
                                 *****************
                                 * 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  19.31  12.16  16.38  #1
| 14>   C  18.57  12.9  17.55  #2
| 15>   C  19.12  14.35  17.66  #3
| 16>   C  19.93  14.59  16.37  #4
| 17>   C  20.04  13.2  15.58  #5
| 18>   H  18.59  11.6  15.72  #6
| 19>   H  20.07  11.48  16.77  #7
| 20>   H  18.76  12.32  18.42  #8
| 21>   H  17.55  12.9  17.27  #9
| 22>   H  19.79  14.34  18.51  #10
| 23>   H  18.37  15.15  17.61  #11
| 24>   H  20.94  15.02  16.53  #12
| 25>   H  19.49  15.31  15.67  #13
| 26>   H  21.08  12.95  15.41  #14
| 27>   H  19.43  13.29  14.67  #15
| 28>   C  20.13  20.49  17.73  #16
| 29>   C  18.74  19.77  17.71  #17
| 30>   C  18.88  18.65  16.75  #18
| 31>   C  20.26  18.7  16.05  #19
| 32>   C  21.06  19.86  16.68  #20
| 33>   H  20.54  20.32  18.72  #21
| 34>   H  19.9  21.56  17.69  #22
| 35>   H  18.14  20.61  17.31  #23
| 36>   H  18.57  19.47  18.74  #24
| 37>   H  18.08  18.68  16.01  #25
| 38>   H  18.65  17.68  17.15  #26
| 39>   H  20.24  18.79  14.98  #27
| 40>   H  20.8  17.74  16.24  #28
| 41>   H  21.39  20.49  15.86  #29
| 42>   H  21.95  19.38  17.13  #30
| 43>   C  13.6  15.57  15.78  #31
| 44>   C  13.98  16.69  14.69  #32
| 45>   C  15.38  16.98  14.87  #33
| 46>   C  15.96  15.78  15.63  #34
| 47>   C  14.82  14.71  15.85  #35
| 48>   H  12.82  14.9  15.39  #36
| 49>   H  13.26  15.93  16.75  #37
| 50>   H  13.41  17.49  15  #38
| 51>   H  13.69  16.55  13.7  #39
| 52>   H  15.57  17.88  15.42  #40
| 53>   H  15.93  17.07  13.97  #41
| 54>   H  16.31  16.1  16.64  #42
| 55>   H  16.89  15.33  15.13  #43
| 56>   H  14.8  14.39  16.86  #44
| 57>   H  15.01  13.94  15.14  #45
| 58>   C  22.37  16.99  19.93  #46
| 59>   C  23.07  16.35  21.16  #47
| 60>   C  22.08  16.32  22.21  #48
| 61>   C  20.77  16.99  21.78  #49
| 62>   C  21.01  17.56  20.3  #50
| 63>   H  22.21  16.27  19.11  #51
| 64>   H  23  17.79  19.44  #52
| 65>   H  23.9  16.96  21.54  #53
| 66>   H  23.47  15.35  20.92  #54
| 67>   H  22.42  16.84  23.15  #55
| 68>   H  22.01  15.33  22.62  #56
| 69>   H  20.55  17.79  22.52  #57
| 70>   H  19.92  16.31  21.8  #58
| 71>   H  21.13  18.64  20.25  #59
| 72>   H  20.27  17.29  19.64  #60
| 73>   C  17.91  15.44  12.42  #61
| 74>   C  17.62  15.74  10.93  #62
| 75>   C  18.63  16.83  10.59  #63
| 76>   C  19.13  17.53  11.9  #64
| 77>   C  18.77  16.55  13.05  #65
| 78>   H  18.48  14.53  12.56  #66
| 79>   H  17.01  15.17  13.01  #67
| 80>   H  16.58  16.12  10.77  #68
| 81>   H  17.86  15.01  10.2  #69
| 82>   H  18.12  17.49  9.86  #70
| 83>   H  19.43  16.46  9.98  #71
| 84>   H  18.66  18.53  11.9  #72
| 85>   H  20.23  17.69  11.8  #73
| 86>   H  18.16  17.1  13.84  #74
| 87>   H  19.75  16.18  13.54  #75
| 88>   C  23.7  22.99  14.33  #76
| 89>   C  22.42  23.61  14.98  #77
| 90>   C  22.85  24.31  16.24  #78
| 91>   C  24.44  24.05  16.39  #79
| 92>   C  25  23.16  15.24  #80
| 93>   H  24  23.21  13.3  #81
| 94>   H  23.47  21.9  14.17  #82
| 95>   H  21.8  22.75  15.17  #83
| 96>   H  21.85  24.16  14.29  #84
| 97>   H  22.3  23.79  16.99  #85
| 98>   H  22.49  25.36  16.32  #86
| 99>   H  24.63  23.6  17.39  #87
|100>   H  24.98  25.03  16.48  #88
|101>   H  25.44  22.22  15.62  #89
|102>   H  25.75  23.74  14.65  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.310000   12.160000   16.380000
  C     18.570000   12.900000   17.550000
  C     19.120000   14.350000   17.660000
  C     19.930000   14.590000   16.370000
