
                                 *****************
                                 * 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  18.43  21.61  17.68  #1
| 14>   C  16.99  22.17  18.09  #2
| 15>   C  16.28  22.54  16.69  #3
| 16>   C  17.17  22.23  15.52  #4
| 17>   C  18.31  21.39  16.11  #5
| 18>   H  18.74  20.7  18.15  #6
| 19>   H  19.26  22.25  17.71  #7
| 20>   H  17.3  23.05  18.64  #8
| 21>   H  16.48  21.48  18.71  #9
| 22>   H  15.87  23.52  16.74  #10
| 23>   H  15.4  21.94  16.55  #11
| 24>   H  17.51  23.17  15.11  #12
| 25>   H  16.75  21.76  14.6  #13
| 26>   H  19.28  21.34  15.56  #14
| 27>   H  17.85  20.37  16.01  #15
| 28>   C  15.14  18.06  17.89  #16
| 29>   C  15.07  16.67  18.64  #17
| 30>   C  13.83  15.94  18.08  #18
| 31>   C  13.09  16.78  17.03  #19
| 32>   C  14.08  17.98  16.74  #20
| 33>   H  16.14  18.11  17.54  #21
| 34>   H  14.95  18.94  18.51  #22
| 35>   H  15.04  16.91  19.72  #23
| 36>   H  15.91  15.98  18.45  #24
| 37>   H  13.26  15.57  18.9  #25
| 38>   H  14.19  15.06  17.66  #26
| 39>   H  12.17  17.11  17.42  #27
| 40>   H  12.86  16.19  16.17  #28
| 41>   H  13.47  18.89  16.47  #29
| 42>   H  14.52  17.8  15.79  #30
| 43>   C  17.28  19.54  20.55  #31
| 44>   C  17.68  18.07  20.76  #32
| 45>   C  19.2  18.07  20.78  #33
| 46>   C  19.7  19.5  21.04  #34
| 47>   C  18.49  20.44  20.96  #35
| 48>   H  16.32  19.8  21.14  #36
| 49>   H  17.02  19.64  19.48  #37
| 50>   H  17.27  17.59  19.85  #38
| 51>   H  17.23  17.65  21.63  #39
| 52>   H  19.66  17.79  19.82  #40
| 53>   H  19.64  17.41  21.49  #41
| 54>   H  20.51  19.81  20.39  #42
| 55>   H  20.04  19.58  22.08  #43
| 56>   H  18.66  21.33  20.32  #44
| 57>   H  18.28  20.96  21.9  #45
| 58>   C  18.97  24.36  22.12  #46
| 59>   C  19.91  23.27  22.69  #47
| 60>   C  20.95  22.94  21.61  #48
| 61>   C  20.85  24.17  20.59  #49
| 62>   C  19.74  25.08  21  #50
| 63>   H  18.64  25.09  22.91  #51
| 64>   H  18.14  23.84  21.66  #52
| 65>   H  19.42  22.47  23.31  #53
| 66>   H  20.46  23.85  23.41  #54
| 67>   H  20.65  22.06  21.04  #55
| 68>   H  21.89  22.97  21.96  #56
| 69>   H  20.75  23.89  19.52  #57
| 70>   H  21.77  24.8  20.58  #58
| 71>   H  18.9  25.18  20.31  #59
| 72>   H  19.97  26.12  21.26  #60
| 73>   C  20.52  20.3  24.79  #61
| 74>   C  20.47  21.38  25.81  #62
| 75>   C  21.9  21.65  26.29  #63
| 76>   C  22.87  21.12  25.18  #64
| 77>   C  21.97  20.3  24.24  #65
| 78>   H  19.74  20.41  24.02  #66
| 79>   H  20.38  19.27  25.18  #67
| 80>   H  19.85  21.16  26.63  #68
| 81>   H  20.12  22.39  25.46  #69
| 82>   H  22.06  21.15  27.24  #70
| 83>   H  21.98  22.75  26.45  #71
| 84>   H  23.55  20.4  25.6  #72
| 85>   H  23.4  21.93  24.65  #73
| 86>   H  22.42  19.36  23.96  #74
| 87>   H  21.99  20.94  23.31  #75
| 88>   C  14.8  15.75  22.96  #76
| 89>   C  13.35  15.19  22.93  #77
| 90>   C  12.45  16.31  23.25  #78
| 91>   C  13.31  17.45  23.94  #79
| 92>   C  14.69  17.19  23.39  #80
| 93>   H  15.31  15.73  22.02  #81
| 94>   H  15.31  15.2  23.76  #82
| 95>   H  13.29  14.3  23.57  #83
| 96>   H  13.03  14.76  21.95  #84
| 97>   H  11.65  16.11  23.92  #85
| 98>   H  12.11  16.75  22.37  #86
| 99>   H  13.29  17.34  25.06  #87
|100>   H  12.91  18.45  23.64  #88
|101>   H  15.42  17.53  24.13  #89
|102>   H  14.9  17.86  22.56  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.430000   21.610000   17.680000
  C     16.990000   22.170000   18.090000
  C     16.280000   22.540000   16.690000
  C     17.170000   22.230000   15.520000
  C     18.310000   21.390000   16.110000
  H     18.740000   20.700000   18.150000
  H     19.260000   22.250000   17.710000
  H     17.300000   23.050000   18.640000
  H     16.480000   21.480000   18.710000
  H     15.870000   23.520000   16.740000
  H     15.400000   21.940000   16.550000
  H     17.510000   23.170000   15.110000
  H     16.750000   21.760000   14.600000
  H     19.280000   21.340000   15.560000
  H     17.850000   20.370000   16.010000
  C     15.140000   18.060000   17.890000
  C     15.070000   16.670000   18.640000
  C     13.830000   15.940000   18.080000
  C     13.090000   16.780000   17.030000
  C     14.080000   17.980000   16.740000
  H     16.140000   18.110000   17.540000
  H     14.950000   18.940000   18.510000
  H     15.040000   16.910000   19.720000
  H     15.910000   15.980000   18.450000
  H     13.260000   15.570000   18.900000
  H     14.190000   15.060000   17.660000
  H     12.170000   17.110000   17.420000
  H     12.860000   16.190000   16.170000
  H     13.470000   18.890000   16.470000
  H     14.520000   17.800000   15.790000
  C     17.280000   19.540000   20.550000
  C     17.680000   18.070000   20.760000
  C     19.200000   18.070000   20.780000
  C     19.700000   19.500000   21.040000
  C     18.490000   20.440000   20.960000
  H     16.320000   19.800000   21.140000
  H     17.020000   19.640000   19.480000
  H     17.270000   17.590000   19.850000
  H     17.230000   17.650000   21.630000
  H     19.660000   17.790000   19.820000
  H     19.640000   17.410000   21.490000
  H     20.510000   19.810000   20.390000
  H     20.040000   19.580000   22.080000
  H     18.660000   21.330000   20.320000
  H     18.280000   20.960000   21.900000
  C     18.970000   24.360000   22.120000
  C     19.910000   23.270000   22.690000
  C     20.950000   22.940000   21.610000
  C     20.850000   24.170000   20.590000
  C     19.740000   25.080000   21.000000
  H     18.640000   25.090000   22.910000
  H     18.140000   23.840000   21.660000
  H     19.420000   22.470000   23.310000
  H     20.460000   23.850000   23.410000
  H     20.650000   22.060000   21.040000
  H     21.890000   22.970000   21.960000
  H     20.750000   23.890000   19.520000
  H     21.770000   24.800000   20.580000
  H     18.900000   25.180000   20.310000
  H     19.970000   26.120000   21.260000
  C     20.520000   20.300000   24.790000
  C     20.470000   21.380000   25.810000
  C     21.900000   21.650000   26.290000
  C     22.870000   21.120000   25.180000
  C     21.970000   20.300000   24.240000
  H     19.740000   20.410000   24.020000
  H     20.380000   19.270000   25.180000
  H     19.850000   21.160000   26.630000
  H     20.120000   22.390000   25.460000
  H     22.060000   21.150000   27.240000
  H     21.980000   22.750000   26.450000
  H     23.550000   20.400000   25.600000
  H     23.400000   21.930000   24.650000
  H     22.420000   19.360000   23.960000
  H     21.990000   20.940000   23.310000
  C     14.800000   15.750000   22.960000
  C     13.350000   15.190000   22.930000
  C     12.450000   16.310000   23.250000
  C     13.310000   17.450000   23.940000
  C     14.690000   17.190000   23.390000
  H     15.310000   15.730000   22.020000
  H     15.310000   15.200000   23.760000
  H     13.290000   14.300000   23.570000
  H     13.030000   14.760000   21.950000
  H     11.650000   16.110000   23.920000
  H     12.110000   16.750000   22.370000
  H     13.290000   17.340000   25.060000
  H     12.910000   18.450000   23.640000
  H     15.420000   17.530000   24.130000
  H     14.900000   17.860000   22.560000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   34.827653   40.836982   33.410358
   1 C     6.0000    0    12.011   32.106447   41.895228   34.185146
   2 C     6.0000    0    12.011   30.764741   42.594427   31.539529
   3 C     6.0000    0    12.011   32.446598   42.008612   29.328550
   4 C     6.0000    0    12.011   34.600886   40.421242   30.443488
   5 H     1.0000    0     1.008   35.413468   39.117331   34.298529
   6 H     1.0000    0     1.008   36.396125   42.046406   33.467050
   7 H     1.0000    0     1.008   32.692262   43.558187   35.224495
   8 H     1.0000    0     1.008   31.142687   40.591317   35.356776
   9 H     1.0000    0     1.008   29.989954   44.446359   31.634015
  10 H     1.0000    0     1.008   29.101782   41.460591   31.274968
  11 H     1.0000    0     1.008   33.089105   43.784955   28.553762
  12 H     1.0000    0     1.008   31.652913   41.120441   27.590002
  13 H     1.0000    0     1.008   36.433920   40.326756   29.404139
  14 H     1.0000    0     1.008   33.731611   38.493721   30.254515
  15 C     6.0000    0    12.011   28.610454   34.128454   33.807201
  16 C     6.0000    0    12.011   28.478173   31.501735   35.224495
  17 C     6.0000    0    12.011   26.134912   30.122235   34.166249
  18 C     6.0000    0    12.011   24.736515   31.709605   32.182036
  19 C     6.0000    0    12.011   26.607344   33.977276   31.634015
  20 H     1.0000    0     1.008   30.500180   34.222940   33.145796
  21 H     1.0000    0     1.008   28.251406   35.791413   34.978831
  22 H     1.0000    0     1.008   28.421481   31.955269   37.265399
  23 H     1.0000    0     1.008   30.065543   30.197824   34.865447
  24 H     1.0000    0     1.008   25.057769   29.423036   35.715824
  25 H     1.0000    0     1.008   26.815214   28.459276   33.372564
  26 H     1.0000    0     1.008   22.997967   32.333214   32.919029
  27 H     1.0000    0     1.008   24.301878   30.594666   30.556872
  28 H     1.0000    0     1.008   25.454611   35.696927   31.123789
  29 H     1.0000    0     1.008   27.438823   33.637125   29.838776
  30 C     6.0000    0    12.011   32.654468   36.925249   38.833872
  31 C     6.0000    0    12.011   33.410358   34.147351   39.230715
  32 C     6.0000    0    12.011   36.282742   34.147351   39.268509
  33 C     6.0000    0    12.011   37.227605   36.849660   39.759838
  34 C     6.0000    0    12.011   34.941036   38.626002   39.608660
  35 H     1.0000    0     1.008   30.840331   37.416577   39.948810
  36 H     1.0000    0     1.008   32.163139   37.114221   36.811865
  37 H     1.0000    0     1.008   32.635570   33.240283   37.511064
  38 H     1.0000    0     1.008   32.559981   33.353666   40.874776
  39 H     1.0000    0     1.008   37.152016   33.618228   37.454372
  40 H     1.0000    0     1.008   37.114221   32.900132   40.610215
  41 H     1.0000    0     1.008   38.758283   37.435475   38.531516
  42 H     1.0000    0     1.008   37.870112   37.000838   41.725153
  43 H     1.0000    0     1.008   35.262290   40.307858   38.399235
  44 H     1.0000    0     1.008   34.544194   39.608660   41.385002
  45 C     6.0000    0    12.011   35.848105   46.033729   41.800742
  46 C     6.0000    0    12.011   37.624447   43.973927   42.877886
  47 C     6.0000    0    12.011   39.589763   43.350318   40.836982
  48 C     6.0000    0    12.011   39.400790   45.674681   38.909461
  49 C     6.0000    0    12.011   37.303194   47.394331   39.684249
  50 H     1.0000    0     1.008   35.224495   47.413229   43.293626
  51 H     1.0000    0     1.008   34.279632   45.051071   40.931468
  52 H     1.0000    0     1.008   36.698482   42.462146   44.049516
  53 H     1.0000    0     1.008   38.663797   45.069968   44.238489
  54 H     1.0000    0     1.008   39.022845   41.687359   39.759838
  55 H     1.0000    0     1.008   41.366105   43.407009   41.498386
  56 H     1.0000    0     1.008   39.211817   45.145557   36.887454
  57 H     1.0000    0     1.008   41.139338   46.865208   38.890564
  58 H     1.0000    0     1.008   35.715824   47.583304   38.380338
  59 H     1.0000    0     1.008   37.737831   49.359647   40.175578
  60 C     6.0000    0    12.011   38.777180   38.361441   46.846311
  61 C     6.0000    0    12.011   38.682694   40.402345   48.773832
  62 C     6.0000    0    12.011   41.385002   40.912571   49.680900
  63 C     6.0000    0    12.011   43.218037   39.911016   47.583304
  64 C     6.0000    0    12.011   41.517283   38.361441   45.806961
  65 H     1.0000    0     1.008   37.303194   38.569310   45.391222
  66 H     1.0000    0     1.008   38.512619   36.415023   47.583304
  67 H     1.0000    0     1.008   37.511064   39.986605   50.323407
  68 H     1.0000    0     1.008   38.021290   42.310968   48.112427
  69 H     1.0000    0     1.008   41.687359   39.967708   51.476140
  70 H     1.0000    0     1.008   41.536180   42.991270   49.983256
  71 H     1.0000    0     1.008   44.503050   38.550413   48.376989
  72 H     1.0000    0     1.008   44.219592   41.441694   46.581749
  73 H     1.0000    0     1.008   42.367660   36.585098   45.277838
  74 H     1.0000    0     1.008   41.555078   39.570865   44.049516
  75 C     6.0000    0    12.011   27.967947   29.763187   43.388112
  76 C     6.0000    0    12.011   25.227844   28.704940   43.331420
  77 C     6.0000    0    12.011   23.527090   30.821433   43.936133
  78 C     6.0000    0    12.011   25.152255   32.975721   45.240044
  79 C     6.0000    0    12.011   27.760077   32.484392   44.200694
  80 H     1.0000    0     1.008   28.931707   29.725392   41.611769
  81 H     1.0000    0     1.008   28.931707   28.723837   44.899893
  82 H     1.0000    0     1.008   25.114460   27.023084   44.540845
  83 H     1.0000    0     1.008   24.623132   27.892358   41.479489
  84 H     1.0000    0     1.008   22.015309   30.443488   45.202249
  85 H     1.0000    0     1.008   22.884583   31.652913   42.273174
  86 H     1.0000    0     1.008   25.114460   32.767851   47.356537
  87 H     1.0000    0     1.008   24.396364   34.865447   44.673126
  88 H     1.0000    0     1.008   29.139577   33.126899   45.599092
  89 H     1.0000    0     1.008   28.156919   33.750509   42.632222

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.598530575247     0.00000000     0.00000000
 C      2   1   0     1.612761606686   104.73216152     0.00000000
 C      3   2   1     1.502364802570   111.58602028     0.66806258
 C      4   3   2     1.534046935397   104.69651852    11.94131168
 H      1   2   3     1.070093453863   116.50165568   226.98571801
 H      1   2   3     1.048522770377   119.46665958    97.38271959
 H      2   1   3     1.083051245325    99.03573649   243.88846577
 H      2   1   3     1.058583959826   110.84693065   126.40193739
 H      3   2   1     1.063484837692   109.89640683   229.08264909
 H      3   2   1     1.074243920160   110.22012586   117.63583605
 H      4   3   2     1.080416586322   107.60367678   251.63723672
 H      4   3   2     1.115212984142   120.41833195   138.32745160
 H      5   4   3     1.116198907005   118.73863488   202.10331202
 H      5   4   3     1.123387733599    99.12833640    88.43116909
 C      9   2   1     3.763562142439   129.51183189   292.84439907
 C     16   9   2     1.580980708295   135.34462510   140.71009420
 C     17  16   9     1.544053107895   106.21099268   152.01608842
 C     18  17  16     1.534828980701   112.12093223   359.32663261
 C     16   9   2     1.566045976337   116.57768896   300.99962079
 H     16   9   2     1.060660171780    72.14410904    48.85858947
 H     16   9   2     1.093114815561    37.51052324   212.57018244
 H     17  16   9     1.106752004742   105.87068298    28.42487774
 H     17  16   9     1.103539759139   115.74395456   267.67300478
 H     18  17  16     1.064988262846   108.35033257   228.28129418
 H     18  17  16     1.039422916815   105.58532545   119.98979272
 H     19  18  17     1.052330746486   109.85234859   250.45225687
 H     19  18  17     1.067988763986   110.63242225   133.20093934
 H     20  16   9     1.128317331250   120.03001754   336.89504168
 H     20  16   9     1.062308806327   112.64391169    92.01995499
 C      9   2   1     2.790913828838   134.51691532    29.11889691
 C     31   9   2     1.537855649923   145.99885419   270.50668337
 C     32  31   9     1.520131573253   105.18143782    98.33035969
 C     33  32  31     1.537042614894   109.11694883    17.97691288
 C     34  33  32     1.534307661455   107.73570651   351.05975883
 H     31   9   2     1.156416879849    86.68196146   146.38249386
 H     31   9   2     1.105667219375    39.79959819   266.70851505
 H     32  31   9     1.107519751517   101.87565731   340.91445849
 H     32  31   9     1.065739180100   112.23159551   223.18467661
 H     33  32  31     1.100727032465   113.97855963   261.76329642
 H     33  32  31     1.064565639122   114.96427539   141.07460343
 H     34  33  32     1.083835780919   114.06464679   225.39266738
 H     34  33  32     1.097087052152   109.20871391   103.91744785
 H     35  34  33     1.109324118551   113.62528127   228.64293755
 H     35  34  33     1.094577544078   113.42685712   117.51329178
 C     45  35  34     3.476276743874   118.74504579   107.96816387
 C     46  45  35     1.548095604283    56.98773863   260.03537767
 C     47  46  45     1.535219853962   107.67759649    93.23915641
 C     48  47  46     1.601030917878   103.92966412    16.53468048
 C     49  48  47     1.492749141685   109.86466978   355.31433427
 H     46  45  35     1.125122215584   128.37466371   166.70688144
 H     46  45  35     1.082081327812    49.52148926    78.40729066
 H     47  46  45     1.124499888839   116.06112899   312.41150052
 H     47  46  45     1.075778787670   100.20984317   201.52471784
 H     48  47  46     1.090550319793   110.78051379   263.49367401
 H     48  47  46     1.003493896344   112.50580176   129.50230874
 H     49  48  47     1.110540408990   115.19858833   229.65926016
 H     49  48  47     1.115078472575   112.84450165   113.05746238
 H     50  49  48     1.091650127101   117.02744223   244.04177581
 H     50  49  48     1.096403210502   119.16960845   119.06358195
 C     43  34  33     2.844802277839   166.85351968   232.37931216
 C     61  43  34     1.486371420608   146.29848344   338.04851316
 C     62  61  43     1.532383763944   108.15492194   242.77310488
 C     63  62  61     1.566492898165   107.23403918    21.35585923
 C     64  63  62     1.538180743606   104.54168531   348.44119364
 H     61  43  34     1.101544370418    40.52718468    24.36176503
 H     61  43  34     1.110225202380    94.50540550   131.34300292
 H     62  61  43     1.051284928076   113.76875218   120.17646430
 H     62  61  43     1.124766642464   116.70456769   358.58898612
 H     63  62  61     1.085403150908   109.30257539   259.85539858
 H     63  62  61     1.114450537260   106.61089328   142.68801925
 H     64  63  62     1.075732308709   109.95125513   236.67987747
 H     64  63  62     1.103585066952   112.91434864   110.75121219
 H     65  64  63     1.079120011862   112.26820555   224.24986056
 H     65  64  63     1.129114697451   101.00021101   111.93322189
 C     39  32  31     3.359136793880   148.38315906   100.01359289
 C     76  39  32     1.554670383072   150.55122928   329.26235346
 C     77  76  39     1.472005434773   106.97675967   289.40833793
 C     78  77  76     1.585969734894   108.05632948   341.74551185
 C     76  39  32     1.506851021170    67.99210341   244.88644729
 H     76  39  32     1.069626102898    46.97675299    30.46686820
 H     76  39  32     1.096631205100   103.65599826   140.97585598
 H     77  76  39     1.097861557757   109.37377661   161.56641464
 H     77  76  39     1.117004923892   115.01062744    49.29761308
 H     78  77  76     1.062497058819   117.01472860   222.79275599
 H     78  77  76     1.040961094374   109.72656485    94.46808712
 H     79  78  77     1.125566524022   110.67279182   267.20354935
 H     79  78  77     1.118033988750   109.40077036   145.38128404
 H     80  76  39     1.093663568013   116.19626568   285.71852239
 H     80  76  39     1.087152243248   110.91498385    40.67442650

