -13.1190 
  86   2.0000      -0.481991       -13.1156 
  87   2.0000      -0.481802       -13.1105 
  88   2.0000      -0.480867       -13.0851 
  89   2.0000      -0.480032       -13.0623 
  90   2.0000      -0.478639       -13.0244 
  91   2.0000      -0.478061       -13.0087 
  92   2.0000      -0.473597       -12.8872 
  93   2.0000      -0.473246       -12.8777 
  94   2.0000      -0.472924       -12.8689 
  95   2.0000      -0.471121       -12.8198 
  96   2.0000      -0.469823       -12.7845 
  97   2.0000      -0.468621       -12.7518 
  98   2.0000      -0.466144       -12.6844 
  99   2.0000      -0.463670       -12.6171 
 100   2.0000      -0.462550       -12.5866 
 101   2.0000      -0.457389       -12.4462 
 102   2.0000      -0.456180       -12.4133 
 103   2.0000      -0.455640       -12.3986 
 104   2.0000      -0.453117       -12.3299 
 105   2.0000      -0.451225       -12.2784 
 106   2.0000      -0.450563       -12.2604 
 107   2.0000      -0.448805       -12.2126 
 108   2.0000      -0.446088       -12.1387 
 109   2.0000      -0.443812       -12.0767 
 110   2.0000      -0.441676       -12.0186 
 111   2.0000      -0.440776       -11.9941 
 112   2.0000      -0.439547       -11.9607 
 113   2.0000      -0.437188       -11.8965 
 114   2.0000      -0.433640       -11.7999 
 115   2.0000      -0.433118       -11.7857 
 116   2.0000      -0.432449       -11.7675 
 117   2.0000      -0.431272       -11.7355 
 118   2.0000      -0.430232       -11.7072 
 119   2.0000      -0.424956       -11.5636 
 120   0.0000       0.106209         2.8901 
 121   0.0000       0.118525         3.2252 
 122   0.0000       0.124135         3.3779 
 123   0.0000       0.130019         3.5380 
 124   0.0000       0.136284         3.7085 
 125   0.0000       0.138155         3.7594 
 126   0.0000       0.150932         4.1071 
 127   0.0000       0.152138         4.1399 
 128   0.0000       0.154652         4.2083 
 129   0.0000       0.157365         4.2821 
 130   0.0000       0.161795         4.4027 
 131   0.0000       0.164817         4.4849 
 132   0.0000       0.168967         4.5978 
 133   0.0000       0.169604         4.6152 
 134   0.0000       0.171620         4.6700 
 135   0.0000       0.172923         4.7055 
 136   0.0000       0.175024         4.7626 
 137   0.0000       0.181211         4.9310 
 138   0.0000       0.182918         4.9774 
 139   0.0000       0.187338         5.0977 
 140   0.0000       0.190111         5.1732 
 141   0.0000       0.191624         5.2143 
 142   0.0000       0.195733         5.3262 
 143   0.0000       0.197851         5.3838 
 144   0.0000       0.199596         5.4313 
 145   0.0000       0.201429         5.4812 
 146   0.0000       0.202876         5.5205 
 147   0.0000       0.204582         5.5670 
 148   0.0000       0.206668         5.6237 
 149   0.0000       0.207795         5.6544 
 150   0.0000       0.213178         5.8009 
 151   0.0000       0.215779         5.8716 
 152   0.0000       0.217933         5.9303 
 153   0.0000       0.220321         5.9952 
 154   0.0000       0.220478         5.9995 
 155   0.0000       0.221553         6.0288 
 156   0.0000       0.225778         6.1437 
 157   0.0000       0.232384         6.3235 
 158   0.0000       0.236120         6.4251 
 159   0.0000       0.241096         6.5605 
 160   0.0000       0.244440         6.6515 
 161   0.0000       0.250344         6.8122 
 162   0.0000       0.252484         6.8704 
 163   0.0000       0.255863         6.9624 
 164   0.0000       0.257816         7.0155 
 165   0.0000       0.260046         7.0762 
 166   0.0000       0.263159         7.1609 
 167   0.0000       0.266253         7.2451 
 168   0.0000       0.269895         7.3442 
 169   0.0000       0.273634         7.4460 
 170   0.0000       0.275435         7.4950 
 171   0.0000       0.276317         7.5190 
 172   0.0000       0.279993         7.6190 
 173   0.0000       0.280393         7.6299 
 174   0.0000       0.282334         7.6827 
 175   0.0000       0.283633         7.7180 
 176   0.0000       0.286420         7.7939 
 177   0.0000       0.288485         7.8501 
 178   0.0000       0.290261         7.8984 
 179   0.0000       0.290732         7.9112 
 180   0.0000       0.294344         8.0095 
 181   0.0000       0.296230         8.0608 
 182   0.0000       0.297067         8.0836 
 183   0.0000       0.302344         8.2272 
 184   0.0000       0.305769         8.3204 
 185   0.0000       0.306916         8.3516 
 186   0.0000       0.307266         8.3611 
 187   0.0000       0.311354         8.4724 
 188   0.0000       0.314443         8.5564 
 189   0.0000       0.317698         8.6450 
 190   0.0000       0.319805         8.7023 
 191   0.0000       0.321755         8.7554 
 192   0.0000       0.323069         8.7912 
 193   0.0000       0.326248         8.8777 
 194   0.0000       0.327996         8.9252 
 195   0.0000       0.331353         9.0166 
 196   0.0000       0.334179         9.0935 
 197   0.0000       0.334702         9.1077 
 198   0.0000       0.337800         9.1920 
 199   0.0000       0.344618         9.3775 
 200   0.0000       0.345935         9.4134 
 201   0.0000       0.348906         9.4942 
 202   0.0000       0.350933         9.5494 
 203   0.0000       0.354178         9.6377 
 204   0.0000       0.355924         9.6852 
 205   0.0000       0.362548         9.8654 
 206   0.0000       0.362836         9.8733 
 207   0.0000       0.365187         9.9372 
 208   0.0000       0.365901         9.9567 
 209   0.0000       0.369311        10.0495 
 210   0.0000       0.370633        10.0854 
 211   0.0000       0.373126        10.1533 
 212   0.0000       0.373644        10.1674 
 213   0.0000       0.378157        10.2902 
 214   0.0000       0.384507        10.4630 
 215   0.0000       0.385841        10.4993 
 216   0.0000       0.386921        10.5287 
 217   0.0000       0.394343        10.7306 
 218   0.0000       0.398493        10.8435 
 219   0.0000       0.401896        10.9361 
 220   0.0000       0.402248        10.9457 
 221   0.0000       0.407202        11.0805 
 222   0.0000       0.408839        11.1251 
 223   0.0000       0.411917        11.2088 
 224   0.0000       0.414894        11.2898 
 225   0.0000       0.423827        11.5329 
 226   0.0000       0.426987        11.6189 
 227   0.0000       0.432084        11.7576 
 228   0.0000       0.438870        11.9423 
 229   0.0000       0.444723        12.1015 
 230   0.0000       0.447536        12.1781 
 231   0.0000       0.451815        12.2945 
 232   0.0000       0.452483        12.3127 
 233   0.0000       0.453904        12.3513 
 234   0.0000       0.457439        12.4475 
 235   0.0000       0.463967        12.6252 
 236   0.0000       0.464289        12.6340 
 237   0.0000       0.473487        12.8842 
 238   0.0000       0.474884        12.9223 
 239   0.0000       0.476648        12.9703 
 240   0.0000       0.479789        13.0557 
 241   0.0000       0.485248        13.2043 
 242   0.0000       0.492811        13.4101 
 243   0.0000       0.494218        13.4483 
 244   0.0000       0.501969        13.6593 
 245   0.0000       0.504919        13.7395 
 246   0.0000       0.507638        13.8135 
 247   0.0000       0.510999        13.9050 
 248   0.0000       0.516403        14.0520 
 249   0.0000       0.516971        14.0675 
 250   0.0000       0.518607        14.1120 
 251   0.0000       0.519785        14.1441 
 252   0.0000       0.523788        14.2530 
 253   0.0000       0.527053        14.3418 
 254   0.0000       0.530401        14.4329 
 255   0.0000       0.536362        14.5951 
 256   0.0000       0.537048        14.6138 
 257   0.0000       0.537325        14.6214 
 258   0.0000       0.539724        14.6866 
 259   0.0000       0.541752        14.7418 
 260   0.0000       0.544339        14.8122 
 261   0.0000       0.546623        14.8744 
 262   0.0000       0.548752        14.9323 
 263   0.0000       0.551677        15.0119 
 264   0.0000       0.554663        15.0932 
 265   0.0000       0.555942        15.1279 
 266   0.0000       0.556719        15.1491 
 267   0.0000       0.557581        15.1725 
 268   0.0000       0.561615        15.2823 
 269   0.0000       0.565037        15.3754 
 270   0.0000       0.566474        15.4146 
 271   0.0000       0.570081        15.5127 
 272   0.0000       0.572990        15.5919 
 273   0.0000       0.574596        15.6355 
 274   0.0000       0.575294        15.6546 
 275   0.0000       0.578182        15.7331 
 276   0.0000       0.579752        15.7758 
 277   0.0000       0.581321        15.8185 
 278   0.0000       0.584847        15.9145 
 279   0.0000       0.585934        15.9441 
 280   0.0000       0.587910        15.9978 
 281   0.0000       0.590425        16.0663 
 282   0.0000       0.592061        16.1108 
 283   0.0000       0.592362        16.1190 
 284   0.0000       0.594898        16.1880 
 285   0.0000       0.596500        16.2316 
 286   0.0000       0.597328        16.2541 
 287   0.0000       0.599097        16.3023 
 288   0.0000       0.600940        16.3524 
 289   0.0000       0.601945        16.3798 
 290   0.0000       0.604160        16.4400 
 291   0.0000       0.607295        16.5253 
 292   0.0000       0.611132        16.6297 
 293   0.0000       0.611580        16.6419 
 294   0.0000       0.613887        16.7047 
 295   0.0000       0.615616        16.7518 
 296   0.0000       0.617156        16.7937 
 297   0.0000       0.618315        16.8252 
 298   0.0000       0.621220        16.9042 
 299   0.0000       0.623879        16.9766 
 300   0.0000       0.625102        17.0099 
 301   0.0000       0.628939        17.1143 
 302   0.0000       0.631648        17.1880 
 303   0.0000       0.633567        17.2402 
 304   0.0000       0.633834        17.2475 
 305   0.0000       0.636250        17.3132 
 306   0.0000       0.637162        17.3381 
 307   0.0000       0.639014        17.3885 
 308   0.0000       0.640437        17.4272 
 309   0.0000       0.646586        17.5945 
 310   0.0000       0.647290        17.6137 
 311   0.0000       0.650455        17.6998 
 312   0.0000       0.655886        17.8476 
 313   0.0000       0.658277        17.9126 
 314   0.0000       0.659485        17.9455 
 315   0.0000       0.664817        18.0906 
 316   0.0000       0.666146        18.1267 
 317   0.0000       0.670171        18.2363 
 318   0.0000       0.672801        18.3078 
 319   0.0000       0.673572        18.3288 
 320   0.0000       0.677957        18.4482 
 321   0.0000       0.679834        18.4992 
 322   0.0000       0.682549        18.5731 
 323   0.0000       0.684573        18.6282 
 324   0.0000       0.686292        18.6749 
 325   0.0000       0.693432        18.8692 
 326   0.0000       0.697046        18.9676 
 327   0.0000       0.699872        19.0445 
 328   0.0000       0.700944        19.0737 
 329   0.0000       0.702463        19.1150 
 330   0.0000       0.704880        19.1808 
 331   0.0000       0.707388        19.2490 
 332   0.0000       0.708286        19.2734 
 333   0.0000       0.712344        19.3839 
 334   0.0000       0.716204        19.4889 
 335   0.0000       0.716724        19.5031 
 336   0.0000       0.719654        19.5828 
 337   0.0000       0.723605        19.6903 
 338   0.0000       0.724320        19.7098 
 339   0.0000       0.728343        19.8192 
 340   0.0000       0.733445        19.9581 
 341   0.0000       0.737313        20.0633 
 342   0.0000       0.739302        20.1174 
 343   0.0000       0.741929        20.1889 
 344   0.0000       0.744816        20.2675 
 345   0.0000       0.746987        20.3266 
 346   0.0000       0.749467        20.3940 
 347   0.0000       0.756135        20.5755 
 348   0.0000       0.760557        20.6958 
 349   0.0000       0.765263        20.8239 
 350   0.0000       0.767094        20.8737 
 351   0.0000       0.773982        21.0611 
 352   0.0000       0.776359        21.1258 
 353   0.0000       0.780525        21.2392 
 354   0.0000       0.781946        21.2778 
 355   0.0000       0.785144        21.3648 
 356   0.0000       0.791034        21.5251 
 357   0.0000       0.799651        21.7596 
 358   0.0000       0.810729        22.0611 
 359   0.0000       0.814990        22.1770 
 360   0.0000       0.820997        22.3405 
 361   0.0000       0.823699        22.4140 
 362   0.0000       0.828456        22.5434 
 363   0.0000       0.830699        22.6045 
 364   0.0000       0.833922        22.6922 
 365   0.0000       0.843905        22.9638 
 366   0.0000       0.845704        23.0128 
 367   0.0000       0.846329        23.0298 
 368   0.0000       0.851421        23.1683 
 369   0.0000       0.854518        23.2526 
 370   0.0000       0.858509        23.3612 
 371   0.0000       0.864026        23.5113 
 372   0.0000       0.866527        23.5794 
 373   0.0000       0.870634        23.6911 
 374   0.0000       0.876390        23.8478 
 375   0.0000       0.879851        23.9420 
 376   0.0000       0.889006        24.1911 
 377   0.0000       0.890660        24.2361 
 378   0.0000       0.891760        24.2660 
 379   0.0000       0.896560        24.3966 
 380   0.0000       0.901715        24.5369 
 381   0.0000       0.905377        24.6366 
 382   0.0000       0.911481        24.8027 
 383   0.0000       0.918780        25.0013 
 384   0.0000       0.922875        25.1127 
 385   0.0000       0.927567        25.2404 
 386   0.0000       0.933644        25.4057 
 387   0.0000       0.945060        25.7164 
 388   0.0000       0.947945        25.7949 
 389   0.0000       0.953241        25.9390 
 390   0.0000       0.956587        26.0301 
 391   0.0000       0.970405        26.4061 
 392   0.0000       0.984497        26.7895 
 393   0.0000       0.989426        26.9237 
 394   0.0000       1.009621        27.4732 
 395   0.0000       1.021429        27.7945 
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 1028   0.0000       3.855805       104.9218 
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 1064   0.0000       4.069872       110.7469 
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 1077   0.0000       4.159285       113.1799 
 1078   0.0000       4.159799       113.1939 
 1079   0.0000       4.164839       113.3310 
 1080   0.0000       4.166984       113.3894 
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 1083   0.0000       4.182900       113.8225 
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 1086   0.0000       4.196469       114.1917 
 1087   0.0000       4.198807       114.2553 
 1088   0.0000       4.201528       114.3294 
 1089   0.0000       4.208513       114.5195 
 1090   0.0000       4.216667       114.7413 
 1091   0.0000       4.220863       114.8555 
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 1093   0.0000       4.226208       115.0010 
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 1118   0.0000       4.340092       118.0999 
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 1127   0.0000       4.379691       119.1774 
 1128   0.0000       4.382538       119.2549 
 1129   0.0000       4.384412       119.3059 
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 1133   0.0000       4.420392       120.2850 
 1134   0.0000       4.433241       120.6346 
 1135   0.0000       4.435447       120.6947 
 1136   0.0000       4.440633       120.8358 
 1137   0.0000       4.449431       121.0752 
 1138   0.0000       4.454685       121.2181 
 1139   0.0000       4.457404       121.2921 
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 1146   0.0000       4.511864       122.7740 
 1147   0.0000       4.512802       122.7996 
 1148   0.0000       4.514603       122.8486 
 1149   0.0000       4.529194       123.2456 
 1150   0.0000       4.531950       123.3206 
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 1155   0.0000       4.572981       124.4371 
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 1157   0.0000       4.581772       124.6763 
 1158   0.0000       4.585692       124.7830 
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 1160   0.0000       4.598370       125.1280 
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 1167   0.0000       4.639706       126.2528 
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 1186   0.0000       4.775683       129.9530 
 1187   0.0000       4.778002       130.0160 
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 1197   0.0000       4.835245       131.5737 
 1198   0.0000       4.844035       131.8129 
 1199   0.0000       4.851800       132.0242 
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 1203   0.0000       4.903863       133.4409 
 1204   0.0000       4.912760       133.6830 
 1205   0.0000       4.927720       134.0901 
 1206   0.0000       4.992760       135.8599 
 1207   0.0000       5.012880       136.4074 
 1208   0.0000       5.053892       137.5234 
 1209   0.0000       5.063296       137.7793 
 1210   0.0000       5.070391       137.9724 
 1211   0.0000       5.077209       138.1579 
 1212   0.0000       5.078230       138.1857 
 1213   0.0000       5.092750       138.5808 
 1214   0.0000       5.105903       138.9387 
 1215   0.0000       5.107958       138.9946 
 1216   0.0000       5.111156       139.0816 
 1217   0.0000       5.114347       139.1685 
 1218   0.0000       5.119094       139.2976 
 1219   0.0000       5.120417       139.3336 
 1220   0.0000       5.126697       139.5045 
 1221   0.0000       5.137520       139.7990 
 1222   0.0000       5.150926       140.1638 
 1223   0.0000       5.182443       141.0214 
 1224   0.0000       5.188521       141.1868 
 1225   0.0000       5.216366       141.9445 
 1226   0.0000       5.220918       142.0684 
 1227   0.0000       5.223901       142.1496 
 1228   0.0000       5.226528       142.2211 
 1229   0.0000       5.228461       142.2736 
 1230   0.0000       5.242607       142.6586 
 1231   0.0000       5.249761       142.8533 
 1232   0.0000       5.252588       142.9302 
 1233   0.0000       5.257364       143.0601 
 1234   0.0000       5.260280       143.1395 
 1235   0.0000       5.264630       143.2579 
 1236   0.0000       5.287015       143.8670 
 1237   0.0000       5.292305       144.0109 
 1238   0.0000       5.300173       144.2250 
 1239   0.0000       5.301641       144.2650 
 1240   0.0000       5.315445       144.6406 
 1241   0.0000       5.317723       144.7026 
 1242   0.0000       5.331552       145.0789 
 1243   0.0000       5.350335       145.5900 
 1244   0.0000       5.358747       145.8189 
 1245   0.0000       5.372432       146.1913 
 1246   0.0000       5.376956       146.3144 
 1247   0.0000       5.388299       146.6231 
 1248   0.0000       5.392147       146.7278 
 1249   0.0000       5.394042       146.7793 
 1250   0.0000       5.403929       147.0484 
 1251   0.0000       5.406656       147.1226 
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 1253   0.0000       5.432337       147.8214 
 1254   0.0000       5.437438       147.9602 
 1255   0.0000       5.448164       148.2521 
 1256   0.0000       5.454885       148.4350 
 1257   0.0000       5.468304       148.8001 
 1258   0.0000       5.489620       149.3802 
 1259   0.0000       5.519135       150.1833 
 1260   0.0000      23.271037       633.2371 
 1261   0.0000      23.299719       634.0176 
 1262   0.0000      23.303171       634.1115 
 1263   0.0000      23.326079       634.7349 
 1264   0.0000      23.329118       634.8176 
 1265   0.0000      23.334091       634.9529 
 1266   0.0000      23.508076       639.6873 
 1267   0.0000      23.548490       640.7870 
 1268   0.0000      23.562361       641.1644 
 1269   0.0000      23.566140       641.2673 
 1270   0.0000      23.580492       641.6578 
 1271   0.0000      23.586836       641.8304 
 1272   0.0000      23.604183       642.3025 
 1273   0.0000      23.609646       642.4511 
 1274   0.0000      23.610334       642.4698 
 1275   0.0000      23.632027       643.0601 
 1276   0.0000      23.639791       643.2714 
 1277   0.0000      23.654287       643.6659 
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 1279   0.0000      23.672345       644.1572 
 1280   0.0000      23.676876       644.2805 
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 1283   0.0000      23.715579       645.3337 
 1284   0.0000      23.734781       645.8562 
 1285   0.0000      23.775374       646.9608 
 1286   0.0000      23.791785       647.4074 
 1287   0.0000      23.800051       647.6323 
 1288   0.0000      23.807011       647.8217 
 1289   0.0000      23.921189       650.9286 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.162826
   1 C :   -0.192103
   2 C :   -0.101106
   3 C :   -0.207099
   4 C :   -0.144514
   5 H :    0.085088
   6 H :    0.083200
   7 H :    0.084234
   8 H :    0.092075
   9 H :    0.054640
  10 H :    0.069542
  11 H :    0.085012
  12 H :    0.085591
  13 H :    0.074282
  14 H :    0.089364
  15 C :   -0.223802
  16 C :   -0.111687
  17 C :   -0.140660
  18 C :   -0.188256
  19 C :   -0.104982
  20 H :    0.086814
  21 H :    0.077390
  22 H :    0.056451
  23 H :    0.051759
  24 H :    0.083170
  25 H :    0.093265
  26 H :    0.073972
  27 H :    0.091859
  28 H :    0.072456
  29 H :    0.081377
  30 C :   -0.130502
  31 C :   -0.218964
  32 C :   -0.124768
  33 C :   -0.168106
  34 C :   -0.199995
  35 H :    0.078480
  36 H :    0.093837
  37 H :    0.080445
  38 H :    0.088070
  39 H :    0.094206
  40 H :    0.075643
  41 H :    0.089268
  42 H :    0.071536
  43 H :    0.086236
  44 H :    0.087583
  45 C :   -0.141617
  46 C :   -0.141640
  47 C :   -0.169158
  48 C :   -0.193881
  49 C :   -0.147779
  50 H :    0.079014
  51 H :    0.069579
  52 H :    0.069249
  53 H :    0.077330
  54 H :    0.080353
  55 H :    0.087228
  56 H :    0.079337
  57 H :    0.092361
  58 H :    0.082922
  59 H :    0.076578
  60 C :   -0.178431
  61 C :   -0.179359
  62 C :   -0.187904
  63 C :   -0.140330
  64 C :   -0.158479
  65 H :    0.085248
  66 H :    0.088541
  67 H :    0.081795
  68 H :    0.082379
  69 H :    0.073814
  70 H :    0.090646
  71 H :    0.093307
  72 H :    0.074405
  73 H :    0.089463
  74 H :    0.088010
  75 C :   -0.129690
  76 C :   -0.168779
  77 C :   -0.168200
  78 C :   -0.137840
  79 C :   -0.176232
  80 H :    0.075251
  81 H :    0.087235
  82 H :    0.090033
  83 H :    0.080459
  84 H :    0.079831
  85 H :    0.080265
  86 H :    0.077367
  87 H :    0.076854
  88 H :    0.071185
  89 H :    0.061810
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.237439
   1 C :   -0.231234
   2 C :   -0.231465
   3 C :   -0.243890
   4 C :   -0.239490
   5 H :    0.119789
   6 H :    0.122009
   7 H :    0.123282
   8 H :    0.122427
   9 H :    0.126028
  10 H :    0.111983
  11 H :    0.118894
  12 H :    0.115842
  13 H :    0.117228
  14 H :    0.114398
  15 C :   -0.252134
  16 C :   -0.257120
  17 C :   -0.225981
  18 C :   -0.245943
  19 C :   -0.249517
  20 H :    0.124081
  21 H :    0.126512
  22 H :    0.137724
  23 H :    0.106616
  24 H :    0.121812
  25 H :    0.121685
  26 H :    0.134485
  27 H :    0.127030
  28 H :    0.123634
  29 H :    0.109885
  30 C :   -0.255673
  31 C :   -0.259929
  32 C :   -0.227831
  33 C :   -0.242443
  34 C :   -0.235699
  35 H :    0.128624
  36 H :    0.125401
  37 H :    0.113568
  38 H :    0.103115
  39 H :    0.125123
  40 H :    0.127843
  41 H :    0.113275
  42 H :    0.124508
  43 H :    0.122977
  44 H :    0.123442
  45 C :   -0.242211
  46 C :   -0.234141
  47 C :   -0.248822
  48 C :   -0.231337
  49 C :   -0.239510
  50 H :    0.123979
  51 H :    0.112537
  52 H :    0.113364
  53 H :    0.114518
  54 H :    0.121857
  55 H :    0.123100
  56 H :    0.122695
  57 H :    0.122385
  58 H :    0.123232
  59 H :    0.118220
  60 C :   -0.227293
  61 C :   -0.246153
  62 C :   -0.247367
  63 C :   -0.254661
  64 C :   -0.231108
  65 H :    0.111705
  66 H :    0.109096
  67 H :    0.113772
  68 H :    0.120504
  69 H :    0.138253
  70 H :    0.123633
  71 H :    0.116945
  72 H :    0.127391
  73 H :    0.121900
  74 H :    0.125193
  75 C :   -0.227382
  76 C :   -0.215935
  77 C :   -0.234223
  78 C :   -0.244871
  79 C :   -0.263719
  80 H :    0.122238
  81 H :    0.112563
  82 H :    0.115658
  83 H :    0.113510
  84 H :    0.117132
  85 H :    0.123593
  86 H :    0.117317
  87 H :    0.122830
  88 H :    0.120470
  89 H :    0.121708