  C     20.040000   13.200000   15.580000
  H     18.590000   11.600000   15.720000
  H     20.070000   11.480000   16.770000
  H     18.760000   12.320000   18.420000
  H     17.550000   12.900000   17.270000
  H     19.790000   14.340000   18.510000
  H     18.370000   15.150000   17.610000
  H     20.940000   15.020000   16.530000
  H     19.490000   15.310000   15.670000
  H     21.080000   12.950000   15.410000
  H     19.430000   13.290000   14.670000
  C     20.130000   20.490000   17.730000
  C     18.740000   19.770000   17.710000
  C     18.880000   18.650000   16.750000
  C     20.260000   18.700000   16.050000
  C     21.060000   19.860000   16.680000
  H     20.540000   20.320000   18.720000
  H     19.900000   21.560000   17.690000
  H     18.140000   20.610000   17.310000
  H     18.570000   19.470000   18.740000
  H     18.080000   18.680000   16.010000
  H     18.650000   17.680000   17.150000
  H     20.240000   18.790000   14.980000
  H     20.800000   17.740000   16.240000
  H     21.390000   20.490000   15.860000
  H     21.950000   19.380000   17.130000
  C     13.600000   15.570000   15.780000
  C     13.980000   16.690000   14.690000
  C     15.380000   16.980000   14.870000
  C     15.960000   15.780000   15.630000
  C     14.820000   14.710000   15.850000
  H     12.820000   14.900000   15.390000
  H     13.260000   15.930000   16.750000
  H     13.410000   17.490000   15.000000
  H     13.690000   16.550000   13.700000
  H     15.570000   17.880000   15.420000
  H     15.930000   17.070000   13.970000
  H     16.310000   16.100000   16.640000
  H     16.890000   15.330000   15.130000
  H     14.800000   14.390000   16.860000
  H     15.010000   13.940000   15.140000
  C     22.370000   16.990000   19.930000
  C     23.070000   16.350000   21.160000
  C     22.080000   16.320000   22.210000
  C     20.770000   16.990000   21.780000
  C     21.010000   17.560000   20.300000
  H     22.210000   16.270000   19.110000
  H     23.000000   17.790000   19.440000
  H     23.900000   16.960000   21.540000
  H     23.470000   15.350000   20.920000
  H     22.420000   16.840000   23.150000
  H     22.010000   15.330000   22.620000
  H     20.550000   17.790000   22.520000
  H     19.920000   16.310000   21.800000
  H     21.130000   18.640000   20.250000
  H     20.270000   17.290000   19.640000
  C     17.910000   15.440000   12.420000
  C     17.620000   15.740000   10.930000
  C     18.630000   16.830000   10.590000
  C     19.130000   17.530000   11.900000
  C     18.770000   16.550000   13.050000
  H     18.480000   14.530000   12.560000
  H     17.010000   15.170000   13.010000
  H     16.580000   16.120000   10.770000
  H     17.860000   15.010000   10.200000
  H     18.120000   17.490000    9.860000
  H     19.430000   16.460000    9.980000
  H     18.660000   18.530000   11.900000
  H     20.230000   17.690000   11.800000
  H     18.160000   17.100000   13.840000
  H     19.750000   16.180000   13.540000
  C     23.700000   22.990000   14.330000
  C     22.420000   23.610000   14.980000
  C     22.850000   24.310000   16.240000
  C     24.440000   24.050000   16.390000
  C     25.000000   23.160000   15.240000
  H     24.000000   23.210000   13.300000
  H     23.470000   21.900000   14.170000
  H     21.800000   22.750000   15.170000
  H     21.850000   24.160000   14.290000
  H     22.300000   23.790000   16.990000
  H     22.490000   25.360000   16.320000
  H     24.630000   23.600000   17.390000
  H     24.980000   25.030000   16.480000