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.020785003917     0.00000000     0.00000000
 C      2   1   0     3.047677755939   104.73216152     0.00000000
 C      3   2   1     2.839058030099   111.58602028     0.66806258
 C      4   3   2     2.898928584481   104.69651852    11.94131168
 H      1   2   3     2.022183565503   116.50165568   226.98571801
 H      1   2   3     1.981420881194   119.46665958    97.38271959
 H      2   1   3     2.046670242667    99.03573649   243.88846577
 H      2   1   3     2.000433773832   110.84693065   126.40193739
 H      3   2   1     2.009695090815   109.89640683   229.08264909
 H      3   2   1     2.030026810132   110.22012586   117.63583605
 H      4   3   2     2.041691458695   107.60367678   251.63723672
 H      4   3   2     2.107447121022   120.41833195   138.32745160
 H      5   4   3     2.109310245222   118.73863488   202.10331202
 H      5   4   3     2.122895158708    99.12833640    88.43116909
 C      9   2   1     7.112101737204   129.51183189   292.84439907
 C     16   9   2     2.987620561690   135.34462510   140.71009420
 C     17  16   9     2.917837510151   106.21099268   152.01608842
 C     18  17  16     2.900406435931   112.12093223   359.32663261
 C     16   9   2     2.959398008405   116.57768896   300.99962079
 H     16   9   2     2.004357245822    72.14410904    48.85858947
 H     16   9   2     2.065687634343    37.51052324   212.57018244
 H     17  16   9     2.091458187130   105.87068298    28.42487774
 H     17  16   9     2.085387922666   115.74395456   267.67300478
 H     18  17  16     2.012536152620   108.35033257   228.28129418
 H     18  17  16     1.964224650102   105.58532545   119.98979272
 H     19  18  17     1.988616913164   109.85234859   250.45225687
 H     19  18  17     2.018206278038   110.63242225   133.20093934
 H     20  16   9     2.132210748220   120.03001754   336.89504168
 H     20  16   9     2.007472713611   112.64391169    92.01995499
 C      9   2   1     5.274062799878   134.51691532    29.11889691
 C     31   9   2     2.906126011858   145.99885419   270.50668337
 C     32  31   9     2.872632360975   105.18143782    98.33035969
 C     33  32  31     2.904589598316   109.11694883    17.97691288
 C     34  33  32     2.899421285327   107.73570651   351.05975883
 H     31   9   2     2.185311199559    86.68196146   146.38249386
 H     31   9   2     2.089408239873    39.79959819   266.70851505
 H     32  31   9     2.092909018275   101.87565731   340.91445849
 H     32  31   9     2.013955180579   112.23159551   223.18467661
 H     33  32  31     2.080072639563   113.97855963   261.76329642
 H     33  32  31     2.011737509524   114.96427539   141.07460343
 H     34  33  32     2.048152800081   114.06464679   225.39266738
 H     34  33  32     2.073194073639   109.20871391   103.91744785
 H     35  34  33     2.096318777816   113.62528127   228.64293755
 H     35  34  33     2.068451790648   113.42685712   117.51329178
 C     45  35  34     6.569211011642   118.74504579   107.96816387
 C     46  45  35     2.925476721222    56.98773863   260.03537767
 C     47  46  45     2.901145079347   107.67759649    93.23915641
 C     48  47  46     3.025509966729   103.92966412    16.53468048
 C     49  48  47     2.820887064430   109.86466978   355.31433427
 H     46  45  35     2.126172854644   128.37466371   166.70688144
 H     46  45  35     2.044837364195    49.52148926    78.40729066
 H     47  46  45     2.124996827532   116.06112899   312.41150052
 H     47  46  45     2.032927289377   100.20984317   201.52471784
 H     48  47  46     2.060841439668   110.78051379   263.49367401
 H     48  47  46     1.896328641152   112.50580176   129.50230874
 H     49  48  47     2.098617233644   115.19858833   229.65926016
 H     49  48  47     2.107192930998   112.84450165   113.05746238
 H     50  49  48     2.062919774282   117.02744223   244.04177581
 H     50  49  48     2.071901800202   119.16960845   119.06358195
 C     43  34  33     5.375897210272   166.85351968   232.37931216
 C     61  43  34     2.808834918236   146.29848344   338.04851316
 C     62  61  43     2.895785645922   108.15492194   242.77310488
 C     63  62  61     2.960242568264   107.23403918    21.35585923
 C     64  63  62     2.906740349886   104.54168531   348.44119364
 H     61  43  34     2.081617184453    40.52718468    24.36176503
 H     61  43  34     2.098021579476    94.50540550   131.34300292
 H     62  61  43     1.986640602783   113.76875218   120.17646430
 H     62  61  43     2.125500918827   116.70456769   358.58898612
 H     63  62  61     2.051114700110   109.30257539   259.85539858
 H     63  62  61     2.106006305224   106.61089328   142.68801925
 H     64  63  62     2.032839456870   109.95125513   236.67987747
 H     64  63  62     2.085473542025   112.91434864   110.75121219
 H     65  64  63     2.039241288052   112.26820555   224.24986056
 H     65  64  63     2.133717551968   101.00021101   111.93322189
 C     39  32  31     6.347848586812   148.38315906   100.01359289
 C     76  39  32     2.937901252524   150.55122928   329.26235346
 C     77  76  39     2.781687139364   106.97675967   289.40833793
 C     78  77  76     2.997048455638   108.05632948   341.74551185
 C     76  39  32     2.847535754630    67.99210341   244.88644729
 H     76  39  32     2.021300400170    46.97675299    30.46686820
 H     76  39  32     2.072332647552   103.65599826   140.97585598
 H     77  76  39     2.074657677120   109.37377661   161.56641464
 H     77  76  39     2.110833396398   115.01062744    49.29761308
 H     78  77  76     2.007828459266   117.01472860   222.79275599
 H     78  77  76     1.967131384434   109.72656485    94.46808712
 H     79  78  77     2.127012475912   110.67279182   267.20354935
 H     79  78  77     2.112778047153   109.40077036   145.38128404
 H     80  76  39     2.066724626193   116.19626568   285.71852239
 H     80  76  39     2.054420005618   110.91498385    40.67442650

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     84388
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    153669
          la=0 lb=0:  29470 shell pairs
          la=1 lb=0:  26505 shell pairs
          la=1 lb=1:   6057 shell pairs
          la=2 lb=0:   9807 shell pairs
          la=2 lb=1:   4412 shell pairs
          la=2 lb=2:    841 shell pairs
          la=3 lb=0:   4465 shell pairs
          la=3 lb=1:   1976 shell pairs
          la=3 lb=2:    698 shell pairs
          la=3 lb=3:    157 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3007.313963408476 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.6 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            ....   3007.3139634085 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.821e-05
Time for diagonalization                   ...    0.341 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.238 sec
Total time needed                          ...    0.591 sec

Time for model grid setup =    0.961 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 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                  ...    46649
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    94910
Total number of batches                      ...     1524
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204434
Total number of batches                      ...     3240
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.688 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4270884287   0.000000000000 0.03449315  0.00042698  0.2185622 0.7000
  1  -1170.0576642570  -0.630575828329 0.02749027  0.00034329  0.1628181 0.7000
                               ***Turning on DIIS***
  2  -1170.4310204525  -0.373356195500 0.01992167  0.00023074  0.1207724 0.7000
  3  -1174.7925568105  -4.361536357977 0.04904923  0.00050644  0.0890510 0.0000
  4  -1170.9848115563   3.807745254187 0.00507652  0.00008913  0.0080807 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  -1171.22317588  -0.2383643280  0.000935  0.000935  0.002164  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19715696   0.0260189253  0.000416  0.000506  0.004781  0.000039
  7  -1171.19728963  -0.0001326749  0.000122  0.000268  0.000937  0.000015
  8  -1171.19731055  -0.0000209126  0.000039  0.000036  0.000557  0.000004
  9  -1171.19731187  -0.0000013284  0.000011  0.000013  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.594090578 Eh
New exchange energy                            =   -177.594092063 Eh
Exchange energy change after final integration =     -0.000001485 Eh
Total energy after final integration           =  -1171.197313370 Eh
Final COS-X integration done in                =    44.330 sec

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

Total Energy       :        -1171.19731337 Eh          -31869.89913 eV

Components:
Nuclear Repulsion  :         3007.31396341 Eh           81833.17326 eV
Electronic Energy  :        -4178.51127678 Eh         -113703.07239 eV
One Electron Energy:        -7567.40824373 Eh         -205919.64706 eV
Two Electron Energy:         3388.89696695 Eh           92216.57467 eV
Max COSX asymmetry :            0.00000578 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.96771207 Eh          -63728.18132 eV
Kinetic Energy     :         1170.77039870 Eh           31858.28219 eV
Virial Ratio       :            2.00036464


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

  Last Energy change         ...   -1.0032e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9686e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1323e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.6254e-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     -11.218301      -305.2655 
   1   2.0000     -11.217359      -305.2399 
   2   2.0000     -11.216411      -305.2140 
   3   2.0000     -11.216122      -305.2062 
   4   2.0000     -11.215667      -305.1938 
   5   2.0000     -11.214512      -305.1624 
   6   2.0000     -11.214119      -305.1517 
   7   2.0000     -11.213792      -305.1428 
   8   2.0000     -11.213077      -305.1233 
   9   2.0000     -11.210126      -305.0430 
  10   2.0000     -11.209905      -305.0370 
  11   2.0000     -11.209602      -305.0288 
  12   2.0000     -11.209469      -305.0252 
  13   2.0000     -11.209278      -305.0200 
  14   2.0000     -11.209098      -305.0151 
  15   2.0000     -11.209015      -305.0128 
  16   2.0000     -11.208071      -304.9871 
  17   2.0000     -11.207954      -304.9839 
  18   2.0000     -11.207639      -304.9753 
  19   2.0000     -11.207370      -304.9681 
  20   2.0000     -11.206777      -304.9519 
  21   2.0000     -11.206240      -304.9373 
  22   2.0000     -11.206056      -304.9323 
  23   2.0000     -11.204900      -304.9008 
  24   2.0000     -11.204104      -304.8792 
  25   2.0000     -11.203166      -304.8536 
  26   2.0000     -11.202745      -304.8422 
  27   2.0000     -11.201666      -304.8128 
  28   2.0000     -11.197135      -304.6895 
  29   2.0000     -11.196392      -304.6693 
  30   2.0000      -1.117860       -30.4185 
  31   2.0000      -1.111013       -30.2322 
  32   2.0000      -1.108417       -30.1616 
  33   2.0000      -1.106171       -30.1005 
  34   2.0000      -1.098181       -29.8830 
  35   2.0000      -1.096375       -29.8339 
  36   2.0000      -0.972791       -26.4710 
  37   2.0000      -0.969774       -26.3889 
  38   2.0000      -0.966690       -26.3050 
  39   2.0000      -0.966442       -26.2982 
  40   2.0000      -0.964820       -26.2541 
  41   2.0000      -0.960677       -26.1413 
  42   2.0000      -0.956941       -26.0397 
  43   2.0000      -0.954214       -25.9655 
  44   2.0000      -0.952543       -25.9200 
  45   2.0000      -0.952367       -25.9152 
  46   2.0000      -0.951271       -25.8854 
  47   2.0000      -0.945580       -25.7305 
  48   2.0000      -0.788967       -21.4689 
  49   2.0000      -0.786892       -21.4124 
  50   2.0000      -0.782173       -21.2840 
  51   2.0000      -0.775020       -21.0894 
  52   2.0000      -0.772675       -21.0255 
  53   2.0000      -0.769884       -20.9496 
  54   2.0000      -0.768606       -20.9148 
  55   2.0000      -0.765747       -20.8370 
  56   2.0000      -0.764322       -20.7983 
  57   2.0000      -0.764200       -20.7949 
  58   2.0000      -0.762836       -20.7578 
  59   2.0000      -0.756655       -20.5896 
  60   2.0000      -0.659881       -17.9563 
  61   2.0000      -0.657589       -17.8939 
  62   2.0000      -0.656459       -17.8632 
  63   2.0000      -0.654732       -17.8162 
  64   2.0000      -0.649207       -17.6658 
  65   2.0000      -0.647095       -17.6083 
  66   2.0000      -0.643452       -17.5092 
  67   2.0000      -0.641608       -17.4590 
  68   2.0000      -0.637143       -17.3375 
  69   2.0000      -0.635595       -17.2954 
  70   2.0000      -0.631769       -17.1913 
  71   2.0000      -0.627605       -17.0780 
  72   2.0000      -0.585179       -15.9235 
  73   2.0000      -0.584174       -15.8962 
  74   2.0000      -0.578333       -15.7372 
  75   2.0000      -0.575569       -15.6620 
  76   2.0000      -0.573463       -15.6047 
  77   2.0000      -0.572615       -15.5816 
  78   2.0000      -0.569295       -15.4913 
  79   2.0000      -0.567631       -15.4460 
  80   2.0000      -0.566048       -15.4030 
  81   2.0000      -0.560757       -15.2590 
  82   2.0000      -0.560530       -15.2528 
  83   2.0000      -0.552928       -15.0459 
  84   2.0000      -0.492823       -13.4104 
  85   2.0000      -0.492679       -13.4065 
  86   2.0000      -0.490540       -13.3483 
  87   2.0000      -0.490030       -13.3344 
  88   2.0000      -0.488053       -13.2806 
  89   2.0000      -0.482792       -13.1374 
  90   2.0000      -0.480325       -13.0703 
  91   2.0000      -0.479043       -13.0354 
  92   2.0000      -0.475908       -12.9501 
  93   2.0000      -0.474001       -12.8982 
  94   2.0000      -0.472691       -12.8626 
  95   2.0000      -0.470961       -12.8155 
  96   2.0000      -0.470571       -12.8049 
  97   2.0000      -0.468433       -12.7467 
  98   2.0000      -0.466260       -12.6876 
  99   2.0000      -0.465787       -12.6747 
 100   2.0000      -0.464707       -12.6453 
 101   2.0000      -0.463357       -12.6086 
 102   2.0000      -0.461188       -12.5496 
 103   2.0000      -0.460398       -12.5281 
 104   2.0000      -0.458298       -12.4709 
 105   2.0000      -0.456786       -12.4298 
 106   2.0000      -0.455281       -12.3888 
 107   2.0000      -0.449218       -12.2238 
 108   2.0000      -0.447146       -12.1675 
 109   2.0000      -0.445002       -12.1091 
 110   2.0000      -0.442968       -12.0538 
 111   2.0000      -0.440660       -11.9910 
 112   2.0000      -0.438041       -11.9197 
 113   2.0000      -0.437503       -11.9051 
 114   2.0000      -0.435829       -11.8595 
 115   2.0000      -0.432014       -11.7557 
 116   2.0000      -0.428824       -11.6689 
 117   2.0000      -0.425115       -11.5680 
 118   2.0000      -0.423515       -11.5244 
 119   2.0000      -0.415362       -11.3026 
 120   0.0000       0.109797         2.9877 
 121   0.0000       0.121103         3.2954 
 122   0.0000       0.125337         3.4106 
 123   0.0000       0.132001         3.5919 
 124   0.0000       0.137006         3.7281 
 125   0.0000       0.144233         3.9248 
 126   0.0000       0.150400         4.0926 
 127   0.0000       0.154101         4.1933 
 128   0.0000       0.158068         4.3013 
 129   0.0000       0.163063         4.4372 
 130   0.0000       0.166971         4.5435 
 131   0.0000       0.168833         4.5942 
 132   0.0000       0.170688         4.6447 
 133   0.0000       0.172865         4.7039 
 134   0.0000       0.174568         4.7502 
 135   0.0000       0.178750         4.8640 
 136   0.0000       0.181871         4.9490 
 137   0.0000       0.186029         5.0621 
 138   0.0000       0.188470         5.1285 
 139   0.0000       0.191581         5.2132 
 140   0.0000       0.194026         5.2797 
 141   0.0000       0.194268         5.2863 
 142   0.0000       0.197634         5.3779 
 143   0.0000       0.199374         5.4252 
 144   0.0000       0.202705         5.5159 
 145   0.0000       0.204925         5.5763 
 146   0.0000       0.207089         5.6352 
 147   0.0000       0.209744         5.7074 
 148   0.0000       0.212096         5.7714 
 149   0.0000       0.213592         5.8121 
 150   0.0000       0.217131         5.9084 
 151   0.0000       0.223063         6.0698 
 152   0.0000       0.224046         6.0966 
 153   0.0000       0.224455         6.1077 
 154   0.0000       0.229039         6.2325 
 155   0.0000       0.234945         6.3932 
 156   0.0000       0.238218         6.4822 
 157   0.0000       0.241250         6.5648 
 158   0.0000       0.243823         6.6348 
 159   0.0000       0.247066         6.7230 
 160   0.0000       0.249547         6.7905 
 161   0.0000       0.252381         6.8676 
 162   0.0000       0.258079         7.0227 
 163   0.0000       0.261792         7.1237 
 164   0.0000       0.263519         7.1707 
 165   0.0000       0.267718         7.2850 
 166   0.0000       0.271474         7.3872 
 167   0.0000       0.272233         7.4078 
 168   0.0000       0.275545         7.4980 
 169   0.0000       0.277305         7.5458 
 170   0.0000       0.278001         7.5648 
 171   0.0000       0.280450         7.6314 
 172   0.0000       0.281544         7.6612 
 173   0.0000       0.284175         7.7328 
 174   0.0000       0.288368         7.8469 
 175   0.0000       0.288809         7.8589 
 176   0.0000       0.289707         7.8833 
 177   0.0000       0.294292         8.0081 
 178   0.0000       0.296657         8.0724 
 179   0.0000       0.298992         8.1360 
 180   0.0000       0.300482         8.1765 
 181   0.0000       0.302199         8.2232 
 182   0.0000       0.305201         8.3050 
 183   0.0000       0.306662         8.3447 
 184   0.0000       0.309937         8.4338 
 185   0.0000       0.312506         8.5037 
 186   0.0000       0.314367         8.5544 
 187   0.0000       0.317246         8.6327 
 188   0.0000       0.319534         8.6950 
 189   0.0000       0.322359         8.7718 
 190   0.0000       0.326431         8.8826 
 191   0.0000       0.327323         8.9069 
 192   0.0000       0.329394         8.9633 
 193   0.0000       0.336377         9.1533 
 194   0.0000       0.339221         9.2307 
 195   0.0000       0.343198         9.3389 
 196   0.0000       0.347740         9.4625 
 197   0.0000       0.349950         9.5226 
 198   0.0000       0.350718         9.5435 
 199   0.0000       0.352506         9.5922 
 200   0.0000       0.355448         9.6722 
 201   0.0000       0.358883         9.7657 
 202   0.0000       0.361550         9.8383 
 203   0.0000       0.363297         9.8858 
 204   0.0000       0.365562         9.9474 
 205   0.0000       0.367096         9.9892 
 206   0.0000       0.371219        10.1014 
 207   0.0000       0.375582        10.2201 
 208   0.0000       0.378668        10.3041 
 209   0.0000       0.380226        10.3465 
 210   0.0000       0.384573        10.4648 
 211   0.0000       0.390189        10.6176 
 212   0.0000       0.391971        10.6661 
 213   0.0000       0.392696        10.6858 
 214   0.0000       0.397547        10.8178 
 215   0.0000       0.402405        10.9500 
 216   0.0000       0.407089        11.0774 
 217   0.0000       0.412081        11.2133 
 218   0.0000       0.415494        11.3062 
 219   0.0000       0.417742        11.3673 
 220   0.0000       0.420447        11.4410 
 221   0.0000       0.421107        11.4589 
 222   0.0000       0.427933        11.6447 
 223   0.0000       0.430172        11.7056 
 224   0.0000       0.431583        11.7440 
 225   0.0000       0.434419        11.8212 
 226   0.0000       0.438072        11.9205 
 227   0.0000       0.441810        12.0223 
 228   0.0000       0.448389        12.2013 
 229   0.0000       0.455678        12.3996 
 230   0.0000       0.457816        12.4578 
 231   0.0000       0.459307        12.4984 
 232   0.0000       0.466849        12.7036 
 233   0.0000       0.475046        12.9267 
 234   0.0000       0.478661        13.0250 
 235   0.0000       0.480036        13.0624 
 236   0.0000       0.481143        13.0926 
 237   0.0000       0.486524        13.2390 
 238   0.0000       0.493818        13.4375 
 239   0.0000       0.495577        13.4853 
 240   0.0000       0.496597        13.5131 
 241   0.0000       0.498725        13.5710 
 242   0.0000       0.505147        13.7457 
 243   0.0000       0.512106        13.9351 
 244   0.0000       0.513412        13.9707 
 245   0.0000       0.516493        14.0545 
 246   0.0000       0.518536        14.1101 
 247   0.0000       0.523374        14.2417 
 248   0.0000       0.525694        14.3049 
 249   0.0000       0.527807        14.3623 
 250   0.0000       0.529783        14.4161 
 251   0.0000       0.533820        14.5260 
 252   0.0000       0.536996        14.6124 
 253   0.0000       0.543236        14.7822 
 254   0.0000       0.544477        14.8160 
 255   0.0000       0.547299        14.8928 
 256   0.0000       0.548227        14.9180 
 257   0.0000       0.549542        14.9538 
 258   0.0000       0.552691        15.0395 
 259   0.0000       0.561926        15.2908 
 260   0.0000       0.563326        15.3289 
 261   0.0000       0.565006        15.3746 
 262   0.0000       0.567756        15.4494 
 263   0.0000       0.569384        15.4937 
 264   0.0000       0.571732        15.5576 
 265   0.0000       0.572461        15.5775 
 266   0.0000       0.575096        15.6492 
 267   0.0000       0.580260        15.7897 
 268   0.0000       0.581832        15.8325 
 269   0.0000       0.583784        15.8856 
 270   0.0000       0.584753        15.9119 
 271   0.0000       0.587189        15.9782 
 272   0.0000       0.587968        15.9994 
 273   0.0000       0.591657        16.0998 
 274   0.0000       0.592908        16.1338 
 275   0.0000       0.594937        16.1890 
 276   0.0000       0.595881        16.2147 
 277   0.0000       0.598285        16.2802 
 278   0.0000       0.598565        16.2878 
 279   0.0000       0.599887        16.3238 
 280   0.0000       0.602998        16.4084 
 281   0.0000       0.605661        16.4809 
 282   0.0000       0.608009        16.5448 
 283   0.0000       0.608656        16.5624 
 284   0.0000       0.609884        16.5958 
 285   0.0000       0.612476        16.6663 
 286   0.0000       0.613462        16.6931 
 287   0.0000       0.615497        16.7485 
 288   0.0000       0.617398        16.8003 
 289   0.0000       0.617697        16.8084 
 290   0.0000       0.620120        16.8743 
 291   0.0000       0.623112        16.9557 
 292   0.0000       0.623383        16.9631 
 293   0.0000       0.626115        17.0375 
 294   0.0000       0.627714        17.0810 
 295   0.0000       0.631162        17.1748 
 296   0.0000       0.631991        17.1974 
 297   0.0000       0.632886        17.2217 
 298   0.0000       0.634701        17.2711 
 299   0.0000       0.638616        17.3776 
 300   0.0000       0.641622        17.4594 
 301   0.0000       0.642566        17.4851 
 302   0.0000       0.646353        17.5881 
 303   0.0000       0.647797        17.6274 
 304   0.0000       0.650376        17.6976 
 305   0.0000       0.652586        17.7578 
 306   0.0000       0.654449        17.8085 
 307   0.0000       0.658436        17.9170 
 308   0.0000       0.663822        18.0635 
 309   0.0000       0.665553        18.1106 
 310   0.0000       0.666475        18.1357 
 311   0.0000       0.669802        18.2262 
 312   0.0000       0.673231        18.3196 
 313   0.0000       0.675982        18.3944 
 314   0.0000       0.682378        18.5684 
 315   0.0000       0.683166        18.5899 
 316   0.0000       0.687149        18.6983 
 317   0.0000       0.688842        18.7444 
 318   0.0000       0.692103        18.8331 
 319   0.0000       0.693484        18.8707 
 320   0.0000       0.693558        18.8727 
 321   0.0000       0.695306        18.9203 
 322   0.0000       0.698913        19.0184 
 323   0.0000       0.700703        19.0671 
 324   0.0000       0.704039        19.1579 
 325   0.0000       0.705696        19.2030 
 326   0.0000       0.705960        19.2101 
 327   0.0000       0.710279        19.3277 
 328   0.0000       0.713711        19.4211 
 329   0.0000       0.715087        19.4585 
 330   0.0000       0.717607        19.5271 
 331   0.0000       0.720486        19.6054 
 332   0.0000       0.724375        19.7112 
 333   0.0000       0.730335        19.8734 
 334   0.0000       0.731458        19.9040 
 335   0.0000       0.733565        19.9613 
 336   0.0000       0.735805        20.0223 
 337   0.0000       0.738381        20.0924 
 338   0.0000       0.739836        20.1320 
 339   0.0000       0.746295        20.3077 
 340   0.0000       0.747240        20.3334 
 341   0.0000       0.747783        20.3482 
 342   0.0000       0.752920        20.4880 
 343   0.0000       0.756915        20.5967 
 344   0.0000       0.758915        20.6511 
 345   0.0000       0.763614        20.7790 
 346   0.0000       0.765615        20.8334 
 347   0.0000       0.772373        21.0173 
 348   0.0000       0.777014        21.1436 
 349   0.0000       0.779203        21.2032 
 350   0.0000       0.780320        21.2336 
 351   0.0000       0.786466        21.4008 
 352   0.0000       0.797151        21.6916 
 353   0.0000       0.797974        21.7140 
 354   0.0000       0.800147        21.7731 
 355   0.0000       0.803793        21.8723 
 356   0.0000       0.809937        22.0395 
 357   0.0000       0.814941        22.1757 
 358   0.0000       0.820681        22.3319 
 359   0.0000       0.823116        22.3981 
 360   0.0000       0.828439        22.5430 
 361   0.0000       0.829305        22.5665 
 362   0.0000       0.835202        22.7270 
 363   0.0000       0.841021        22.8853 
 364   0.0000       0.843754        22.9597 
 365   0.0000       0.853219        23.2173 
 366   0.0000       0.856208        23.2986 
 367   0.0000       0.861669        23.4472 
 368   0.0000       0.863816        23.5056 
 369   0.0000       0.868126        23.6229 
 370   0.0000       0.871474        23.7140 
 371   0.0000       0.877535        23.8789 
 372   0.0000       0.881844        23.9962 
 373   0.0000       0.887606        24.1530 
 374   0.0000       0.891773        24.2664 
 375   0.0000       0.895953        24.3801 
 376   0.0000       0.899332        24.4721 
 377   0.0000       0.901027        24.5182 
 378   0.0000       0.904407        24.6102 
 379   0.0000       0.911581        24.8054 
 380   0.0000       0.915922        24.9235 
 381   0.0000       0.920703        25.0536 
 382   0.0000       0.925279        25.1781 
 383   0.0000       0.933808        25.4102 
 384   0.0000       0.940995        25.6058 
 385   0.0000       0.950624        25.8678 
 386   0.0000       0.952819        25.9275 
 387   0.0000       0.958598        26.0848 
 388   0.0000       0.962936        26.2028 
 389   0.0000       0.978749        26.6331 
 390   0.0000       0.993947        27.0467 
 391   0.0000       0.998987        27.1838 
 392   0.0000       1.005262        27.3546 
 393   0.0000       1.006921        27.3997 
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 1064   0.0000       4.052272       110.2679 
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 1066   0.0000       4.063119       110.5631 
 1067   0.0000       4.071706       110.7967 
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 1080   0.0000       4.182596       113.8142 
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 1082   0.0000       4.185652       113.8974 
 1083   0.0000       4.192855       114.0934 
 1084   0.0000       4.195914       114.1766 
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 1086   0.0000       4.204456       114.4091 
 1087   0.0000       4.207526       114.4926 
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 1125   0.0000       4.384990       119.3216 
 1126   0.0000       4.386402       119.3601 
 1127   0.0000       4.397815       119.6706 
 1128   0.0000       4.403697       119.8307 
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 1134   0.0000       4.445068       120.9565 
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 1149   0.0000       4.541161       123.5713 
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 1187   0.0000       4.793409       130.4353 
 1188   0.0000       4.797932       130.5584 
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 1197   0.0000       4.858280       132.2005 
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 1205   0.0000       4.923733       133.9816 
 1206   0.0000       4.941558       134.4666 
 1207   0.0000       4.981627       135.5570 
 1208   0.0000       4.983061       135.5960 
 1209   0.0000       5.013949       136.4365 
 1210   0.0000       5.017642       136.5370 
 1211   0.0000       5.019490       136.5873 
 1212   0.0000       5.025129       136.7407 
 1213   0.0000       5.070271       137.9691 
 1214   0.0000       5.073307       138.0517 
 1215   0.0000       5.079962       138.2328 
 1216   0.0000       5.102127       138.8359 
 1217   0.0000       5.107669       138.9867 
 1218   0.0000       5.118162       139.2723 
 1219   0.0000       5.121017       139.3500 
 1220   0.0000       5.137994       139.8119 
 1221   0.0000       5.160884       140.4348 
 1222   0.0000       5.167752       140.6217 
 1223   0.0000       5.176145       140.8501 
 1224   0.0000       5.195549       141.3781 
 1225   0.0000       5.205275       141.6427 
 1226   0.0000       5.208651       141.7346 
 1227   0.0000       5.238689       142.5520 
 1228   0.0000       5.246182       142.7559 
 1229   0.0000       5.250830       142.8823 
 1230   0.0000       5.254286       142.9764 
 1231   0.0000       5.258520       143.0916 
 1232   0.0000       5.266661       143.3131 
 1233   0.0000       5.267886       143.3465 
 1234   0.0000       5.274266       143.5201 
 1235   0.0000       5.279059       143.6505 
 1236   0.0000       5.287096       143.8692 
 1237   0.0000       5.288349       143.9033 
 1238   0.0000       5.298442       144.1779 
 1239   0.0000       5.313492       144.5875 
 1240   0.0000       5.317186       144.6880 
 1241   0.0000       5.322080       144.8212 
 1242   0.0000       5.326429       144.9395 
 1243   0.0000       5.329733       145.0294 
 1244   0.0000       5.348080       145.5287 
 1245   0.0000       5.356864       145.7677 
 1246   0.0000       5.365257       145.9961 
 1247   0.0000       5.369491       146.1113 
 1248   0.0000       5.375825       146.2836 
 1249   0.0000       5.388967       146.6413 
 1250   0.0000       5.398598       146.9033 
 1251   0.0000       5.405563       147.0928 
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 1253   0.0000       5.410219       147.2196 
 1254   0.0000       5.416262       147.3840 
 1255   0.0000       5.425398       147.6326 
 1256   0.0000       5.433195       147.8447 
 1257   0.0000       5.441905       148.0818 
 1258   0.0000       5.463955       148.6818 
 1259   0.0000       5.495051       149.5279 
 1260   0.0000      23.321372       634.6068 
 1261   0.0000      23.332773       634.9170 
 1262   0.0000      23.338831       635.0819 
 1263   0.0000      23.357932       635.6016 
 1264   0.0000      23.396283       636.6452 
 1265   0.0000      23.413732       637.1200 
 1266   0.0000      23.557601       641.0349 
 1267   0.0000      23.572695       641.4456 
 1268   0.0000      23.584526       641.7676 
 1269   0.0000      23.595503       642.0663 
 1270   0.0000      23.599068       642.1633 
 1271   0.0000      23.611623       642.5049 
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 1273   0.0000      23.640694       643.2960 
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 1275   0.0000      23.655879       643.7092 
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 1277   0.0000      23.674282       644.2100 
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 1282   0.0000      23.713588       645.2795 
 1283   0.0000      23.720965       645.4803 
 1284   0.0000      23.727864       645.6680 
 1285   0.0000      23.739535       645.9856 
 1286   0.0000      23.764901       646.6758 
 1287   0.0000      23.771541       646.8565 
 1288   0.0000      23.796697       647.5410 
 1289   0.0000      23.829311       648.4285 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.205556
   1 C :   -0.176309
   2 C :   -0.147468
   3 C :   -0.183935
   4 C :   -0.138313
   5 H :    0.090192
   6 H :    0.077291
   7 H :    0.086761
   8 H :    0.106772
   9 H :    0.096220
  10 H :    0.078505
  11 H :    0.068318
  12 H :    0.093523
  13 H :    0.101188
  14 H :    0.057157
  15 C :   -0.166184
  16 C :   -0.206749
  17 C :   -0.133732
  18 C :   -0.142222
  19 C :   -0.182383
  20 H :    0.080380
  21 H :    0.097140
  22 H :    0.072357
  23 H :    0.091407
  24 H :    0.082189
  25 H :    0.074877
  26 H :    0.079809
  27 H :    0.083480
  28 H :    0.089485
  29 H :    0.085753
  30 C :   -0.135519
  31 C :   -0.108873
  32 C :   -0.178668
  33 C :   -0.097342
  34 C :   -0.248716
  35 H :    0.086517
  36 H :    0.053237
  37 H :    0.053503
  38 H :    0.089819
  39 H :    0.085448
  40 H :    0.089505
  41 H :    0.091831
  42 H :    0.041938
  43 H :    0.077188
  44 H :    0.085593
  45 C :   -0.103789
  46 C :   -0.212067
  47 C :   -0.109023
  48 C :   -0.177765
  49 C :   -0.222963
  50 H :    0.086743
  51 H :    0.070836
  52 H :    0.102816
  53 H :    0.061679
  54 H :    0.067303
  55 H :    0.089793
  56 H :    0.089618
  57 H :    0.085728
  58 H :    0.079962
  59 H :    0.089355
  60 C :   -0.173709
  61 C :   -0.127802
  62 C :   -0.186381
  63 C :   -0.137382
  64 C :   -0.184197
  65 H :    0.080445
  66 H :    0.085007
  67 H :    0.084024
  68 H :    0.082428
  69 H :    0.083224
  70 H :    0.078071
  71 H :    0.074972
  72 H :    0.090956
  73 H :    0.097713
  74 H :    0.058803
  75 C :   -0.125740
  76 C :   -0.220114
  77 C :   -0.111166
  78 C :   -0.167274
  79 C :   -0.186216
  80 H :    0.096501
  81 H :    0.077819
  82 H :    0.091021
  83 H :    0.080670
  84 H :    0.083584
  85 H :    0.070975
  86 H :    0.078171
  87 H :    0.083975
  88 H :    0.083643
  89 H :    0.064339
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235473
   1 C :   -0.206361
   2 C :   -0.229638
   3 C :   -0.265714
   4 C :   -0.242517
   5 H :    0.112911
   6 H :    0.109139
   7 H :    0.122116
   8 H :    0.109740
   9 H :    0.114919
  10 H :    0.121580
  11 H :    0.116320
  12 H :    0.124884
  13 H :    0.116280
  14 H :    0.128587
  15 C :   -0.234506
  16 C :   -0.239150
  17 C :   -0.245650
  18 C :   -0.223563
  19 C :   -0.230920
  20 H :    0.115347
  21 H :    0.119935
  22 H :    0.119920
  23 H :    0.122513
  24 H :    0.115457
  25 H :    0.114068
  26 H :    0.111533
  27 H :    0.115314
  28 H :    0.121699
  29 H :    0.113736
  30 C :   -0.241992
  31 C :   -0.242127
  32 C :   -0.236959
  33 C :   -0.245318
  34 C :   -0.250732
  35 H :    0.124375
  36 H :    0.120209
  37 H :    0.135997
  38 H :    0.117445
  39 H :    0.126685
  40 H :    0.117378
  41 H :    0.117363
  42 H :    0.129547
  43 H :    0.121580
  44 H :    0.119304
  45 C :   -0.242791
  46 C :   -0.257746
  47 C :   -0.217749
  48 C :   -0.233420
  49 C :   -0.264307
  50 H :    0.123778
  51 H :    0.116659
  52 H :    0.124701
  53 H :    0.126057
  54 H :    0.127821
  55 H :    0.102112
  56 H :    0.121937
  57 H :    0.125447
  58 H :    0.128660
  59 H :    0.118918
  60 C :   -0.255766
  61 C :   -0.258153
  62 C :   -0.232273
  63 C :   -0.234023
  64 C :   -0.243744
  65 H :    0.120346
  66 H :    0.128137
  67 H :    0.115479
  68 H :    0.131198
  69 H :    0.117444
  70 H :    0.122685
  71 H :    0.119091
  72 H :    0.120442
  73 H :    0.113832
  74 H :    0.133176
  75 C :   -0.229143
  76 C :   -0.251084
  77 C :   -0.242784
  78 C :   -0.229511
  79 C :   -0.272654
  80 H :    0.118427
  81 H :    0.129209
  82 H :    0.122250
  83 H :    0.125913
  84 H :    0.118361
  85 H :    0.119609
  86 H :    0.121457
  87 H :    0.122854
  88 H :    0.123032
  89 H :    0.120857