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788404  s :     2.788404
      pz      :     1.008126  p :     3.021911
      px      :     1.000319
      py      :     1.013467
      dz2     :     0.052411  d :     0.388903
      dxz     :     0.103469
      dyz     :     0.082405
      dx2y2   :     0.065922
      dxy     :     0.084697
      f0      :     0.004779  f :     0.038220
      f+1     :     0.005538
      f-1     :     0.005737
      f+2     :     0.004398
      f-2     :     0.006207
      f+3     :     0.006677
      f-3     :     0.004885
  1 C s       :     2.793379  s :     2.793379
      pz      :     1.017718  p :     3.037112
      px      :     1.009371
      py      :     1.010023
      dz2     :     0.087047  d :     0.364067
      dxz     :     0.057192
      dyz     :     0.043944
      dx2y2   :     0.092795
      dxy     :     0.083089
      f0      :     0.005356  f :     0.036675
      f+1     :     0.003923
      f-1     :     0.001661
      f+2     :     0.006125
      f-2     :     0.006685
      f+3     :     0.006266
      f-3     :     0.006659
  2 C s       :     2.781873  s :     2.781873
      pz      :     1.018757  p :     3.035174
      px      :     1.014403
      py      :     1.002015
      dz2     :     0.058617  d :     0.376412
      dxz     :     0.064900
      dyz     :     0.087343
      dx2y2   :     0.077445
      dxy     :     0.088107
      f0      :     0.003370  f :     0.038005
      f+1     :     0.003334
      f-1     :     0.007712
      f+2     :     0.004776
      f-2     :     0.005703
      f+3     :     0.005552
      f-3     :     0.007558
  3 C s       :     2.777125  s :     2.777125
      pz      :     1.024748  p :     3.030603
      px      :     1.007506
      py      :     0.998349
      dz2     :     0.048651  d :     0.397048
      dxz     :     0.089965
      dyz     :     0.082212
      dx2y2   :     0.089816
      dxy     :     0.086404
      f0      :     0.004066  f :     0.039114
      f+1     :     0.006940
      f-1     :     0.003865
      f+2     :     0.005433
      f-2     :     0.004623
      f+3     :     0.006868
      f-3     :     0.007319
  4 C s       :     2.774817  s :     2.774817
      pz      :     1.014914  p :     3.035507
      px      :     1.005194
      py      :     1.015398
      dz2     :     0.113683  d :     0.389762
      dxz     :     0.048008
      dyz     :     0.060682
      dx2y2   :     0.067768
      dxy     :     0.099621
      f0      :     0.004766  f :     0.039404
      f+1     :     0.004107
      f-1     :     0.005399
      f+2     :     0.006916
      f-2     :     0.006602
      f+3     :     0.005497
      f-3     :     0.006117
  5 H s       :     0.819783  s :     0.819783
      pz      :     0.021191  p :     0.060428
      px      :     0.016408
      py      :     0.022829
  6 H s       :     0.822057  s :     0.822057
      pz      :     0.020959  p :     0.055934
      px      :     0.020718
      py      :     0.014256
  7 H s       :     0.818971  s :     0.818971
      pz      :     0.033528  p :     0.057747
      px      :     0.012768
      py      :     0.011451
  8 H s       :     0.818185  s :     0.818185
      pz      :     0.015645  p :     0.059388
      px      :     0.013344
      py      :     0.030398
  9 H s       :     0.817222  s :     0.817222
      pz      :     0.026945  p :     0.056750
      px      :     0.012439
      py      :     0.017366
 10 H s       :     0.822335  s :     0.822335
      pz      :     0.019659  p :     0.065682
      px      :     0.029508
      py      :     0.016515
 11 H s       :     0.822282  s :     0.822282
      pz      :     0.017727  p :     0.058823
      px      :     0.013263
      py      :     0.027834
 12 H s       :     0.823246  s :     0.823246
      pz      :     0.024478  p :     0.060911
      px      :     0.020645
      py      :     0.015788
 13 H s       :     0.818821  s :     0.818821
      pz      :     0.014811  p :     0.063950
      px      :     0.027102
      py      :     0.022038
 14 H s       :     0.824717  s :     0.824717
      pz      :     0.034001  p :     0.060885
      px      :     0.013037
      py      :     0.013847
 15 C s       :     2.764078  s :     2.764078
      pz      :     1.007559  p :     3.019205
      px      :     1.005258
      py      :     1.006387
      dz2     :     0.115424  d :     0.423894
      dxz     :     0.103428
      dyz     :     0.063615
      dx2y2   :     0.058228
      dxy     :     0.083198
      f0      :     0.008023  f :     0.044957
      f+1     :     0.008920
      f-1     :     0.007090
      f+2     :     0.005058
      f-2     :     0.007823
      f+3     :     0.002941
      f-3     :     0.005102
 16 C s       :     2.765503  s :     2.765503
      pz      :     0.986722  p :     3.027776
      px      :     1.023410
      py      :     1.017645
      dz2     :     0.094843  d :     0.420054
      dxz     :     0.085793
      dyz     :     0.061917
      dx2y2   :     0.084008
      dxy     :     0.093494
      f0      :     0.003952  f :     0.043786
      f+1     :     0.009251
      f-1     :     0.005868
      f+2     :     0.005301
      f-2     :     0.007050
      f+3     :     0.007571
      f-3     :     0.004792
 17 C s       :     2.786367  s :     2.786367
      pz      :     0.999599  p :     3.026112
      px      :     1.006043
      py      :     1.020469
      dz2     :     0.092781  d :     0.375002
      dxz     :     0.069923
      dyz     :     0.082334
      dx2y2   :     0.088583
      dxy     :     0.041381
      f0      :     0.005162  f :     0.038501
      f+1     :     0.008407
      f-1     :     0.005717
      f+2     :     0.005403
      f-2     :     0.005954
      f+3     :     0.003470
      f-3     :     0.004387
 18 C s       :     2.786205  s :     2.786205
      pz      :     0.984463  p :     3.006404
      px      :     1.020072
      py      :     1.001868
      dz2     :     0.079219  d :     0.411095
      dxz     :     0.116156
      dyz     :     0.069335
      dx2y2   :     0.086121
      dxy     :     0.060264
      f0      :     0.008173  f :     0.042240
      f+1     :     0.005247
      f-1     :     0.006250
      f+2     :     0.004214
      f-2     :     0.006570
      f+3     :     0.007148
      f-3     :     0.004638
 19 C s       :     2.750551  s :     2.750551
      pz      :     0.998682  p :     3.031771
      px      :     1.014037
      py      :     1.019052
      dz2     :     0.075593  d :     0.421079
      dxz     :     0.084428
      dyz     :     0.100728
      dx2y2   :     0.071548
      dxy     :     0.088782
      f0      :     0.009914  f :     0.046116
      f+1     :     0.007570
      f-1     :     0.004577
      f+2     :     0.006628
      f-2     :     0.005081
      f+3     :     0.007804
      f-3     :     0.004542
 20 H s       :     0.814472  s :     0.814472
      pz      :     0.014776  p :     0.061448
      px      :     0.014235
      py      :     0.032437
 21 H s       :     0.821102  s :     0.821102
      pz      :     0.012905  p :     0.052386
      px      :     0.022044
      py      :     0.017438
 22 H s       :     0.814933  s :     0.814933
      pz      :     0.023119  p :     0.047342
      px      :     0.011665
      py      :     0.012558
 23 H s       :     0.824435  s :     0.824435
      pz      :     0.016628  p :     0.068949
      px      :     0.018523
      py      :     0.033798
 24 H s       :     0.816994  s :     0.816994
      pz      :     0.016235  p :     0.061194
      px      :     0.014701
      py      :     0.030257
 25 H s       :     0.823225  s :     0.823225
      pz      :     0.011781  p :     0.055090
      px      :     0.030539
      py      :     0.012770
 26 H s       :     0.816923  s :     0.816923
      pz      :     0.010513  p :     0.048592
      px      :     0.010733
      py      :     0.027346
 27 H s       :     0.821181  s :     0.821181
      pz      :     0.018802  p :     0.051790
      px      :     0.019167
      py      :     0.013821
 28 H s       :     0.816385  s :     0.816385
      pz      :     0.015036  p :     0.059981
      px      :     0.022726
      py      :     0.022218
 29 H s       :     0.822130  s :     0.822130
      pz      :     0.023857  p :     0.067985
      px      :     0.015269
      py      :     0.028859
 30 C s       :     2.768466  s :     2.768466
      pz      :     1.013539  p :     3.036866
      px      :     1.006509
      py      :     1.016818
      dz2     :     0.070096  d :     0.407701
      dxz     :     0.098631
      dyz     :     0.062706
      dx2y2   :     0.105908
      dxy     :     0.070361
      f0      :     0.004321  f :     0.042639
      f+1     :     0.007960
      f-1     :     0.004575
      f+2     :     0.007005
      f-2     :     0.004672
      f+3     :     0.005984
      f-3     :     0.008121
 31 C s       :     2.744563  s :     2.744563
      pz      :     1.031875  p :     3.051443
      px      :     0.997110
      py      :     1.022458
      dz2     :     0.062307  d :     0.420560
      dxz     :     0.092628
      dyz     :     0.085128
      dx2y2   :     0.073160
      dxy     :     0.107337
      f0      :     0.005105  f :     0.043364
      f+1     :     0.005215
      f-1     :     0.007127
      f+2     :     0.005038
      f-2     :     0.006571
      f+3     :     0.005376
      f-3     :     0.008933
 32 C s       :     2.795245  s :     2.795245
      pz      :     1.007091  p :     3.022322
      px      :     1.004875
      py      :     1.010356
      dz2     :     0.099282  d :     0.371819
      dxz     :     0.072060
      dyz     :     0.033775
      dx2y2   :     0.083663
      dxy     :     0.083039
      f0      :     0.003924  f :     0.038444
      f+1     :     0.005360
      f-1     :     0.002262
      f+2     :     0.006919
      f-2     :     0.008967
      f+3     :     0.006441
      f-3     :     0.004572
 33 C s       :     2.791485  s :     2.791485
      pz      :     1.011877  p :     3.028417
      px      :     1.010029
      py      :     1.006511
      dz2     :     0.053008  d :     0.383965
      dxz     :     0.087016
      dyz     :     0.095236
      dx2y2   :     0.092122
      dxy     :     0.056581
      f0      :     0.006024  f :     0.038576
      f+1     :     0.004314
      f-1     :     0.005432
      f+2     :     0.005663
      f-2     :     0.005335
      f+3     :     0.005950
      f-3     :     0.005857
 34 C s       :     2.803265  s :     2.803265
      pz      :     1.008717  p :     3.018490
      px      :     1.001586
      py      :     1.008187
      dz2     :     0.091140  d :     0.376763
      dxz     :     0.054026
      dyz     :     0.059401
      dx2y2   :     0.069809
      dxy     :     0.102387
      f0      :     0.003488  f :     0.037181
      f+1     :     0.003391
      f-1     :     0.005812
      f+2     :     0.007187
      f-2     :     0.005778
      f+3     :     0.005958
      f-3     :     0.005565
 35 H s       :     0.814023  s :     0.814023
      pz      :     0.026801  p :     0.057352
      px      :     0.019256
      py      :     0.011295
 36 H s       :     0.816214  s :     0.816214
      pz      :     0.015936  p :     0.058385
      px      :     0.012065
      py      :     0.030384
 37 H s       :     0.819203  s :     0.819203
      pz      :     0.026194  p :     0.067229
      px      :     0.020764
      py      :     0.020271
 38 H s       :     0.822210  s :     0.822210
      pz      :     0.022039  p :     0.074674
      px      :     0.029793
      py      :     0.022842
 39 H s       :     0.823169  s :     0.823169
      pz      :     0.031947  p :     0.051708
      px      :     0.009922
      py      :     0.009839
 40 H s       :     0.815414  s :     0.815414
      pz      :     0.013724  p :     0.056743
      px      :     0.014857
      py      :     0.028162
 41 H s       :     0.824591  s :     0.824591
      pz      :     0.018458  p :     0.062134
      px      :     0.028923
      py      :     0.014753
 42 H s       :     0.821378  s :     0.821378
      pz      :     0.019682  p :     0.054114
      px      :     0.010672
      py      :     0.023759
 43 H s       :     0.824757  s :     0.824757
      pz      :     0.011489  p :     0.052266
      px      :     0.022021
      py      :     0.018757
 44 H s       :     0.823594  s :     0.823594
      pz      :     0.030069  p :     0.052965
      px      :     0.009840
      py      :     0.013056
 45 C s       :     2.757421  s :     2.757421
      pz      :     1.004497  p :     3.025008
      px      :     1.002960
      py      :     1.017551
      dz2     :     0.077563  d :     0.415778
      dxz     :     0.105055
      dyz     :     0.078977
      dx2y2   :     0.101565
      dxy     :     0.052618
      f0      :     0.008340  f :     0.044006
      f+1     :     0.006918
      f-1     :     0.003728
      f+2     :     0.005968
      f-2     :     0.007930
      f+3     :     0.004474
      f-3     :     0.006648
 46 C s       :     2.752867  s :     2.752867
      pz      :     1.004972  p :     3.035927
      px      :     1.007373
      py      :     1.023582
      dz2     :     0.091486  d :     0.402889
      dxz     :     0.083158
      dyz     :     0.059510
      dx2y2   :     0.066285
      dxy     :     0.102449
      f0      :     0.005360  f :     0.042460
      f+1     :     0.006576
      f-1     :     0.006264
      f+2     :     0.007566
      f-2     :     0.004462
      f+3     :     0.007132
      f-3     :     0.005100
 47 C s       :     2.768390  s :     2.768390
      pz      :     1.005675  p :     3.028341
      px      :     1.012240
      py      :     1.010426
      dz2     :     0.089194  d :     0.409729
      dxz     :     0.103386
      dyz     :     0.049074
      dx2y2   :     0.096598
      dxy     :     0.071478
      f0      :     0.005255  f :     0.042362
      f+1     :     0.006274
      f-1     :     0.005907
      f+2     :     0.005927
      f-2     :     0.006752
      f+3     :     0.004278
      f-3     :     0.007969
 48 C s       :     2.793827  s :     2.793827
      pz      :     1.010120  p :     3.017748
      px      :     0.994211
      py      :     1.013417
      dz2     :     0.075499  d :     0.382178
      dxz     :     0.090867
      dyz     :     0.073967
      dx2y2   :     0.039071
      dxy     :     0.102774
      f0      :     0.008399  f :     0.037584
      f+1     :     0.005913
      f-1     :     0.002960
      f+2     :     0.006236
      f-2     :     0.004951
      f+3     :     0.005216
      f-3     :     0.003909
 49 C s       :     2.775932  s :     2.775932
      pz      :     1.009705  p :     3.024713
      px      :     1.009926
      py      :     1.005082
      dz2     :     0.072839  d :     0.397357
      dxz     :     0.087281
      dyz     :     0.079624
      dx2y2   :     0.092130
      dxy     :     0.065484
      f0      :     0.003368  f :     0.041508
      f+1     :     0.008895
      f-1     :     0.004718
      f+2     :     0.005776
      f-2     :     0.007606
      f+3     :     0.003944
      f-3     :     0.007201
 50 H s       :     0.820480  s :     0.820480
      pz      :     0.017419  p :     0.055541
      px      :     0.024909
      py      :     0.013212
 51 H s       :     0.816562  s :     0.816562
      pz      :     0.019105  p :     0.070901
      px      :     0.017427
      py      :     0.034369
 52 H s       :     0.820056  s :     0.820056
      pz      :     0.030494  p :     0.066580
      px      :     0.016686
      py      :     0.019400
 53 H s       :     0.818842  s :     0.818842
      pz      :     0.016989  p :     0.066640
      px      :     0.022985
      py      :     0.026666
 54 H s       :     0.817593  s :     0.817593
      pz      :     0.027380  p :     0.060550
      px      :     0.016071
      py      :     0.017099
 55 H s       :     0.821584  s :     0.821584
      pz      :     0.011690  p :     0.055316
      px      :     0.011584
      py      :     0.032042
 56 H s       :     0.821137  s :     0.821137
      pz      :     0.013563  p :     0.056167
      px      :     0.018202
      py      :     0.024403
 57 H s       :     0.824219  s :     0.824219
      pz      :     0.014783  p :     0.053395
      px      :     0.019160
      py      :     0.019453
 58 H s       :     0.819275  s :     0.819275
      pz      :     0.012642  p :     0.057494
      px      :     0.012353
      py      :     0.032498
 59 H s       :     0.821515  s :     0.821515
      pz      :     0.026855  p :     0.060265
      px      :     0.013356
      py      :     0.020055
 60 C s       :     2.791034  s :     2.791034
      pz      :     1.004929  p :     3.036353
      px      :     1.019821
      py      :     1.011604
      dz2     :     0.091966  d :     0.364118
      dxz     :     0.042263
      dyz     :     0.083111
      dx2y2   :     0.059986
      dxy     :     0.086792
      f0      :     0.004936  f :     0.035788
      f+1     :     0.005207
      f-1     :     0.005473
      f+2     :     0.003819
      f-2     :     0.005404
      f+3     :     0.004108
      f-3     :     0.006840
 61 C s       :     2.785515  s :     2.785515
      pz      :     1.006109  p :     3.033920
      px      :     1.015699
      py      :     1.012112
      dz2     :     0.097219  d :     0.388159
      dxz     :     0.093832
      dyz     :     0.044885
      dx2y2   :     0.083573
      dxy     :     0.068650
      f0      :     0.005099  f :     0.038559
      f+1     :     0.006191
      f-1     :     0.006569
      f+2     :     0.003549
      f-2     :     0.006669
      f+3     :     0.006602
      f-3     :     0.003880
 62 C s       :     2.790119  s :     2.790119
      pz      :     1.010753  p :     3.027977
      px      :     1.011154
      py      :     1.006070
      dz2     :     0.075164  d :     0.389768
      dxz     :     0.075473
      dyz     :     0.096619
      dx2y2   :     0.084862
      dxy     :     0.057650
      f0      :     0.007142  f :     0.039503
      f+1     :     0.006533
      f-1     :     0.003938
      f+2     :     0.007181
      f-2     :     0.005763
      f+3     :     0.003389
      f-3     :     0.005558
 63 C s       :     2.772474  s :     2.772474
      pz      :     1.004989  p :     3.034014
      px      :     1.016502
      py      :     1.012523
      dz2     :     0.089217  d :     0.406832
      dxz     :     0.080823
      dyz     :     0.072420
      dx2y2   :     0.061084
      dxy     :     0.103288
      f0      :     0.003507  f :     0.041341
      f+1     :     0.007572
      f-1     :     0.006663
      f+2     :     0.006029
      f-2     :     0.005256
      f+3     :     0.007481
      f-3     :     0.004834
 64 C s       :     2.789142  s :     2.789142
      pz      :     0.995953  p :     3.029215
      px      :     1.018370
      py      :     1.014891
      dz2     :     0.065650  d :     0.374599
      dxz     :     0.093384
      dyz     :     0.089985
      dx2y2   :     0.080643
      dxy     :     0.044937
      f0      :     0.007340  f :     0.038152
      f+1     :     0.004322
      f-1     :     0.005342
      f+2     :     0.006588
      f-2     :     0.006397
      f+3     :     0.004776
      f-3     :     0.003386
 65 H s       :     0.826024  s :     0.826024
      pz      :     0.030748  p :     0.062270
      px      :     0.014561
      py      :     0.016962
 66 H s       :     0.826818  s :     0.826818
      pz      :     0.013560  p :     0.064086
      px      :     0.028853
      py      :     0.021673
 67 H s       :     0.825697  s :     0.825697
      pz      :     0.012734  p :     0.060531
      px      :     0.014831
      py      :     0.032966
 68 H s       :     0.822946  s :     0.822946
      pz      :     0.027546  p :     0.056549
      px      :     0.016350
      py      :     0.012654
 69 H s       :     0.808632  s :     0.808632
      pz      :     0.016856  p :     0.053114
      px      :     0.009994
      py      :     0.026265
 70 H s       :     0.821318  s :     0.821318
      pz      :     0.011988  p :     0.055049
      px      :     0.029566
      py      :     0.013496
 71 H s       :     0.823147  s :     0.823147
      pz      :     0.030407  p :     0.059907
      px      :     0.014880
      py      :     0.014621
 72 H s       :     0.813556  s :     0.813556
      pz      :     0.013148  p :     0.059053
      px      :     0.020747
      py      :     0.025159
 73 H s       :     0.820135  s :     0.820135
      pz      :     0.018545  p :     0.057965
      px      :     0.027870
      py      :     0.011550
 74 H s       :     0.815662  s :     0.815662
      pz      :     0.017603  p :     0.059145
      px      :     0.013231
      py      :     0.028311
 75 C s       :     2.764998  s :     2.764998
      pz      :     1.000487  p :     3.033160
      px      :     1.013681
      py      :     1.018992
      dz2     :     0.049897  d :     0.386926
      dxz     :     0.095838
      dyz     :     0.100027
      dx2y2   :     0.060640
      dxy     :     0.080525
      f0      :     0.006886  f :     0.042298
      f+1     :     0.007577
      f-1     :     0.005286
      f+2     :     0.004747
      f-2     :     0.006342
      f+3     :     0.007921
      f-3     :     0.003540
 76 C s       :     2.781770  s :     2.781770
      pz      :     0.988810  p :     3.030514
      px      :     1.011811
      py      :     1.029893
      dz2     :     0.111979  d :     0.367166
      dxz     :     0.070649
      dyz     :     0.062726
      dx2y2   :     0.095231
      dxy     :     0.026580
      f0      :     0.005291  f :     0.036486
      f+1     :     0.007470
      f-1     :     0.006671
      f+2     :     0.004035
      f-2     :     0.006645
      f+3     :     0.003030
      f-3     :     0.003344
 77 C s       :     2.781578  s :     2.781578
      pz      :     0.992992  p :     3.027262
      px      :     1.018213
      py      :     1.016057
      dz2     :     0.058797  d :     0.385882
      dxz     :     0.088136
      dyz     :     0.102437
      dx2y2   :     0.057975
      dxy     :     0.078538
      f0      :     0.007529  f :     0.039501
      f+1     :     0.006396
      f-1     :     0.003921
      f+2     :     0.004473
      f-2     :     0.005896
      f+3     :     0.007924
      f-3     :     0.003362
 78 C s       :     2.766495  s :     2.766495
      pz      :     1.009875  p :     3.028791
      px      :     1.004842
      py      :     1.014073
      dz2     :     0.094734  d :     0.405623
      dxz     :     0.075535
      dyz     :     0.084441
      dx2y2   :     0.077160
      dxy     :     0.073754
      f0      :     0.008376  f :     0.043963
      f+1     :     0.010799
      f-1     :     0.005917
      f+2     :     0.005423
      f-2     :     0.003304
      f+3     :     0.004432
      f-3     :     0.005712
 79 C s       :     2.762140  s :     2.762140
      pz      :     1.004925  p :     3.014467
      px      :     1.002106
      py      :     1.007435
      dz2     :     0.105412  d :     0.442044
      dxz     :     0.109400
      dyz     :     0.088234
      dx2y2   :     0.098620
      dxy     :     0.040379
      f0      :     0.005855  f :     0.045068
      f+1     :     0.009185
      f-1     :     0.008885
      f+2     :     0.007477
      f-2     :     0.005415
      f+3     :     0.003519
      f-3     :     0.004733
 80 H s       :     0.816162  s :     0.816162
      pz      :     0.016807  p :     0.061600
      px      :     0.019689
      py      :     0.025104
 81 H s       :     0.821011  s :     0.821011
      pz      :     0.022433  p :     0.066426
      px      :     0.020475
      py      :     0.023518
 82 H s       :     0.823526  s :     0.823526
      pz      :     0.012396  p :     0.060815
      px      :     0.034590
      py      :     0.013829
 83 H s       :     0.819233  s :     0.819233
      pz      :     0.015217  p :     0.067257
      px      :     0.016241
      py      :     0.035799
 84 H s       :     0.819515  s :     0.819515
      pz      :     0.018503  p :     0.063353
      px      :     0.019939
      py      :     0.024911
 85 H s       :     0.819666  s :     0.819666
      pz      :     0.019716  p :     0.056741
      px      :     0.014722
      py      :     0.022302
 86 H s       :     0.819317  s :     0.819317
      pz      :     0.018062  p :     0.063366
      px      :     0.013445
      py      :     0.031859
 87 H s       :     0.819636  s :     0.819636
      pz      :     0.012944  p :     0.057535
      px      :     0.026896
      py      :     0.017695
 88 H s       :     0.821673  s :     0.821673
      pz      :     0.013963  p :     0.057856
      px      :     0.013581
      py      :     0.030312
 89 H s       :     0.819727  s :     0.819727
      pz      :     0.015228  p :     0.058565
      px      :     0.029032
      py      :     0.014305