  H     25.440000   22.220000   15.620000
  H     25.750000   23.740000   14.650000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.490612   22.979070   30.953714
   1 C     6.0000    0    12.011   35.092214   24.377467   33.164694
   2 C     6.0000    0    12.011   36.131564   27.117570   33.372564
   3 C     6.0000    0    12.011   37.662242   27.571104   30.934817
   4 C     6.0000    0    12.011   37.870112   24.944385   29.441933
   5 H     1.0000    0     1.008   35.130009   21.920823   29.706495
   6 H     1.0000    0     1.008   37.926804   21.694056   31.690707
   7 H     1.0000    0     1.008   35.451262   23.281426   34.808755
   8 H     1.0000    0     1.008   33.164694   24.377467   32.635570
   9 H     1.0000    0     1.008   37.397680   27.098673   34.978831
  10 H     1.0000    0     1.008   34.714269   28.629351   33.278077
  11 H     1.0000    0     1.008   39.570865   28.383687   31.237173
  12 H     1.0000    0     1.008   36.830762   28.931707   29.612009
  13 H     1.0000    0     1.008   39.835427   24.471953   29.120680
  14 H     1.0000    0     1.008   36.717379   25.114460   27.722282
  15 C     6.0000    0    12.011   38.040187   38.720488   33.504844
  16 C     6.0000    0    12.011   35.413468   37.359886   33.467050
  17 C     6.0000    0    12.011   35.678029   35.243392   31.652913
  18 C     6.0000    0    12.011   38.285851   35.337879   30.330104
  19 C     6.0000    0    12.011   39.797632   37.529961   31.520632
  20 H     1.0000    0     1.008   38.814975   38.399235   35.375673
  21 H     1.0000    0     1.008   37.605550   40.742495   33.429255
  22 H     1.0000    0     1.008   34.279632   38.947256   32.711159
  23 H     1.0000    0     1.008   35.092214   36.792968   35.413468
  24 H     1.0000    0     1.008   34.166249   35.300084   30.254515
  25 H     1.0000    0     1.008   35.243392   33.410358   32.408803
  26 H     1.0000    0     1.008   38.248057   35.507954   28.308097
  27 H     1.0000    0     1.008   39.306304   33.523742   30.689152
  28 H     1.0000    0     1.008   40.421242   38.720488   29.971056
  29 H     1.0000    0     1.008   41.479489   36.622892   32.371009
  30 C     6.0000    0    12.011   25.700275   29.423036   29.819878
  31 C     6.0000    0    12.011   26.418371   31.539529   27.760077
  32 C     6.0000    0    12.011   29.063988   32.087550   28.100228
  33 C     6.0000    0    12.011   30.160029   29.819878   29.536419
  34 C     6.0000    0    12.011   28.005741   27.797871   29.952159
  35 H     1.0000    0     1.008   24.226289   28.156919   29.082885
  36 H     1.0000    0     1.008   25.057769   30.103337   31.652913
  37 H     1.0000    0     1.008   25.341227   33.051310   28.345892
  38 H     1.0000    0     1.008   25.870351   31.274968   25.889248
  39 H     1.0000    0     1.008   29.423036   33.788303   29.139577
  40 H     1.0000    0     1.008   30.103337   32.257625   26.399474
  41 H     1.0000    0     1.008   30.821433   30.424591   31.445043
  42 H     1.0000    0     1.008   31.917474   28.969502   28.591556
  43 H     1.0000    0     1.008   27.967947   27.193159   31.860783
  44 H     1.0000    0     1.008   28.364789   26.342782   28.610454
  45 C     6.0000    0    12.011   42.273174   32.106447   37.662242
  46 C     6.0000    0    12.011   43.595982   30.897022   39.986605
  47 C     6.0000    0    12.011   41.725153   30.840331   41.970817
  48 C     6.0000    0    12.011   39.249612   32.106447   41.158235
  49 C     6.0000    0    12.011   39.703146   33.183591   38.361441