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.785866  s :     2.785866
      pz      :     1.003809  p :     3.048752
      px      :     1.006594
      py      :     1.038349
      dz2     :     0.093717  d :     0.365355
      dxz     :     0.064441
      dyz     :     0.066762
      dx2y2   :     0.053527
      dxy     :     0.086908
      f0      :     0.007401  f :     0.035500
      f+1     :     0.008243
      f-1     :     0.004771
      f+2     :     0.004304
      f-2     :     0.002557
      f+3     :     0.003914
      f-3     :     0.004310
  1 C s       :     2.792705  s :     2.792705
      pz      :     1.002505  p :     3.039211
      px      :     0.997683
      py      :     1.039023
      dz2     :     0.052585  d :     0.340865
      dxz     :     0.084284
      dyz     :     0.085768
      dx2y2   :     0.055966
      dxy     :     0.062262
      f0      :     0.006847  f :     0.033580
      f+1     :     0.005817
      f-1     :     0.002906
      f+2     :     0.004099
      f-2     :     0.004678
      f+3     :     0.005999
      f-3     :     0.003234
  2 C s       :     2.769997  s :     2.769997
      pz      :     0.993021  p :     3.030567
      px      :     1.006162
      py      :     1.031384
      dz2     :     0.117244  d :     0.390407
      dxz     :     0.084789
      dyz     :     0.058313
      dx2y2   :     0.046455
      dxy     :     0.083606
      f0      :     0.006082  f :     0.038667
      f+1     :     0.006868
      f-1     :     0.007701
      f+2     :     0.005123
      f-2     :     0.006507
      f+3     :     0.002655
      f-3     :     0.003732
  3 C s       :     2.767722  s :     2.767722
      pz      :     0.996745  p :     3.030220
      px      :     1.015462
      py      :     1.018013
      dz2     :     0.080987  d :     0.425043
      dxz     :     0.099904
      dyz     :     0.093026
      dx2y2   :     0.079419
      dxy     :     0.071708
      f0      :     0.007095  f :     0.042730
      f+1     :     0.007896
      f-1     :     0.005084
      f+2     :     0.005348
      f-2     :     0.006492
      f+3     :     0.007279
      f-3     :     0.003536
  4 C s       :     2.794993  s :     2.794993
      pz      :     0.994567  p :     3.014373
      px      :     1.004031
      py      :     1.015774
      dz2     :     0.094309  d :     0.395828
      dxz     :     0.103986
      dyz     :     0.059164
      dx2y2   :     0.083765
      dxy     :     0.054604
      f0      :     0.005520  f :     0.037322
      f+1     :     0.006853
      f-1     :     0.007616
      f+2     :     0.004567
      f-2     :     0.003512
      f+3     :     0.006139
      f-3     :     0.003116
  5 H s       :     0.823035  s :     0.823035
      pz      :     0.017759  p :     0.064054
      px      :     0.015118
      py      :     0.031176
  6 H s       :     0.822152  s :     0.822152
      pz      :     0.017469  p :     0.068708
      px      :     0.028161
      py      :     0.023079
  7 H s       :     0.815634  s :     0.815634
      pz      :     0.017848  p :     0.062251
      px      :     0.016979
      py      :     0.027424
  8 H s       :     0.822918  s :     0.822918
      pz      :     0.022599  p :     0.067342
      px      :     0.018774
      py      :     0.025970
  9 H s       :     0.821083  s :     0.821083
      pz      :     0.012963  p :     0.063998
      px      :     0.018001
      py      :     0.033035
 10 H s       :     0.816366  s :     0.816366
      pz      :     0.013830  p :     0.062054
      px      :     0.027027
      py      :     0.021197
 11 H s       :     0.823419  s :     0.823419
      pz      :     0.015386  p :     0.060261
      px      :     0.015631
      py      :     0.029244
 12 H s       :     0.819949  s :     0.819949
      pz      :     0.025455  p :     0.055167
      px      :     0.013708
      py      :     0.016004
 13 H s       :     0.827676  s :     0.827676
      pz      :     0.016516  p :     0.056044
      px      :     0.027870
      py      :     0.011658
 14 H s       :     0.817083  s :     0.817083
      pz      :     0.011858  p :     0.054329
      px      :     0.015063
      py      :     0.027408
 15 C s       :     2.783777  s :     2.783777
      pz      :     1.017067  p :     3.043578
      px      :     1.019799
      py      :     1.006713
      dz2     :     0.061810  d :     0.370479
      dxz     :     0.067131
      dyz     :     0.095975
      dx2y2   :     0.100424
      dxy     :     0.045139
      f0      :     0.006712  f :     0.036673
      f+1     :     0.003784
      f-1     :     0.004948
      f+2     :     0.005181
      f-2     :     0.005212
      f+3     :     0.006475
      f-3     :     0.004362
 16 C s       :     2.788635  s :     2.788635
      pz      :     1.011368  p :     3.029930
      px      :     1.022543
      py      :     0.996019
      dz2     :     0.099923  d :     0.382262
      dxz     :     0.038125
      dyz     :     0.063791
      dx2y2   :     0.074376
      dxy     :     0.106047
      f0      :     0.003955  f :     0.038323
      f+1     :     0.003037
      f-1     :     0.005229
      f+2     :     0.006807
      f-2     :     0.006994
      f+3     :     0.006151
      f-3     :     0.006152
 17 C s       :     2.759477  s :     2.759477
      pz      :     1.017399  p :     3.037462
      px      :     1.014806
      py      :     1.005258
      dz2     :     0.063827  d :     0.407365
      dxz     :     0.095586
      dyz     :     0.084226
      dx2y2   :     0.080311
      dxy     :     0.083415
      f0      :     0.005156  f :     0.041346
      f+1     :     0.007414
      f-1     :     0.005086
      f+2     :     0.005536
      f-2     :     0.005168
      f+3     :     0.007565
      f-3     :     0.005420
 18 C s       :     2.771679  s :     2.771679
      pz      :     1.018256  p :     3.033760
      px      :     1.010824
      py      :     1.004680
      dz2     :     0.066205  d :     0.379528
      dxz     :     0.067350
      dyz     :     0.086465
      dx2y2   :     0.076430
      dxy     :     0.083077
      f0      :     0.004261  f :     0.038596
      f+1     :     0.004603
      f-1     :     0.006649
      f+2     :     0.005242
      f-2     :     0.005752
      f+3     :     0.005114
      f-3     :     0.006973
 19 C s       :     2.788211  s :     2.788211
      pz      :     1.015741  p :     3.030751
      px      :     1.011474
      py      :     1.003536
      dz2     :     0.086957  d :     0.376128
      dxz     :     0.086087
      dyz     :     0.051967
      dx2y2   :     0.061146
      dxy     :     0.089972
      f0      :     0.004624  f :     0.035830
      f+1     :     0.006303
      f-1     :     0.004095
      f+2     :     0.004628
      f-2     :     0.005837
      f+3     :     0.006167
      f-3     :     0.004176
 20 H s       :     0.819592  s :     0.819592
      pz      :     0.016732  p :     0.065061
      px      :     0.033428
      py      :     0.014901
 21 H s       :     0.820738  s :     0.820738
      pz      :     0.019383  p :     0.059327
      px      :     0.013108
      py      :     0.026837
 22 H s       :     0.822794  s :     0.822794
      pz      :     0.032797  p :     0.057286
      px      :     0.011355
      py      :     0.013134
 23 H s       :     0.819937  s :     0.819937
      pz      :     0.012489  p :     0.057550
      px      :     0.024466
      py      :     0.020594
 24 H s       :     0.821086  s :     0.821086
      pz      :     0.026705  p :     0.063457
      px      :     0.019609
      py      :     0.017142
 25 H s       :     0.818339  s :     0.818339
      pz      :     0.019233  p :     0.067593
      px      :     0.018786
      py      :     0.029573
 26 H s       :     0.823179  s :     0.823179
      pz      :     0.018287  p :     0.065288
      px      :     0.030311
      py      :     0.016689
 27 H s       :     0.822120  s :     0.822120
      pz      :     0.027479  p :     0.062566
      px      :     0.014439
      py      :     0.020647
 28 H s       :     0.823883  s :     0.823883
      pz      :     0.012442  p :     0.054419
      px      :     0.017554
      py      :     0.024423
 29 H s       :     0.820929  s :     0.820929
      pz      :     0.031188  p :     0.065334
      px      :     0.017776
      py      :     0.016370
 30 C s       :     2.787585  s :     2.787585
      pz      :     1.014612  p :     3.017053
      px      :     0.993588
      py      :     1.008853
      dz2     :     0.077247  d :     0.398211
      dxz     :     0.061537
      dyz     :     0.061858
      dx2y2   :     0.103580
      dxy     :     0.093990
      f0      :     0.005773  f :     0.039142
      f+1     :     0.002350
      f-1     :     0.003243
      f+2     :     0.006637
      f-2     :     0.004796
      f+3     :     0.008546
      f-3     :     0.007796
 31 C s       :     2.766057  s :     2.766057
      pz      :     1.015195  p :     3.032566
      px      :     1.011299
      py      :     1.006072
      dz2     :     0.048161  d :     0.401369
      dxz     :     0.080614
      dyz     :     0.082610
      dx2y2   :     0.094780
      dxy     :     0.095204
      f0      :     0.004262  f :     0.042135
      f+1     :     0.004391
      f-1     :     0.004581
      f+2     :     0.005175
      f-2     :     0.004756
      f+3     :     0.007897
      f-3     :     0.011074
 32 C s       :     2.764148  s :     2.764148
      pz      :     1.018778  p :     3.023028
      px      :     1.003278
      py      :     1.000973
      dz2     :     0.049324  d :     0.407904
      dxz     :     0.081729
      dyz     :     0.074241
      dx2y2   :     0.094508
      dxy     :     0.108103
      f0      :     0.004165  f :     0.041878
      f+1     :     0.004827
      f-1     :     0.003706
      f+2     :     0.005093
      f-2     :     0.005646
      f+3     :     0.007452
      f-3     :     0.010989
 33 C s       :     2.769341  s :     2.769341
      pz      :     1.020139  p :     3.032692
      px      :     1.003941
      py      :     1.008613
      dz2     :     0.062846  d :     0.401661
      dxz     :     0.079809
      dyz     :     0.061458
      dx2y2   :     0.098050
      dxy     :     0.099498
      f0      :     0.006283  f :     0.041623
      f+1     :     0.002931
      f-1     :     0.003506
      f+2     :     0.005125
      f-2     :     0.005784
      f+3     :     0.009044
      f-3     :     0.008950
 34 C s       :     2.775804  s :     2.775804
      pz      :     1.032055  p :     3.039184
      px      :     1.014573
      py      :     0.992556
      dz2     :     0.048387  d :     0.396352
      dxz     :     0.059311
      dyz     :     0.095948
      dx2y2   :     0.096853
      dxy     :     0.095853
      f0      :     0.003608  f :     0.039392
      f+1     :     0.004517
      f-1     :     0.003721
      f+2     :     0.004808
      f-2     :     0.005533
      f+3     :     0.010551
      f-3     :     0.006655
 35 H s       :     0.826438  s :     0.826438
      pz      :     0.015340  p :     0.049187
      px      :     0.023466
      py      :     0.010382
 36 H s       :     0.821781  s :     0.821781
      pz      :     0.033210  p :     0.058011
      px      :     0.012832
      py      :     0.011969
 37 H s       :     0.807003  s :     0.807003
      pz      :     0.026891  p :     0.057000
      px      :     0.014220
      py      :     0.015889
 38 H s       :     0.819512  s :     0.819512
      pz      :     0.028965  p :     0.063042
      px      :     0.017043
      py      :     0.017034
 39 H s       :     0.816530  s :     0.816530
      pz      :     0.027975  p :     0.056785
      px      :     0.015047
      py      :     0.013762
 40 H s       :     0.819810  s :     0.819810
      pz      :     0.024165  p :     0.062812
      px      :     0.016931
      py      :     0.021716
 41 H s       :     0.822752  s :     0.822752
      pz      :     0.021071  p :     0.059885
      px      :     0.024723
      py      :     0.014092
 42 H s       :     0.811473  s :     0.811473
      pz      :     0.032462  p :     0.058980
      px      :     0.013928
      py      :     0.012590
 43 H s       :     0.820377  s :     0.820377
      pz      :     0.020812  p :     0.058044
      px      :     0.011759
      py      :     0.025473
 44 H s       :     0.821200  s :     0.821200
      pz      :     0.029272  p :     0.059497
      px      :     0.012763
      py      :     0.017461
 45 C s       :     2.780365  s :     2.780365
      pz      :     0.999802  p :     3.009688
      px      :     1.010410
      py      :     0.999476
      dz2     :     0.063795  d :     0.411615
      dxz     :     0.088899
      dyz     :     0.101325
      dx2y2   :     0.063449
      dxy     :     0.094149
      f0      :     0.006303  f :     0.041122
      f+1     :     0.005329
      f-1     :     0.006147
      f+2     :     0.006154
      f-2     :     0.005777
      f+3     :     0.005162
      f-3     :     0.006250
 46 C s       :     2.776622  s :     2.776622
      pz      :     1.009747  p :     3.039337
      px      :     1.019483
      py      :     1.010107
      dz2     :     0.053668  d :     0.401352
      dxz     :     0.101306
      dyz     :     0.098955
      dx2y2   :     0.059956
      dxy     :     0.087467
      f0      :     0.005398  f :     0.040435
      f+1     :     0.006825
      f-1     :     0.004087
      f+2     :     0.005498
      f-2     :     0.007820
      f+3     :     0.006599
      f-3     :     0.004207
 47 C s       :     2.769314  s :     2.769314
      pz      :     1.003460  p :     3.037420
      px      :     1.029799
      py      :     1.004161
      dz2     :     0.066151  d :     0.372627
      dxz     :     0.074698
      dyz     :     0.101321
      dx2y2   :     0.092161
      dxy     :     0.038296
      f0      :     0.007610  f :     0.038387
      f+1     :     0.004014
      f-1     :     0.004928
      f+2     :     0.005816
      f-2     :     0.007197
      f+3     :     0.005331
      f-3     :     0.003491
 48 C s       :     2.780034  s :     2.780034
      pz      :     0.996432  p :     3.018821
      px      :     1.018026
      py      :     1.004364
      dz2     :     0.103394  d :     0.394720
      dxz     :     0.044341
      dyz     :     0.073613
      dx2y2   :     0.073415
      dxy     :     0.099957
      f0      :     0.004855  f :     0.039845
      f+1     :     0.004371
      f-1     :     0.005852
      f+2     :     0.005181
      f-2     :     0.006643
      f+3     :     0.005287
      f-3     :     0.007657
 49 C s       :     2.764631  s :     2.764631
      pz      :     1.016921  p :     3.033241
      px      :     1.012408
      py      :     1.003913
      dz2     :     0.066471  d :     0.422264
      dxz     :     0.106643
      dyz     :     0.061114
      dx2y2   :     0.108796
      dxy     :     0.079239
      f0      :     0.005158  f :     0.044170
      f+1     :     0.005909
      f-1     :     0.006130
      f+2     :     0.007275
      f-2     :     0.006341
      f+3     :     0.007887
      f-3     :     0.005470
 50 H s       :     0.823027  s :     0.823027
      pz      :     0.021551  p :     0.053196
      px      :     0.011995
      py      :     0.019650
 51 H s       :     0.823285  s :     0.823285
      pz      :     0.016803  p :     0.060056
      px      :     0.025042
      py      :     0.018211
 52 H s       :     0.819416  s :     0.819416
      pz      :     0.018397  p :     0.055883
      px      :     0.015007
      py      :     0.022480
 53 H s       :     0.811967  s :     0.811967
      pz      :     0.021635  p :     0.061976
      px      :     0.019613
      py      :     0.020728
 54 H s       :     0.811674  s :     0.811674
      pz      :     0.019085  p :     0.060505
      px      :     0.014096
      py      :     0.027324
 55 H s       :     0.823101  s :     0.823101
      pz      :     0.020081  p :     0.074787
      px      :     0.036553
      py      :     0.018152
 56 H s       :     0.821711  s :     0.821711
      pz      :     0.031735  p :     0.056352
      px      :     0.012296
      py      :     0.012321
 57 H s       :     0.819268  s :     0.819268
      pz      :     0.011698  p :     0.055285
      px      :     0.024871
      py      :     0.018716
 58 H s       :     0.811729  s :     0.811729
      pz      :     0.021452  p :     0.059611
      px      :     0.025669
      py      :     0.012490
 59 H s       :     0.823096  s :     0.823096
      pz      :     0.014496  p :     0.057986
      px      :     0.012296
      py      :     0.031194
 60 C s       :     2.766655  s :     2.766655
      pz      :     1.019489  p :     3.030650
      px      :     0.993220
      py      :     1.017940
      dz2     :     0.062906  d :     0.416009
      dxz     :     0.113031
      dyz     :     0.069457
      dx2y2   :     0.112907
      dxy     :     0.057708
      f0      :     0.005471  f :     0.042452
      f+1     :     0.007050
      f-1     :     0.004830
      f+2     :     0.006144
      f-2     :     0.005872
      f+3     :     0.006092
      f-3     :     0.006993
 61 C s       :     2.757779  s :     2.757779
      pz      :     1.018087  p :     3.028740
      px      :     1.002058
      py      :     1.008596
      dz2     :     0.069906  d :     0.427375
      dxz     :     0.110716
      dyz     :     0.070173
      dx2y2   :     0.094691
      dxy     :     0.081889
      f0      :     0.004830  f :     0.044258
      f+1     :     0.008022
      f-1     :     0.005235
      f+2     :     0.005938
      f-2     :     0.006313
      f+3     :     0.007566
      f-3     :     0.006353
 62 C s       :     2.781134  s :     2.781134
      pz      :     1.005031  p :     3.016819
      px      :     1.004466
      py      :     1.007322
      dz2     :     0.085322  d :     0.394489
      dxz     :     0.089275
      dyz     :     0.058279
      dx2y2   :     0.100040
      dxy     :     0.061573
      f0      :     0.004144  f :     0.039830
      f+1     :     0.006599
      f-1     :     0.005660
      f+2     :     0.005711
      f-2     :     0.005973
      f+3     :     0.003576
      f-3     :     0.008168
 63 C s       :     2.779366  s :     2.779366
      pz      :     1.010459  p :     3.028294
      px      :     1.004520
      py      :     1.013315
      dz2     :     0.069531  d :     0.386284
      dxz     :     0.092694
      dyz     :     0.082233
      dx2y2   :     0.040694
      dxy     :     0.101132
      f0      :     0.008282  f :     0.040079
      f+1     :     0.006345
      f-1     :     0.002708
      f+2     :     0.007283
      f-2     :     0.005705
      f+3     :     0.005449
      f-3     :     0.004308
 64 C s       :     2.778455  s :     2.778455
      pz      :     1.009032  p :     3.025956
      px      :     1.001527
      py      :     1.015397
      dz2     :     0.074052  d :     0.399040
      dxz     :     0.079792
      dyz     :     0.075888
      dx2y2   :     0.084121
      dxy     :     0.085187
      f0      :     0.003556  f :     0.040293
      f+1     :     0.005999
      f-1     :     0.006039
      f+2     :     0.007834
      f-2     :     0.005309
      f+3     :     0.006397
      f-3     :     0.005160
 65 H s       :     0.822122  s :     0.822122
      pz      :     0.023071  p :     0.057533
      px      :     0.022294
      py      :     0.012168
 66 H s       :     0.816273  s :     0.816273
      pz      :     0.014219  p :     0.055590
      px      :     0.012277
      py      :     0.029093
 67 H s       :     0.819667  s :     0.819667
      pz      :     0.027622  p :     0.064854
      px      :     0.021775
      py      :     0.015456
 68 H s       :     0.815163  s :     0.815163
      pz      :     0.012765  p :     0.053639
      px      :     0.013157
      py      :     0.027717
 69 H s       :     0.822699  s :     0.822699
      pz      :     0.029093  p :     0.059856
      px      :     0.013232
      py      :     0.017531
 70 H s       :     0.822653  s :     0.822653
      pz      :     0.011219  p :     0.054662
      px      :     0.011334
      py      :     0.032109
 71 H s       :     0.819326  s :     0.819326
      pz      :     0.017032  p :     0.061583
      px      :     0.020954
      py      :     0.023597
 72 H s       :     0.822948  s :     0.822948
      pz      :     0.016749  p :     0.056609
      px      :     0.016307
      py      :     0.023554
 73 H s       :     0.824831  s :     0.824831
      pz      :     0.015353  p :     0.061337
      px      :     0.016310
      py      :     0.029674
 74 H s       :     0.812878  s :     0.812878
      pz      :     0.024564  p :     0.053946
      px      :     0.011016
      py      :     0.018366
 75 C s       :     2.766599  s :     2.766599
      pz      :     1.015679  p :     3.024459
      px      :     0.995298
      py      :     1.013482
      dz2     :     0.050104  d :     0.395904
      dxz     :     0.085540
      dyz     :     0.073143
      dx2y2   :     0.091325
      dxy     :     0.095792
      f0      :     0.004028  f :     0.042181
      f+1     :     0.004472
      f-1     :     0.005349
      f+2     :     0.005081
      f-2     :     0.005531
      f+3     :     0.010371
      f-3     :     0.007349
 76 C s       :     2.765162  s :     2.765162
      pz      :     1.012934  p :     3.021315
      px      :     1.004997
      py      :     1.003384
      dz2     :     0.049147  d :     0.420833
      dxz     :     0.063483
      dyz     :     0.100428
      dx2y2   :     0.114337
      dxy     :     0.093437
      f0      :     0.004579  f :     0.043775
      f+1     :     0.004317
      f-1     :     0.003322
      f+2     :     0.006366
      f-2     :     0.005891
      f+3     :     0.009119
      f-3     :     0.010182
 77 C s       :     2.756307  s :     2.756307
      pz      :     1.015536  p :     3.028328
      px      :     1.004156
      py      :     1.008636
      dz2     :     0.052149  d :     0.414982
      dxz     :     0.086725
      dyz     :     0.088919
      dx2y2   :     0.094494
      dxy     :     0.092695
      f0      :     0.003547  f :     0.043167
      f+1     :     0.004346
      f-1     :     0.007978
      f+2     :     0.004379
      f-2     :     0.005956
      f+3     :     0.006792
      f-3     :     0.010167
 78 C s       :     2.788226  s :     2.788226
      pz      :     1.006068  p :     3.008667
      px      :     1.011555
      py      :     0.991043
      dz2     :     0.112371  d :     0.392755
      dxz     :     0.067238
      dyz     :     0.031159
      dx2y2   :     0.088794
      dxy     :     0.093193
      f0      :     0.004397  f :     0.039863
      f+1     :     0.005003
      f-1     :     0.002615
      f+2     :     0.007203
      f-2     :     0.007015
      f+3     :     0.006659
      f-3     :     0.006971
 79 C s       :     2.758760  s :     2.758760
      pz      :     1.014871  p :     3.031939
      px      :     1.010564
      py      :     1.006504
      dz2     :     0.045600  d :     0.437073
      dxz     :     0.087425
      dyz     :     0.104296
      dx2y2   :     0.103033
      dxy     :     0.096719
      f0      :     0.002970  f :     0.044883
      f+1     :     0.006188
      f-1     :     0.006667
      f+2     :     0.006000
      f-2     :     0.004936
      f+3     :     0.009864
      f-3     :     0.008257
 80 H s       :     0.819446  s :     0.819446
      pz      :     0.030715  p :     0.062127
      px      :     0.017950
      py      :     0.013462
 81 H s       :     0.813585  s :     0.813585
      pz      :     0.023681  p :     0.057205
      px      :     0.016226
      py      :     0.017298
 82 H s       :     0.820380  s :     0.820380
      pz      :     0.020410  p :     0.057371
      px      :     0.011513
      py      :     0.025448
 83 H s       :     0.819886  s :     0.819886
      pz      :     0.027684  p :     0.054201
      px      :     0.012670
      py      :     0.013847
 84 H s       :     0.818756  s :     0.818756
      pz      :     0.023072  p :     0.062883
      px      :     0.025521
      py      :     0.014290
 85 H s       :     0.813768  s :     0.813768
      pz      :     0.029856  p :     0.066623
      px      :     0.017401
      py      :     0.019366
 86 H s       :     0.825154  s :     0.825154
      pz      :     0.031971  p :     0.053390
      px      :     0.010600
      py      :     0.010819
 87 H s       :     0.822482  s :     0.822482
      pz      :     0.012313  p :     0.054664
      px      :     0.013869
      py      :     0.028482
 88 H s       :     0.819074  s :     0.819074
      pz      :     0.022765  p :     0.057894
      px      :     0.021279
      py      :     0.013849
 89 H s       :     0.820297  s :     0.820297
      pz      :     0.024999  p :     0.058846
      px      :     0.013825
      py      :     0.020023