                      *****************************
                      * 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      6.1628     6.0000    -0.1628     3.8996     3.8996    -0.0000
  1 C      6.1921     6.0000    -0.1921     3.9163     3.9163    -0.0000
  2 C      6.1011     6.0000    -0.1011     3.8579     3.8579    -0.0000
  3 C      6.2071     6.0000    -0.2071     3.9048     3.9048    -0.0000
  4 C      6.1445     6.0000    -0.1445     3.8808     3.8808    -0.0000
  5 H      0.9149     1.0000     0.0851     0.9771     0.9771    -0.0000
  6 H      0.9168     1.0000     0.0832     0.9741     0.9741    -0.0000
  7 H      0.9158     1.0000     0.0842     0.9754     0.9754    -0.0000
  8 H      0.9079     1.0000     0.0921     0.9796     0.9796    -0.0000
  9 H      0.9454     1.0000     0.0546     0.9913     0.9913    -0.0000
 10 H      0.9305     1.0000     0.0695     1.0001     1.0001    -0.0000
 11 H      0.9150     1.0000     0.0850     0.9702     0.9702    -0.0000
 12 H      0.9144     1.0000     0.0856     0.9769     0.9769    -0.0000
 13 H      0.9257     1.0000     0.0743     0.9828     0.9828    -0.0000
 14 H      0.9106     1.0000     0.0894     0.9730     0.9730    -0.0000
 15 C      6.2238     6.0000    -0.2238     3.9271     3.9271    -0.0000
 16 C      6.1117     6.0000    -0.1117     3.8203     3.8203    -0.0000
 17 C      6.1407     6.0000    -0.1407     3.9232     3.9232    -0.0000
 18 C      6.1883     6.0000    -0.1883     3.9174     3.9174    -0.0000
 19 C      6.1050     6.0000    -0.1050     3.8955     3.8955     0.0000
 20 H      0.9132     1.0000     0.0868     0.9778     0.9778     0.0000
 21 H      0.9226     1.0000     0.0774     0.9708     0.9708     0.0000
 22 H      0.9435     1.0000     0.0565     0.9759     0.9759     0.0000
 23 H      0.9482     1.0000     0.0518     1.0045     1.0045     0.0000
 24 H      0.9168     1.0000     0.0832     0.9761     0.9761     0.0000
 25 H      0.9067     1.0000     0.0933     0.9811     0.9811     0.0000
 26 H      0.9260     1.0000     0.0740     0.9740     0.9740     0.0000
 27 H      0.9081     1.0000     0.0919     0.9747     0.9747     0.0000
 28 H      0.9275     1.0000     0.0725     0.9778     0.9778     0.0000
 29 H      0.9186     1.0000     0.0814     0.9809     0.9809     0.0000
 30 C      6.1305     6.0000    -0.1305     3.8772     3.8772     0.0000
 31 C      6.2190     6.0000    -0.2190     3.8721     3.8721     0.0000
 32 C      6.1248     6.0000    -0.1248     3.9047     3.9047    -0.0000
 33 C      6.1681     6.0000    -0.1681     3.9064     3.9064     0.0000
 34 C      6.2000     6.0000    -0.2000     3.8831     3.8831    -0.0000
 35 H      0.9215     1.0000     0.0785     0.9599     0.9599     0.0000
 36 H      0.9062     1.0000     0.0938     0.9665     0.9665     0.0000
 37 H      0.9196     1.0000     0.0804     0.9726     0.9726     0.0000
 38 H      0.9119     1.0000     0.0881     0.9671     0.9671     0.0000
 39 H      0.9058     1.0000     0.0942     0.9760     0.9760    -0.0000
 40 H      0.9244     1.0000     0.0756     0.9772     0.9772    -0.0000
 41 H      0.9107     1.0000     0.0893     0.9781     0.9781     0.0000
 42 H      0.9285     1.0000     0.0715     0.9731     0.9731     0.0000
 43 H      0.9138     1.0000     0.0862     0.9756     0.9756    -0.0000
 44 H      0.9124     1.0000     0.0876     0.9740     0.9740    -0.0000
 45 C      6.1416     6.0000    -0.1416     3.8955     3.8955    -0.0000
 46 C      6.1416     6.0000    -0.1416     3.9000     3.9000    -0.0000
 47 C      6.1692     6.0000    -0.1692     3.8818     3.8818    -0.0000
 48 C      6.1939     6.0000    -0.1939     3.9017     3.9017     0.0000
 49 C      6.1478     6.0000    -0.1478     3.8815     3.8815     0.0000
 50 H      0.9210     1.0000     0.0790     0.9760     0.9760     0.0000
 51 H      0.9304     1.0000     0.0696     0.9816     0.9816    -0.0000
 52 H      0.9308     1.0000     0.0692     0.9823     0.9823    -0.0000
 53 H      0.9227     1.0000     0.0773     0.9795     0.9795    -0.0000
 54 H      0.9196     1.0000     0.0804     0.9743     0.9743    -0.0000
 55 H      0.9128     1.0000     0.0872     0.9744     0.9744    -0.0000
 56 H      0.9207     1.0000     0.0793     0.9739     0.9739     0.0000
 57 H      0.9076     1.0000     0.0924     0.9751     0.9751     0.0000
 58 H      0.9171     1.0000     0.0829     0.9780     0.9780    -0.0000
 59 H      0.9234     1.0000     0.0766     0.9775     0.9775     0.0000
 60 C      6.1784     6.0000    -0.1784     3.8826     3.8826    -0.0000
 61 C      6.1794     6.0000    -0.1794     3.8571     3.8571     0.0000
 62 C      6.1879     6.0000    -0.1879     3.8931     3.8931     0.0000
 63 C      6.1403     6.0000    -0.1403     3.8837     3.8837    -0.0000
 64 C      6.1585     6.0000    -0.1585     3.9181     3.9181     0.0000
 65 H      0.9148     1.0000     0.0852     0.9770     0.9770    -0.0000
 66 H      0.9115     1.0000     0.0885     0.9763     0.9763     0.0000
 67 H      0.9182     1.0000     0.0818     0.9660     0.9660    -0.0000
 68 H      0.9176     1.0000     0.0824     0.9739     0.9739     0.0000
 69 H      0.9262     1.0000     0.0738     0.9697     0.9697     0.0000
 70 H      0.9094     1.0000     0.0906     0.9697     0.9697    -0.0000
 71 H      0.9067     1.0000     0.0933     0.9696     0.9696    -0.0000
 72 H      0.9256     1.0000     0.0744     0.9751     0.9751     0.0000
 73 H      0.9105     1.0000     0.0895     0.9791     0.9791     0.0000
 74 H      0.9120     1.0000     0.0880     0.9745     0.9745     0.0000
 75 C      6.1297     6.0000    -0.1297     3.9016     3.9016     0.0000
 76 C      6.1688     6.0000    -0.1688     3.9080     3.9080    -0.0000
 77 C      6.1682     6.0000    -0.1682     3.8933     3.8933     0.0000
 78 C      6.1378     6.0000    -0.1378     3.8888     3.8888    -0.0000
 79 C      6.1762     6.0000    -0.1762     3.8568     3.8568    -0.0000
 80 H      0.9247     1.0000     0.0753     0.9790     0.9790     0.0000
 81 H      0.9128     1.0000     0.0872     0.9834     0.9834     0.0000
 82 H      0.9100     1.0000     0.0900     0.9778     0.9778    -0.0000
 83 H      0.9195     1.0000     0.0805     0.9791     0.9791     0.0000
 84 H      0.9202     1.0000     0.0798     0.9802     0.9802     0.0000
 85 H      0.9197     1.0000     0.0803     0.9758     0.9758     0.0000
 86 H      0.9226     1.0000     0.0774     0.9824     0.9824    -0.0000
 87 H      0.9231     1.0000     0.0769     0.9761     0.9761    -0.0000
 88 H      0.9288     1.0000     0.0712     0.9739     0.9739    -0.0000
 89 H      0.9382     1.0000     0.0618     0.9818     0.9818     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9753 B(  0-C ,  4-C ) :   0.9739 B(  0-C ,  5-H ) :   0.9917 
B(  0-C ,  6-H ) :   0.9958 B(  1-C ,  2-C ) :   0.9731 B(  1-C ,  7-H ) :   0.9910 
B(  1-C ,  8-H ) :   0.9840 B(  2-C ,  3-C ) :   0.9587 B(  2-C ,  9-H ) :   0.9911 
B(  2-C , 10-H ) :   0.9947 B(  3-C ,  4-C ) :   0.9684 B(  3-C , 11-H ) :   0.9987 
B(  3-C , 12-H ) :   0.9953 B(  4-C , 13-H ) :   0.9973 B(  4-C , 14-H ) :   0.9866 
B( 15-C , 16-C ) :   0.9590 B( 15-C , 19-C ) :   0.9714 B( 15-C , 20-H ) :   0.9987 
B( 15-C , 21-H ) :   0.9964 B( 16-C , 17-C ) :   0.9509 B( 16-C , 22-H ) :   0.9884 
B( 16-C , 23-H ) :   0.9944 B( 17-C , 18-C ) :   0.9938 B( 17-C , 24-H ) :   0.9948 
B( 17-C , 25-H ) :   0.9844 B( 18-C , 19-C ) :   0.9754 B( 18-C , 26-H ) :   0.9993 
B( 18-C , 27-H ) :   0.9858 B( 19-C , 28-H ) :   0.9980 B( 19-C , 29-H ) :   0.9929 
B( 30-C , 31-C ) :   0.9523 B( 30-C , 34-C ) :   0.9598 B( 30-C , 35-H ) :   0.9889 
B( 30-C , 36-H ) :   0.9942 B( 31-C , 32-C ) :   0.9690 B( 31-C , 37-H ) :   0.9960 
B( 31-C , 38-H ) :   0.9979 B( 32-C , 33-C ) :   0.9916 B( 32-C , 39-H ) :   0.9775 
B( 32-C , 40-H ) :   0.9972 B( 33-C , 34-C ) :   0.9739 B( 33-C , 41-H ) :   0.9904 
B( 33-C , 42-H ) :   0.9939 B( 34-C , 43-H ) :   0.9939 B( 34-C , 44-H ) :   0.9900 
B( 45-C , 46-C ) :   0.9779 B( 45-C , 49-C ) :   0.9611 B( 45-C , 50-H ) :   0.9864 
B( 45-C , 51-H ) :   1.0031 B( 46-C , 47-C ) :   0.9619 B( 46-C , 52-H ) :   0.9973 
B( 46-C , 53-H ) :   0.9895 B( 47-C , 48-C ) :   0.9684 B( 47-C , 54-H ) :   0.9982 
B( 47-C , 55-H ) :   0.9880 B( 48-C , 49-C ) :   0.9728 B( 48-C , 56-H ) :   0.9962 
B( 48-C , 57-H ) :   0.9846 B( 49-C , 58-H ) :   0.9940 B( 49-C , 59-H ) :   0.9895 
B( 60-C , 61-C ) :   0.9495 B( 60-C , 64-C ) :   0.9740 B( 60-C , 65-H ) :   1.0001 
B( 60-C , 66-H ) :   0.9938 B( 61-C , 62-C ) :   0.9671 B( 61-C , 67-H ) :   0.9876 
B( 61-C , 68-H ) :   0.9955 B( 62-C , 63-C ) :   0.9630 B( 62-C , 69-H ) :   0.9913 
B( 62-C , 70-H ) :   0.9894 B( 63-C , 64-C ) :   0.9889 B( 63-C , 71-H ) :   0.9832 
B( 63-C , 72-H ) :   0.9953 B( 64-C , 73-H ) :   0.9843 B( 64-C , 74-H ) :   0.9908 
B( 75-C , 76-C ) :   0.9756 B( 75-C , 79-C ) :   0.9596 B( 75-C , 80-H ) :   0.9963 
B( 75-C , 81-H ) :   0.9865 B( 76-C , 77-C ) :   0.9705 B( 76-C , 82-H ) :   0.9865 
B( 76-C , 83-H ) :   0.9974 B( 77-C , 78-C ) :   0.9762 B( 77-C , 84-H ) :   0.9919 
B( 77-C , 85-H ) :   0.9897 B( 78-C , 79-C ) :   0.9546 B( 78-C , 86-H ) :   0.9894 
B( 78-C , 87-H ) :   0.9937 B( 79-C , 88-H ) :   0.9947 B( 79-C , 89-H ) :   1.0064 