  50 H     1.0000    0     1.008   41.970817   30.745844   36.112666
  51 H     1.0000    0     1.008   43.463701   33.618228   36.736276
  52 H     1.0000    0     1.008   45.164455   32.049755   40.704701
  53 H     1.0000    0     1.008   44.351872   29.007296   39.533071
  54 H     1.0000    0     1.008   42.367660   31.822988   43.747160
  55 H     1.0000    0     1.008   41.592872   28.969502   42.745605
  56 H     1.0000    0     1.008   38.833872   33.618228   42.556633
  57 H     1.0000    0     1.008   37.643345   30.821433   41.196030
  58 H     1.0000    0     1.008   39.929913   35.224495   38.266954
  59 H     1.0000    0     1.008   38.304749   32.673365   37.114221
  60 C     6.0000    0    12.011   33.844995   29.177372   23.470399
  61 C     6.0000    0    12.011   33.296974   29.744289   20.654707
  62 C     6.0000    0    12.011   35.205598   31.804091   20.012200
  63 C     6.0000    0    12.011   36.150461   33.126899   22.487741
  64 C     6.0000    0    12.011   35.470160   31.274968   24.660926
  65 H     1.0000    0     1.008   34.922139   27.457721   23.734960
  66 H     1.0000    0     1.008   32.144242   28.667145   24.585337
  67 H     1.0000    0     1.008   31.331659   30.462385   20.352350
  68 H     1.0000    0     1.008   33.750509   28.364789   19.275207
  69 H     1.0000    0     1.008   34.241838   33.051310   18.632700
  70 H     1.0000    0     1.008   36.717379   31.104892   18.859467
  71 H     1.0000    0     1.008   35.262290   35.016625   22.487741
  72 H     1.0000    0     1.008   38.229160   33.429255   22.298768
  73 H     1.0000    0     1.008   34.317427   32.314317   26.153810
  74 H     1.0000    0     1.008   37.322091   30.575769   25.586892
  75 C     6.0000    0    12.011   44.786509   43.444804   27.079775
  76 C     6.0000    0    12.011   42.367660   44.616434   28.308097
  77 C     6.0000    0    12.011   43.180242   45.939242   30.689152
  78 C     6.0000    0    12.011   46.184907   45.447914   30.972611
  79 C     6.0000    0    12.011   47.243153   43.766057   28.799426
  80 H     1.0000    0     1.008   45.353427   43.860544   25.133358
  81 H     1.0000    0     1.008   44.351872   41.385002   26.777419
  82 H     1.0000    0     1.008   41.196030   42.991270   28.667145
  83 H     1.0000    0     1.008   41.290516   45.655783   27.004186
  84 H     1.0000    0     1.008   42.140893   44.956585   32.106447
  85 H     1.0000    0     1.008   42.499941   47.923455   30.840331
  86 H     1.0000    0     1.008   46.543955   44.597537   32.862337
  87 H     1.0000    0     1.008   47.205359   47.299845   31.142687
  88 H     1.0000    0     1.008   48.074633   41.989715   29.517522
  89 H     1.0000    0     1.008   48.660448   44.862098   27.684488

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.569745202254     0.00000000     0.00000000
 C      2   1   0     1.554702543897   109.00385359     0.00000000
 C      3   2   1     1.542011673108   105.77128073    13.08016743
 C      1   2   3     1.501499250749   107.44508197   346.72694094
 H      1   2   3     1.125877435603   111.71156734   225.91494575
 H      1   2   3     1.091833320613   110.82439565   102.65301062
 H      2   1   3     1.062732327541   105.58155986   238.54117738
 H      2   1   3     1.057733425774   104.90942430   119.05044489
 H      3   2   1     1.082358535791   105.42248474   257.15884773
 H      3   2   1     1.097724920005   115.77088267   125.14310866