                      *****************************
                      * 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      6.2056     6.0000    -0.2056     3.8856     3.8856     0.0000
  1 C      6.1763     6.0000    -0.1763     3.8904     3.8904     0.0000
  2 C      6.1475     6.0000    -0.1475     3.8979     3.8979    -0.0000
  3 C      6.1839     6.0000    -0.1839     3.9085     3.9085     0.0000
  4 C      6.1383     6.0000    -0.1383     3.8740     3.8740    -0.0000
  5 H      0.9098     1.0000     0.0902     0.9743     0.9743     0.0000
  6 H      0.9227     1.0000     0.0773     0.9803     0.9803    -0.0000
  7 H      0.9132     1.0000     0.0868     0.9817     0.9817    -0.0000
  8 H      0.8932     1.0000     0.1068     0.9723     0.9723     0.0000
  9 H      0.9038     1.0000     0.0962     0.9739     0.9739    -0.0000
 10 H      0.9215     1.0000     0.0785     0.9790     0.9790     0.0000
 11 H      0.9317     1.0000     0.0683     0.9738     0.9738     0.0000
 12 H      0.9065     1.0000     0.0935     0.9720     0.9720     0.0000
 13 H      0.8988     1.0000     0.1012     0.9700     0.9700    -0.0000
 14 H      0.9428     1.0000     0.0572     0.9774     0.9774     0.0000
 15 C      6.1662     6.0000    -0.1662     3.8821     3.8821    -0.0000
 16 C      6.2067     6.0000    -0.2067     3.8718     3.8718    -0.0000
 17 C      6.1337     6.0000    -0.1337     3.8849     3.8849    -0.0000
 18 C      6.1422     6.0000    -0.1422     3.9180     3.9180     0.0000
 19 C      6.1824     6.0000    -0.1824     3.8997     3.8997    -0.0000
 20 H      0.9196     1.0000     0.0804     0.9796     0.9796    -0.0000
 21 H      0.9029     1.0000     0.0971     0.9723     0.9723    -0.0000
 22 H      0.9276     1.0000     0.0724     0.9825     0.9825    -0.0000
 23 H      0.9086     1.0000     0.0914     0.9708     0.9708     0.0000
 24 H      0.9178     1.0000     0.0822     0.9770     0.9770     0.0000
 25 H      0.9251     1.0000     0.0749     0.9786     0.9786    -0.0000
 26 H      0.9202     1.0000     0.0798     0.9792     0.9792     0.0000
 27 H      0.9165     1.0000     0.0835     0.9801     0.9801     0.0000
 28 H      0.9105     1.0000     0.0895     0.9758     0.9758     0.0000
 29 H      0.9142     1.0000     0.0858     0.9749     0.9749    -0.0000
 30 C      6.1355     6.0000    -0.1355     3.8124     3.8124    -0.0000
 31 C      6.1089     6.0000    -0.1089     3.9205     3.9205    -0.0000
 32 C      6.1787     6.0000    -0.1787     3.9668     3.9668    -0.0000
 33 C      6.0973     6.0000    -0.0973     3.8252     3.8252    -0.0000
 34 C      6.2487     6.0000    -0.2487     3.9106     3.9106    -0.0000
 35 H      0.9135     1.0000     0.0865     0.9726     0.9726    -0.0000
 36 H      0.9468     1.0000     0.0532     0.9992     0.9992    -0.0000
 37 H      0.9465     1.0000     0.0535     0.9911     0.9911     0.0000
 38 H      0.9102     1.0000     0.0898     0.9777     0.9777    -0.0000
 39 H      0.9146     1.0000     0.0854     0.9706     0.9706     0.0000
 40 H      0.9105     1.0000     0.0895     0.9771     0.9771     0.0000
 41 H      0.9082     1.0000     0.0918     0.9757     0.9757    -0.0000
 42 H      0.9581     1.0000     0.0419     1.0065     1.0065    -0.0000
 43 H      0.9228     1.0000     0.0772     0.9731     0.9731    -0.0000
 44 H      0.9144     1.0000     0.0856     0.9688     0.9688    -0.0000
 45 C      6.1038     6.0000    -0.1038     3.8676     3.8676     0.0000
 46 C      6.2121     6.0000    -0.2121     3.8908     3.8908     0.0000
 47 C      6.1090     6.0000    -0.1090     3.9079     3.9079    -0.0000
 48 C      6.1778     6.0000    -0.1778     3.9111     3.9111     0.0000
 49 C      6.2230     6.0000    -0.2230     3.9202     3.9202     0.0000
 50 H      0.9133     1.0000     0.0867     0.9739     0.9739    -0.0000
 51 H      0.9292     1.0000     0.0708     0.9760     0.9760     0.0000
 52 H      0.8972     1.0000     0.1028     0.9685     0.9685     0.0000
 53 H      0.9383     1.0000     0.0617     0.9743     0.9743     0.0000
 54 H      0.9327     1.0000     0.0673     0.9892     0.9892     0.0000
 55 H      0.9102     1.0000     0.0898     0.9780     0.9780     0.0000
 56 H      0.9104     1.0000     0.0896     0.9768     0.9768    -0.0000
 57 H      0.9143     1.0000     0.0857     0.9748     0.9748     0.0000
 58 H      0.9200     1.0000     0.0800     0.9710     0.9710     0.0000
 59 H      0.9106     1.0000     0.0894     0.9735     0.9735     0.0000
 60 C      6.1737     6.0000    -0.1737     3.9043     3.9043     0.0000
 61 C      6.1278     6.0000    -0.1278     3.8658     3.8658    -0.0000
 62 C      6.1864     6.0000    -0.1864     3.9127     3.9127    -0.0000
 63 C      6.1374     6.0000    -0.1374     3.8987     3.8987     0.0000
 64 C      6.1842     6.0000    -0.1842     3.8566     3.8566     0.0000
 65 H      0.9196     1.0000     0.0804     0.9720     0.9720    -0.0000
 66 H      0.9150     1.0000     0.0850     0.9720     0.9720     0.0000
 67 H      0.9160     1.0000     0.0840     0.9791     0.9791     0.0000
 68 H      0.9176     1.0000     0.0824     0.9731     0.9731    -0.0000
 69 H      0.9168     1.0000     0.0832     0.9751     0.9751     0.0000
 70 H      0.9219     1.0000     0.0781     0.9780     0.9780    -0.0000
 71 H      0.9250     1.0000     0.0750     0.9828     0.9828     0.0000
 72 H      0.9090     1.0000     0.0910     0.9710     0.9710     0.0000
 73 H      0.9023     1.0000     0.0977     0.9758     0.9758     0.0000
 74 H      0.9412     1.0000     0.0588     0.9831     0.9831     0.0000
 75 C      6.1257     6.0000    -0.1257     3.8844     3.8844    -0.0000
 76 C      6.2201     6.0000    -0.2201     3.9210     3.9210    -0.0000
 77 C      6.1112     6.0000    -0.1112     3.8881     3.8881    -0.0000
 78 C      6.1673     6.0000    -0.1673     3.9004     3.9004    -0.0000
 79 C      6.1862     6.0000    -0.1862     3.8876     3.8876    -0.0000
 80 H      0.9035     1.0000     0.0965     0.9750     0.9750    -0.0000
 81 H      0.9222     1.0000     0.0778     0.9789     0.9789    -0.0000
 82 H      0.9090     1.0000     0.0910     0.9713     0.9713    -0.0000
 83 H      0.9193     1.0000     0.0807     0.9745     0.9745     0.0000
 84 H      0.9164     1.0000     0.0836     0.9800     0.9800    -0.0000
 85 H      0.9290     1.0000     0.0710     0.9817     0.9817     0.0000
 86 H      0.9218     1.0000     0.0782     0.9762     0.9762    -0.0000
 87 H      0.9160     1.0000     0.0840     0.9770     0.9770    -0.0000
 88 H      0.9164     1.0000     0.0836     0.9732     0.9732    -0.0000
 89 H      0.9357     1.0000     0.0643     0.9772     0.9772    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9614 B(  0-C ,  4-C ) :   0.9756 B(  0-C ,  5-H ) :   0.9927 
B(  0-C ,  6-H ) :   0.9889 B(  1-C ,  2-C ) :   0.9663 B(  1-C ,  7-H ) :   0.9990 
B(  1-C ,  8-H ) :   0.9854 B(  2-C ,  3-C ) :   0.9732 B(  2-C ,  9-H ) :   0.9945 
B(  2-C , 10-H ) :   0.9991 B(  3-C ,  4-C ) :   0.9666 B(  3-C , 11-H ) :   0.9924 
B(  3-C , 12-H ) :   0.9932 B(  4-C , 13-H ) :   0.9799 B(  4-C , 14-H ) :   1.0016 
B( 15-C , 16-C ) :   0.9755 B( 15-C , 19-C ) :   0.9619 B( 15-C , 20-H ) :   0.9958 
B( 15-C , 21-H ) :   0.9817 B( 16-C , 17-C ) :   0.9495 B( 16-C , 22-H ) :   0.9951 
B( 16-C , 23-H ) :   0.9935 B( 17-C , 18-C ) :   0.9766 B( 17-C , 24-H ) :   0.9973 
B( 17-C , 25-H ) :   1.0069 B( 18-C , 19-C ) :   0.9809 B( 18-C , 26-H ) :   0.9936 
B( 18-C , 27-H ) :   0.9957 B( 19-C , 28-H ) :   0.9917 B( 19-C , 29-H ) :   0.9989 
B( 30-C , 31-C ) :   0.9676 B( 30-C , 34-C ) :   0.9463 B( 30-C , 35-H ) :   0.9810 
B( 30-C , 36-H ) :   1.0068 B( 31-C , 32-C ) :   1.0012 B( 31-C , 37-H ) :   1.0010 
B( 31-C , 38-H ) :   0.9843 B( 32-C , 33-C ) :   0.9540 B( 32-C , 39-H ) :   1.0004 
B( 32-C , 40-H ) :   1.0019 B( 33-C , 34-C ) :   0.9592 B( 33-C , 41-H ) :   0.9878 
B( 33-C , 42-H ) :   1.0109 B( 34-C , 43-H ) :   1.0010 B( 34-C , 44-H ) :   0.9945 
B( 45-C , 46-C ) :   0.9670 B( 45-C , 49-C ) :   0.9765 B( 45-C , 50-H ) :   0.9822 
B( 45-C , 51-H ) :   0.9942 B( 46-C , 47-C ) :   0.9661 B( 46-C , 52-H ) :   0.9781 
B( 46-C , 53-H ) :   0.9965 B( 47-C , 48-C ) :   0.9825 B( 47-C , 54-H ) :   0.9881 
B( 47-C , 55-H ) :   0.9906 B( 48-C , 49-C ) :   0.9730 B( 48-C , 56-H ) :   0.9987 
B( 48-C , 57-H ) :   0.9965 B( 49-C , 58-H ) :   1.0007 B( 49-C , 59-H ) :   0.9911 
B( 60-C , 61-C ) :   0.9737 B( 60-C , 64-C ) :   0.9599 B( 60-C , 65-H ) :   0.9914 
B( 60-C , 66-H ) :   0.9849 B( 61-C , 62-C ) :   0.9631 B( 61-C , 67-H ) :   0.9939 
B( 61-C , 68-H ) :   0.9934 B( 62-C , 63-C ) :   0.9881 B( 62-C , 69-H ) :   0.9931 
B( 62-C , 70-H ) :   0.9931 B( 63-C , 64-C ) :   0.9579 B( 63-C , 71-H ) :   0.9967 
B( 63-C , 72-H ) :   0.9852 B( 64-C , 73-H ) :   0.9913 B( 64-C , 74-H ) :   1.0077 
B( 75-C , 76-C ) :   0.9688 B( 75-C , 79-C ) :   0.9710 B( 75-C , 80-H ) :   0.9895 
B( 75-C , 81-H ) :   0.9898 B( 76-C , 77-C ) :   0.9757 B( 76-C , 82-H ) :   0.9940 
B( 76-C , 83-H ) :   0.9950 B( 77-C , 78-C ) :   0.9753 B( 77-C , 84-H ) :   0.9874 
B( 77-C , 85-H ) :   0.9951 B( 78-C , 79-C ) :   0.9697 B( 78-C , 86-H ) :   0.9914 
B( 78-C , 87-H ) :   0.9894 B( 79-C , 88-H ) :   0.9898 B( 79-C , 89-H ) :   0.9953 