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

Total SCF time: 0 days 0 hours 3 min 38 sec 

Total time                  ....     218.247 sec
Sum of individual times     ....     214.395 sec  ( 98.2%)

Fock matrix formation       ....     200.877 sec  ( 92.0%)
  Split-RI-J                ....      18.568 sec  (  9.2% of F)
  Chain of spheres X        ....     181.381 sec  ( 90.3% of F)
Diagonalization             ....       2.106 sec  (  1.0%)
Density matrix formation    ....       0.296 sec  (  0.1%)
Population analysis         ....       0.532 sec  (  0.2%)
Initial guess               ....       1.880 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.698 sec  (  0.8%)
SOSCF solution              ....       1.924 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 277.4 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 (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.838 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.583 sec)
  Aux angular momentum 1               ... done (    2.507 sec)
  Aux angular momentum 2               ... done (    2.621 sec)
  Aux angular momentum 3               ... done (    1.745 sec)
  Aux angular momentum 4               ... done (    0.712 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.439 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.752 sec

IA-Transformation
Memory available                       ... 4226 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     6.195 sec

  Phase 2 completed in     7.596 sec
RI-Integral transformation completed in    17.043 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 =  1258.614 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062922357 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                  ...    24204
Total number of batches                      ...      424
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4116.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6285e-01 (   8.4 sec)
     CP-SCF ITERATION   1:   3.5003e-02 (   8.5 sec)
     CP-SCF ITERATION   2:   7.8322e-03 (   8.7 sec)
     CP-SCF ITERATION   3:   1.5180e-03 (   8.6 sec)
     CP-SCF ITERATION   4:   4.2690e-04 (   8.7 sec)
     CP-SCF ITERATION   5:   9.5280e-05 (   8.6 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                  ...   407149
Total number of batches                      ...     6406
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4524
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 :   -0.170491
   1 C :   -0.200172
   2 C :   -0.108356
   3 C :   -0.214589
   4 C :   -0.152158
   5 H :    0.088831
   6 H :    0.087069
   7 H :    0.088301
   8 H :    0.096055
   9 H :    0.058490
  10 H :    0.073525
  11 H :    0.088753
  12 H :    0.089311
  13 H :    0.078115
  14 H :    0.093032
  15 C :   -0.230847
  16 C :   -0.119294
  17 C :   -0.148617
  18 C :   -0.196039
  19 C :   -0.113582
  20 H :    0.090732
  21 H :    0.081348
  22 H :    0.061168
  23 H :    0.055045
  24 H :    0.087214
  25 H :    0.096984
  26 H :    0.077936
  27 H :    0.095642
  28 H :    0.076425
  29 H :    0.085247
  30 C :   -0.139614
  31 C :   -0.226651
  32 C :   -0.133178
  33 C :   -0.175190
  34 C :   -0.208079
  35 H :    0.082642
  36 H :    0.098523
  37 H :    0.084594
  38 H :    0.091694
  39 H :    0.098022
  40 H :    0.079698
  41 H :    0.093054
  42 H :    0.075402
  43 H :    0.090250
  44 H :    0.090917
  45 C :   -0.149221
  46 C :   -0.149012
  47 C :   -0.176713
  48 C :   -0.201543
  49 C :   -0.155312
  50 H :    0.082877
  51 H :    0.073411
  52 H :    0.073009
  53 H :    0.081021
  54 H :    0.084188
  55 H :    0.090876
  56 H :    0.083137
  57 H :    0.096033
  58 H :    0.086798
  59 H :    0.080291
  60 C :   -0.186516
  61 C :   -0.186838
  62 C :   -0.195558
  63 C :   -0.148752
  64 C :   -0.165973
  65 H :    0.089257
  66 H :    0.092219
  67 H :    0.085480
  68 H :    0.086490
  69 H :    0.078136
  70 H :    0.094726
  71 H :    0.097096
  72 H :    0.078506
  73 H :    0.093273
  74 H :    0.091811
  75 C :   -0.137284
  76 C :   -0.176069
  77 C :   -0.175883
  78 C :   -0.145389
  79 C :   -0.184360
  80 H :    0.079241
  81 H :    0.091033
  82 H :    0.093693
  83 H :    0.084204
  84 H :    0.083596
  85 H :    0.084115
  86 H :    0.081271
  87 H :    0.080634
  88 H :    0.075051
  89 H :    0.065790
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.241113
   1 C :   -0.234944
   2 C :   -0.234877
   3 C :   -0.247327
   4 C :   -0.242785
   5 H :    0.121571
   6 H :    0.123781
   7 H :    0.125117
   8 H :    0.124367
   9 H :    0.127742
  10 H :    0.113776
  11 H :    0.120584
  12 H :    0.117592
  13 H :    0.118916
  14 H :    0.116184
  15 C :   -0.255613
  16 C :   -0.260225
  17 C :   -0.229731
  18 C :   -0.249797
  19 C :   -0.252123
  20 H :    0.125744
  21 H :    0.128150
  22 H :    0.139484
  23 H :    0.108236
  24 H :    0.123548
  25 H :    0.123535
  26 H :    0.136122
  27 H :    0.128846
  28 H :    0.125179
  29 H :    0.111558
  30 C :   -0.258819
  31 C :   -0.262591
  32 C :   -0.231850
  33 C :   -0.245873
  34 C :   -0.239956
  35 H :    0.130315
  36 H :    0.127169
  37 H :    0.115140
  38 H :    0.104604
  39 H :    0.127002
  40 H :    0.129524
  41 H :    0.115124
  42 H :    0.126197
  43 H :    0.124829
  44 H :    0.125212
  45 C :   -0.245232
  46 C :   -0.237139
  47 C :   -0.252047
  48 C :   -0.235463
  49 C :   -0.242921
  50 H :    0.125670
  51 H :    0.114077
  52 H :    0.114943
  53 H :    0.116120
  54 H :    0.123480
  55 H :    0.124828
  56 H :    0.124414
  57 H :    0.124245
  58 H :    0.124965
  59 H :    0.119913
  60 C :   -0.231133
  61 C :   -0.249670
  62 C :   -0.251069
  63 C :   -0.257699
  64 C :   -0.234738
  65 H :    0.113490
  66 H :    0.110895
  67 H :    0.115524
  68 H :    0.122256
  69 H :    0.139979
  70 H :    0.125501
  71 H :    0.118728
  72 H :    0.128973
  73 H :    0.123752
  74 H :    0.126934
  75 C :   -0.230506
  76 C :   -0.219671
  77 C :   -0.237889
  78 C :   -0.248010
  79 C :   -0.266865
  80 H :    0.123861
  81 H :    0.114340
  82 H :    0.117504
  83 H :    0.115215
  84 H :    0.118862
  85 H :    0.125337
  86 H :    0.119041
  87 H :    0.124442
  88 H :    0.122054
  89 H :    0.123188