 H      4   3   2     1.109324118551   114.70370354   228.42059307
 H      4   3   2     1.096357605893   115.18423731   110.83022793
 H      5   1   2     1.083051245325   112.99206919   129.73451215
 H      5   1   2     1.099227001124   103.17894611   254.48386488
 C     13   4   3     5.611203079554   109.03095312    73.54772501
 C     16  13   4     1.565535052306    57.95918534   252.91321851
 C     17  16  13     1.481755715359   105.78409815   343.11453485
 C     18  17  16     1.548192494492   110.65497747   354.60169482
 C     16  13   4     1.537628043449    55.94779469    97.83536107
 H     16  13   4     1.084942394784   103.50023054   353.48852089
 H     16  13   4     1.095171219490   149.83401449   190.35034746
 H     17  16  13     1.107068200248    97.86620627   226.44447862
 H     17  16  13     1.086185987757   104.70676488   104.84014556
 H     18  17  16     1.090183470797   110.46516812   232.20963696
 H     18  17  16     1.074150827398   114.90266447   123.84612388
 H     19  18  17     1.073964617667   115.88574821   239.56921105
 H     19  18  17     1.117720895394   109.02877105   122.07233858
 H     20  16  13     1.085449215763   117.51291342   138.67103271
 H     20  16  13     1.106797181059   112.73097728   265.72304406
 C      9   2   1     4.995147645466   147.30097638   249.13721866
 C     31   9   2     1.608384282440   112.80119487    41.22736172
 C     32  31   9     1.441006592629   106.56033617   336.18992865
 C     33  32  31     1.534275073121   105.76809983    19.69765643
 C     31   9   2     1.494289128649    14.71133789    95.94785983
 H     31   9   2     1.099727238910   109.93764170   165.15039267
 H     31   9   2     1.089082182390    99.08400236   277.27816762
 H     32  31   9     1.030048542545   101.89571154   220.77853205
 H     32  31   9     1.041057155011   119.01271958   107.62528283
 H     33  32  31     1.071727577326   113.91269807   259.25699536
 H     33  32  31     1.058583959826   114.56258962   137.19971194
 H     34  33  32     1.115795680221   110.03857332   244.97698995
 H     34  33  32     1.147780466814   113.40064564   128.18122981
 H     35  31  37     1.059669759878   101.71462771    20.92242119
 H     35  31  37     1.064471699953   122.05928546   150.47472782
 C     30  20  16     3.705199049984   132.69871467    48.94122108
 C     46  30  20     1.553222456701   156.24960272   215.03665631
 C     47  46  30     1.443433406846   105.99278048   127.03584203
 C     48  47  46     1.532938354925   111.89977702   356.35555425
 C     46  30  20     1.520328911782    80.83225053   338.47144373
 H     46  30  20     1.102905254317    80.95552054    87.69270715
 H     46  30  20     1.130044246921    43.85213267   206.91414038
 H     47  46  30     1.097907099895   112.69696828    11.33621956
 H     47  46  30     1.103449137931   111.37978504   250.10572430
 H     48  47  46     1.126765281680   112.97362380   235.68522814
 H     48  47  46     1.073824939178   109.97524135   128.20246488
 H     49  48  47     1.111755368775   107.27176697   236.09580885
 H     49  48  47     1.088714838697   112.89546463   119.17864006
 H     50  46  30     1.087795936745   105.21039496   310.67059530
 H     50  46  30     1.027667261325   112.91336691    68.35221544
 C     43  34  33     2.897688734147   132.66722916   338.77686981
 C     61  43  34     1.547320264199   147.34871400   342.82531933
 C     62  61  43     1.524401521909   103.25190842   121.69937571
 C     63  62  61     1.567194946393   110.14048798   339.69235534