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

Total SCF time: 0 days 0 hours 4 min 6 sec 

Total time                  ....     246.377 sec
Sum of individual times     ....     242.047 sec  ( 98.2%)

Fock matrix formation       ....     227.601 sec  ( 92.4%)
  Split-RI-J                ....      21.267 sec  (  9.3% of F)
  Chain of spheres X        ....     205.430 sec  ( 90.3% of F)
Diagonalization             ....       2.104 sec  (  0.9%)
Density matrix formation    ....       0.322 sec  (  0.1%)
Population analysis         ....       0.648 sec  (  0.3%)
Initial guess               ....       2.017 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.689 sec  (  0.7%)
SOSCF solution              ....       2.019 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.124 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.001 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 (    1.816 sec)
  Aux angular momentum 1               ... done (    2.880 sec)
  Aux angular momentum 2               ... done (    2.998 sec)
  Aux angular momentum 3               ... done (    1.963 sec)
  Aux angular momentum 4               ... done (    0.823 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.013 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     1.026 sec

IA-Transformation
Memory available                       ... 4224 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     6.299 sec

  Phase 2 completed in     8.135 sec
RI-Integral transformation completed in    19.157 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 =  1252.470 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.077101653 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                  ...    24053
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4104.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6341e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.4830e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   7.9134e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.5764e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.7747e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   1.2348e-04 (   9.5 sec)
     CP-SCF ITERATION   6:   3.6954e-05 (   9.6 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                  ...   402044
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4467
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 :   -0.213860
   1 C :   -0.183412
   2 C :   -0.155403
   3 C :   -0.191224
   4 C :   -0.146351
   5 H :    0.094347
   6 H :    0.081287
   7 H :    0.090606
   8 H :    0.110569
   9 H :    0.100113
  10 H :    0.082203
  11 H :    0.072053
  12 H :    0.097333
  13 H :    0.105075
  14 H :    0.061067
  15 C :   -0.173280
  16 C :   -0.215000
  17 C :   -0.141435
  18 C :   -0.149700
  19 C :   -0.190070
  20 H :    0.084448
  21 H :    0.100836
  22 H :    0.076395
  23 H :    0.095366
  24 H :    0.085971
  25 H :    0.078692
  26 H :    0.083496
  27 H :    0.087281
  28 H :    0.093136
  29 H :    0.089497
  30 C :   -0.143707
  31 C :   -0.117211
  32 C :   -0.186711
  33 C :   -0.105137
  34 C :   -0.257536
  35 H :    0.090648
  36 H :    0.056722
  37 H :    0.058294
  38 H :    0.094138
  39 H :    0.089328
  40 H :    0.093472
  41 H :    0.095907
  42 H :    0.045924
  43 H :    0.081721
  44 H :    0.089898
  45 C :   -0.112977
  46 C :   -0.219727
  47 C :   -0.116547
  48 C :   -0.185927
  49 C :   -0.229761
  50 H :    0.090761
  51 H :    0.074754
  52 H :    0.106904
  53 H :    0.066014
  54 H :    0.070553
  55 H :    0.094415
  56 H :    0.093500
  57 H :    0.089630
  58 H :    0.083595
  59 H :    0.093177
  60 C :   -0.182884
  61 C :   -0.135694
  62 C :   -0.193992
  63 C :   -0.145560
  64 C :   -0.191221
  65 H :    0.084651
  66 H :    0.089144
  67 H :    0.088325
  68 H :    0.086250
  69 H :    0.087060
  70 H :    0.081912
  71 H :    0.078885
  72 H :    0.094822
  73 H :    0.101877
  74 H :    0.062372
  75 C :   -0.133315
  76 C :   -0.228199
  77 C :   -0.118337
  78 C :   -0.175455
  79 C :   -0.194156
  80 H :    0.100239
  81 H :    0.081809
  82 H :    0.094827
  83 H :    0.084455
  84 H :    0.087484
  85 H :    0.074899
  86 H :    0.081999
  87 H :    0.087868
  88 H :    0.087771
  89 H :    0.068012
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239182
   1 C :   -0.210358
   2 C :   -0.232894
   3 C :   -0.268594
   4 C :   -0.246355
   5 H :    0.114851
   6 H :    0.110905
   7 H :    0.123870
   8 H :    0.111654
   9 H :    0.116725
  10 H :    0.123185
  11 H :    0.117901
  12 H :    0.126666
  13 H :    0.118249
  14 H :    0.130116
  15 C :   -0.238024
  16 C :   -0.243142
  17 C :   -0.248422
  18 C :   -0.226920
  19 C :   -0.234767
  20 H :    0.117125
  21 H :    0.121775
  22 H :    0.121696
  23 H :    0.124320
  24 H :    0.117122
  25 H :    0.115643
  26 H :    0.113246
  27 H :    0.117093
  28 H :    0.123540
  29 H :    0.115472
  30 C :   -0.246002
  31 C :   -0.245137
  32 C :   -0.240093
  33 C :   -0.248694
  34 C :   -0.254239
  35 H :    0.126256
  36 H :    0.121874
  37 H :    0.137659
  38 H :    0.119236
  39 H :    0.128299
  40 H :    0.119125
  41 H :    0.119154
  42 H :    0.131144
  43 H :    0.123406
  44 H :    0.121027
  45 C :   -0.246412
  46 C :   -0.261253
  47 C :   -0.221007
  48 C :   -0.237335
  49 C :   -0.267214
  50 H :    0.125600
  51 H :    0.118272
  52 H :    0.126605
  53 H :    0.127601
  54 H :    0.129500
  55 H :    0.103951
  56 H :    0.123683
  57 H :    0.127154
  58 H :    0.130138
  59 H :    0.120663
  60 C :   -0.259116
  61 C :   -0.261018
  62 C :   -0.236087
  63 C :   -0.237492
  64 C :   -0.247381
  65 H :    0.122027
  66 H :    0.129820
  67 H :    0.117218
  68 H :    0.132747
  69 H :    0.119193
  70 H :    0.124420
  71 H :    0.120802
  72 H :    0.122249
  73 H :    0.115725
  74 H :    0.134754
  75 C :   -0.232635
  76 C :   -0.254494
  77 C :   -0.245541
  78 C :   -0.233825
  79 C :   -0.275502
  80 H :    0.120098
  81 H :    0.130844
  82 H :    0.123923
  83 H :    0.127544
  84 H :    0.120076
  85 H :    0.121192
  86 H :    0.123230
  87 H :    0.124682
  88 H :    0.124724
  89 H :    0.122367

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784166  s :     2.784166
      pz      :     0.994184  p :     3.021820
      px      :     0.997303
      py      :     1.030333
      dz2     :     0.099419  d :     0.392021
      dxz     :     0.069440
      dyz     :     0.071784
      dx2y2   :     0.059203
      dxy     :     0.092174
      f0      :     0.008411  f :     0.041175
      f+1     :     0.009008
      f-1     :     0.005523
      f+2     :     0.004980
      f-2     :     0.003279
      f+3     :     0.004717
      f-3     :     0.005258
  1 C s       :     2.791088  s :     2.791088
      pz      :     0.993383  p :     3.012546
      px      :     0.988329
      py      :     1.030834
      dz2     :     0.058275  d :     0.367582
      dxz     :     0.089349
      dyz     :     0.090883
      dx2y2   :     0.061415
      dxy     :     0.067659
      f0      :     0.007610  f :     0.039143
      f+1     :     0.006678
      f-1     :     0.003657
      f+2     :     0.004906
      f-2     :     0.005581
      f+3     :     0.006712
      f-3     :     0.004000
  2 C s       :     2.768251  s :     2.768251
      pz      :     0.982897  p :     3.004208
      px      :     0.997582
      py      :     1.023729
      dz2     :     0.121501  d :     0.415978
      dxz     :     0.090229
      dyz     :     0.063340
      dx2y2   :     0.052052
      dxy     :     0.088856
      f0      :     0.006897  f :     0.044457
      f+1     :     0.008018
      f-1     :     0.008473
      f+2     :     0.005874
      f-2     :     0.007264
      f+3     :     0.003432
      f-3     :     0.004500
  3 C s       :     2.765965  s :     2.765965
      pz      :     0.987954  p :     3.004021
      px      :     1.005948
      py      :     1.010118
      dz2     :     0.086007  d :     0.449936
      dxz     :     0.105076
      dyz     :     0.097838
      dx2y2   :     0.084034
      dxy     :     0.076980
      f0      :     0.007888  f :     0.048672
      f+1     :     0.008879
      f-1     :     0.005881
      f+2     :     0.006215
      f-2     :     0.007495
      f+3     :     0.007956
      f-3     :     0.004359
  4 C s       :     2.793172  s :     2.793172
      pz      :     0.984850  p :     2.988618
      px      :     0.995970
      py      :     1.007798
      dz2     :     0.099617  d :     0.421449
      dxz     :     0.108351
      dyz     :     0.064238
      dx2y2   :     0.088665
      dxy     :     0.060578
      f0      :     0.006648  f :     0.043116
      f+1     :     0.007630
      f-1     :     0.008328
      f+2     :     0.005323
      f-2     :     0.004310
      f+3     :     0.006961
      f-3     :     0.003915
  5 H s       :     0.815387  s :     0.815387
      pz      :     0.019500  p :     0.069762
      px      :     0.016663
      py      :     0.033599
  6 H s       :     0.814702  s :     0.814702
      pz      :     0.018821  p :     0.074393
      px      :     0.030576
      py      :     0.024996
  7 H s       :     0.808239  s :     0.808239
      pz      :     0.019673  p :     0.067891
      px      :     0.018435
      py      :     0.029783
  8 H s       :     0.815474  s :     0.815474
      pz      :     0.024483  p :     0.072872
      px      :     0.020482
      py      :     0.027907
  9 H s       :     0.813760  s :     0.813760
      pz      :     0.014335  p :     0.069515
      px      :     0.019583
      py      :     0.035597
 10 H s       :     0.809044  s :     0.809044
      pz      :     0.015243  p :     0.067771
      px      :     0.029536
      py      :     0.022992
 11 H s       :     0.816067  s :     0.816067
      pz      :     0.017046  p :     0.066032
      px      :     0.017164
      py      :     0.031821
 12 H s       :     0.812706  s :     0.812706
      pz      :     0.027836  p :     0.060628
      px      :     0.015258
      py      :     0.017534
 13 H s       :     0.820260  s :     0.820260
      pz      :     0.018223  p :     0.061491
      px      :     0.030303
      py      :     0.012965
 14 H s       :     0.809565  s :     0.809565
      pz      :     0.013313  p :     0.060319
      px      :     0.016748
      py      :     0.030259
 15 C s       :     2.782094  s :     2.782094
      pz      :     1.007968  p :     3.016831
      px      :     1.011283
      py      :     0.997580
      dz2     :     0.066781  d :     0.396720
      dxz     :     0.072830
      dyz     :     0.100922
      dx2y2   :     0.105726
      dxy     :     0.050461
      f0      :     0.007424  f :     0.042379
      f+1     :     0.004613
      f-1     :     0.005653
      f+2     :     0.006407
      f-2     :     0.005924
      f+3     :     0.007227
      f-3     :     0.005130
 16 C s       :     2.786944  s :     2.786944
      pz      :     1.003261  p :     3.003870
      px      :     1.013822
      py      :     0.986787
      dz2     :     0.104666  d :     0.408288
      dxz     :     0.043962
      dyz     :     0.069454
      dx2y2   :     0.079559
      dxy     :     0.110647
      f0      :     0.004915  f :     0.044040
      f+1     :     0.003751
      f-1     :     0.006030
      f+2     :     0.007562
      f-2     :     0.007720
      f+3     :     0.006920
      f-3     :     0.007141
 17 C s       :     2.757658  s :     2.757658
      pz      :     1.008683  p :     3.010861
      px      :     1.005485
      py      :     0.996692
      dz2     :     0.068915  d :     0.432694
      dxz     :     0.100553
      dyz     :     0.089538
      dx2y2   :     0.084958
      dxy     :     0.088730
      f0      :     0.005911  f :     0.047209
      f+1     :     0.008234
      f-1     :     0.005868
      f+2     :     0.006345
      f-2     :     0.006310
      f+3     :     0.008298
      f-3     :     0.006243
 18 C s       :     2.769954  s :     2.769954
      pz      :     1.009861  p :     3.007555
      px      :     1.002242
      py      :     0.995453
      dz2     :     0.071298  d :     0.405084
      dxz     :     0.072714
      dyz     :     0.091425
      dx2y2   :     0.081110
      dxy     :     0.088537
      f0      :     0.005003  f :     0.044326
      f+1     :     0.005360
      f-1     :     0.007529
      f+2     :     0.005999
      f-2     :     0.006720
      f+3     :     0.005969
      f-3     :     0.007747
 19 C s       :     2.786466  s :     2.786466
      pz      :     1.007074  p :     3.004752
      px      :     1.002366
      py      :     0.995313
      dz2     :     0.091988  d :     0.402027
      dxz     :     0.091533
      dyz     :     0.057232
      dx2y2   :     0.066187
      dxy     :     0.095088
      f0      :     0.005422  f :     0.041521
      f+1     :     0.007321
      f-1     :     0.004799
      f+2     :     0.005387
      f-2     :     0.006629
      f+3     :     0.007050
      f-3     :     0.004914
 20 H s       :     0.812135  s :     0.812135
      pz      :     0.018265  p :     0.070740
      px      :     0.036200
      py      :     0.016275
 21 H s       :     0.813317  s :     0.813317
      pz      :     0.021225  p :     0.064909
      px      :     0.014500
      py      :     0.029184
 22 H s       :     0.815297  s :     0.815297
      pz      :     0.035668  p :     0.063007
      px      :     0.012756
      py      :     0.014582
 23 H s       :     0.812501  s :     0.812501
      pz      :     0.013880  p :     0.063180
      px      :     0.026755
      py      :     0.022545
 24 H s       :     0.813792  s :     0.813792
      pz      :     0.028962  p :     0.069086
      px      :     0.021418
      py      :     0.018707
 25 H s       :     0.811018  s :     0.811018
      pz      :     0.020835  p :     0.073339
      px      :     0.020328
      py      :     0.032176
 26 H s       :     0.815878  s :     0.815878
      pz      :     0.019801  p :     0.070876
      px      :     0.032897
      py      :     0.018178
 27 H s       :     0.814829  s :     0.814829
      pz      :     0.029781  p :     0.068078
      px      :     0.015863
      py      :     0.022434
 28 H s       :     0.816529  s :     0.816529
      pz      :     0.013874  p :     0.059931
      px      :     0.019304
      py      :     0.026753
 29 H s       :     0.813516  s :     0.813516
      pz      :     0.033882  p :     0.071012
      px      :     0.019394
      py      :     0.017736
 30 C s       :     2.785910  s :     2.785910
      pz      :     1.006909  p :     2.990868
      px      :     0.985208
      py      :     0.998750
      dz2     :     0.082848  d :     0.424273
      dxz     :     0.067151
      dyz     :     0.066900
      dx2y2   :     0.108309
      dxy     :     0.099065
      f0      :     0.006658  f :     0.044952
      f+1     :     0.003169
      f-1     :     0.004042
      f+2     :     0.007340
      f-2     :     0.005541
      f+3     :     0.009420
      f-3     :     0.008781
 31 C s       :     2.764356  s :     2.764356
      pz      :     1.007565  p :     3.005539
      px      :     1.001557
      py      :     0.996417
      dz2     :     0.054280  d :     0.427212
      dxz     :     0.085496
      dyz     :     0.087460
      dx2y2   :     0.100450
      dxy     :     0.099526
      f0      :     0.004988  f :     0.048031
      f+1     :     0.005331
      f-1     :     0.005471
      f+2     :     0.005966
      f-2     :     0.005476
      f+3     :     0.008922
      f-3     :     0.011876
 32 C s       :     2.762400  s :     2.762400
      pz      :     1.011384  p :     2.996650
      px      :     0.993503
      py      :     0.991764
      dz2     :     0.055269  d :     0.433286
      dxz     :     0.086561
      dyz     :     0.079309
      dx2y2   :     0.099944
      dxy     :     0.112203
      f0      :     0.004903  f :     0.047757
      f+1     :     0.005731
      f-1     :     0.004520
      f+2     :     0.005891
      f-2     :     0.006380
      f+3     :     0.008563
      f-3     :     0.011768
 33 C s       :     2.767641  s :     2.767641
      pz      :     1.012444  p :     3.005898
      px      :     0.994972
      py      :     0.998483
      dz2     :     0.068849  d :     0.427657
      dxz     :     0.084895
      dyz     :     0.066485
      dx2y2   :     0.102685
      dxy     :     0.104743
      f0      :     0.007102  f :     0.047498
      f+1     :     0.003823
      f-1     :     0.004311
      f+2     :     0.005826
      f-2     :     0.006550
      f+3     :     0.009958
      f-3     :     0.009928
 34 C s       :     2.774159  s :     2.774159
      pz      :     1.024060  p :     3.011852
      px      :     1.004237
      py      :     0.983554
      dz2     :     0.054540  d :     0.422961
      dxz     :     0.064458
      dyz     :     0.101054
      dx2y2   :     0.101211
      dxy     :     0.101698
      f0      :     0.004368  f :     0.045267
      f+1     :     0.005258
      f-1     :     0.004622
      f+2     :     0.005547
      f-2     :     0.006393
      f+3     :     0.011325
      f-3     :     0.007754
 35 H s       :     0.818875  s :     0.818875
      pz      :     0.017051  p :     0.054869
      px      :     0.025951
      py      :     0.011867
 36 H s       :     0.814135  s :     0.814135
      pz      :     0.036091  p :     0.063991
      px      :     0.014410
      py      :     0.013490
 37 H s       :     0.799571  s :     0.799571
      pz      :     0.029241  p :     0.062770
      px      :     0.015900
      py      :     0.017628
 38 H s       :     0.812102  s :     0.812102
      pz      :     0.031271  p :     0.068662
      px      :     0.018730
      py      :     0.018662
 39 H s       :     0.809219  s :     0.809219
      pz      :     0.030489  p :     0.062482
      px      :     0.016732
      py      :     0.015261
 40 H s       :     0.812471  s :     0.812471
      pz      :     0.026112  p :     0.068404
      px      :     0.018591
      py      :     0.023702
 41 H s       :     0.815311  s :     0.815311
      pz      :     0.022921  p :     0.065536
      px      :     0.026980
      py      :     0.015634
 42 H s       :     0.804008  s :     0.804008
      pz      :     0.035253  p :     0.064848
      px      :     0.015540
      py      :     0.014056
 43 H s       :     0.812656  s :     0.812656
      pz      :     0.022701  p :     0.063939
      px      :     0.013271
      py      :     0.027966
 44 H s       :     0.813596  s :     0.813596
      pz      :     0.031819  p :     0.065378
      px      :     0.014271
      py      :     0.019287
 45 C s       :     2.778649  s :     2.778649
      pz      :     0.991398  p :     2.984160
      px      :     1.001952
      py      :     0.990810
      dz2     :     0.068799  d :     0.436658
      dxz     :     0.094041
      dyz     :     0.106162
      dx2y2   :     0.068291
      dxy     :     0.099365
      f0      :     0.007030  f :     0.046945
      f+1     :     0.006095
      f-1     :     0.006978
      f+2     :     0.006917
      f-2     :     0.006956
      f+3     :     0.005944
      f-3     :     0.007026
 46 C s       :     2.774896  s :     2.774896
      pz      :     1.000786  p :     3.012307
      px      :     1.010113
      py      :     1.001409
      dz2     :     0.059030  d :     0.427726
      dxz     :     0.106737
      dyz     :     0.104064
      dx2y2   :     0.065093
      dxy     :     0.092803
      f0      :     0.006147  f :     0.046324
      f+1     :     0.007664
      f-1     :     0.004858
      f+2     :     0.006340
      f-2     :     0.008948
      f+3     :     0.007409
      f-3     :     0.004958
 47 C s       :     2.767632  s :     2.767632
      pz      :     0.994112  p :     3.010486
      px      :     1.021009
      py      :     0.995365
      dz2     :     0.070927  d :     0.398766
      dxz     :     0.080187
      dyz     :     0.106445
      dx2y2   :     0.097320
      dxy     :     0.043887
      f0      :     0.008301  f :     0.044123
      f+1     :     0.004841
      f-1     :     0.005708
      f+2     :     0.006987
      f-2     :     0.007981
      f+3     :     0.006098
      f-3     :     0.004206
 48 C s       :     2.778294  s :     2.778294
      pz      :     0.988314  p :     2.992893
      px      :     1.009601
      py      :     0.994977
      dz2     :     0.108219  d :     0.420502
      dxz     :     0.049807
      dyz     :     0.079170
      dx2y2   :     0.078261
      dxy     :     0.105046
      f0      :     0.005765  f :     0.045647
      f+1     :     0.005099
      f-1     :     0.006756
      f+2     :     0.005925
      f-2     :     0.007418
      f+3     :     0.006085
      f-3     :     0.008599
 49 C s       :     2.762859  s :     2.762859
      pz      :     1.007923  p :     3.006654
      px      :     1.003234
      py      :     0.995498
      dz2     :     0.071574  d :     0.447579
      dxz     :     0.111459
      dyz     :     0.066668
      dx2y2   :     0.113124
      dxy     :     0.084755
      f0      :     0.005914  f :     0.050122
      f+1     :     0.006754
      f-1     :     0.006876
      f+2     :     0.008109
      f-2     :     0.007308
      f+3     :     0.008714
      f-3     :     0.006447
 50 H s       :     0.815664  s :     0.815664
      pz      :     0.023625  p :     0.058737
      px      :     0.013501
      py      :     0.021611
 51 H s       :     0.815842  s :     0.815842
      pz      :     0.018479  p :     0.065886
      px      :     0.027433
      py      :     0.019975
 52 H s       :     0.811914  s :     0.811914
      pz      :     0.020245  p :     0.061481
      px      :     0.016652
      py      :     0.024584
 53 H s       :     0.804380  s :     0.804380
      pz      :     0.023909  p :     0.068019
      px      :     0.021483
      py      :     0.022627
 54 H s       :     0.804287  s :     0.804287
      pz      :     0.020893  p :     0.066213
      px      :     0.015602
      py      :     0.029718
 55 H s       :     0.815696  s :     0.815696
      pz      :     0.021620  p :     0.080354
      px      :     0.039232
      py      :     0.019501
 56 H s       :     0.814357  s :     0.814357
      pz      :     0.034528  p :     0.061959
      px      :     0.013648
      py      :     0.013784
 57 H s       :     0.811882  s :     0.811882
      pz      :     0.013060  p :     0.060964
      px      :     0.027340
      py      :     0.020563
 58 H s       :     0.804490  s :     0.804490
      pz      :     0.023469  p :     0.065372
      px      :     0.027990
      py      :     0.013913
 59 H s       :     0.815806  s :     0.815806
      pz      :     0.015896  p :     0.063531
      px      :     0.013706
      py      :     0.033929
 60 C s       :     2.764966  s :     2.764966
      pz      :     1.010579  p :     3.004157
      px      :     0.984068
      py      :     1.009510
      dz2     :     0.068071  d :     0.441587
      dxz     :     0.117434
      dyz     :     0.075327
      dx2y2   :     0.118047
      dxy     :     0.062709
      f0      :     0.006231  f :     0.048405
      f+1     :     0.007802
      f-1     :     0.005682
      f+2     :     0.007389
      f-2     :     0.006590
      f+3     :     0.006918
      f-3     :     0.007792
 61 C s       :     2.756020  s :     2.756020
      pz      :     1.009318  p :     3.002203
      px      :     0.992805
      py      :     1.000080
      dz2     :     0.074979  d :     0.452536
      dxz     :     0.115138
      dyz     :     0.075913
      dx2y2   :     0.100036
      dxy     :     0.086470
      f0      :     0.005612  f :     0.050259
      f+1     :     0.008802
      f-1     :     0.006133
      f+2     :     0.007052
      f-2     :     0.007089
      f+3     :     0.008403
      f-3     :     0.007168
 62 C s       :     2.779396  s :     2.779396
      pz      :     0.996703  p :     2.991257
      px      :     0.994473
      py      :     1.000081
      dz2     :     0.090207  d :     0.419843
      dxz     :     0.094335
      dyz     :     0.063820
      dx2y2   :     0.104929
      dxy     :     0.066551
      f0      :     0.004936  f :     0.045591
      f+1     :     0.007468
      f-1     :     0.006478
      f+2     :     0.006613
      f-2     :     0.006714
      f+3     :     0.004407
      f-3     :     0.008976
 63 C s       :     2.777674  s :     2.777674
      pz      :     1.001180  p :     3.002159
      px      :     0.995752
      py      :     1.005227
      dz2     :     0.074149  d :     0.411843
      dxz     :     0.098103
      dyz     :     0.087351
      dx2y2   :     0.046102
      dxy     :     0.106138
      f0      :     0.008969  f :     0.045816
      f+1     :     0.007158
      f-1     :     0.003474
      f+2     :     0.008021
      f-2     :     0.006945
      f+3     :     0.006210
      f-3     :     0.005039
 64 C s       :     2.776711  s :     2.776711
      pz      :     1.000488  p :     2.999627
      px      :     0.991574
      py      :     1.007564
      dz2     :     0.079034  d :     0.424917
      dxz     :     0.085125
      dyz     :     0.081547
      dx2y2   :     0.089202
      dxy     :     0.090008
      f0      :     0.004341  f :     0.046127
      f+1     :     0.006763
      f-1     :     0.006832
      f+2     :     0.008707
      f-2     :     0.006206
      f+3     :     0.007347
      f-3     :     0.005932
 65 H s       :     0.814665  s :     0.814665
      pz      :     0.025230  p :     0.063308
      px      :     0.024483
      py      :     0.013596
 66 H s       :     0.808917  s :     0.808917
      pz      :     0.015774  p :     0.061263
      px      :     0.013686
      py      :     0.031803
 67 H s       :     0.812317  s :     0.812317
      pz      :     0.029909  p :     0.070465
      px      :     0.023704
      py      :     0.016852
 68 H s       :     0.807878  s :     0.807878
      pz      :     0.014330  p :     0.059375
      px      :     0.014731
      py      :     0.030314
 69 H s       :     0.815330  s :     0.815330
      pz      :     0.031680  p :     0.065476
      px      :     0.014632
      py      :     0.019164
 70 H s       :     0.815292  s :     0.815292
      pz      :     0.012630  p :     0.060289
      px      :     0.012716
      py      :     0.034943
 71 H s       :     0.811984  s :     0.811984
      pz      :     0.018612  p :     0.067214
      px      :     0.023001
      py      :     0.025601
 72 H s       :     0.815636  s :     0.815636
      pz      :     0.018423  p :     0.062115
      px      :     0.018035
      py      :     0.025657
 73 H s       :     0.817408  s :     0.817408
      pz      :     0.016802  p :     0.066867
      px      :     0.017939
      py      :     0.032126
 74 H s       :     0.805372  s :     0.805372
      pz      :     0.027133  p :     0.059874
      px      :     0.012482
      py      :     0.020259
 75 C s       :     2.764888  s :     2.764888
      pz      :     1.008126  p :     2.998332
      px      :     0.986333
      py      :     1.003874
      dz2     :     0.055969  d :     0.421398
      dxz     :     0.090397
      dyz     :     0.078203
      dx2y2   :     0.096627
      dxy     :     0.100201
      f0      :     0.004798  f :     0.048018
      f+1     :     0.005417
      f-1     :     0.006133
      f+2     :     0.005932
      f-2     :     0.006253
      f+3     :     0.011130
      f-3     :     0.008355
 76 C s       :     2.763397  s :     2.763397
      pz      :     1.005772  p :     2.995525
      px      :     0.994960
      py      :     0.994792
      dz2     :     0.055039  d :     0.445887
      dxz     :     0.068399
      dyz     :     0.105160
      dx2y2   :     0.118566
      dxy     :     0.098722
      f0      :     0.005335  f :     0.049686
      f+1     :     0.005122
      f-1     :     0.004199
      f+2     :     0.007115
      f-2     :     0.006692
      f+3     :     0.010069
      f-3     :     0.011153
 77 C s       :     2.754496  s :     2.754496
      pz      :     1.007635  p :     3.002019
      px      :     0.995462
      py      :     0.998922
      dz2     :     0.057644  d :     0.439944
      dxz     :     0.091884
      dyz     :     0.093637
      dx2y2   :     0.098649
      dxy     :     0.098131
      f0      :     0.004341  f :     0.049082
      f+1     :     0.005158
      f-1     :     0.008752
      f+2     :     0.005171
      f-2     :     0.006984
      f+3     :     0.007768
      f-3     :     0.010909
 78 C s       :     2.786512  s :     2.786512
      pz      :     0.998689  p :     2.983507
      px      :     1.001721
      py      :     0.983096
      dz2     :     0.116800  d :     0.418188
      dxz     :     0.072467
      dyz     :     0.037215
      dx2y2   :     0.093763
      dxy     :     0.097944
      f0      :     0.005424  f :     0.045619
      f+1     :     0.005763
      f-1     :     0.003339
      f+2     :     0.007948
      f-2     :     0.007765
      f+3     :     0.007616
      f-3     :     0.007762
 79 C s       :     2.756939  s :     2.756939
      pz      :     1.007114  p :     3.005600
      px      :     1.001403
      py      :     0.997083
      dz2     :     0.051257  d :     0.462067
      dxz     :     0.092564
      dyz     :     0.108976
      dx2y2   :     0.108368
      dxy     :     0.100902
      f0      :     0.003758  f :     0.050895
      f+1     :     0.006927
      f-1     :     0.007475
      f+2     :     0.007102
      f-2     :     0.005751
      f+3     :     0.010677
      f-3     :     0.009206
 80 H s       :     0.812226  s :     0.812226
      pz      :     0.033163  p :     0.067676
      px      :     0.019689
      py      :     0.014823
 81 H s       :     0.806331  s :     0.806331
      pz      :     0.025792  p :     0.062825
      px      :     0.017965
      py      :     0.019069
 82 H s       :     0.813107  s :     0.813107
      pz      :     0.022215  p :     0.062969
      px      :     0.012893
      py      :     0.027861
 83 H s       :     0.812603  s :     0.812603
      pz      :     0.030185  p :     0.059853
      px      :     0.014181
      py      :     0.015487
 84 H s       :     0.811512  s :     0.811512
      pz      :     0.024941  p :     0.068411
      px      :     0.027779
      py      :     0.015691
 85 H s       :     0.806510  s :     0.806510
      pz      :     0.032316  p :     0.072297
      px      :     0.018960
      py      :     0.021022
 86 H s       :     0.817786  s :     0.817786
      pz      :     0.034842  p :     0.058984
      px      :     0.011964
      py      :     0.012178
 87 H s       :     0.815128  s :     0.815128
      pz      :     0.013727  p :     0.060190
      px      :     0.015420
      py      :     0.031043
 88 H s       :     0.811710  s :     0.811710
      pz      :     0.024772  p :     0.063567
      px      :     0.023394
      py      :     0.015400
 89 H s       :     0.812952  s :     0.812952
      pz      :     0.027296  p :     0.064682
      px      :     0.015314
      py      :     0.022071