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786649  s :     2.786649
      pz      :     0.999782  p :     2.996106
      px      :     0.991476
      py      :     1.004848
      dz2     :     0.057508  d :     0.414406
      dxz     :     0.108240
      dyz     :     0.087865
      dx2y2   :     0.071358
      dxy     :     0.089435
      f0      :     0.005511  f :     0.043951
      f+1     :     0.006281
      f-1     :     0.006500
      f+2     :     0.005462
      f-2     :     0.007174
      f+3     :     0.007377
      f-3     :     0.005647
  1 C s       :     2.791697  s :     2.791697
      pz      :     1.009897  p :     3.010565
      px      :     0.999492
      py      :     1.001176
      dz2     :     0.092176  d :     0.390350
      dxz     :     0.062633
      dyz     :     0.049608
      dx2y2   :     0.097543
      dxy     :     0.088390
      f0      :     0.006310  f :     0.042332
      f+1     :     0.004678
      f-1     :     0.002397
      f+2     :     0.006859
      f-2     :     0.007387
      f+3     :     0.007182
      f-3     :     0.007518
  2 C s       :     2.780165  s :     2.780165
      pz      :     1.010489  p :     3.008563
      px      :     1.005526
      py      :     0.992547
      dz2     :     0.063951  d :     0.402425
      dxz     :     0.070411
      dyz     :     0.092393
      dx2y2   :     0.082106
      dxy     :     0.093564
      f0      :     0.004144  f :     0.043725
      f+1     :     0.004052
      f-1     :     0.008533
      f+2     :     0.005531
      f-2     :     0.006709
      f+3     :     0.006439
      f-3     :     0.008318
  3 C s       :     2.775351  s :     2.775351
      pz      :     1.016454  p :     3.004440
      px      :     0.998074
      py      :     0.989913
      dz2     :     0.053987  d :     0.422628
      dxz     :     0.094874
      dyz     :     0.087596
      dx2y2   :     0.094587
      dxy     :     0.091585
      f0      :     0.004817  f :     0.044907
      f+1     :     0.007670
      f-1     :     0.004587
      f+2     :     0.006319
      f-2     :     0.005683
      f+3     :     0.007642
      f-3     :     0.008191
  4 C s       :     2.773081  s :     2.773081
      pz      :     1.006717  p :     3.009208
      px      :     0.996277
      py      :     1.006215
      dz2     :     0.118175  d :     0.415317
      dxz     :     0.053442
      dyz     :     0.066442
      dx2y2   :     0.072938
      dxy     :     0.104319
      f0      :     0.005741  f :     0.045179
      f+1     :     0.004872
      f-1     :     0.006252
      f+2     :     0.007675
      f-2     :     0.007346
      f+3     :     0.006235
      f-3     :     0.007057
  5 H s       :     0.812414  s :     0.812414
      pz      :     0.023001  p :     0.066015
      px      :     0.018120
      py      :     0.024893
  6 H s       :     0.814659  s :     0.814659
      pz      :     0.023024  p :     0.061560
      px      :     0.022793
      py      :     0.015744
  7 H s       :     0.811510  s :     0.811510
      pz      :     0.036367  p :     0.063374
      px      :     0.014175
      py      :     0.012831
  8 H s       :     0.810706  s :     0.810706
      pz      :     0.017170  p :     0.064927
      px      :     0.014797
      py      :     0.032960
  9 H s       :     0.809807  s :     0.809807
      pz      :     0.029408  p :     0.062451
      px      :     0.013925
      py      :     0.019118
 10 H s       :     0.814874  s :     0.814874
      pz      :     0.021308  p :     0.071350
      px      :     0.031992
      py      :     0.018051
 11 H s       :     0.814911  s :     0.814911
      pz      :     0.019387  p :     0.064505
      px      :     0.014675
      py      :     0.030443
 12 H s       :     0.815864  s :     0.815864
      pz      :     0.026610  p :     0.066543
      px      :     0.022593
      py      :     0.017341
 13 H s       :     0.811487  s :     0.811487
      pz      :     0.016173  p :     0.069597
      px      :     0.029500
      py      :     0.023924
 14 H s       :     0.817421  s :     0.817421
      pz      :     0.036798  p :     0.066395
      px      :     0.014371
      py      :     0.015227
 15 C s       :     2.762317  s :     2.762317
      pz      :     0.997684  p :     2.993169
      px      :     0.996512
      py      :     0.998972
      dz2     :     0.119864  d :     0.449248
      dxz     :     0.108442
      dyz     :     0.068811
      dx2y2   :     0.063979
      dxy     :     0.088151
      f0      :     0.008952  f :     0.050880
      f+1     :     0.009850
      f-1     :     0.007895
      f+2     :     0.005955
      f-2     :     0.008572
      f+3     :     0.003765
      f-3     :     0.005891
 16 C s       :     2.763707  s :     2.763707
      pz      :     0.978317  p :     3.001143
      px      :     1.013604
      py      :     1.009222
      dz2     :     0.099344  d :     0.445649
      dxz     :     0.091406
      dyz     :     0.067515
      dx2y2   :     0.088930
      dxy     :     0.098455
      f0      :     0.004774  f :     0.049726
      f+1     :     0.010046
      f-1     :     0.006613
      f+2     :     0.006218
      f-2     :     0.007997
      f+3     :     0.008461
      f-3     :     0.005617
 17 C s       :     2.784708  s :     2.784708
      pz      :     0.989858  p :     2.999929
      px      :     0.997935
      py      :     1.012136
      dz2     :     0.097735  d :     0.400873
      dxz     :     0.075225
      dyz     :     0.087052
      dx2y2   :     0.093370
      dxy     :     0.047491
      f0      :     0.006194  f :     0.044221
      f+1     :     0.009211
      f-1     :     0.006448
      f+2     :     0.006143
      f-2     :     0.006740
      f+3     :     0.004300
      f-3     :     0.005186
 18 C s       :     2.784439  s :     2.784439
      pz      :     0.975704  p :     2.981187
      px      :     1.010968
      py      :     0.994515
      dz2     :     0.084859  d :     0.436140
      dxz     :     0.120134
      dyz     :     0.074210
      dx2y2   :     0.090996
      dxy     :     0.065940
      f0      :     0.009085  f :     0.048030
      f+1     :     0.006283
      f-1     :     0.006961
      f+2     :     0.004936
      f-2     :     0.007294
      f+3     :     0.007875
      f-3     :     0.005597
 19 C s       :     2.748754  s :     2.748754
      pz      :     0.989474  p :     3.005221
      px      :     1.004683
      py      :     1.011063
      dz2     :     0.081252  d :     0.446087
      dxz     :     0.088953
      dyz     :     0.105464
      dx2y2   :     0.076508
      dxy     :     0.093910
      f0      :     0.010761  f :     0.052062
      f+1     :     0.008422
      f-1     :     0.005512
      f+2     :     0.007380
      f-2     :     0.005890
      f+3     :     0.008547
      f-3     :     0.005549
 20 H s       :     0.807108  s :     0.807108
      pz      :     0.016178  p :     0.067147
      px      :     0.015786
      py      :     0.035183
 21 H s       :     0.813698  s :     0.813698
      pz      :     0.014509  p :     0.058152
      px      :     0.024384
      py      :     0.019260
 22 H s       :     0.807266  s :     0.807266
      pz      :     0.025745  p :     0.053250
      px      :     0.013269
      py      :     0.014236
 23 H s       :     0.817030  s :     0.817030
      pz      :     0.018114  p :     0.074734
      px      :     0.020173
      py      :     0.036446
 24 H s       :     0.809610  s :     0.809610
      pz      :     0.017866  p :     0.066841
      px      :     0.016123
      py      :     0.032852
 25 H s       :     0.815907  s :     0.815907
      pz      :     0.013240  p :     0.060558
      px      :     0.033156
      py      :     0.014162
 26 H s       :     0.809585  s :     0.809585
      pz      :     0.012039  p :     0.054294
      px      :     0.012162
      py      :     0.030093
 27 H s       :     0.813864  s :     0.813864
      pz      :     0.020770  p :     0.057290
      px      :     0.021169
      py      :     0.015351
 28 H s       :     0.809136  s :     0.809136
      pz      :     0.016585  p :     0.065685
      px      :     0.024899
      py      :     0.024201
 29 H s       :     0.814879  s :     0.814879
      pz      :     0.025853  p :     0.073563
      px      :     0.016628
      py      :     0.031083
 30 C s       :     2.766775  s :     2.766775
      pz      :     1.004885  p :     3.009691
      px      :     0.996802
      py      :     1.008004
      dz2     :     0.075296  d :     0.433796
      dxz     :     0.103342
      dyz     :     0.068580
      dx2y2   :     0.110759
      dxy     :     0.075818
      f0      :     0.005094  f :     0.048557
      f+1     :     0.008816
      f-1     :     0.005342
      f+2     :     0.007958
      f-2     :     0.005549
      f+3     :     0.006810
      f-3     :     0.008989
 31 C s       :     2.742757  s :     2.742757
      pz      :     1.022925  p :     3.024171
      px      :     0.988258
      py      :     1.012989
      dz2     :     0.067478  d :     0.446320
      dxz     :     0.097766
      dyz     :     0.090579
      dx2y2   :     0.077908
      dxy     :     0.112588
      f0      :     0.005871  f :     0.049343
      f+1     :     0.005987
      f-1     :     0.007917
      f+2     :     0.005818
      f-2     :     0.007789
      f+3     :     0.006213
      f-3     :     0.009749
 32 C s       :     2.793607  s :     2.793607
      pz      :     0.999298  p :     2.996414
      px      :     0.995032
      py      :     1.002083
      dz2     :     0.103903  d :     0.397731
      dxz     :     0.077629
      dyz     :     0.039743
      dx2y2   :     0.088367
      dxy     :     0.088089
      f0      :     0.004939  f :     0.044098
      f+1     :     0.006155
      f-1     :     0.002961
      f+2     :     0.007676
      f-2     :     0.009713
      f+3     :     0.007274
      f-3     :     0.005380
 33 C s       :     2.789753  s :     2.789753
      pz      :     1.003038  p :     3.002212
      px      :     1.001317
      py      :     0.997856
      dz2     :     0.057997  d :     0.409627
      dxz     :     0.092262
      dyz     :     0.100408
      dx2y2   :     0.097235
      dxy     :     0.061725
      f0      :     0.006737  f :     0.044282
      f+1     :     0.005044
      f-1     :     0.006184
      f+2     :     0.006929
      f-2     :     0.006153
      f+3     :     0.006652
      f-3     :     0.006582
 34 C s       :     2.801585  s :     2.801585
      pz      :     1.000634  p :     2.992672
      px      :     0.992553
      py      :     0.999486
      dz2     :     0.095988  d :     0.402843
      dxz     :     0.059380
      dyz     :     0.065333
      dx2y2   :     0.075240
      dxy     :     0.106902
      f0      :     0.004355  f :     0.042856
      f+1     :     0.004155
      f-1     :     0.006649
      f+2     :     0.007938
      f-2     :     0.006496
      f+3     :     0.006754
      f-3     :     0.006510
 35 H s       :     0.806468  s :     0.806468
      pz      :     0.029214  p :     0.063217
      px      :     0.021232
      py      :     0.012771
 36 H s       :     0.808686  s :     0.808686
      pz      :     0.017547  p :     0.064145
      px      :     0.013530
      py      :     0.033067
 37 H s       :     0.811844  s :     0.811844
      pz      :     0.028411  p :     0.073016
      px      :     0.022612
      py      :     0.021993
 38 H s       :     0.814902  s :     0.814902
      pz      :     0.023613  p :     0.080494
      px      :     0.032265
      py      :     0.024616
 39 H s       :     0.815912  s :     0.815912
      pz      :     0.034664  p :     0.057086
      px      :     0.011272
      py      :     0.011150
 40 H s       :     0.808056  s :     0.808056
      pz      :     0.015221  p :     0.062420
      px      :     0.016427
      py      :     0.030773
 41 H s       :     0.817183  s :     0.817183
      pz      :     0.020176  p :     0.067693
      px      :     0.031380
      py      :     0.016137
 42 H s       :     0.813948  s :     0.813948
      pz      :     0.021661  p :     0.059856
      px      :     0.012088
      py      :     0.026106
 43 H s       :     0.817289  s :     0.817289
      pz      :     0.012890  p :     0.057883
      px      :     0.024265
      py      :     0.020728
 44 H s       :     0.816145  s :     0.816145
      pz      :     0.032778  p :     0.058643
      px      :     0.011290
      py      :     0.014574
 45 C s       :     2.755612  s :     2.755612
      pz      :     0.995324  p :     2.999046
      px      :     0.994296
      py      :     1.009426
      dz2     :     0.082157  d :     0.440697
      dxz     :     0.109916
      dyz     :     0.084253
      dx2y2   :     0.106633
      dxy     :     0.057739
      f0      :     0.009079  f :     0.049878
      f+1     :     0.007688
      f-1     :     0.004613
      f+2     :     0.007171
      f-2     :     0.008684
      f+3     :     0.005226
      f-3     :     0.007417
 46 C s       :     2.751083  s :     2.751083
      pz      :     0.996433  p :     3.009548
      px      :     0.997894
      py      :     1.015220
      dz2     :     0.096544  d :     0.428189
      dxz     :     0.087637
      dyz     :     0.065323
      dx2y2   :     0.071784
      dxy     :     0.106901
      f0      :     0.006136  f :     0.048320
      f+1     :     0.007426
      f-1     :     0.007228
      f+2     :     0.008312
      f-2     :     0.005225
      f+3     :     0.008033
      f-3     :     0.005961
 47 C s       :     2.766623  s :     2.766623
      pz      :     0.997048  p :     3.002320
      px      :     1.002365
      py      :     1.002906
      dz2     :     0.094192  d :     0.434885
      dxz     :     0.107719
      dyz     :     0.054901
      dx2y2   :     0.101657
      dxy     :     0.076417
      f0      :     0.006009  f :     0.048219
      f+1     :     0.007268
      f-1     :     0.006764
      f+2     :     0.006688
      f-2     :     0.007497
      f+3     :     0.005185
      f-3     :     0.008809
 48 C s       :     2.792088  s :     2.792088
      pz      :     1.000965  p :     2.992376
      px      :     0.985822
      py      :     1.005588
      dz2     :     0.080142  d :     0.407716
      dxz     :     0.096069
      dyz     :     0.079187
      dx2y2   :     0.044604
      dxy     :     0.107714
      f0      :     0.009091  f :     0.043283
      f+1     :     0.006732
      f-1     :     0.003768
      f+2     :     0.006950
      f-2     :     0.006126
      f+3     :     0.005968
      f-3     :     0.004649
 49 C s       :     2.774193  s :     2.774193
      pz      :     1.001193  p :     2.998878
      px      :     0.999889
      py      :     0.997796
      dz2     :     0.077637  d :     0.422564
      dxz     :     0.092755
      dyz     :     0.084783
      dx2y2   :     0.097006
      dxy     :     0.070383
      f0      :     0.004157  f :     0.047286
      f+1     :     0.009655
      f-1     :     0.005527
      f+2     :     0.006835
      f-2     :     0.008393
      f+3     :     0.004719
      f-3     :     0.008000
 50 H s       :     0.813232  s :     0.813232
      pz      :     0.019177  p :     0.061098
      px      :     0.027286
      py      :     0.014635
 51 H s       :     0.809311  s :     0.809311
      pz      :     0.020631  p :     0.076612
      px      :     0.018807
      py      :     0.037175
 52 H s       :     0.812836  s :     0.812836
      pz      :     0.033067  p :     0.072221
      px      :     0.018213
      py      :     0.020941
 53 H s       :     0.811641  s :     0.811641
      pz      :     0.018349  p :     0.072239
      px      :     0.025021
      py      :     0.028869
 54 H s       :     0.810299  s :     0.810299
      pz      :     0.029885  p :     0.066221
      px      :     0.017711
      py      :     0.018625
 55 H s       :     0.814330  s :     0.814330
      pz      :     0.013056  p :     0.060842
      px      :     0.012987
      py      :     0.034798
 56 H s       :     0.813743  s :     0.813743
      pz      :     0.015066  p :     0.061843
      px      :     0.020128
      py      :     0.026649
 57 H s       :     0.816899  s :     0.816899
      pz      :     0.016429  p :     0.058856
      px      :     0.021121
      py      :     0.021305
 58 H s       :     0.812014  s :     0.812014
      pz      :     0.014089  p :     0.063021
      px      :     0.013732
      py      :     0.035200
 59 H s       :     0.814214  s :     0.814214
      pz      :     0.029310  p :     0.065872
      px      :     0.014717
      py      :     0.021846
 60 C s       :     2.789319  s :     2.789319
      pz      :     0.996398  p :     3.010098
      px      :     1.011110
      py      :     1.002590
      dz2     :     0.097109  d :     0.390297
      dxz     :     0.047602
      dyz     :     0.088346
      dx2y2   :     0.065002
      dxy     :     0.092237
      f0      :     0.005703  f :     0.041419
      f+1     :     0.005938
      f-1     :     0.006574
      f+2     :     0.004507
      f-2     :     0.006113
      f+3     :     0.004861
      f-3     :     0.007722
 61 C s       :     2.783784  s :     2.783784
      pz      :     0.997448  p :     3.007368
      px      :     1.006237
      py      :     1.003683
      dz2     :     0.102345  d :     0.414206
      dxz     :     0.098812
      dyz     :     0.050351
      dx2y2   :     0.088308
      dxy     :     0.074389
      f0      :     0.005890  f :     0.044311
      f+1     :     0.007303
      f-1     :     0.007318
      f+2     :     0.004266
      f-2     :     0.007376
      f+3     :     0.007377
      f-3     :     0.004782
 62 C s       :     2.788445  s :     2.788445
      pz      :     1.001271  p :     3.001533
      px      :     1.002699
      py      :     0.997563
      dz2     :     0.080098  d :     0.415795
      dxz     :     0.081070
      dyz     :     0.101411
      dx2y2   :     0.089788
      dxy     :     0.063428
      f0      :     0.007896  f :     0.045297
      f+1     :     0.007433
      f-1     :     0.004723
      f+2     :     0.008060
      f-2     :     0.006686
      f+3     :     0.004170
      f-3     :     0.006328
 63 C s       :     2.770682  s :     2.770682
      pz      :     0.996507  p :     3.007512
      px      :     1.007297
      py      :     1.003708
      dz2     :     0.093906  d :     0.432292
      dxz     :     0.086190
      dyz     :     0.077767
      dx2y2   :     0.066042
      dxy     :     0.108386
      f0      :     0.004377  f :     0.047212
      f+1     :     0.008367
      f-1     :     0.007421
      f+2     :     0.006761
      f-2     :     0.006367
      f+3     :     0.008294
      f-3     :     0.005625
 64 C s       :     2.787460  s :     2.787460
      pz      :     0.986836  p :     3.003217
      px      :     1.009862
      py      :     1.006518
      dz2     :     0.070515  d :     0.400244
      dxz     :     0.098312
      dyz     :     0.095314
      dx2y2   :     0.085587
      dxy     :     0.050515
      f0      :     0.008073  f :     0.043817
      f+1     :     0.005076
      f-1     :     0.006191
      f+2     :     0.007627
      f-2     :     0.007262
      f+3     :     0.005474
      f-3     :     0.004114
 65 H s       :     0.818579  s :     0.818579
      pz      :     0.033396  p :     0.067932
      px      :     0.015915
      py      :     0.018620
 66 H s       :     0.819376  s :     0.819376
      pz      :     0.014936  p :     0.069729
      px      :     0.031312
      py      :     0.023481
 67 H s       :     0.818165  s :     0.818165
      pz      :     0.014127  p :     0.066311
      px      :     0.016351
      py      :     0.035833
 68 H s       :     0.815465  s :     0.815465
      pz      :     0.030167  p :     0.062279
      px      :     0.018065
      py      :     0.014047
 69 H s       :     0.801130  s :     0.801130
      pz      :     0.018766  p :     0.058891
      px      :     0.011488
      py      :     0.028637
 70 H s       :     0.813841  s :     0.813841
      pz      :     0.013419  p :     0.060658
      px      :     0.032233
      py      :     0.015006
 71 H s       :     0.815813  s :     0.815813
      pz      :     0.032999  p :     0.065459
      px      :     0.016374
      py      :     0.016086
 72 H s       :     0.806197  s :     0.806197
      pz      :     0.014591  p :     0.064830
      px      :     0.022738
      py      :     0.027501
 73 H s       :     0.812828  s :     0.812828
      pz      :     0.020305  p :     0.063420
      px      :     0.030231
      py      :     0.012884
 74 H s       :     0.808382  s :     0.808382
      pz      :     0.019215  p :     0.064685
      px      :     0.014665
      py      :     0.030805
 75 C s       :     2.763274  s :     2.763274
      pz      :     0.991579  p :     3.006829
      px      :     1.004585
      py      :     1.010664
      dz2     :     0.055181  d :     0.412338
      dxz     :     0.101010
      dyz     :     0.104999
      dx2y2   :     0.065396
      dxy     :     0.085752
      f0      :     0.007615  f :     0.048065
      f+1     :     0.008368
      f-1     :     0.006049
      f+2     :     0.005542
      f-2     :     0.007578
      f+3     :     0.008611
      f-3     :     0.004302
 76 C s       :     2.780029  s :     2.780029
      pz      :     0.978974  p :     3.004647
      px      :     1.003854
      py      :     1.021819
      dz2     :     0.116212  d :     0.392872
      dxz     :     0.076027
      dyz     :     0.067881
      dx2y2   :     0.100275
      dxy     :     0.032477
      f0      :     0.006066  f :     0.042123
      f+1     :     0.008452
      f-1     :     0.007540
      f+2     :     0.004784
      f-2     :     0.007366
      f+3     :     0.003806
      f-3     :     0.004108
 77 C s       :     2.779833  s :     2.779833
      pz      :     0.984229  p :     3.001411
      px      :     1.008998
      py      :     1.008183
      dz2     :     0.064353  d :     0.411425
      dxz     :     0.092896
      dyz     :     0.107207
      dx2y2   :     0.063090
      dxy     :     0.083880
      f0      :     0.008288  f :     0.045220
      f+1     :     0.007225
      f-1     :     0.004772
      f+2     :     0.005230
      f-2     :     0.006860
      f+3     :     0.008624
      f-3     :     0.004219
 78 C s       :     2.764756  s :     2.764756
      pz      :     1.000231  p :     3.002612
      px      :     0.996124
      py      :     1.006257
      dz2     :     0.100304  d :     0.430834
      dxz     :     0.080082
      dyz     :     0.089044
      dx2y2   :     0.082210
      dxy     :     0.079195
      f0      :     0.009452  f :     0.049808
      f+1     :     0.011560
      f-1     :     0.006725
      f+2     :     0.006114
      f-2     :     0.004014
      f+3     :     0.005177
      f-3     :     0.006766
 79 C s       :     2.760228  s :     2.760228
      pz      :     0.995075  p :     2.988808
      px      :     0.993984
      py      :     0.999748
      dz2     :     0.110444  d :     0.466790
      dxz     :     0.113654
      dyz     :     0.092907
      dx2y2   :     0.103401
      dxy     :     0.046385
      f0      :     0.007106  f :     0.051039
      f+1     :     0.009956
      f-1     :     0.009641
      f+2     :     0.008240
      f-2     :     0.006233
      f+3     :     0.004290
      f-3     :     0.005573
 80 H s       :     0.808945  s :     0.808945
      pz      :     0.018535  p :     0.067194
      px      :     0.021386
      py      :     0.027273
 81 H s       :     0.813789  s :     0.813789
      pz      :     0.024389  p :     0.071871
      px      :     0.022174
      py      :     0.025308
 82 H s       :     0.816209  s :     0.816209
      pz      :     0.013744  p :     0.066288
      px      :     0.037396
      py      :     0.015148
 83 H s       :     0.811882  s :     0.811882
      pz      :     0.016593  p :     0.072903
      px      :     0.017601
      py      :     0.038709
 84 H s       :     0.812202  s :     0.812202
      pz      :     0.020260  p :     0.068936
      px      :     0.021748
      py      :     0.026928
 85 H s       :     0.812355  s :     0.812355
      pz      :     0.021731  p :     0.062308
      px      :     0.016157
      py      :     0.024420
 86 H s       :     0.812048  s :     0.812048
      pz      :     0.019735  p :     0.068911
      px      :     0.014795
      py      :     0.034381
 87 H s       :     0.812406  s :     0.812406
      pz      :     0.014357  p :     0.063153
      px      :     0.029364
      py      :     0.019432
 88 H s       :     0.814309  s :     0.814309
      pz      :     0.015515  p :     0.063637
      px      :     0.014953
      py      :     0.033169
 89 H s       :     0.812359  s :     0.812359
      pz      :     0.016888  p :     0.064452
      px      :     0.031829
      py      :     0.015735