 C     61  43  34     1.539025665803    80.86518561    97.85962544
 H     61  43  34     1.082866566111    91.86100056   202.76823006
 H     61  43  34     1.109504393862    37.61781129   304.88036019
 H     62  61  43     1.118749301676   112.19762697     3.36409408
 H     62  61  43     1.059905656179   119.16012866   232.40440510
 H     63  62  61     1.108422302194   105.53351988   214.32620102
 H     63  62  61     1.071914175669   111.99933769   106.43375631
 H     64  63  62     1.104943437466   105.57670430   252.44095430
 H     64  63  62     1.116064514264   107.67313378   138.59745531
 H     65  61  43     1.139605194793   109.43563193   325.31408099
 H     65  61  43     1.156460116044   114.59626022    87.18837715
 C     29  20  16     3.731889601797   152.46379127    85.83956880
 C     76  29  20     1.563745503591    65.70199151   265.62828768
 C     77  76  29     1.504160895649   107.38005727   107.95892350
 C     78  77  76     1.618085288234   106.48640442   357.56898701
 C     79  78  77     1.558268269586   112.11677699   358.72705816
 H     76  29  20     1.095125563577   133.60972622   153.20556385
 H     76  29  20     1.125433249909    44.19059260   111.65893912
 H     77  76  29     1.077079384261   103.17532030   348.53791451
 H     77  76  29     1.050476082545   112.25386396   238.55938833
 H     78  77  76     1.065551500398   102.41210142   240.61101253
 H     78  77  76     1.112879148875   114.00537597   128.88065224
 H     79  78  77     1.112924076476   108.42271192   234.85972945
 H     79  78  77     1.122541758689   109.86797807   124.78757973
 H     80  79  78     1.105260150372   112.02935730   240.83555121
 H     80  79  78     1.116691542011   109.55034277   117.38417122

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.966388532297     0.00000000     0.00000000
 C      2   1   0     2.937962027676   109.00385359     0.00000000
 C      3   2   1     2.913979757483   105.77128073    13.08016743
 C      1   2   3     2.837422374204   107.44508197   346.72694094
 H      1   2   3     2.127600013651   111.71156734   225.91494575
 H      1   2   3     2.063265959848   110.82439565   102.65301062
 H      2   1   3     2.008273052717   105.58155986   238.54117738
 H      2   1   3     1.998826497408   104.90942430   119.05044489
 H      3   2   1     2.045361211357   105.42248474   257.15884773
 H      3   2   1     2.074399469190   115.77088267   125.14310866
 H      4   3   2     2.096318777816   114.70370354   228.42059307
 H      4   3   2     2.071815619980   115.18423731   110.83022793
 H      5   1   2     2.046670242667   112.99206919   129.73451215
 H      5   1   2     2.077237991136   103.17894611   254.48386488
 C     13   4   3    10.603637102173   109.03095312    73.54772501
 C     16  13   4     2.958432501913    57.95918534   252.91321851
 C     17  16  13     2.800112499402   105.78409815   343.11453485
 C     18  17  16     2.925659817181   110.65497747   354.60169482
 C     16  13   4     2.905695897955    55.94779469    97.83536107
 H     16  13   4     2.050243997223   103.50023054   353.48852089
 H     16  13   4     2.069573674589   149.83401449   190.35034746
 H     17  16  13     2.092055710042    97.86620627   226.44447862
 H     17  16  13     2.052594047364   104.70676488   104.84014556
 H     18  17  16     2.060148195535   110.46516812   232.20963696
 H     18  17  16     2.029850890307   114.90266447   123.84612388
 H     19  18  17     2.029499004912   115.88574821   239.56921105