                      *****************************
                      * 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      6.2139     6.0000    -0.2139     4.0033     3.6676     0.3356
  1 C      6.1834     6.0000    -0.1834     4.0020     3.6724     0.3296
  2 C      6.1554     6.0000    -0.1554     4.0068     3.6877     0.3191
  3 C      6.1912     6.0000    -0.1912     4.0167     3.6986     0.3181
  4 C      6.1464     6.0000    -0.1464     3.9856     3.6547     0.3310
  5 H      0.9057     1.0000     0.0943     0.9831     0.9323     0.0508
  6 H      0.9187     1.0000     0.0813     0.9900     0.9395     0.0505
  7 H      0.9094     1.0000     0.0906     0.9910     0.9390     0.0519
  8 H      0.8894     1.0000     0.1106     0.9810     0.9320     0.0489
  9 H      0.8999     1.0000     0.1001     0.9827     0.9333     0.0494
 10 H      0.9178     1.0000     0.0822     0.9888     0.9366     0.0522
 11 H      0.9279     1.0000     0.0721     0.9841     0.9315     0.0526
 12 H      0.9027     1.0000     0.0973     0.9809     0.9285     0.0524
 13 H      0.8949     1.0000     0.1051     0.9790     0.9268     0.0522
 14 H      0.9389     1.0000     0.0611     0.9882     0.9308     0.0574
 15 C      6.1733     6.0000    -0.1733     3.9929     3.6681     0.3248
 16 C      6.2150     6.0000    -0.2150     3.9873     3.6552     0.3321
 17 C      6.1414     6.0000    -0.1414     3.9923     3.6787     0.3137
 18 C      6.1497     6.0000    -0.1497     4.0234     3.7086     0.3147
 19 C      6.1901     6.0000    -0.1901     4.0122     3.6849     0.3273
 20 H      0.9156     1.0000     0.0844     0.9888     0.9381     0.0507
 21 H      0.8992     1.0000     0.1008     0.9815     0.9299     0.0516
 22 H      0.9236     1.0000     0.0764     0.9922     0.9385     0.0537
 23 H      0.9046     1.0000     0.0954     0.9797     0.9276     0.0521
 24 H      0.9140     1.0000     0.0860     0.9866     0.9356     0.0509
 25 H      0.9213     1.0000     0.0787     0.9883     0.9385     0.0498
 26 H      0.9165     1.0000     0.0835     0.9888     0.9393     0.0495
 27 H      0.9127     1.0000     0.0873     0.9893     0.9393     0.0499
 28 H      0.9069     1.0000     0.0931     0.9852     0.9309     0.0543
 29 H      0.9105     1.0000     0.0895     0.9844     0.9334     0.0510
 30 C      6.1437     6.0000    -0.1437     3.9272     3.5936     0.3336
 31 C      6.1172     6.0000    -0.1172     4.0277     3.7077     0.3200
 32 C      6.1867     6.0000    -0.1867     4.0743     3.7573     0.3170
 33 C      6.1051     6.0000    -0.1051     3.9333     3.6121     0.3212
 34 C      6.2575     6.0000    -0.2575     4.0310     3.6931     0.3379
 35 H      0.9094     1.0000     0.0906     0.9818     0.9256     0.0562
 36 H      0.9433     1.0000     0.0567     1.0103     0.9534     0.0569
 37 H      0.9417     1.0000     0.0583     1.0002     0.9468     0.0534
 38 H      0.9059     1.0000     0.0941     0.9865     0.9375     0.0490
 39 H      0.9107     1.0000     0.0893     0.9800     0.9273     0.0527
 40 H      0.9065     1.0000     0.0935     0.9861     0.9363     0.0498
 41 H      0.9041     1.0000     0.0959     0.9845     0.9337     0.0509
 42 H      0.9541     1.0000     0.0459     1.0172     0.9623     0.0550
 43 H      0.9183     1.0000     0.0817     0.9824     0.9282     0.0541
 44 H      0.9101     1.0000     0.0899     0.9779     0.9249     0.0530
 45 C      6.1130     6.0000    -0.1130     3.9767     3.6531     0.3236
 46 C      6.2197     6.0000    -0.2197     4.0080     3.6753     0.3328
 47 C      6.1165     6.0000    -0.1165     4.0144     3.6954     0.3190
 48 C      6.1859     6.0000    -0.1859     4.0232     3.6958     0.3274
 49 C      6.2298     6.0000    -0.2298     4.0294     3.7086     0.3208
 50 H      0.9092     1.0000     0.0908     0.9831     0.9300     0.0532
 51 H      0.9252     1.0000     0.0748     0.9859     0.9334     0.0525
 52 H      0.8931     1.0000     0.1069     0.9776     0.9242     0.0534
 53 H      0.9340     1.0000     0.0660     0.9848     0.9308     0.0540
 54 H      0.9294     1.0000     0.0706     1.0002     0.9460     0.0541
 55 H      0.9056     1.0000     0.0944     0.9863     0.9409     0.0454
 56 H      0.9065     1.0000     0.0935     0.9858     0.9328     0.0530
 57 H      0.9104     1.0000     0.0896     0.9841     0.9305     0.0537
 58 H      0.9164     1.0000     0.0836     0.9809     0.9269     0.0540
 59 H      0.9068     1.0000     0.0932     0.9826     0.9311     0.0515
 60 C      6.1829     6.0000    -0.1829     4.0182     3.6933     0.3249
 61 C      6.1357     6.0000    -0.1357     3.9747     3.6594     0.3153
 62 C      6.1940     6.0000    -0.1940     4.0219     3.6993     0.3226
 63 C      6.1456     6.0000    -0.1456     4.0067     3.6863     0.3204
 64 C      6.1912     6.0000    -0.1912     3.9686     3.6414     0.3272
 65 H      0.9153     1.0000     0.0847     0.9815     0.9283     0.0532
 66 H      0.9109     1.0000     0.0891     0.9814     0.9286     0.0528
 67 H      0.9117     1.0000     0.0883     0.9881     0.9392     0.0489
 68 H      0.9138     1.0000     0.0862     0.9825     0.9282     0.0543
 69 H      0.9129     1.0000     0.0871     0.9846     0.9332     0.0514
 70 H      0.9181     1.0000     0.0819     0.9875     0.9341     0.0534
 71 H      0.9211     1.0000     0.0789     0.9924     0.9412     0.0512
 72 H      0.9052     1.0000     0.0948     0.9800     0.9286     0.0514
 73 H      0.8981     1.0000     0.1019     0.9843     0.9346     0.0497
 74 H      0.9376     1.0000     0.0624     0.9940     0.9360     0.0580
 75 C      6.1333     6.0000    -0.1333     3.9904     3.6759     0.3145
 76 C      6.2282     6.0000    -0.2282     4.0330     3.7119     0.3210
 77 C      6.1183     6.0000    -0.1183     3.9923     3.6829     0.3094
 78 C      6.1755     6.0000    -0.1755     4.0103     3.6846     0.3257
 79 C      6.1942     6.0000    -0.1942     3.9989     3.6794     0.3195
 80 H      0.8998     1.0000     0.1002     0.9841     0.9342     0.0499
 81 H      0.9182     1.0000     0.0818     0.9884     0.9365     0.0519
 82 H      0.9052     1.0000     0.0948     0.9805     0.9289     0.0516
 83 H      0.9155     1.0000     0.0845     0.9840     0.9300     0.0540
 84 H      0.9125     1.0000     0.0875     0.9893     0.9396     0.0497
 85 H      0.9251     1.0000     0.0749     0.9915     0.9421     0.0494
 86 H      0.9180     1.0000     0.0820     0.9858     0.9322     0.0536
 87 H      0.9121     1.0000     0.0879     0.9862     0.9332     0.0530
 88 H      0.9122     1.0000     0.0878     0.9824     0.9303     0.0520
 89 H      0.9320     1.0000     0.0680     0.9879     0.9340     0.0539

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8942 B(  0-C ,  4-C ) :   0.9085 B(  0-C ,  5-H ) :   0.9518 
B(  0-C ,  6-H ) :   0.9493 B(  1-C ,  2-C ) :   0.9004 B(  1-C ,  7-H ) :   0.9572 
B(  1-C ,  8-H ) :   0.9463 B(  2-C ,  3-C ) :   0.9130 B(  2-C ,  9-H ) :   0.9552 
B(  2-C , 10-H ) :   0.9577 B(  3-C ,  4-C ) :   0.9041 B(  3-C , 11-H ) :   0.9515 
B(  3-C , 12-H ) :   0.9512 B(  4-C , 13-H ) :   0.9386 B(  4-C , 14-H ) :   0.9559 
B( 15-C , 16-C ) :   0.9092 B( 15-C , 19-C ) :   0.8994 B( 15-C , 20-H ) :   0.9553 
B( 15-C , 21-H ) :   0.9405 B( 16-C , 17-C ) :   0.8871 B( 16-C , 22-H ) :   0.9521 
B( 16-C , 23-H ) :   0.9512 B( 17-C , 18-C ) :   0.9146 B( 17-C , 24-H ) :   0.9571 
B( 17-C , 25-H ) :   0.9675 B( 18-C , 19-C ) :   0.9154 B( 18-C , 26-H ) :   0.9548 
B( 18-C , 27-H ) :   0.9562 B( 19-C , 28-H ) :   0.9483 B( 19-C , 29-H ) :   0.9585 
B( 30-C , 31-C ) :   0.9036 B( 30-C , 34-C ) :   0.8834 B( 30-C , 35-H ) :   0.9355 
B( 30-C , 36-H ) :   0.9623 B( 31-C , 32-C ) :   0.9395 B( 31-C , 37-H ) :   0.9572 
B( 31-C , 38-H ) :   0.9451 B( 32-C , 33-C ) :   0.8914 B( 32-C , 39-H ) :   0.9581 
B( 32-C , 40-H ) :   0.9622 B( 33-C , 34-C ) :   0.8957 B( 33-C , 41-H ) :   0.9468 
B( 33-C , 42-H ) :   0.9672 B( 34-C , 43-H ) :   0.9566 B( 34-C , 44-H ) :   0.9516 
B( 45-C , 46-C ) :   0.9033 B( 45-C , 49-C ) :   0.9120 B( 45-C , 50-H ) :   0.9399 
B( 45-C , 51-H ) :   0.9529 B( 46-C , 47-C ) :   0.9033 B( 46-C , 52-H ) :   0.9353 
B( 46-C , 53-H ) :   0.9538 B( 47-C , 48-C ) :   0.9155 B( 47-C , 54-H ) :   0.9459 
B( 47-C , 55-H ) :   0.9546 B( 48-C , 49-C ) :   0.9132 B( 48-C , 56-H ) :   0.9559 
B( 48-C , 57-H ) :   0.9534 B( 49-C , 58-H ) :   0.9577 B( 49-C , 59-H ) :   0.9503 
B( 60-C , 61-C ) :   0.9152 B( 60-C , 64-C ) :   0.8964 B( 60-C , 65-H ) :   0.9490 
B( 60-C , 66-H ) :   0.9430 B( 61-C , 62-C ) :   0.9006 B( 61-C , 67-H ) :   0.9555 
B( 61-C , 68-H ) :   0.9496 B( 62-C , 63-C ) :   0.9238 B( 62-C , 69-H ) :   0.9526 
B( 62-C , 70-H ) :   0.9505 B( 63-C , 64-C ) :   0.8947 B( 63-C , 71-H ) :   0.9563 
B( 63-C , 72-H ) :   0.9442 B( 64-C , 73-H ) :   0.9516 B( 64-C , 74-H ) :   0.9612 
B( 75-C , 76-C ) :   0.9057 B( 75-C , 79-C ) :   0.9101 B( 75-C , 80-H ) :   0.9500 
B( 75-C , 81-H ) :   0.9487 B( 76-C , 77-C ) :   0.9177 B( 76-C , 82-H ) :   0.9529 
B( 76-C , 83-H ) :   0.9519 B( 77-C , 78-C ) :   0.9087 B( 77-C , 84-H ) :   0.9486 
B( 77-C , 85-H ) :   0.9566 B( 78-C , 79-C ) :   0.9090 B( 78-C , 86-H ) :   0.9489 
B( 78-C , 87-H ) :   0.9472 B( 79-C , 88-H ) :   0.9484 B( 79-C , 89-H ) :   0.9532 



                *******************************************
                * 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 :   -0.269837
   1 C :   -0.227177
   2 C :   -0.213687
   3 C :   -0.234908
   4 C :   -0.194408
   5 H :    0.123340
   6 H :    0.108731
   7 H :    0.114406
   8 H :    0.132015
   9 H :    0.122473
  10 H :    0.109218
  11 H :    0.098165
  12 H :    0.120695
  13 H :    0.125660
  14 H :    0.089598
  15 C :   -0.228175
  16 C :   -0.260430
  17 C :   -0.201247
  18 C :   -0.206040
  19 C :   -0.236116
  20 H :    0.111779
  21 H :    0.124413
  22 H :    0.106144
  23 H :    0.119783
  24 H :    0.112963
  25 H :    0.106990
  26 H :    0.109275
  27 H :    0.112003
  28 H :    0.117909
  29 H :    0.114841
  30 C :   -0.198136
  31 C :   -0.185374
  32 C :   -0.230303
  33 C :   -0.173251
  34 C :   -0.297390
  35 H :    0.114497
  36 H :    0.083092
  37 H :    0.094359
  38 H :    0.119278
  39 H :    0.113149
  40 H :    0.117482
  41 H :    0.118820
  42 H :    0.086376
  43 H :    0.112508
  44 H :    0.112496
  45 C :   -0.171467
  46 C :   -0.257187
  47 C :   -0.182113
  48 C :   -0.231228
  49 C :   -0.267831
  50 H :    0.113096
  51 H :    0.102344
  52 H :    0.127496
  53 H :    0.094207
  54 H :    0.097146
  55 H :    0.116623
  56 H :    0.117894
  57 H :    0.113261
  58 H :    0.110887
  59 H :    0.116038
  60 C :   -0.235577
  61 C :   -0.192886
  62 C :   -0.231903
  63 C :   -0.197584
  64 C :   -0.234539
  65 H :    0.108886
  66 H :    0.111223
  67 H :    0.112070
  68 H :    0.111166
  69 H :    0.109671
  70 H :    0.105970
  71 H :    0.102831
  72 H :    0.116506
  73 H :    0.122591
  74 H :    0.096928
  75 C :   -0.183627
  76 C :   -0.266284
  77 C :   -0.178027
  78 C :   -0.216949
  79 C :   -0.249345
  80 H :    0.121714
  81 H :    0.104253
  82 H :    0.117197
  83 H :    0.110482
  84 H :    0.111101
  85 H :    0.101423
  86 H :    0.104730
  87 H :    0.111889
  88 H :    0.114996
  89 H :    0.095954
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258287
   1 C :   -0.229144
   2 C :   -0.252471
   3 C :   -0.288409
   4 C :   -0.265184
   5 H :    0.124245
   6 H :    0.119358
   7 H :    0.133385
   8 H :    0.119022
   9 H :    0.125826
  10 H :    0.133072
  11 H :    0.127956
  12 H :    0.137193
  13 H :    0.128581
  14 H :    0.141831
  15 C :   -0.257369
  16 C :   -0.262719
  17 C :   -0.267091
  18 C :   -0.245560
  19 C :   -0.253837
  20 H :    0.126102
  21 H :    0.131000
  22 H :    0.131867
  23 H :    0.134181
  24 H :    0.127013
  25 H :    0.124646
  26 H :    0.122088
  27 H :    0.126479
  28 H :    0.134998
  29 H :    0.124548
  30 C :   -0.266503
  31 C :   -0.264772
  32 C :   -0.259187
  33 C :   -0.268698
  34 C :   -0.273924
  35 H :    0.138455
  36 H :    0.131039
  37 H :    0.148006
  38 H :    0.127812
  39 H :    0.138952
  40 H :    0.128754
  41 H :    0.128319
  42 H :    0.141098
  43 H :    0.133673
  44 H :    0.130475
  45 C :   -0.266235
  46 C :   -0.280330
  47 C :   -0.240828
  48 C :   -0.256996
  49 C :   -0.286870
  50 H :    0.136578
  51 H :    0.127528
  52 H :    0.136399
  53 H :    0.137710
  54 H :    0.138382
  55 H :    0.110879
  56 H :    0.134062
  57 H :    0.138434
  58 H :    0.140793
  59 H :    0.130304
  60 C :   -0.279740
  61 C :   -0.281101
  62 C :   -0.255464
  63 C :   -0.256909
  64 C :   -0.267634
  65 H :    0.131321
  66 H :    0.140462
  67 H :    0.126403
  68 H :    0.142721
  69 H :    0.128662
  70 H :    0.135116
  71 H :    0.130426
  72 H :    0.131850
  73 H :    0.124629
  74 H :    0.146265
  75 C :   -0.252633
  76 C :   -0.274575
  77 C :   -0.264677
  78 C :   -0.253169
  79 C :   -0.295708
  80 H :    0.128473
  81 H :    0.140705
  82 H :    0.133755
  83 H :    0.138819
  84 H :    0.129374
  85 H :    0.129507
  86 H :    0.133688
  87 H :    0.135297
  88 H :    0.135553
  89 H :    0.131957