                      *****************************
                      * 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      6.1705     6.0000    -0.1705     4.0092     3.6844     0.3248
  1 C      6.2002     6.0000    -0.2002     4.0299     3.6995     0.3304
  2 C      6.1084     6.0000    -0.1084     3.9648     3.6433     0.3215
  3 C      6.2146     6.0000    -0.2146     4.0165     3.6926     0.3239
  4 C      6.1522     6.0000    -0.1522     3.9889     3.6702     0.3187
  5 H      0.9112     1.0000     0.0888     0.9865     0.9342     0.0523
  6 H      0.9129     1.0000     0.0871     0.9835     0.9307     0.0528
  7 H      0.9117     1.0000     0.0883     0.9845     0.9323     0.0523
  8 H      0.9039     1.0000     0.0961     0.9884     0.9370     0.0514
  9 H      0.9415     1.0000     0.0585     1.0020     0.9471     0.0549
 10 H      0.9265     1.0000     0.0735     1.0098     0.9593     0.0505
 11 H      0.9112     1.0000     0.0888     0.9797     0.9271     0.0526
 12 H      0.9107     1.0000     0.0893     0.9863     0.9344     0.0519
 13 H      0.9219     1.0000     0.0781     0.9924     0.9414     0.0510
 14 H      0.9070     1.0000     0.0930     0.9824     0.9318     0.0506
 15 C      6.2308     6.0000    -0.2308     4.0375     3.7158     0.3217
 16 C      6.1193     6.0000    -0.1193     3.9304     3.6074     0.3230
 17 C      6.1486     6.0000    -0.1486     4.0311     3.7081     0.3230
 18 C      6.1960     6.0000    -0.1960     4.0274     3.7004     0.3269
 19 C      6.1136     6.0000    -0.1136     4.0003     3.6912     0.3091
 20 H      0.9093     1.0000     0.0907     0.9869     0.9356     0.0513
 21 H      0.9187     1.0000     0.0813     0.9804     0.9260     0.0543
 22 H      0.9388     1.0000     0.0612     0.9856     0.9277     0.0579
 23 H      0.9450     1.0000     0.0550     1.0160     0.9639     0.0521
 24 H      0.9128     1.0000     0.0872     0.9851     0.9345     0.0507
 25 H      0.9030     1.0000     0.0970     0.9902     0.9373     0.0528
 26 H      0.9221     1.0000     0.0779     0.9837     0.9267     0.0570
 27 H      0.9044     1.0000     0.0956     0.9838     0.9299     0.0539
 28 H      0.9236     1.0000     0.0764     0.9872     0.9362     0.0510
 29 H      0.9148     1.0000     0.0852     0.9901     0.9423     0.0478
 30 C      6.1396     6.0000    -0.1396     3.9897     3.6651     0.3247
 31 C      6.2267     6.0000    -0.2267     3.9865     3.6673     0.3192
 32 C      6.1332     6.0000    -0.1332     4.0134     3.6867     0.3267
 33 C      6.1752     6.0000    -0.1752     4.0136     3.6877     0.3259
 34 C      6.2081     6.0000    -0.2081     3.9981     3.6607     0.3374
 35 H      0.9174     1.0000     0.0826     0.9697     0.9158     0.0539
 36 H      0.9015     1.0000     0.0985     0.9749     0.9246     0.0503
 37 H      0.9154     1.0000     0.0846     0.9820     0.9318     0.0502
 38 H      0.9083     1.0000     0.0917     0.9770     0.9280     0.0489
 39 H      0.9020     1.0000     0.0980     0.9851     0.9317     0.0535
 40 H      0.9203     1.0000     0.0797     0.9865     0.9332     0.0534
 41 H      0.9069     1.0000     0.0931     0.9874     0.9367     0.0507
 42 H      0.9246     1.0000     0.0754     0.9831     0.9280     0.0551
 43 H      0.9098     1.0000     0.0902     0.9848     0.9301     0.0548
 44 H      0.9091     1.0000     0.0909     0.9842     0.9278     0.0564
 45 C      6.1492     6.0000    -0.1492     4.0013     3.6902     0.3111
 46 C      6.1490     6.0000    -0.1490     4.0054     3.6959     0.3095
 47 C      6.1767     6.0000    -0.1767     3.9903     3.6738     0.3165
 48 C      6.2015     6.0000    -0.2015     4.0128     3.6851     0.3277
 49 C      6.1553     6.0000    -0.1553     3.9887     3.6714     0.3172
 50 H      0.9171     1.0000     0.0829     0.9856     0.9335     0.0521
 51 H      0.9266     1.0000     0.0734     0.9915     0.9428     0.0486
 52 H      0.9270     1.0000     0.0730     0.9923     0.9424     0.0499
 53 H      0.9190     1.0000     0.0810     0.9893     0.9399     0.0493
 54 H      0.9158     1.0000     0.0842     0.9837     0.9323     0.0514
 55 H      0.9091     1.0000     0.0909     0.9838     0.9310     0.0528
 56 H      0.9169     1.0000     0.0831     0.9835     0.9298     0.0537
 57 H      0.9040     1.0000     0.0960     0.9843     0.9308     0.0535
 58 H      0.9132     1.0000     0.0868     0.9873     0.9358     0.0515
 59 H      0.9197     1.0000     0.0803     0.9874     0.9360     0.0513
 60 C      6.1865     6.0000    -0.1865     3.9951     3.6654     0.3296
 61 C      6.1868     6.0000    -0.1868     3.9707     3.6406     0.3302
 62 C      6.1956     6.0000    -0.1956     4.0057     3.6752     0.3304
 63 C      6.1488     6.0000    -0.1488     3.9939     3.6735     0.3204
 64 C      6.1660     6.0000    -0.1660     4.0257     3.7030     0.3227
 65 H      0.9107     1.0000     0.0893     0.9863     0.9355     0.0507
 66 H      0.9078     1.0000     0.0922     0.9857     0.9345     0.0512
 67 H      0.9145     1.0000     0.0855     0.9764     0.9230     0.0534
 68 H      0.9135     1.0000     0.0865     0.9834     0.9300     0.0534
 69 H      0.9219     1.0000     0.0781     0.9793     0.9235     0.0558
 70 H      0.9053     1.0000     0.0947     0.9786     0.9258     0.0528
 71 H      0.9029     1.0000     0.0971     0.9788     0.9281     0.0507
 72 H      0.9215     1.0000     0.0785     0.9848     0.9318     0.0530
 73 H      0.9067     1.0000     0.0933     0.9882     0.9368     0.0515
 74 H      0.9082     1.0000     0.0918     0.9838     0.9323     0.0516
 75 C      6.1373     6.0000    -0.1373     4.0065     3.6952     0.3113
 76 C      6.1761     6.0000    -0.1761     4.0164     3.6965     0.3199
 77 C      6.1759     6.0000    -0.1759     4.0028     3.6805     0.3223
 78 C      6.1454     6.0000    -0.1454     3.9943     3.6807     0.3136
 79 C      6.1844     6.0000    -0.1844     3.9686     3.6477     0.3209
 80 H      0.9208     1.0000     0.0792     0.9882     0.9383     0.0500
 81 H      0.9090     1.0000     0.0910     0.9923     0.9445     0.0478
 82 H      0.9063     1.0000     0.0937     0.9872     0.9365     0.0507
 83 H      0.9158     1.0000     0.0842     0.9887     0.9390     0.0497
 84 H      0.9164     1.0000     0.0836     0.9898     0.9392     0.0506
 85 H      0.9159     1.0000     0.0841     0.9853     0.9323     0.0530
 86 H      0.9187     1.0000     0.0813     0.9917     0.9421     0.0496
 87 H      0.9194     1.0000     0.0806     0.9857     0.9340     0.0517
 88 H      0.9249     1.0000     0.0751     0.9839     0.9305     0.0535
 89 H      0.9342     1.0000     0.0658     0.9920     0.9381     0.0539

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9111 B(  0-C ,  4-C ) :   0.9091 B(  0-C ,  5-H ) :   0.9503 
B(  0-C ,  6-H ) :   0.9537 B(  1-C ,  2-C ) :   0.9077 B(  1-C ,  7-H ) :   0.9489 
B(  1-C ,  8-H ) :   0.9427 B(  2-C ,  3-C ) :   0.8954 B(  2-C ,  9-H ) :   0.9478 
B(  2-C , 10-H ) :   0.9550 B(  3-C ,  4-C ) :   0.9060 B(  3-C , 11-H ) :   0.9566 
B(  3-C , 12-H ) :   0.9541 B(  4-C , 13-H ) :   0.9571 B(  4-C , 14-H ) :   0.9467 
B( 15-C , 16-C ) :   0.8989 B( 15-C , 19-C ) :   0.9083 B( 15-C , 20-H ) :   0.9576 
B( 15-C , 21-H ) :   0.9528 B( 16-C , 17-C ) :   0.8874 B( 16-C , 22-H ) :   0.9410 
B( 16-C , 23-H ) :   0.9551 B( 17-C , 18-C ) :   0.9293 B( 17-C , 24-H ) :   0.9542 
B( 17-C , 25-H ) :   0.9423 B( 18-C , 19-C ) :   0.9153 B( 18-C , 26-H ) :   0.9531 
B( 18-C , 27-H ) :   0.9426 B( 19-C , 28-H ) :   0.9574 B( 19-C , 29-H ) :   0.9557 
B( 30-C , 31-C ) :   0.8926 B( 30-C , 34-C ) :   0.8966 B( 30-C , 35-H ) :   0.9451 
B( 30-C , 36-H ) :   0.9530 B( 31-C , 32-C ) :   0.9047 B( 31-C , 37-H ) :   0.9563 
B( 31-C , 38-H ) :   0.9595 B( 32-C , 33-C ) :   0.9268 B( 32-C , 39-H ) :   0.9350 
B( 32-C , 40-H ) :   0.9540 B( 33-C , 34-C ) :   0.9066 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9498 B( 34-C , 43-H ) :   0.9498 B( 34-C , 44-H ) :   0.9450 
B( 45-C , 46-C ) :   0.9146 B( 45-C , 49-C ) :   0.9009 B( 45-C , 50-H ) :   0.9453 
B( 45-C , 51-H ) :   0.9653 B( 46-C , 47-C ) :   0.9019 B( 46-C , 52-H ) :   0.9585 
B( 46-C , 53-H ) :   0.9510 B( 47-C , 48-C ) :   0.9066 B( 47-C , 54-H ) :   0.9573 
B( 47-C , 55-H ) :   0.9461 B( 48-C , 49-C ) :   0.9074 B( 48-C , 56-H ) :   0.9532 
B( 48-C , 57-H ) :   0.9419 B( 49-C , 58-H ) :   0.9531 B( 49-C , 59-H ) :   0.9493 
B( 60-C , 61-C ) :   0.8835 B( 60-C , 64-C ) :   0.9070 B( 60-C , 65-H ) :   0.9596 
B( 60-C , 66-H ) :   0.9531 B( 61-C , 62-C ) :   0.9041 B( 61-C , 67-H ) :   0.9455 
B( 61-C , 68-H ) :   0.9527 B( 62-C , 63-C ) :   0.9007 B( 62-C , 69-H ) :   0.9454 
B( 62-C , 70-H ) :   0.9467 B( 63-C , 64-C ) :   0.9264 B( 63-C , 71-H ) :   0.9431 
B( 63-C , 72-H ) :   0.9531 B( 64-C , 73-H ) :   0.9435 B( 64-C , 74-H ) :   0.9498 
B( 75-C , 76-C ) :   0.9113 B( 75-C , 79-C ) :   0.8989 B( 75-C , 80-H ) :   0.9566 
B( 75-C , 81-H ) :   0.9492 B( 76-C , 77-C ) :   0.9059 B( 76-C , 82-H ) :   0.9467 
B( 76-C , 83-H ) :   0.9583 B( 77-C , 78-C ) :   0.9130 B( 77-C , 84-H ) :   0.9522 
B( 77-C , 85-H ) :   0.9475 B( 78-C , 79-C ) :   0.8931 B( 78-C , 86-H ) :   0.9505 
B( 78-C , 87-H ) :   0.9527 B( 79-C , 88-H ) :   0.9524 B( 79-C , 89-H ) :   0.9637 



                *******************************************
                * 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 :   -0.217530
   1 C :   -0.246977
   2 C :   -0.176844
   3 C :   -0.255919
   4 C :   -0.207870
   5 H :    0.114360
   6 H :    0.110666
   7 H :    0.112434
   8 H :    0.120136
   9 H :    0.088196
  10 H :    0.102467
  11 H :    0.113800
  12 H :    0.115470
  13 H :    0.106198
  14 H :    0.116817
  15 C :   -0.265352
  16 C :   -0.193584
  17 C :   -0.199635
  18 C :   -0.233110
  19 C :   -0.179042
  20 H :    0.117579
  21 H :    0.105020
  22 H :    0.093746
  23 H :    0.088979
  24 H :    0.111310
  25 H :    0.118381
  26 H :    0.102142
  27 H :    0.116695
  28 H :    0.104301
  29 H :    0.111036
  30 C :   -0.204133
  31 C :   -0.285170
  32 C :   -0.182645
  33 C :   -0.223986
  34 C :   -0.252066
  35 H :    0.115281
  36 H :    0.122854
  37 H :    0.112583
  38 H :    0.125013
  39 H :    0.122159
  40 H :    0.103460
  41 H :    0.115716
  42 H :    0.101704
  43 H :    0.112925
  44 H :    0.117182
  45 C :   -0.201625
  46 C :   -0.208510
  47 C :   -0.226513
  48 C :   -0.244579
  49 C :   -0.207566
  50 H :    0.109011
  51 H :    0.100635
  52 H :    0.102760
  53 H :    0.107475
  54 H :    0.110625
  55 H :    0.115445
  56 H :    0.107961
  57 H :    0.118532
  58 H :    0.111360
  59 H :    0.104621
  60 C :   -0.237806
  61 C :   -0.234971
  62 C :   -0.241667
  63 C :   -0.208578
  64 C :   -0.208249
  65 H :    0.112055
  66 H :    0.118261
  67 H :    0.113583
  68 H :    0.110062
  69 H :    0.110704
  70 H :    0.118126
  71 H :    0.120686
  72 H :    0.105789
  73 H :    0.114519
  74 H :    0.113289
  75 C :   -0.191096
  76 C :   -0.225988
  77 C :   -0.224936
  78 C :   -0.197508
  79 C :   -0.240867
  80 H :    0.104763
  81 H :    0.113754
  82 H :    0.116683
  83 H :    0.110548
  84 H :    0.107910
  85 H :    0.109322
  86 H :    0.107299
  87 H :    0.105511
  88 H :    0.102790
  89 H :    0.101637
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260304
   1 C :   -0.253798
   2 C :   -0.254713
   3 C :   -0.266859
   4 C :   -0.261809
   5 H :    0.131827
   6 H :    0.133925
   7 H :    0.135075
   8 H :    0.134044
   9 H :    0.137676
  10 H :    0.122126
  11 H :    0.130779
  12 H :    0.127959
  13 H :    0.128461
  14 H :    0.125534
  15 C :   -0.275711
  16 C :   -0.280358
  17 C :   -0.249580
  18 C :   -0.270162
  19 C :   -0.271433
  20 H :    0.135686
  21 H :    0.138580
  22 H :    0.152697
  23 H :    0.115579
  24 H :    0.132250
  25 H :    0.133633
  26 H :    0.148366
  27 H :    0.139996
  28 H :    0.134916
  29 H :    0.119806
  30 C :   -0.279279
  31 C :   -0.282649
  32 C :   -0.251264
  33 C :   -0.265478
  34 C :   -0.260260
  35 H :    0.140200
  36 H :    0.136545
  37 H :    0.124760
  38 H :    0.112110
  39 H :    0.137775
  40 H :    0.139571
  41 H :    0.124151
  42 H :    0.136913
  43 H :    0.136026
  44 H :    0.135294
  45 C :   -0.264044
  46 C :   -0.256186
  47 C :   -0.271957
  48 C :   -0.255474
  49 C :   -0.262318
  50 H :    0.136608
  51 H :    0.122084
  52 H :    0.123786
  53 H :    0.124770
  54 H :    0.133083
  55 H :    0.135592
  56 H :    0.134762
  57 H :    0.134980
  58 H :    0.134846
  59 H :    0.129331
  60 C :   -0.250055
  61 C :   -0.269654
  62 C :   -0.271813
  63 C :   -0.277801
  64 C :   -0.254092
  65 H :    0.122563
  66 H :    0.119887
  67 H :    0.124975
  68 H :    0.132875
  69 H :    0.150765
  70 H :    0.135395
  71 H :    0.128010
  72 H :    0.139773
  73 H :    0.133561
  74 H :    0.136210
  75 C :   -0.249262
  76 C :   -0.238443
  77 C :   -0.256738
  78 C :   -0.267169
  79 C :   -0.286916
  80 H :    0.132920
  81 H :    0.122602
  82 H :    0.127315
  83 H :    0.123820
  84 H :    0.127834
  85 H :    0.136111
  86 H :    0.128162
  87 H :    0.134031
  88 H :    0.132855
  89 H :    0.133807

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.792649  s :     2.792649
      pz      :     1.008131  p :     3.019439
      px      :     0.997572
      py      :     1.013736
      dz2     :     0.058532  d :     0.404585
      dxz     :     0.104664
      dyz     :     0.082747
      dx2y2   :     0.070684
      dxy     :     0.087958
      f0      :     0.005466  f :     0.043631
      f+1     :     0.006264
      f-1     :     0.006485
      f+2     :     0.005362
      f-2     :     0.007024
      f+3     :     0.007367
      f-3     :     0.005663
  1 C s       :     2.798088  s :     2.798088
      pz      :     1.022044  p :     3.034149
      px      :     1.003919
      py      :     1.008186
      dz2     :     0.087360  d :     0.379487
      dxz     :     0.061893
      dyz     :     0.048393
      dx2y2   :     0.095586
      dxy     :     0.086255
      f0      :     0.006034  f :     0.042074
      f+1     :     0.004734
      f-1     :     0.002415
      f+2     :     0.006776
      f-2     :     0.007417
      f+3     :     0.007172
      f-3     :     0.007527
  2 C s       :     2.786702  s :     2.786702
      pz      :     1.021674  p :     3.032779
      px      :     1.013749
      py      :     0.997356
      dz2     :     0.062859  d :     0.391796
      dxz     :     0.068089
      dyz     :     0.088762
      dx2y2   :     0.082075
      dxy     :     0.090012
      f0      :     0.004129  f :     0.043435
      f+1     :     0.004061
      f-1     :     0.008406
      f+2     :     0.005493
      f-2     :     0.006604
      f+3     :     0.006356
      f-3     :     0.008387
  3 C s       :     2.781035  s :     2.781035
      pz      :     1.028084  p :     3.028353
      px      :     1.001993
      py      :     0.998276
      dz2     :     0.054436  d :     0.412861
      dxz     :     0.091344
      dyz     :     0.083881
      dx2y2   :     0.093468
      dxy     :     0.089731
      f0      :     0.004789  f :     0.044610
      f+1     :     0.007576
      f-1     :     0.004618
      f+2     :     0.006235
      f-2     :     0.005537
      f+3     :     0.007702
      f-3     :     0.008152
  4 C s       :     2.778799  s :     2.778799
      pz      :     1.016117  p :     3.032808
      px      :     1.002909
      py      :     1.013781
      dz2     :     0.114336  d :     0.405304
      dxz     :     0.053784
      dyz     :     0.063944
      dx2y2   :     0.072839
      dxy     :     0.100401
      f0      :     0.005585  f :     0.044898
      f+1     :     0.004862
      f-1     :     0.006222
      f+2     :     0.007689
      f-2     :     0.007347
      f+3     :     0.006283
      f-3     :     0.006910
  5 H s       :     0.800962  s :     0.800962
      pz      :     0.023206  p :     0.067210
      px      :     0.018712
      py      :     0.025292
  6 H s       :     0.803362  s :     0.803362
      pz      :     0.023330  p :     0.062713
      px      :     0.023108
      py      :     0.016275
  7 H s       :     0.800418  s :     0.800418
      pz      :     0.036270  p :     0.064507
      px      :     0.014766
      py      :     0.013471
  8 H s       :     0.800009  s :     0.800009
      pz      :     0.017627  p :     0.065946
      px      :     0.015393
      py      :     0.032927
  9 H s       :     0.798677  s :     0.798677
      pz      :     0.029565  p :     0.063646
      px      :     0.014607
      py      :     0.019475
 10 H s       :     0.805241  s :     0.805241
      pz      :     0.021777  p :     0.072633
      px      :     0.032242
      py      :     0.018614
 11 H s       :     0.803435  s :     0.803435
      pz      :     0.019948  p :     0.065786
      px      :     0.015273
      py      :     0.030564
 12 H s       :     0.804162  s :     0.804162
      pz      :     0.027015  p :     0.067879
      px      :     0.023016
      py      :     0.017849
 13 H s       :     0.800563  s :     0.800563
      pz      :     0.016794  p :     0.070976
      px      :     0.029765
      py      :     0.024417
 14 H s       :     0.806858  s :     0.806858
      pz      :     0.036761  p :     0.067608
      px      :     0.014959
      py      :     0.015888
 15 C s       :     2.768172  s :     2.768172
      pz      :     0.999315  p :     3.016516
      px      :     1.004647
      py      :     1.012554
      dz2     :     0.117449  d :     0.440425
      dxz     :     0.106546
      dyz     :     0.069657
      dx2y2   :     0.061124
      dxy     :     0.085649
      f0      :     0.008879  f :     0.050598
      f+1     :     0.009964
      f-1     :     0.007807
      f+2     :     0.005959
      f-2     :     0.008558
      f+3     :     0.003713
      f-3     :     0.005718
 16 C s       :     2.769897  s :     2.769897
      pz      :     0.988891  p :     3.025185
      px      :     1.018381
      py      :     1.017913
      dz2     :     0.096929  d :     0.435867
      dxz     :     0.088768
      dyz     :     0.065802
      dx2y2   :     0.088315
      dxy     :     0.096052
      f0      :     0.004712  f :     0.049410
      f+1     :     0.010020
      f-1     :     0.006467
      f+2     :     0.006248
      f-2     :     0.008014
      f+3     :     0.008312
      f-3     :     0.005637
 17 C s       :     2.791265  s :     2.791265
      pz      :     0.993964  p :     3.023608
      px      :     1.007805
      py      :     1.021839
      dz2     :     0.094229  d :     0.390692
      dxz     :     0.074812
      dyz     :     0.086290
      dx2y2   :     0.090343
      dxy     :     0.045018
      f0      :     0.006052  f :     0.044015
      f+1     :     0.009231
      f-1     :     0.006570
      f+2     :     0.006106
      f-2     :     0.006725
      f+3     :     0.004257
      f-3     :     0.005074
 18 C s       :     2.790226  s :     2.790226
      pz      :     0.981440  p :     3.006010
      px      :     1.016062
      py      :     1.008509
      dz2     :     0.082603  d :     0.426176
      dxz     :     0.117845
      dyz     :     0.073472
      dx2y2   :     0.088540
      dxy     :     0.063716
      f0      :     0.009096  f :     0.047750
      f+1     :     0.006226
      f-1     :     0.006946
      f+2     :     0.004858
      f-2     :     0.007227
      f+3     :     0.007966
      f-3     :     0.005431
 19 C s       :     2.754131  s :     2.754131
      pz      :     0.994775  p :     3.029056
      px      :     1.011869
      py      :     1.022412
      dz2     :     0.078558  d :     0.436432
      dxz     :     0.089035
      dyz     :     0.102890
      dx2y2   :     0.075629
      dxy     :     0.090321
      f0      :     0.010816  f :     0.051814
      f+1     :     0.008360
      f-1     :     0.005482
      f+2     :     0.007297
      f-2     :     0.005880
      f+3     :     0.008593
      f-3     :     0.005386
 20 H s       :     0.795790  s :     0.795790
      pz      :     0.016729  p :     0.068524
      px      :     0.016531
      py      :     0.035264
 21 H s       :     0.801935  s :     0.801935
      pz      :     0.015083  p :     0.059485
      px      :     0.024750
      py      :     0.019652
 22 H s       :     0.792673  s :     0.792673
      pz      :     0.026169  p :     0.054630
      px      :     0.013817
      py      :     0.014644
 23 H s       :     0.808197  s :     0.808197
      pz      :     0.018898  p :     0.076224
      px      :     0.020859
      py      :     0.036467
 24 H s       :     0.799724  s :     0.799724
      pz      :     0.018400  p :     0.068026
      px      :     0.016708
      py      :     0.032918
 25 H s       :     0.804733  s :     0.804733
      pz      :     0.013799  p :     0.061635
      px      :     0.033200
      py      :     0.014635
 26 H s       :     0.796171  s :     0.796171
      pz      :     0.012621  p :     0.055463
      px      :     0.012653
      py      :     0.030188
 27 H s       :     0.801643  s :     0.801643
      pz      :     0.021068  p :     0.058361
      px      :     0.021508
      py      :     0.015785
 28 H s       :     0.797909  s :     0.797909
      pz      :     0.017263  p :     0.067175
      px      :     0.025339
      py      :     0.024574
 29 H s       :     0.805137  s :     0.805137
      pz      :     0.026300  p :     0.075057
      px      :     0.017417
      py      :     0.031340
 30 C s       :     2.773372  s :     2.773372
      pz      :     1.014783  p :     3.033861
      px      :     1.002357
      py      :     1.016721
      dz2     :     0.074857  d :     0.423781
      dxz     :     0.100008
      dyz     :     0.065517
      dx2y2   :     0.107687
      dxy     :     0.075712
      f0      :     0.005102  f :     0.048265
      f+1     :     0.008624
      f-1     :     0.005394
      f+2     :     0.007839
      f-2     :     0.005519
      f+3     :     0.006831
      f-3     :     0.008955
 31 C s       :     2.748415  s :     2.748415
      pz      :     1.032824  p :     3.047797
      px      :     0.995429
      py      :     1.019544
      dz2     :     0.068296  d :     0.437450
      dxz     :     0.094608
      dyz     :     0.086707
      dx2y2   :     0.079119
      dxy     :     0.108721
      f0      :     0.005860  f :     0.048986
      f+1     :     0.005993
      f-1     :     0.007850
      f+2     :     0.005856
      f-2     :     0.007495
      f+3     :     0.006215
      f-3     :     0.009716
 32 C s       :     2.800022  s :     2.800022
      pz      :     1.010370  p :     3.019710
      px      :     0.997421
      py      :     1.011919
      dz2     :     0.100107  d :     0.387637
      dxz     :     0.076201
      dyz     :     0.038798
      dx2y2   :     0.086618
      dxy     :     0.085913
      f0      :     0.004719  f :     0.043895
      f+1     :     0.006256
      f-1     :     0.002951
      f+2     :     0.007625
      f-2     :     0.009741
      f+3     :     0.007199
      f-3     :     0.005405
 33 C s       :     2.795894  s :     2.795894
      pz      :     1.010928  p :     3.026603
      px      :     1.008622
      py      :     1.007052
      dz2     :     0.059475  d :     0.399021
      dxz     :     0.088289
      dyz     :     0.095113
      dx2y2   :     0.094152
      dxy     :     0.061993
      f0      :     0.006654  f :     0.043961
      f+1     :     0.005092
      f-1     :     0.006190
      f+2     :     0.006628
      f-2     :     0.006181
      f+3     :     0.006652
      f-3     :     0.006564
 34 C s       :     2.808496  s :     2.808496
      pz      :     1.011988  p :     3.016466
      px      :     0.996554
      py      :     1.007925
      dz2     :     0.092352  d :     0.392705
      dxz     :     0.059953
      dyz     :     0.062162
      dx2y2   :     0.074543
      dxy     :     0.103695
      f0      :     0.004254  f :     0.042593
      f+1     :     0.004145
      f-1     :     0.006572
      f+2     :     0.007941
      f-2     :     0.006493
      f+3     :     0.006778
      f-3     :     0.006410
 35 H s       :     0.795205  s :     0.795205
      pz      :     0.029470  p :     0.064595
      px      :     0.021670
      py      :     0.013456
 36 H s       :     0.797958  s :     0.797958
      pz      :     0.018097  p :     0.065496
      px      :     0.014255
      py      :     0.033144
 37 H s       :     0.800448  s :     0.800448
      pz      :     0.028951  p :     0.074792
      px      :     0.023169
      py      :     0.022672
 38 H s       :     0.805713  s :     0.805713
      pz      :     0.024371  p :     0.082176
      px      :     0.032523
      py      :     0.025282
 39 H s       :     0.804189  s :     0.804189
      pz      :     0.034549  p :     0.058035
      px      :     0.011794
      py      :     0.011692
 40 H s       :     0.796948  s :     0.796948
      pz      :     0.015651  p :     0.063481
      px      :     0.016905
      py      :     0.030925
 41 H s       :     0.806958  s :     0.806958
      pz      :     0.020645  p :     0.068891
      px      :     0.031550
      py      :     0.016695
 42 H s       :     0.802069  s :     0.802069
      pz      :     0.021887  p :     0.061017
      px      :     0.012736
      py      :     0.026395
 43 H s       :     0.805015  s :     0.805015
      pz      :     0.013397  p :     0.058959
      px      :     0.024441
      py      :     0.021122
 44 H s       :     0.805010  s :     0.805010
      pz      :     0.032786  p :     0.059696
      px      :     0.011886
      py      :     0.015025
 45 C s       :     2.760874  s :     2.760874
      pz      :     1.000696  p :     3.022205
      px      :     1.002561
      py      :     1.018948
      dz2     :     0.083081  d :     0.431347
      dxz     :     0.105915
      dyz     :     0.081193
      dx2y2   :     0.102765
      dxy     :     0.058393
      f0      :     0.009052  f :     0.049617
      f+1     :     0.007763
      f-1     :     0.004586
      f+2     :     0.006921
      f-2     :     0.008718
      f+3     :     0.005198
      f-3     :     0.007379
 46 C s       :     2.756370  s :     2.756370
      pz      :     1.004482  p :     3.033009
      px      :     1.002239
      py      :     1.026288
      dz2     :     0.093938  d :     0.418720
      dxz     :     0.088173
      dyz     :     0.061458
      dx2y2   :     0.069982
      dxy     :     0.105169
      f0      :     0.006203  f :     0.048087
      f+1     :     0.007331
      f-1     :     0.007062
      f+2     :     0.008315
      f-2     :     0.005243
      f+3     :     0.007942
      f-3     :     0.005992
 47 C s       :     2.772008  s :     2.772008
      pz      :     1.005919  p :     3.027187
      px      :     1.005047
      py      :     1.016222
      dz2     :     0.091911  d :     0.424776
      dxz     :     0.106157
      dyz     :     0.052626
      dx2y2   :     0.097188
      dxy     :     0.076895
      f0      :     0.006106  f :     0.047985
      f+1     :     0.007115
      f-1     :     0.006613
      f+2     :     0.006805
      f-2     :     0.007413
      f+3     :     0.005163
      f-3     :     0.008770
 48 C s       :     2.798122  s :     2.798122
      pz      :     1.006479  p :     3.016516
      px      :     0.993469
      py      :     1.016568
      dz2     :     0.080669  d :     0.397787
      dxz     :     0.093081
      dyz     :     0.075832
      dx2y2   :     0.045185
      dxy     :     0.103020
      f0      :     0.009053  f :     0.043049
      f+1     :     0.006753
      f-1     :     0.003777
      f+2     :     0.007033
      f-2     :     0.005896
      f+3     :     0.005904
      f-3     :     0.004633
 49 C s       :     2.779851  s :     2.779851
      pz      :     1.010039  p :     3.023148
      px      :     1.002909
      py      :     1.010200
      dz2     :     0.077186  d :     0.412274
      dxz     :     0.090079
      dyz     :     0.081271
      dx2y2   :     0.093086
      dxy     :     0.070651
      f0      :     0.004141  f :     0.047046
      f+1     :     0.009869
      f-1     :     0.005327
      f+2     :     0.006699
      f-2     :     0.008369
      f+3     :     0.004724
      f-3     :     0.007917
 50 H s       :     0.800927  s :     0.800927
      pz      :     0.019621  p :     0.062465
      px      :     0.027660
      py      :     0.015184
 51 H s       :     0.799845  s :     0.799845
      pz      :     0.021269  p :     0.078070
      px      :     0.019571
      py      :     0.037230
 52 H s       :     0.802494  s :     0.802494
      pz      :     0.033275  p :     0.073720
      px      :     0.018886
      py      :     0.021559
 53 H s       :     0.801607  s :     0.801607
      pz      :     0.018948  p :     0.073623
      px      :     0.025396
      py      :     0.029280
 54 H s       :     0.799404  s :     0.799404
      pz      :     0.030090  p :     0.067512
      px      :     0.018266
      py      :     0.019156
 55 H s       :     0.802344  s :     0.802344
      pz      :     0.013640  p :     0.062064
      px      :     0.013576
      py      :     0.034848
 56 H s       :     0.802282  s :     0.802282
      pz      :     0.015619  p :     0.062956
      px      :     0.020550
      py      :     0.026788
 57 H s       :     0.805123  s :     0.805123
      pz      :     0.016912  p :     0.059897
      px      :     0.021433
      py      :     0.021551
 58 H s       :     0.800934  s :     0.800934
      pz      :     0.014755  p :     0.064221
      px      :     0.014387
      py      :     0.035078
 59 H s       :     0.803587  s :     0.803587
      pz      :     0.029576  p :     0.067083
      px      :     0.015306
      py      :     0.022201
 60 C s       :     2.795671  s :     2.795671
      pz      :     1.003146  p :     3.033009
      px      :     1.020311
      py      :     1.009552
      dz2     :     0.093804  d :     0.380255
      dxz     :     0.048476
      dyz     :     0.084704
      dx2y2   :     0.065554
      dxy     :     0.087716
      f0      :     0.005731  f :     0.041120
      f+1     :     0.005881
      f-1     :     0.006339
      f+2     :     0.004470
      f-2     :     0.006209
      f+3     :     0.004926
      f-3     :     0.007563
 61 C s       :     2.790153  s :     2.790153
      pz      :     1.005472  p :     3.031437
      px      :     1.012706
      py      :     1.013258
      dz2     :     0.099370  d :     0.404075
      dxz     :     0.094976
      dyz     :     0.051033
      dx2y2   :     0.086922
      dxy     :     0.071774
      f0      :     0.005982  f :     0.043989
      f+1     :     0.007047
      f-1     :     0.007234
      f+2     :     0.004240
      f-2     :     0.007429
      f+3     :     0.007333
      f-3     :     0.004724
 62 C s       :     2.795192  s :     2.795192
      pz      :     1.006391  p :     3.026148
      px      :     1.011734
      py      :     1.008023
      dz2     :     0.079923  d :     0.405444
      dxz     :     0.078713
      dyz     :     0.097585
      dx2y2   :     0.087672
      dxy     :     0.061551
      f0      :     0.007873  f :     0.045029
      f+1     :     0.007386
      f-1     :     0.004789
      f+2     :     0.007973
      f-2     :     0.006606
      f+3     :     0.004166
      f-3     :     0.006236
 63 C s       :     2.776539  s :     2.776539
      pz      :     1.005257  p :     3.031859
      px      :     1.014646
      py      :     1.011957
      dz2     :     0.092456  d :     0.422517
      dxz     :     0.083523
      dyz     :     0.075582
      dx2y2   :     0.067776
      dxy     :     0.103179
      f0      :     0.004295  f :     0.046886
      f+1     :     0.008358
      f-1     :     0.007384
      f+2     :     0.006825
      f-2     :     0.006202
      f+3     :     0.008204
      f-3     :     0.005618
 64 C s       :     2.793524  s :     2.793524
      pz      :     0.991694  p :     3.027364
      px      :     1.018707
      py      :     1.016963
      dz2     :     0.071083  d :     0.389642
      dxz     :     0.094404
      dyz     :     0.091467
      dx2y2   :     0.083378
      dxy     :     0.049309
      f0      :     0.008028  f :     0.043562
      f+1     :     0.005168
      f-1     :     0.006146
      f+2     :     0.007468
      f-2     :     0.007220
      f+3     :     0.005433
      f-3     :     0.004101
 65 H s       :     0.808253  s :     0.808253
      pz      :     0.033436  p :     0.069184
      px      :     0.016535
      py      :     0.019214
 66 H s       :     0.809134  s :     0.809134
      pz      :     0.015597  p :     0.070978
      px      :     0.031559
      py      :     0.023822
 67 H s       :     0.807394  s :     0.807394
      pz      :     0.014784  p :     0.067631
      px      :     0.016982
      py      :     0.035866
 68 H s       :     0.803568  s :     0.803568
      pz      :     0.030330  p :     0.063557
      px      :     0.018613
      py      :     0.014614
 69 H s       :     0.789234  s :     0.789234
      pz      :     0.019094  p :     0.060002
      px      :     0.012122
      py      :     0.028785
 70 H s       :     0.802808  s :     0.802808
      pz      :     0.013992  p :     0.061797
      px      :     0.032231
      py      :     0.015575
 71 H s       :     0.805281  s :     0.805281
      pz      :     0.033039  p :     0.066709
      px      :     0.016979
      py      :     0.016692
 72 H s       :     0.793946  s :     0.793946
      pz      :     0.015290  p :     0.066281
      px      :     0.023183
      py      :     0.027808
 73 H s       :     0.801934  s :     0.801934
      pz      :     0.020606  p :     0.064506
      px      :     0.030355
      py      :     0.013545
 74 H s       :     0.798132  s :     0.798132
      pz      :     0.019482  p :     0.065658
      px      :     0.015264
      py      :     0.030911
 75 C s       :     2.768751  s :     2.768751
      pz      :     0.998501  p :     3.030705
      px      :     1.011926
      py      :     1.020278
      dz2     :     0.055460  d :     0.401941
      dxz     :     0.096853
      dyz     :     0.101490
      dx2y2   :     0.066483
      dxy     :     0.081654
      f0      :     0.007547  f :     0.047865
      f+1     :     0.008410
      f-1     :     0.006119
      f+2     :     0.005626
      f-2     :     0.007291
      f+3     :     0.008569
      f-3     :     0.004303
 76 C s       :     2.785871  s :     2.785871
      pz      :     0.980809  p :     3.027946
      px      :     1.014230
      py      :     1.032907
      dz2     :     0.112654  d :     0.382780
      dxz     :     0.075399
      dyz     :     0.067333
      dx2y2   :     0.095614
      dxy     :     0.031781
      f0      :     0.006163  f :     0.041846
      f+1     :     0.008315
      f-1     :     0.007392
      f+2     :     0.004895
      f-2     :     0.007422
      f+3     :     0.003716
      f-3     :     0.003943
 77 C s       :     2.785507  s :     2.785507
      pz      :     0.990471  p :     3.024815
      px      :     1.015020
      py      :     1.019323
      dz2     :     0.063017  d :     0.401471
      dxz     :     0.091963
      dyz     :     0.103326
      dx2y2   :     0.062755
      dxy     :     0.080410
      f0      :     0.008326  f :     0.044945
      f+1     :     0.007195
      f-1     :     0.004739
      f+2     :     0.005193
      f-2     :     0.006695
      f+3     :     0.008639
      f-3     :     0.004158
 78 C s       :     2.770285  s :     2.770285
      pz      :     1.006052  p :     3.026424
      px      :     1.002993
      py      :     1.017379
      dz2     :     0.095875  d :     0.420886
      dxz     :     0.080993
      dyz     :     0.088009
      dx2y2   :     0.080236
      dxy     :     0.075774
      f0      :     0.009322  f :     0.049574
      f+1     :     0.011661
      f-1     :     0.006830
      f+2     :     0.005981
      f-2     :     0.003999
      f+3     :     0.005262
      f-3     :     0.006520
 79 C s       :     2.765604  s :     2.765604
      pz      :     0.995489  p :     3.012740
      px      :     1.004199
      py      :     1.013053
      dz2     :     0.107921  d :     0.457937
      dxz     :     0.112636
      dyz     :     0.092941
      dx2y2   :     0.099653
      dxy     :     0.044787
      f0      :     0.006920  f :     0.050635
      f+1     :     0.009998
      f-1     :     0.009710
      f+2     :     0.008144
      f-2     :     0.006178
      f+3     :     0.004288
      f-3     :     0.005398
 80 H s       :     0.798636  s :     0.798636
      pz      :     0.019143  p :     0.068443
      px      :     0.021746
      py      :     0.027555
 81 H s       :     0.804236  s :     0.804236
      pz      :     0.024881  p :     0.073162
      px      :     0.022675
      py      :     0.025606
 82 H s       :     0.805203  s :     0.805203
      pz      :     0.014311  p :     0.067482
      px      :     0.037413
      py      :     0.015758
 83 H s       :     0.802009  s :     0.802009
      pz      :     0.017218  p :     0.074172
      px      :     0.018275
      py      :     0.038678
 84 H s       :     0.802062  s :     0.802062
      pz      :     0.020752  p :     0.070104
      px      :     0.022228
      py      :     0.027124
 85 H s       :     0.800396  s :     0.800396
      pz      :     0.022174  p :     0.063493
      px      :     0.016557
      py      :     0.024762
 86 H s       :     0.801590  s :     0.801590
      pz      :     0.020366  p :     0.070247
      px      :     0.015490
      py      :     0.034392
 87 H s       :     0.801579  s :     0.801579
      pz      :     0.014992  p :     0.064390
      px      :     0.029534
      py      :     0.019864
 88 H s       :     0.802049  s :     0.802049
      pz      :     0.016092  p :     0.065096
      px      :     0.015565
      py      :     0.033439
 89 H s       :     0.800203  s :     0.800203
      pz      :     0.017516  p :     0.065990
      px      :     0.032099
      py      :     0.016375