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790355  s :     2.790355
      pz      :     1.001833  p :     3.045911
      px      :     1.000989
      py      :     1.043089
      dz2     :     0.094543  d :     0.381198
      dxz     :     0.069959
      dyz     :     0.070831
      dx2y2   :     0.057206
      dxy     :     0.088660
      f0      :     0.008239  f :     0.040823
      f+1     :     0.009131
      f-1     :     0.005556
      f+2     :     0.004912
      f-2     :     0.003220
      f+3     :     0.004660
      f-3     :     0.005105
  1 C s       :     2.797593  s :     2.797593
      pz      :     0.998680  p :     3.035936
      px      :     0.994226
      py      :     1.043031
      dz2     :     0.056931  d :     0.356756
      dxz     :     0.087322
      dyz     :     0.087768
      dx2y2   :     0.059238
      dxy     :     0.065497
      f0      :     0.007629  f :     0.038858
      f+1     :     0.006618
      f-1     :     0.003676
      f+2     :     0.004869
      f-2     :     0.005432
      f+3     :     0.006699
      f-3     :     0.003935
  2 C s       :     2.773896  s :     2.773896
      pz      :     0.984648  p :     3.028401
      px      :     1.006739
      py      :     1.037015
      dz2     :     0.118260  d :     0.406012
      dxz     :     0.087815
      dyz     :     0.064452
      dx2y2   :     0.050459
      dxy     :     0.085026
      f0      :     0.006987  f :     0.044161
      f+1     :     0.007821
      f-1     :     0.008369
      f+2     :     0.005992
      f-2     :     0.007305
      f+3     :     0.003371
      f-3     :     0.004316
  3 C s       :     2.771475  s :     2.771475
      pz      :     0.993767  p :     3.029327
      px      :     1.012784
      py      :     1.022776
      dz2     :     0.084448  d :     0.439204
      dxz     :     0.101211
      dyz     :     0.095418
      dx2y2   :     0.083568
      dxy     :     0.074559
      f0      :     0.007854  f :     0.048403
      f+1     :     0.008834
      f-1     :     0.005874
      f+2     :     0.006189
      f-2     :     0.007425
      f+3     :     0.007921
      f-3     :     0.004305
  4 C s       :     2.799502  s :     2.799502
      pz      :     0.984392  p :     3.010756
      px      :     1.004435
      py      :     1.021930
      dz2     :     0.096882  d :     0.412108
      dxz     :     0.106175
      dyz     :     0.065019
      dx2y2   :     0.086541
      dxy     :     0.057491
      f0      :     0.006542  f :     0.042818
      f+1     :     0.007646
      f-1     :     0.008371
      f+2     :     0.005248
      f-2     :     0.004243
      f+3     :     0.006907
      f-3     :     0.003861
  5 H s       :     0.804704  s :     0.804704
      pz      :     0.020148  p :     0.071051
      px      :     0.017233
      py      :     0.033670
  6 H s       :     0.805078  s :     0.805078
      pz      :     0.019340  p :     0.075564
      px      :     0.030701
      py      :     0.025523
  7 H s       :     0.797683  s :     0.797683
      pz      :     0.020213  p :     0.068932
      px      :     0.018759
      py      :     0.029961
  8 H s       :     0.807020  s :     0.807020
      pz      :     0.024832  p :     0.073959
      px      :     0.020961
      py      :     0.028166
  9 H s       :     0.803405  s :     0.803405
      pz      :     0.015025  p :     0.070769
      px      :     0.020063
      py      :     0.035681
 10 H s       :     0.797807  s :     0.797807
      pz      :     0.015843  p :     0.069121
      px      :     0.029801
      py      :     0.023478
 11 H s       :     0.804610  s :     0.804610
      pz      :     0.017561  p :     0.067434
      px      :     0.017770
      py      :     0.032103
 12 H s       :     0.801035  s :     0.801035
      pz      :     0.027869  p :     0.061772
      px      :     0.015908
      py      :     0.017996
 13 H s       :     0.808783  s :     0.808783
      pz      :     0.018641  p :     0.062636
      px      :     0.030429
      py      :     0.013565
 14 H s       :     0.796546  s :     0.796546
      pz      :     0.013823  p :     0.061623
      px      :     0.017204
      py      :     0.030597
 15 C s       :     2.788392  s :     2.788392
      pz      :     1.016732  p :     3.040864
      px      :     1.020585
      py      :     1.003548
      dz2     :     0.067303  d :     0.386031
      dxz     :     0.068893
      dyz     :     0.097819
      dx2y2   :     0.100718
      dxy     :     0.051298
      f0      :     0.007360  f :     0.042082
      f+1     :     0.004574
      f-1     :     0.005705
      f+2     :     0.006132
      f-2     :     0.006029
      f+3     :     0.007142
      f-3     :     0.005140
 16 C s       :     2.793321  s :     2.793321
      pz      :     1.014577  p :     3.027466
      px      :     1.022127
      py      :     0.990762
      dz2     :     0.100539  d :     0.398173
      dxz     :     0.043533
      dyz     :     0.068067
      dx2y2   :     0.078654
      dxy     :     0.107380
      f0      :     0.004687  f :     0.043759
      f+1     :     0.003767
      f-1     :     0.006055
      f+2     :     0.007565
      f-2     :     0.007728
      f+3     :     0.007012
      f-3     :     0.006945
 17 C s       :     2.762975  s :     2.762975
      pz      :     1.016766  p :     3.034323
      px      :     1.012007
      py      :     1.005551
      dz2     :     0.069578  d :     0.422920
      dxz     :     0.096339
      dyz     :     0.086213
      dx2y2   :     0.084748
      dxy     :     0.086042
      f0      :     0.005919  f :     0.046871
      f+1     :     0.008142
      f-1     :     0.005887
      f+2     :     0.006313
      f-2     :     0.006112
      f+3     :     0.008293
      f-3     :     0.006205
 18 C s       :     2.775562  s :     2.775562
      pz      :     1.019425  p :     3.031055
      px      :     1.010318
      py      :     1.001312
      dz2     :     0.070506  d :     0.394855
      dxz     :     0.070399
      dyz     :     0.087531
      dx2y2   :     0.081229
      dxy     :     0.085189
      f0      :     0.005028  f :     0.044088
      f+1     :     0.005377
      f-1     :     0.007377
      f+2     :     0.005960
      f-2     :     0.006608
      f+3     :     0.005932
      f-3     :     0.007806
 19 C s       :     2.792370  s :     2.792370
      pz      :     1.014604  p :     3.028119
      px      :     1.007918
      py      :     1.005597
      dz2     :     0.089749  d :     0.392104
      dxz     :     0.087846
      dyz     :     0.057258
      dx2y2   :     0.066615
      dxy     :     0.090636
      f0      :     0.005456  f :     0.041244
      f+1     :     0.007156
      f-1     :     0.004745
      f+2     :     0.005363
      f-2     :     0.006652
      f+3     :     0.006904
      f-3     :     0.004968
 20 H s       :     0.801896  s :     0.801896
      pz      :     0.018941  p :     0.072002
      px      :     0.036186
      py      :     0.016875
 21 H s       :     0.802939  s :     0.802939
      pz      :     0.021681  p :     0.066061
      px      :     0.015091
      py      :     0.029289
 22 H s       :     0.803988  s :     0.803988
      pz      :     0.035651  p :     0.064144
      px      :     0.013428
      py      :     0.015066
 23 H s       :     0.801474  s :     0.801474
      pz      :     0.014497  p :     0.064345
      px      :     0.027054
      py      :     0.022794
 24 H s       :     0.802455  s :     0.802455
      pz      :     0.029249  p :     0.070532
      px      :     0.022027
      py      :     0.019256
 25 H s       :     0.800527  s :     0.800527
      pz      :     0.021455  p :     0.074827
      px      :     0.020957
      py      :     0.032415
 26 H s       :     0.805741  s :     0.805741
      pz      :     0.020345  p :     0.072170
      px      :     0.033061
      py      :     0.018764
 27 H s       :     0.804127  s :     0.804127
      pz      :     0.030019  p :     0.069395
      px      :     0.016511
      py      :     0.022865
 28 H s       :     0.803945  s :     0.803945
      pz      :     0.014327  p :     0.061057
      px      :     0.019650
      py      :     0.027079
 29 H s       :     0.803245  s :     0.803245
      pz      :     0.033920  p :     0.072207
      px      :     0.019961
      py      :     0.018326
 30 C s       :     2.792884  s :     2.792884
      pz      :     1.020881  p :     3.014232
      px      :     0.994028
      py      :     0.999323
      dz2     :     0.078431  d :     0.414741
      dxz     :     0.064553
      dyz     :     0.067881
      dx2y2   :     0.106323
      dxy     :     0.097554
      f0      :     0.006477  f :     0.044646
      f+1     :     0.003096
      f-1     :     0.004029
      f+2     :     0.007280
      f-2     :     0.005590
      f+3     :     0.009447
      f-3     :     0.008727
 31 C s       :     2.770567  s :     2.770567
      pz      :     1.020877  p :     3.029340
      px      :     1.005994
      py      :     1.002469
      dz2     :     0.050352  d :     0.417110
      dxz     :     0.084983
      dyz     :     0.085228
      dx2y2   :     0.096910
      dxy     :     0.099638
      f0      :     0.005046  f :     0.047755
      f+1     :     0.005146
      f-1     :     0.005239
      f+2     :     0.006099
      f-2     :     0.005362
      f+3     :     0.008856
      f-3     :     0.012006
 32 C s       :     2.768001  s :     2.768001
      pz      :     1.026450  p :     3.019972
      px      :     0.995800
      py      :     0.997722
      dz2     :     0.051595  d :     0.423735
      dxz     :     0.085852
      dyz     :     0.077233
      dx2y2   :     0.097197
      dxy     :     0.111858
      f0      :     0.004919  f :     0.047479
      f+1     :     0.005563
      f-1     :     0.004383
      f+2     :     0.005997
      f-2     :     0.006265
      f+3     :     0.008456
      f-3     :     0.011897
 33 C s       :     2.773950  s :     2.773950
      pz      :     1.026990  p :     3.029608
      px      :     1.002412
      py      :     1.000206
      dz2     :     0.064222  d :     0.417924
      dxz     :     0.082179
      dyz     :     0.067653
      dx2y2   :     0.101799
      dxy     :     0.102071
      f0      :     0.007025  f :     0.047216
      f+1     :     0.003644
      f-1     :     0.004291
      f+2     :     0.005764
      f-2     :     0.006599
      f+3     :     0.009998
      f-3     :     0.009895
 34 C s       :     2.780860  s :     2.780860
      pz      :     1.039339  p :     3.035249
      px      :     1.006222
      py      :     0.989689
      dz2     :     0.051746  d :     0.412870
      dxz     :     0.065149
      dyz     :     0.096629
      dx2y2   :     0.100991
      dxy     :     0.098355
      f0      :     0.004350  f :     0.044945
      f+1     :     0.005217
      f-1     :     0.004413
      f+2     :     0.005436
      f-2     :     0.006446
      f+3     :     0.011467
      f-3     :     0.007615
 35 H s       :     0.805386  s :     0.805386
      pz      :     0.017452  p :     0.056158
      px      :     0.026259
      py      :     0.012447
 36 H s       :     0.803726  s :     0.803726
      pz      :     0.035991  p :     0.065235
      px      :     0.015076
      py      :     0.014168
 37 H s       :     0.787902  s :     0.787902
      pz      :     0.029274  p :     0.064091
      px      :     0.016536
      py      :     0.018282
 38 H s       :     0.802189  s :     0.802189
      pz      :     0.031473  p :     0.069999
      px      :     0.019248
      py      :     0.019277
 39 H s       :     0.797239  s :     0.797239
      pz      :     0.030752  p :     0.063809
      px      :     0.017223
      py      :     0.015834
 40 H s       :     0.801447  s :     0.801447
      pz      :     0.026477  p :     0.069799
      px      :     0.019133
      py      :     0.024189
 41 H s       :     0.804764  s :     0.804764
      pz      :     0.023341  p :     0.066917
      px      :     0.027300
      py      :     0.016276
 42 H s       :     0.792663  s :     0.792663
      pz      :     0.035313  p :     0.066240
      px      :     0.016209
      py      :     0.014719
 43 H s       :     0.800958  s :     0.800958
      pz      :     0.023249  p :     0.065369
      px      :     0.013976
      py      :     0.028144
 44 H s       :     0.802795  s :     0.802795
      pz      :     0.032068  p :     0.066730
      px      :     0.014984
      py      :     0.019678
 45 C s       :     2.785018  s :     2.785018
      pz      :     0.999087  p :     3.007729
      px      :     1.011237
      py      :     0.997405
      dz2     :     0.069973  d :     0.426857
      dxz     :     0.091236
      dyz     :     0.101339
      dx2y2   :     0.069027
      dxy     :     0.095281
      f0      :     0.007030  f :     0.046631
      f+1     :     0.006145
      f-1     :     0.006907
      f+2     :     0.006862
      f-2     :     0.006712
      f+3     :     0.005920
      f-3     :     0.007055
 46 C s       :     2.781518  s :     2.781518
      pz      :     1.008639  p :     3.034759
      px      :     1.016128
      py      :     1.009992
      dz2     :     0.060052  d :     0.418000
      dxz     :     0.102597
      dyz     :     0.100093
      dx2y2   :     0.066475
      dxy     :     0.088783
      f0      :     0.006167  f :     0.046053
      f+1     :     0.007699
      f-1     :     0.004834
      f+2     :     0.006307
      f-2     :     0.008715
      f+3     :     0.007339
      f-3     :     0.004993
 47 C s       :     2.774067  s :     2.774067
      pz      :     1.000975  p :     3.035039
      px      :     1.028073
      py      :     1.005991
      dz2     :     0.071927  d :     0.387896
      dxz     :     0.076783
      dyz     :     0.101621
      dx2y2   :     0.093345
      dxy     :     0.044221
      f0      :     0.008278  f :     0.043826
      f+1     :     0.004829
      f-1     :     0.005694
      f+2     :     0.006714
      f-2     :     0.008086
      f+3     :     0.006020
      f-3     :     0.004204
 48 C s       :     2.784062  s :     2.784062
      pz      :     0.997160  p :     3.016326
      px      :     1.020634
      py      :     0.998531
      dz2     :     0.104400  d :     0.411199
      dxz     :     0.050258
      dyz     :     0.077392
      dx2y2   :     0.078655
      dxy     :     0.100495
      f0      :     0.005646  f :     0.045410
      f+1     :     0.005061
      f-1     :     0.006712
      f+2     :     0.005947
      f-2     :     0.007463
      f+3     :     0.006171
      f-3     :     0.008410
 49 C s       :     2.768245  s :     2.768245
      pz      :     1.018206  p :     3.031106
      px      :     1.009279
      py      :     1.003621
      dz2     :     0.071514  d :     0.437702
      dxz     :     0.106661
      dyz     :     0.065387
      dx2y2   :     0.111972
      dxy     :     0.082168
      f0      :     0.005968  f :     0.049817
      f+1     :     0.006646
      f-1     :     0.006851
      f+2     :     0.008037
      f-2     :     0.007242
      f+3     :     0.008687
      f-3     :     0.006386
 50 H s       :     0.803428  s :     0.803428
      pz      :     0.023931  p :     0.059994
      px      :     0.014184
      py      :     0.021879
 51 H s       :     0.805310  s :     0.805310
      pz      :     0.018971  p :     0.067162
      px      :     0.027830
      py      :     0.020361
 52 H s       :     0.801050  s :     0.801050
      pz      :     0.020482  p :     0.062551
      px      :     0.017137
      py      :     0.024932
 53 H s       :     0.792727  s :     0.792727
      pz      :     0.024422  p :     0.069563
      px      :     0.022065
      py      :     0.023076
 54 H s       :     0.794208  s :     0.794208
      pz      :     0.021246  p :     0.067410
      px      :     0.016130
      py      :     0.030035
 55 H s       :     0.807340  s :     0.807340
      pz      :     0.022291  p :     0.081781
      px      :     0.039156
      py      :     0.020334
 56 H s       :     0.802792  s :     0.802792
      pz      :     0.034501  p :     0.063146
      px      :     0.014261
      py      :     0.014384
 57 H s       :     0.799341  s :     0.799341
      pz      :     0.013636  p :     0.062226
      px      :     0.027685
      py      :     0.020904
 58 H s       :     0.792493  s :     0.792493
      pz      :     0.023983  p :     0.066714
      px      :     0.028157
      py      :     0.014573
 59 H s       :     0.804939  s :     0.804939
      pz      :     0.016490  p :     0.064757
      px      :     0.014365
      py      :     0.033901
 60 C s       :     2.771125  s :     2.771125
      pz      :     1.019425  p :     3.028611
      px      :     0.989990
      py      :     1.019196
      dz2     :     0.069408  d :     0.431842
      dxz     :     0.113892
      dyz     :     0.071535
      dx2y2   :     0.112741
      dxy     :     0.064266
      f0      :     0.006267  f :     0.048162
      f+1     :     0.007764
      f-1     :     0.005688
      f+2     :     0.007102
      f-2     :     0.006611
      f+3     :     0.006910
      f-3     :     0.007820
 61 C s       :     2.761701  s :     2.761701
      pz      :     1.018064  p :     3.026417
      px      :     0.998913
      py      :     1.009440
      dz2     :     0.075612  d :     0.442996
      dxz     :     0.112192
      dyz     :     0.072139
      dx2y2   :     0.096275
      dxy     :     0.086777
      f0      :     0.005668  f :     0.049988
      f+1     :     0.008715
      f-1     :     0.006089
      f+2     :     0.006857
      f-2     :     0.007065
      f+3     :     0.008380
      f-3     :     0.007215
 62 C s       :     2.785201  s :     2.785201
      pz      :     1.005373  p :     3.014760
      px      :     0.995567
      py      :     1.013820
      dz2     :     0.088413  d :     0.410166
      dxz     :     0.092645
      dyz     :     0.061429
      dx2y2   :     0.100191
      dxy     :     0.067489
      f0      :     0.004945  f :     0.045338
      f+1     :     0.007538
      f-1     :     0.006264
      f+2     :     0.006570
      f-2     :     0.006726
      f+3     :     0.004432
      f-3     :     0.008863
 63 C s       :     2.783497  s :     2.783497
      pz      :     1.007644  p :     3.026485
      px      :     1.003534
      py      :     1.015306
      dz2     :     0.074986  d :     0.401370
      dxz     :     0.094496
      dyz     :     0.083545
      dx2y2   :     0.046599
      dxy     :     0.101744
      f0      :     0.008899  f :     0.045558
      f+1     :     0.007152
      f-1     :     0.003533
      f+2     :     0.008123
      f-2     :     0.006680
      f+3     :     0.006160
      f-3     :     0.005011
 64 C s       :     2.782870  s :     2.782870
      pz      :     1.012012  p :     3.023800
      px      :     0.992556
      py      :     1.019232
      dz2     :     0.077938  d :     0.415124
      dxz     :     0.084223
      dyz     :     0.077276
      dx2y2   :     0.086751
      dxy     :     0.088936
      f0      :     0.004326  f :     0.045840
      f+1     :     0.006888
      f-1     :     0.006636
      f+2     :     0.008680
      f-2     :     0.006125
      f+3     :     0.007181
      f-3     :     0.006004
 65 H s       :     0.804053  s :     0.804053
      pz      :     0.025579  p :     0.064625
      px      :     0.024778
      py      :     0.014267
 66 H s       :     0.797002  s :     0.797002
      pz      :     0.016402  p :     0.062536
      px      :     0.014233
      py      :     0.031901
 67 H s       :     0.801612  s :     0.801612
      pz      :     0.030181  p :     0.071985
      px      :     0.024255
      py      :     0.017549
 68 H s       :     0.796642  s :     0.796642
      pz      :     0.015020  p :     0.060636
      px      :     0.015302
      py      :     0.030314
 69 H s       :     0.804632  s :     0.804632
      pz      :     0.031810  p :     0.066706
      px      :     0.015237
      py      :     0.019660
 70 H s       :     0.803352  s :     0.803352
      pz      :     0.013275  p :     0.061532
      px      :     0.013325
      py      :     0.034932
 71 H s       :     0.801125  s :     0.801125
      pz      :     0.019146  p :     0.068449
      px      :     0.023520
      py      :     0.025783
 72 H s       :     0.804905  s :     0.804905
      pz      :     0.018865  p :     0.063245
      px      :     0.018549
      py      :     0.025832
 73 H s       :     0.807262  s :     0.807262
      pz      :     0.017422  p :     0.068109
      px      :     0.018428
      py      :     0.032258
 74 H s       :     0.792492  s :     0.792492
      pz      :     0.027549  p :     0.061244
      px      :     0.013068
      py      :     0.020627
 75 C s       :     2.770772  s :     2.770772
      pz      :     1.020339  p :     3.022403
      px      :     0.993062
      py      :     1.009001
      dz2     :     0.052793  d :     0.411626
      dxz     :     0.088011
      dyz     :     0.077067
      dx2y2   :     0.094097
      dxy     :     0.099659
      f0      :     0.004783  f :     0.047831
      f+1     :     0.005200
      f-1     :     0.006181
      f+2     :     0.005955
      f-2     :     0.006156
      f+3     :     0.011315
      f-3     :     0.008242
 76 C s       :     2.768791  s :     2.768791
      pz      :     1.022048  p :     3.020281
      px      :     0.996537
      py      :     1.001696
      dz2     :     0.051768  d :     0.436029
      dxz     :     0.069027
      dyz     :     0.101059
      dx2y2   :     0.117556
      dxy     :     0.096618
      f0      :     0.005261  f :     0.049473
      f+1     :     0.005102
      f-1     :     0.004086
      f+2     :     0.006986
      f-2     :     0.006717
      f+3     :     0.010098
      f-3     :     0.011224
 77 C s       :     2.759939  s :     2.759939
      pz      :     1.018595  p :     3.025663
      px      :     1.003609
      py      :     1.003460
      dz2     :     0.056191  d :     0.430261
      dxz     :     0.088600
      dyz     :     0.091484
      dx2y2   :     0.098614
      dxy     :     0.095372
      f0      :     0.004328  f :     0.048814
      f+1     :     0.005058
      f-1     :     0.008669
      f+2     :     0.005108
      f-2     :     0.006956
      f+3     :     0.007699
      f-3     :     0.010995
 78 C s       :     2.792612  s :     2.792612
      pz      :     1.011394  p :     3.006322
      px      :     1.003175
      py      :     0.991754
      dz2     :     0.112526  d :     0.408806
      dxz     :     0.072150
      dyz     :     0.035979
      dx2y2   :     0.091728
      dxy     :     0.096423
      f0      :     0.005153  f :     0.045429
      f+1     :     0.005827
      f-1     :     0.003366
      f+2     :     0.007973
      f-2     :     0.007772
      f+3     :     0.007512
      f-3     :     0.007826
 79 C s       :     2.762419  s :     2.762419
      pz      :     1.020458  p :     3.030364
      px      :     1.008426
      py      :     1.001481
      dz2     :     0.050490  d :     0.452345
      dxz     :     0.088695
      dyz     :     0.106243
      dx2y2   :     0.105472
      dxy     :     0.101445
      f0      :     0.003752  f :     0.050580
      f+1     :     0.006836
      f-1     :     0.007381
      f+2     :     0.006977
      f-2     :     0.005700
      f+3     :     0.010715
      f-3     :     0.009218
 80 H s       :     0.802595  s :     0.802595
      pz      :     0.033131  p :     0.068932
      px      :     0.020302
      py      :     0.015499
 81 H s       :     0.795227  s :     0.795227
      pz      :     0.025952  p :     0.064068
      px      :     0.018538
      py      :     0.019578
 82 H s       :     0.802078  s :     0.802078
      pz      :     0.022659  p :     0.064167
      px      :     0.013529
      py      :     0.027979
 83 H s       :     0.800016  s :     0.800016
      pz      :     0.030400  p :     0.061165
      px      :     0.014757
      py      :     0.016008
 84 H s       :     0.800832  s :     0.800832
      pz      :     0.025210  p :     0.069794
      px      :     0.028216
      py      :     0.016368
 85 H s       :     0.796842  s :     0.796842
      pz      :     0.032499  p :     0.073651
      px      :     0.019622
      py      :     0.021531
 86 H s       :     0.806220  s :     0.806220
      pz      :     0.034837  p :     0.060092
      px      :     0.012524
      py      :     0.012731
 87 H s       :     0.803367  s :     0.803367
      pz      :     0.014224  p :     0.061336
      px      :     0.015939
      py      :     0.031174
 88 H s       :     0.799407  s :     0.799407
      pz      :     0.025118  p :     0.065040
      px      :     0.023916
      py      :     0.016006
 89 H s       :     0.801971  s :     0.801971
      pz      :     0.027668  p :     0.066072
      px      :     0.015956
      py      :     0.022447