                      *****************************
                      * 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      6.2175     6.0000    -0.2175     3.9857     3.6650     0.3208
  1 C      6.2470     6.0000    -0.2470     4.0190     3.6932     0.3258
  2 C      6.1768     6.0000    -0.1768     3.9654     3.6479     0.3175
  3 C      6.2559     6.0000    -0.2559     3.9935     3.6739     0.3196
  4 C      6.2079     6.0000    -0.2079     3.9719     3.6571     0.3149
  5 H      0.8856     1.0000     0.1144     0.9780     0.9269     0.0511
  6 H      0.8893     1.0000     0.1107     0.9764     0.9246     0.0518
  7 H      0.8876     1.0000     0.1124     0.9772     0.9260     0.0512
  8 H      0.8799     1.0000     0.1201     0.9807     0.9303     0.0503
  9 H      0.9118     1.0000     0.0882     0.9925     0.9390     0.0535
 10 H      0.8975     1.0000     0.1025     0.9994     0.9503     0.0492
 11 H      0.8862     1.0000     0.1138     0.9710     0.9194     0.0516
 12 H      0.8845     1.0000     0.1155     0.9771     0.9263     0.0508
 13 H      0.8938     1.0000     0.1062     0.9816     0.9318     0.0498
 14 H      0.8832     1.0000     0.1168     0.9755     0.9259     0.0496
 15 C      6.2654     6.0000    -0.2654     4.0037     3.6867     0.3169
 16 C      6.1936     6.0000    -0.1936     3.9371     3.6188     0.3183
 17 C      6.1996     6.0000    -0.1996     4.0124     3.6935     0.3189
 18 C      6.2331     6.0000    -0.2331     4.0021     3.6800     0.3221
 19 C      6.1790     6.0000    -0.1790     3.9833     3.6779     0.3055
 20 H      0.8824     1.0000     0.1176     0.9792     0.9292     0.0500
 21 H      0.8950     1.0000     0.1050     0.9746     0.9214     0.0532
 22 H      0.9063     1.0000     0.0937     0.9754     0.9190     0.0564
 23 H      0.9110     1.0000     0.0890     1.0081     0.9575     0.0506
 24 H      0.8887     1.0000     0.1113     0.9772     0.9275     0.0497
 25 H      0.8816     1.0000     0.1184     0.9853     0.9336     0.0518
 26 H      0.8979     1.0000     0.1021     0.9759     0.9200     0.0560
 27 H      0.8833     1.0000     0.1167     0.9781     0.9252     0.0530
 28 H      0.8957     1.0000     0.1043     0.9774     0.9275     0.0499
 29 H      0.8890     1.0000     0.1110     0.9832     0.9365     0.0467
 30 C      6.2041     6.0000    -0.2041     3.9697     3.6495     0.3203
 31 C      6.2852     6.0000    -0.2852     3.9622     3.6475     0.3147
 32 C      6.1826     6.0000    -0.1826     3.9832     3.6605     0.3227
 33 C      6.2240     6.0000    -0.2240     3.9956     3.6740     0.3215
 34 C      6.2521     6.0000    -0.2521     3.9859     3.6534     0.3325
 35 H      0.8847     1.0000     0.1153     0.9642     0.9120     0.0523
 36 H      0.8771     1.0000     0.1229     0.9668     0.9177     0.0491
 37 H      0.8874     1.0000     0.1126     0.9737     0.9248     0.0489
 38 H      0.8750     1.0000     0.1250     0.9668     0.9193     0.0475
 39 H      0.8778     1.0000     0.1222     0.9808     0.9285     0.0523
 40 H      0.8965     1.0000     0.1035     0.9807     0.9283     0.0523
 41 H      0.8843     1.0000     0.1157     0.9814     0.9318     0.0496
 42 H      0.8983     1.0000     0.1017     0.9760     0.9221     0.0539
 43 H      0.8871     1.0000     0.1129     0.9776     0.9239     0.0537
 44 H      0.8828     1.0000     0.1172     0.9803     0.9252     0.0551
 45 C      6.2016     6.0000    -0.2016     3.9756     3.6684     0.3072
 46 C      6.2085     6.0000    -0.2085     3.9842     3.6782     0.3060
 47 C      6.2265     6.0000    -0.2265     3.9772     3.6648     0.3124
 48 C      6.2446     6.0000    -0.2446     3.9948     3.6713     0.3235
 49 C      6.2076     6.0000    -0.2076     3.9737     3.6603     0.3134
 50 H      0.8910     1.0000     0.1090     0.9781     0.9270     0.0510
 51 H      0.8994     1.0000     0.1006     0.9837     0.9361     0.0476
 52 H      0.8972     1.0000     0.1028     0.9844     0.9357     0.0487
 53 H      0.8925     1.0000     0.1075     0.9805     0.9322     0.0483
 54 H      0.8894     1.0000     0.1106     0.9750     0.9247     0.0503
 55 H      0.8846     1.0000     0.1154     0.9753     0.9236     0.0518
 56 H      0.8920     1.0000     0.1080     0.9750     0.9224     0.0526
 57 H      0.8815     1.0000     0.1185     0.9768     0.9243     0.0525
 58 H      0.8886     1.0000     0.1114     0.9801     0.9297     0.0504
 59 H      0.8954     1.0000     0.1046     0.9796     0.9292     0.0503
 60 C      6.2378     6.0000    -0.2378     3.9728     3.6471     0.3257
 61 C      6.2350     6.0000    -0.2350     3.9580     3.6326     0.3255
 62 C      6.2417     6.0000    -0.2417     3.9883     3.6625     0.3257
 63 C      6.2086     6.0000    -0.2086     3.9799     3.6637     0.3163
 64 C      6.2082     6.0000    -0.2082     4.0026     3.6841     0.3185
 65 H      0.8879     1.0000     0.1121     0.9784     0.9286     0.0497
 66 H      0.8817     1.0000     0.1183     0.9790     0.9289     0.0500
 67 H      0.8864     1.0000     0.1136     0.9712     0.9194     0.0519
 68 H      0.8899     1.0000     0.1101     0.9748     0.9225     0.0523
 69 H      0.8893     1.0000     0.1107     0.9692     0.9150     0.0542
 70 H      0.8819     1.0000     0.1181     0.9706     0.9189     0.0517
 71 H      0.8793     1.0000     0.1207     0.9739     0.9242     0.0496
 72 H      0.8942     1.0000     0.1058     0.9748     0.9229     0.0518
 73 H      0.8855     1.0000     0.1145     0.9820     0.9315     0.0505
 74 H      0.8867     1.0000     0.1133     0.9772     0.9266     0.0506
 75 C      6.1911     6.0000    -0.1911     3.9838     3.6761     0.3076
 76 C      6.2260     6.0000    -0.2260     3.9968     3.6806     0.3162
 77 C      6.2249     6.0000    -0.2249     3.9836     3.6653     0.3183
 78 C      6.1975     6.0000    -0.1975     3.9682     3.6584     0.3097
 79 C      6.2409     6.0000    -0.2409     3.9392     3.6223     0.3168
 80 H      0.8952     1.0000     0.1048     0.9815     0.9325     0.0490
 81 H      0.8862     1.0000     0.1138     0.9859     0.9391     0.0468
 82 H      0.8833     1.0000     0.1167     0.9803     0.9305     0.0497
 83 H      0.8895     1.0000     0.1105     0.9797     0.9311     0.0486
 84 H      0.8921     1.0000     0.1079     0.9826     0.9330     0.0496
 85 H      0.8907     1.0000     0.1093     0.9774     0.9254     0.0519
 86 H      0.8927     1.0000     0.1073     0.9840     0.9354     0.0485
 87 H      0.8945     1.0000     0.1055     0.9792     0.9286     0.0507
 88 H      0.8972     1.0000     0.1028     0.9764     0.9242     0.0523
 89 H      0.8984     1.0000     0.1016     0.9818     0.9295     0.0524

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9207 B(  0-C ,  4-C ) :   0.9126 B(  0-C ,  5-H ) :   0.9366 
B(  0-C ,  6-H ) :   0.9401 B(  1-C ,  2-C ) :   0.9154 B(  1-C ,  7-H ) :   0.9365 
B(  1-C ,  8-H ) :   0.9316 B(  2-C ,  3-C ) :   0.9079 B(  2-C ,  9-H ) :   0.9364 
B(  2-C , 10-H ) :   0.9441 B(  3-C ,  4-C ) :   0.9143 B(  3-C , 11-H ) :   0.9417 
B(  3-C , 12-H ) :   0.9391 B(  4-C , 13-H ) :   0.9437 B(  4-C , 14-H ) :   0.9354 
B( 15-C , 16-C ) :   0.9142 B( 15-C , 19-C ) :   0.9078 B( 15-C , 20-H ) :   0.9443 
B( 15-C , 21-H ) :   0.9374 B( 16-C , 17-C ) :   0.8963 B( 16-C , 22-H ) :   0.9248 
B( 16-C , 23-H ) :   0.9443 B( 17-C , 18-C ) :   0.9357 B( 17-C , 24-H ) :   0.9421 
B( 17-C , 25-H ) :   0.9277 B( 18-C , 19-C ) :   0.9261 B( 18-C , 26-H ) :   0.9362 
B( 18-C , 27-H ) :   0.9287 B( 19-C , 28-H ) :   0.9439 B( 19-C , 29-H ) :   0.9450 
B( 30-C , 31-C ) :   0.8920 B( 30-C , 34-C ) :   0.9061 B( 30-C , 35-H ) :   0.9332 
B( 30-C , 36-H ) :   0.9381 B( 31-C , 32-C ) :   0.9053 B( 31-C , 37-H ) :   0.9414 
B( 31-C , 38-H ) :   0.9508 B( 32-C , 33-C ) :   0.9318 B( 32-C , 39-H ) :   0.9226 
B( 32-C , 40-H ) :   0.9412 B( 33-C , 34-C ) :   0.9138 B( 33-C , 41-H ) :   0.9395 
B( 33-C , 42-H ) :   0.9378 B( 34-C , 43-H ) :   0.9346 B( 34-C , 44-H ) :   0.9307 
B( 45-C , 46-C ) :   0.9148 B( 45-C , 49-C ) :   0.9084 B( 45-C , 50-H ) :   0.9331 
B( 45-C , 51-H ) :   0.9564 B( 46-C , 47-C ) :   0.9099 B( 46-C , 52-H ) :   0.9484 
B( 46-C , 53-H ) :   0.9405 B( 47-C , 48-C ) :   0.9168 B( 47-C , 54-H ) :   0.9459 
B( 47-C , 55-H ) :   0.9320 B( 48-C , 49-C ) :   0.9151 B( 48-C , 56-H ) :   0.9407 
B( 48-C , 57-H ) :   0.9289 B( 49-C , 58-H ) :   0.9423 B( 49-C , 59-H ) :   0.9369 
B( 60-C , 61-C ) :   0.8908 B( 60-C , 64-C ) :   0.9091 B( 60-C , 65-H ) :   0.9471 
B( 60-C , 66-H ) :   0.9404 B( 61-C , 62-C ) :   0.9134 B( 61-C , 67-H ) :   0.9328 
B( 61-C , 68-H ) :   0.9402 B( 62-C , 63-C ) :   0.9073 B( 62-C , 69-H ) :   0.9282 
B( 62-C , 70-H ) :   0.9351 B( 63-C , 64-C ) :   0.9349 B( 63-C , 71-H ) :   0.9336 
B( 63-C , 72-H ) :   0.9372 B( 64-C , 73-H ) :   0.9325 B( 64-C , 74-H ) :   0.9372 
B( 75-C , 76-C ) :   0.9125 B( 75-C , 79-C ) :   0.9035 B( 75-C , 80-H ) :   0.9470 
B( 75-C , 81-H ) :   0.9400 B( 76-C , 77-C ) :   0.9165 B( 76-C , 82-H ) :   0.9348 
B( 76-C , 83-H ) :   0.9485 B( 77-C , 78-C ) :   0.9152 B( 77-C , 84-H ) :   0.9410 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.8972 B( 78-C , 86-H ) :   0.9405 
B( 78-C , 87-H ) :   0.9417 B( 79-C , 88-H ) :   0.9389 B( 79-C , 89-H ) :   0.9524 



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

Total time                : 1749.287 sec
Integral trafo            :   17.053 sec (  1.0%)
FC preparation            :   40.284 sec (  2.3%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :   99.899 sec (  5.7%)
T(i,j) pair energies      :    8.229 sec (  0.5%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.838 sec (  0.0%)
Gamma(ia|P)               :   91.999 sec (  5.3%)
Gamma-Trafo               :    6.753 sec (  0.4%)
D(virtual)                :    2.804 sec (  0.2%)
D(internal)               :  252.080 sec ( 14.4%)
W(virtual)                :    5.502 sec (  0.3%)
W(internal)               :  594.413 sec ( 34.0%)
L(virtual)                :   79.292 sec (  4.5%)
L(internal)               :    3.338 sec (  0.2%)
G(D)                      :   20.384 sec (  1.2%)
G(Z)                      :   21.331 sec (  1.2%)
Z-Vector Solution         :   52.792 sec (  3.0%)
3-Index Derivative        :  108.007 sec (  6.2%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   21.992 sec (  1.3%)
Separable Gradient (COSX) :  161.203 sec (  9.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.241374407 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00242540  -0.00822027  -0.01068647
  1:   0.02178564  -0.02516635  -0.00675922
  2:   0.03446574  -0.00590692   0.01531715
  3:   0.00346683  -0.00868226   0.00061441
  4:  -0.02327170  -0.00068026   0.02252291
  5:   0.00021554   0.01447961   0.01144978
  6:  -0.00874913   0.00568493  -0.00724344
  7:  -0.00258344   0.00999920  -0.00762064
  8:  -0.01254052  -0.00550412   0.00565900
  9:  -0.00581767   0.01370606  -0.00620884
 10:  -0.02387415   0.00607550  -0.00761311
 11:   0.00395406   0.00591804   0.01069696
 12:  -0.00020553   0.00660640  -0.01406239
 13:   0.01068123  -0.02215207  -0.00265548
 14:  -0.00144108   0.01497852  -0.00357129
 15:  -0.03153888  -0.01005314   0.00958640
 16:  -0.02303805  -0.05898601  -0.03891978
 17:  -0.00808257   0.03129762   0.00589391
 18:   0.03908588  -0.04610998   0.02788833
 19:  -0.01626176  -0.02592030  -0.04181082
 20:  -0.01060505   0.01178516  -0.01383599
 21:   0.01157747   0.01492121   0.00765708
 22:   0.01522983   0.02244806   0.02464676
 23:   0.02551117   0.03528534  -0.00898742
 24:   0.00535068  -0.00998938  -0.00118766
 25:  -0.01383227  -0.00992156   0.01420601
 26:   0.02205037   0.03021972  -0.00344396
 27:  -0.01122214  -0.01655656  -0.01936576
 28:  -0.00725259  -0.00428474   0.01000168
 29:   0.00371505   0.03480995   0.02891505
 30:  -0.02045296   0.00457296   0.01842224
 31:  -0.04082198   0.00326306  -0.03098131
 32:   0.00246450   0.01074940   0.00551963
 33:   0.01823301  -0.00463984   0.02782990
 34:  -0.01985608  -0.00843985   0.00538074
 35:  -0.01250035   0.00575525  -0.00486681
 36:   0.00014345  -0.00392128   0.00295187
 37:   0.00742589   0.02358490  -0.03708008
 38:   0.04514077  -0.03982233   0.04072765
 39:   0.00225539  -0.00863285   0.03178058
 40:  -0.00500288   0.00336143  -0.02203247
 41:  -0.00805112  -0.00977507  -0.00879644
 42:  -0.00929275   0.01009222  -0.01938350
 43:   0.02738906  -0.00722922   0.01319893
 44:   0.00457972   0.01599063  -0.02451627
 45:   0.01241389   0.04352438  -0.00515135
 46:  -0.01038242  -0.02219609  -0.02998334
 47:  -0.00853609   0.01965452   0.00252873
 48:  -0.01933035  -0.01272860  -0.01200134
 49:  -0.02316087   0.02426200   0.00335276
 50:  -0.00536511  -0.00661490   0.00468534
 51:   0.01888704  -0.05103149   0.02369126
 52:   0.01444735  -0.01983480   0.02970606
 53:   0.01002434   0.03862113  -0.00277290
 54:  -0.00014950  -0.00600503   0.00914562
 55:  -0.00122155  -0.01057565  -0.01264725
 56:   0.00302857   0.01230578   0.00153029
 57:   0.01856461  -0.01654169   0.00326459
 58:  -0.01359609   0.00886354  -0.00525181
 59:   0.00444722  -0.00162405  -0.00975523
 60:  -0.01986145  -0.01750637  -0.02710982
 61:   0.00017344   0.01258598   0.01325126
 62:   0.00382801  -0.01858457  -0.01121120
 63:  -0.02389998   0.02644815   0.00514822
 64:   0.00863281  -0.03192451   0.03625546
 65:   0.00427149   0.01712291   0.00282142
 66:   0.01731473  -0.00211845  -0.00564980
 67:   0.00631800  -0.00271762   0.00186089
 68:  -0.00881642  -0.00872822  -0.01474554
 69:   0.00395859   0.02951768   0.02230978
 70:   0.01548530  -0.00479259  -0.00434255
 71:   0.00387820  -0.00598798  -0.00121521
 72:  -0.00478929  -0.00019721  -0.01197601
 73:  -0.00153246   0.00740044   0.01205035
 74:   0.00306758   0.00476786  -0.01687575
 75:   0.00288686  -0.02060380   0.06175405
 76:   0.00854522   0.02904174   0.01692635
 77:   0.02283837  -0.01887488  -0.00419265
 78:  -0.00765514  -0.02084957  -0.03424795
 79:   0.03913107   0.03798239  -0.02616113
 80:  -0.00343566  -0.01026401  -0.01447861
 81:  -0.02205196   0.01171445  -0.02297507
 82:  -0.00504226   0.00300188  -0.00857134
 83:   0.00012398  -0.03512490   0.00174466
 84:  -0.02164404   0.00151714   0.00583544
 85:  -0.01765410   0.00197317  -0.00520695
 86:   0.00840585   0.01565323   0.01306147
 87:  -0.00559970   0.00161336   0.01332692
 88:  -0.00247578   0.00385232   0.00835485
 89:   0.00419719  -0.00058340  -0.00546139

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.296420
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.241374407479
-------------------------   --------------------


                            ***************************************
                            *     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  = (42.009370, 29.107935 31.075943)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04734      -1.01750       0.52490
Nuclear contribution   :     -0.20083       0.98007      -0.55430
                        -----------------------------------------
Total Dipole Moment    :     -0.15349      -0.03743      -0.02940
                        -----------------------------------------
Magnitude (a.u.)       :      0.16070
Magnitude (Debye)      :      0.40847



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002339     0.002025     0.001316 
Rotational constants in MHz :    70.133184    60.719138    39.465543 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.157521     0.031737    -0.002244 
x,y,z [Debye]:    -0.400388     0.080669    -0.005704 

 

                         *** 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  = (42.009370, 29.107935 31.075943)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.04637      -1.01667       0.52453
Nuclear contribution   :     -0.20083       0.98007      -0.55430
                        -----------------------------------------
Total Dipole Moment    :     -0.15447      -0.03659      -0.02978
                        -----------------------------------------
Magnitude (a.u.)       :      0.16151
Magnitude (Debye)      :      0.41053



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002339     0.002025     0.001316 
Rotational constants in MHz :    70.133184    60.719138    39.465543 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.158350     0.031775    -0.001192 
x,y,z [Debye]:    -0.402495     0.080764    -0.003030 

 

                           *** 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  = (42.009370, 29.107935 31.075943)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05891      -0.98733       0.52214
Nuclear contribution   :     -0.20083       0.98007      -0.55430
                        -----------------------------------------
Total Dipole Moment    :     -0.14193      -0.00725      -0.03217
                        -----------------------------------------
Magnitude (a.u.)       :      0.14571
Magnitude (Debye)      :      0.37036



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002339     0.002025     0.001316 
Rotational constants in MHz :    70.133184    60.719138    39.465543 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.141346     0.024997     0.025048 
x,y,z [Debye]:    -0.359274     0.063537     0.063667 

 

Timings for individual modules:

Sum of individual times         ...     1980.160 sec (=  33.003 min)
GTO integral calculation        ...        5.681 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      221.313 sec (=   3.689 min)  11.2 %
MP2 module                      ...     1753.165 sec (=  29.219 min)  88.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 6 seconds 450 msec