                      *****************************
                      * 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      6.2698     6.0000    -0.2698     3.9960     3.6649     0.3311
  1 C      6.2272     6.0000    -0.2272     3.9894     3.6641     0.3253
  2 C      6.2137     6.0000    -0.2137     4.0032     3.6879     0.3152
  3 C      6.2349     6.0000    -0.2349     4.0044     3.6906     0.3138
  4 C      6.1944     6.0000    -0.1944     3.9677     3.6409     0.3267
  5 H      0.8767     1.0000     0.1233     0.9726     0.9232     0.0494
  6 H      0.8913     1.0000     0.1087     0.9812     0.9319     0.0493
  7 H      0.8856     1.0000     0.1144     0.9817     0.9309     0.0508
  8 H      0.8680     1.0000     0.1320     0.9780     0.9302     0.0478
  9 H      0.8775     1.0000     0.1225     0.9744     0.9260     0.0484
 10 H      0.8908     1.0000     0.1092     0.9779     0.9269     0.0511
 11 H      0.9018     1.0000     0.0982     0.9740     0.9224     0.0516
 12 H      0.8793     1.0000     0.1207     0.9722     0.9208     0.0514
 13 H      0.8743     1.0000     0.1257     0.9724     0.9212     0.0512
 14 H      0.9104     1.0000     0.0896     0.9783     0.9221     0.0562
 15 C      6.2282     6.0000    -0.2282     3.9924     3.6719     0.3204
 16 C      6.2604     6.0000    -0.2604     3.9735     3.6458     0.3277
 17 C      6.2012     6.0000    -0.2012     3.9756     3.6657     0.3099
 18 C      6.2060     6.0000    -0.2060     4.0068     3.6956     0.3111
 19 C      6.2361     6.0000    -0.2361     3.9982     3.6751     0.3231
 20 H      0.8882     1.0000     0.1118     0.9796     0.9301     0.0495
 21 H      0.8756     1.0000     0.1244     0.9746     0.9241     0.0505
 22 H      0.8939     1.0000     0.1061     0.9819     0.9295     0.0523
 23 H      0.8802     1.0000     0.1198     0.9720     0.9209     0.0511
 24 H      0.8870     1.0000     0.1130     0.9782     0.9284     0.0498
 25 H      0.8930     1.0000     0.1070     0.9783     0.9296     0.0487
 26 H      0.8907     1.0000     0.1093     0.9793     0.9308     0.0485
 27 H      0.8880     1.0000     0.1120     0.9802     0.9313     0.0489
 28 H      0.8821     1.0000     0.1179     0.9761     0.9228     0.0533
 29 H      0.8852     1.0000     0.1148     0.9746     0.9247     0.0499
 30 C      6.1981     6.0000    -0.1981     3.9272     3.5987     0.3285
 31 C      6.1854     6.0000    -0.1854     4.0143     3.6984     0.3159
 32 C      6.2303     6.0000    -0.2303     4.0467     3.7339     0.3128
 33 C      6.1733     6.0000    -0.1733     3.9349     3.6179     0.3171
 34 C      6.2974     6.0000    -0.2974     4.0139     3.6811     0.3328
 35 H      0.8855     1.0000     0.1145     0.9741     0.9191     0.0550
 36 H      0.9169     1.0000     0.0831     1.0037     0.9483     0.0555
 37 H      0.9056     1.0000     0.0944     0.9895     0.9377     0.0518
 38 H      0.8807     1.0000     0.1193     0.9797     0.9319     0.0478
 39 H      0.8869     1.0000     0.1131     0.9728     0.9212     0.0516
 40 H      0.8825     1.0000     0.1175     0.9783     0.9295     0.0487
 41 H      0.8812     1.0000     0.1188     0.9772     0.9275     0.0497
 42 H      0.9136     1.0000     0.0864     0.9998     0.9465     0.0533
 43 H      0.8875     1.0000     0.1125     0.9727     0.9203     0.0524
 44 H      0.8875     1.0000     0.1125     0.9725     0.9207     0.0518
 45 C      6.1715     6.0000    -0.1715     3.9556     3.6359     0.3196
 46 C      6.2572     6.0000    -0.2572     3.9843     3.6566     0.3277
 47 C      6.1821     6.0000    -0.1821     4.0131     3.6983     0.3148
 48 C      6.2312     6.0000    -0.2312     4.0074     3.6843     0.3230
 49 C      6.2678     6.0000    -0.2678     4.0095     3.6934     0.3161
 50 H      0.8869     1.0000     0.1131     0.9763     0.9242     0.0521
 51 H      0.8977     1.0000     0.1023     0.9793     0.9281     0.0513
 52 H      0.8725     1.0000     0.1275     0.9744     0.9222     0.0522
 53 H      0.9058     1.0000     0.0942     0.9736     0.9209     0.0527
 54 H      0.9029     1.0000     0.0971     0.9929     0.9402     0.0527
 55 H      0.8834     1.0000     0.1166     0.9805     0.9362     0.0443
 56 H      0.8821     1.0000     0.1179     0.9786     0.9267     0.0519
 57 H      0.8867     1.0000     0.1133     0.9745     0.9218     0.0527
 58 H      0.8891     1.0000     0.1109     0.9723     0.9196     0.0527
 59 H      0.8840     1.0000     0.1160     0.9745     0.9240     0.0505
 60 C      6.2356     6.0000    -0.2356     4.0116     3.6913     0.3203
 61 C      6.1929     6.0000    -0.1929     3.9756     3.6646     0.3110
 62 C      6.2319     6.0000    -0.2319     3.9915     3.6731     0.3185
 63 C      6.1976     6.0000    -0.1976     3.9954     3.6791     0.3163
 64 C      6.2345     6.0000    -0.2345     3.9529     3.6300     0.3229
 65 H      0.8911     1.0000     0.1089     0.9792     0.9274     0.0518
 66 H      0.8888     1.0000     0.1112     0.9731     0.9213     0.0518
 67 H      0.8879     1.0000     0.1121     0.9791     0.9312     0.0478
 68 H      0.8888     1.0000     0.1112     0.9765     0.9233     0.0532
 69 H      0.8903     1.0000     0.1097     0.9769     0.9265     0.0504
 70 H      0.8940     1.0000     0.1060     0.9799     0.9275     0.0524
 71 H      0.8972     1.0000     0.1028     0.9827     0.9325     0.0502
 72 H      0.8835     1.0000     0.1165     0.9741     0.9236     0.0505
 73 H      0.8774     1.0000     0.1226     0.9767     0.9280     0.0487
 74 H      0.9031     1.0000     0.0969     0.9849     0.9286     0.0563
 75 C      6.1836     6.0000    -0.1836     3.9807     3.6702     0.3105
 76 C      6.2663     6.0000    -0.2663     4.0162     3.6996     0.3166
 77 C      6.1780     6.0000    -0.1780     3.9822     3.6765     0.3056
 78 C      6.2169     6.0000    -0.2169     3.9886     3.6671     0.3215
 79 C      6.2493     6.0000    -0.2493     3.9946     3.6795     0.3151
 80 H      0.8783     1.0000     0.1217     0.9791     0.9303     0.0488
 81 H      0.8957     1.0000     0.1043     0.9803     0.9294     0.0509
 82 H      0.8828     1.0000     0.1172     0.9728     0.9221     0.0506
 83 H      0.8895     1.0000     0.1105     0.9758     0.9230     0.0528
 84 H      0.8889     1.0000     0.1111     0.9809     0.9323     0.0487
 85 H      0.8986     1.0000     0.1014     0.9827     0.9343     0.0484
 86 H      0.8953     1.0000     0.1047     0.9783     0.9256     0.0526
 87 H      0.8881     1.0000     0.1119     0.9783     0.9264     0.0519
 88 H      0.8850     1.0000     0.1150     0.9724     0.9215     0.0509
 89 H      0.9040     1.0000     0.0960     0.9805     0.9279     0.0527

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9007 B(  0-C ,  4-C ) :   0.9148 B(  0-C ,  5-H ) :   0.9372 
B(  0-C ,  6-H ) :   0.9403 B(  1-C ,  2-C ) :   0.9099 B(  1-C ,  7-H ) :   0.9416 
B(  1-C ,  8-H ) :   0.9368 B(  2-C ,  3-C ) :   0.9279 B(  2-C ,  9-H ) :   0.9409 
B(  2-C , 10-H ) :   0.9441 B(  3-C ,  4-C ) :   0.9171 B(  3-C , 11-H ) :   0.9356 
B(  3-C , 12-H ) :   0.9347 B(  4-C , 13-H ) :   0.9245 B(  4-C , 14-H ) :   0.9379 
B( 15-C , 16-C ) :   0.9126 B( 15-C , 19-C ) :   0.9150 B( 15-C , 20-H ) :   0.9424 
B( 15-C , 21-H ) :   0.9298 B( 16-C , 17-C ) :   0.8957 B( 16-C , 22-H ) :   0.9372 
B( 16-C , 23-H ) :   0.9409 B( 17-C , 18-C ) :   0.9219 B( 17-C , 24-H ) :   0.9426 
B( 17-C , 25-H ) :   0.9555 B( 18-C , 19-C ) :   0.9205 B( 18-C , 26-H ) :   0.9432 
B( 18-C , 27-H ) :   0.9431 B( 19-C , 28-H ) :   0.9323 B( 19-C , 29-H ) :   0.9452 
B( 30-C , 31-C ) :   0.9127 B( 30-C , 34-C ) :   0.8983 B( 30-C , 35-H ) :   0.9185 
B( 30-C , 36-H ) :   0.9460 B( 31-C , 32-C ) :   0.9441 B( 31-C , 37-H ) :   0.9422 
B( 31-C , 38-H ) :   0.9328 B( 32-C , 33-C ) :   0.9037 B( 32-C , 39-H ) :   0.9432 
B( 32-C , 40-H ) :   0.9458 B( 33-C , 34-C ) :   0.9078 B( 33-C , 41-H ) :   0.9347 
B( 33-C , 42-H ) :   0.9480 B( 34-C , 43-H ) :   0.9390 B( 34-C , 44-H ) :   0.9320 
B( 45-C , 46-C ) :   0.9082 B( 45-C , 49-C ) :   0.9169 B( 45-C , 50-H ) :   0.9258 
B( 45-C , 51-H ) :   0.9425 B( 46-C , 47-C ) :   0.9144 B( 46-C , 52-H ) :   0.9195 
B( 46-C , 53-H ) :   0.9383 B( 47-C , 48-C ) :   0.9216 B( 47-C , 54-H ) :   0.9330 
B( 47-C , 55-H ) :   0.9455 B( 48-C , 49-C ) :   0.9285 B( 48-C , 56-H ) :   0.9388 
B( 48-C , 57-H ) :   0.9360 B( 49-C , 58-H ) :   0.9397 B( 49-C , 59-H ) :   0.9361 
B( 60-C , 61-C ) :   0.9331 B( 60-C , 64-C ) :   0.9053 B( 60-C , 65-H ) :   0.9343 
B( 60-C , 66-H ) :   0.9260 B( 61-C , 62-C ) :   0.9084 B( 61-C , 67-H ) :   0.9407 
B( 61-C , 68-H ) :   0.9357 B( 62-C , 63-C ) :   0.9283 B( 62-C , 69-H ) :   0.9384 
B( 62-C , 70-H ) :   0.9369 B( 63-C , 64-C ) :   0.9081 B( 63-C , 71-H ) :   0.9412 
B( 63-C , 72-H ) :   0.9338 B( 64-C , 73-H ) :   0.9387 B( 64-C , 74-H ) :   0.9426 
B( 75-C , 76-C ) :   0.9159 B( 75-C , 79-C ) :   0.9220 B( 75-C , 80-H ) :   0.9382 
B( 75-C , 81-H ) :   0.9351 B( 76-C , 77-C ) :   0.9317 B( 76-C , 82-H ) :   0.9378 
B( 76-C , 83-H ) :   0.9358 B( 77-C , 78-C ) :   0.9124 B( 77-C , 84-H ) :   0.9361 
B( 77-C , 85-H ) :   0.9455 B( 78-C , 79-C ) :   0.9223 B( 78-C , 86-H ) :   0.9334 
B( 78-C , 87-H ) :   0.9342 B( 79-C , 88-H ) :   0.9345 B( 79-C , 89-H ) :   0.9393 



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

Total time                : 1817.644 sec
Integral trafo            :   19.165 sec (  1.1%)
FC preparation            :   40.994 sec (  2.3%)
I/O of integrals          :    0.633 sec (  0.0%)
K(i,j) Operators          :  101.140 sec (  5.6%)
T(i,j) pair energies      :    8.865 sec (  0.5%)
V-calculation             :    0.124 sec (  0.0%)
V**(-1/2)                 :    1.001 sec (  0.1%)
Gamma(ia|P)               :   93.061 sec (  5.1%)
Gamma-Trafo               :    6.746 sec (  0.4%)
D(virtual)                :    2.750 sec (  0.2%)
D(internal)               :  288.327 sec ( 15.9%)
W(virtual)                :    5.648 sec (  0.3%)
W(internal)               :  543.041 sec ( 29.9%)
L(virtual)                :   93.576 sec (  5.1%)
L(internal)               :    3.350 sec (  0.2%)
G(D)                      :   23.211 sec (  1.3%)
G(Z)                      :   24.114 sec (  1.3%)
Z-Vector Solution         :   68.125 sec (  3.7%)
3-Index Derivative        :  131.382 sec (  7.2%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   25.288 sec (  1.4%)
Separable Gradient (COSX) :  187.913 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.274415023 Eh
---------------------------------------

The final MP2 gradient
  0:   0.03683902   0.00725221   0.05631327
  1:  -0.05208176  -0.01614000   0.04759957
  2:   0.01299821   0.02989039  -0.03298293
  3:  -0.03143944  -0.02116799   0.01396444
  4:   0.01489528   0.04896955  -0.00502442
  5:   0.00218831   0.01311082  -0.00697803
  6:  -0.01658055  -0.03270071  -0.02031886
  7:   0.01662230  -0.00913763  -0.00683375
  8:   0.01385846   0.01053672  -0.00876363
  9:  -0.00200853  -0.02230605   0.00335743
 10:   0.01266803   0.01271352  -0.00900576
 11:  -0.01223826  -0.01055214   0.00030916
 12:   0.00516416   0.00179781  -0.02106739
 13:   0.01387897  -0.00722881  -0.00761337
 14:  -0.01470319  -0.00621982  -0.00121468
 15:   0.02471095   0.01928196   0.00631587
 16:   0.01059117  -0.02025249  -0.00051331
 17:  -0.00339613  -0.01621114  -0.01298972
 18:  -0.03980200  -0.01169350  -0.02000366
 19:   0.02720333  -0.00269038   0.00162648
 20:  -0.01808563  -0.01218946   0.01557659
 21:   0.00035252   0.00715847  -0.00546854
 22:   0.00355402   0.01116976   0.00763916
 23:  -0.00276056  -0.01693524  -0.00241456
 24:   0.02144890  -0.00088010  -0.01265568
 25:  -0.01249687   0.03249776   0.02298512
 26:   0.02336596  -0.01386659  -0.01095896
 27:  -0.00046201   0.00541820   0.01536429
 28:  -0.01390277   0.00882057  -0.02035788
 29:  -0.01886846   0.01020777   0.01597232
 30:   0.02527045  -0.02002062  -0.01051289
 31:   0.00120446  -0.01304356   0.03181153
 32:  -0.01734740  -0.00901456   0.02377897
 33:   0.00903078  -0.00947264  -0.02715436
 34:   0.01620218  -0.01185691   0.00795817
 35:  -0.02808615   0.00548066   0.01788081
 36:  -0.00455779  -0.00569269  -0.00935392
 37:  -0.00720109   0.00933565  -0.01564895
 38:   0.00419265   0.00782981  -0.01446735
 39:   0.01100006   0.00486986  -0.00039129
 40:  -0.00256634   0.01413038  -0.01393025
 41:  -0.00297959   0.00162891   0.00310595
 42:  -0.00816898   0.00259409   0.00599367
 43:   0.00400339   0.01498836   0.00532980
 44:  -0.00062812   0.01069517  -0.00646884
 45:  -0.00146082   0.00635447  -0.01975461
 46:  -0.00327406  -0.02054260  -0.01810132
 47:   0.08637323  -0.02261217   0.05208801
 48:  -0.02907251  -0.00495283   0.01550072
 49:   0.04719543  -0.00820609  -0.01219879
 50:   0.00098016   0.01847198   0.01331008
 51:   0.01288879  -0.00285005  -0.00175503
 52:  -0.00806258  -0.00951713   0.02295599
 53:  -0.01128296  -0.00158070  -0.01653601
 54:  -0.01144367   0.00427562  -0.00539647
 55:  -0.06611785   0.01431402  -0.02613558
 56:   0.00109013   0.00686931  -0.01323145
 57:   0.00402047   0.01461830  -0.00478288
 58:  -0.01190155  -0.00379567   0.01849781
 59:  -0.01081962   0.00716473  -0.00297052
 60:  -0.00878725   0.03530460   0.01712466
 61:  -0.00957780  -0.04253582   0.00356576
 62:  -0.00759513  -0.01441957   0.00414689
 63:   0.01892127   0.00272367  -0.01579001
 64:   0.00528540  -0.05074219   0.04284335
 65:  -0.00814162  -0.00006097  -0.00108194
 66:   0.00562131  -0.01269377  -0.00782437
 67:   0.01881155   0.00881087  -0.02244550
 68:   0.00134533   0.02380397   0.00698341
 69:  -0.00598746   0.00132219  -0.00300274
 70:  -0.00704856   0.01542845  -0.00177459
 71:  -0.01580053  -0.00388881  -0.00829880
 72:   0.00273571   0.00887750  -0.00668061
 73:   0.00459891   0.01000091  -0.00185887
 74:   0.00636880   0.01894084  -0.00838582
 75:   0.00973122   0.00890920  -0.02221748
 76:  -0.01197953   0.03679773   0.02508902
 77:  -0.01457201  -0.03779305  -0.04323761
 78:   0.02137810   0.01041956  -0.00393272
 79:  -0.01303780  -0.03257455  -0.00564334
 80:  -0.00908317   0.01198516   0.00955761
 81:  -0.00768535   0.00169464   0.01131982
 82:   0.00251747  -0.00913299  -0.00698849
 83:  -0.01192172  -0.00756721  -0.00694622
 84:   0.02018574   0.01040485  -0.00446162
 85:   0.01974040  -0.01191255   0.03160043
 86:   0.00124486  -0.00339732   0.01989138
 87:  -0.00607774   0.01366793  -0.01065737
 88:  -0.00544816   0.00901893  -0.00066760
 89:   0.00452997  -0.00104357   0.00857781

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.296609
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.274415023334
-------------------------   --------------------


                            ***************************************
                            *     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  = (33.226602, 37.637789 39.513928)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07236      -0.79010       0.61198
Nuclear contribution   :     -0.08033       0.69087      -0.60250
                        -----------------------------------------
Total Dipole Moment    :     -0.00797      -0.09923       0.00948
                        -----------------------------------------
Magnitude (a.u.)       :      0.10000
Magnitude (Debye)      :      0.25417



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003802     0.002330     0.001631 
Rotational constants in MHz :   113.988743    69.846607    48.887684 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.057494     0.058865     0.056822 
x,y,z [Debye]:     0.146138     0.149623     0.144429 

 

                         *** 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  = (33.226602, 37.637789 39.513928)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07151      -0.78908       0.61000
Nuclear contribution   :     -0.08033       0.69087      -0.60250
                        -----------------------------------------
Total Dipole Moment    :     -0.00883      -0.09820       0.00749
                        -----------------------------------------
Magnitude (a.u.)       :      0.09888
Magnitude (Debye)      :      0.25134



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003802     0.002330     0.001631 
Rotational constants in MHz :   113.988743    69.846607    48.887684 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.058343     0.056721     0.056187 
x,y,z [Debye]:     0.148296     0.144172     0.142817 

 

                           *** 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  = (33.226602, 37.637789 39.513928)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05338      -0.75451       0.57586
Nuclear contribution   :     -0.08033       0.69087      -0.60250
                        -----------------------------------------
Total Dipole Moment    :     -0.02695      -0.06364      -0.02664
                        -----------------------------------------
Magnitude (a.u.)       :      0.07407
Magnitude (Debye)      :      0.18826



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003802     0.002330     0.001631 
Rotational constants in MHz :   113.988743    69.846607    48.887684 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.065874     0.011575     0.031821 
x,y,z [Debye]:     0.167438     0.029421     0.080883 

 

Timings for individual modules:

Sum of individual times         ...     2079.164 sec (=  34.653 min)
GTO integral calculation        ...        7.844 sec (=   0.131 min)   0.4 %
SCF iterations                  ...      249.977 sec (=   4.166 min)  12.0 %
MP2 module                      ...     1821.343 sec (=  30.356 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 45 seconds 667 msec