 H     19  18  17     2.112186386456   109.02877105   122.07233858
 H     20  16  13     2.051201750071   117.51291342   138.67103271
 H     20  16  13     2.091543557997   112.73097728   265.72304406
 C      9   2   1     9.439461048431   147.30097638   249.13721866
 C     31   9   2     3.039405811915   112.80119487    41.22736172
 C     32  31   9     2.723107817244   106.56033617   336.18992865
 C     33  32  31     2.899359702300   105.76809983    19.69765643
 C     31   9   2     2.823797218043    14.71133789    95.94785983
 H     31   9   2     2.078183303553   109.93764170   165.15039267
 H     31   9   2     2.058067062051    99.08400236   277.27816762
 H     32  31   9     1.946509650056   101.89571154   220.77853205
 H     32  31   9     1.967312912730   119.01271958   107.62528283
 H     33  32  31     2.025271611316   113.91269807   259.25699536
 H     33  32  31     2.000433773832   114.56258962   137.19971194
 H     34  33  32     2.108548257030   110.03857332   244.97698995
 H     34  33  32     2.168990744143   113.40064564   128.18122981
 H     35  31  37     2.002485638568   101.71462771    20.92242119
 H     35  31  37     2.011559990220   122.05928546   150.47472782
 C     30  20  16     7.001811476134   132.69871467    48.94122108
 C     46  30  20     2.935165068221   156.24960272   215.03665631
 C     47  46  30     2.727693831492   105.99278048   127.03584203
 C     48  47  46     2.896833670992   111.89977702   356.35555425
 C     46  30  20     2.873005276750    80.83225053   338.47144373
 H     46  30  20     2.084188882322    80.95552054    87.69270715
 H     46  30  20     2.135474145895    43.85213267   206.91414038
 H     47  46  30     2.074743739289   112.69696828    11.33621956
 H     47  46  30     2.085216673401   111.37978504   250.10572430
 H     48  47  46     2.129277799586   112.97362380   235.68522814
 H     48  47  46     2.029235050821   109.97524135   128.20246488
 H     49  48  47     2.100913174901   107.27176697   236.09580885
 H     49  48  47     2.057372883074   112.89546463   119.17864006
 H     50  46  30     2.055636410041   105.21039496   310.67059530
 H     50  46  30     1.942009680702   112.91336691    68.35221544
 C     43  34  33     5.475838128886   132.66722916   338.77686981
 C     61  43  34     2.924011540802   147.34871400   342.82531933
 C     62  61  43     2.880701394542   103.25190842   121.69937571
 C     63  62  61     2.961569247148   110.14048798   339.69235534
 C     61  43  34     2.908337021443    80.86518561    97.85962544
 H     61  43  34     2.046321249529    91.86100056   202.76823006
 H     61  43  34     2.096659448782    37.61781129   304.88036019
 H     62  61  43     2.114129792683   112.19762697     3.36409408
 H     62  61  43     2.002931417972   119.16012866   232.40440510
 H     63  62  61     2.094614591876   105.53351988   214.32620102
 H     63  62  61     2.025624231082   111.99933769   106.43375631
 H     64  63  62     2.088040490285   105.57670430   252.44095430
 H     64  63  62     2.109056279747   107.67313378   138.59745531
 H     65  61  43     2.153541718953   109.43563193   325.31408099
 H     65  61  43     2.185392904126   114.59626022    87.18837715
 C     29  20  16     7.052249309425   152.46379127    85.83956880
 C     76  29  20     2.955050744937    65.70199151   265.62828768
 C     77  76  29     2.842452154131   107.38005727   107.95892350
 C     78  77  76     3.057738056090   106.48640442   357.56898701
 C     79  78  77     2.944700272698   112.11677699   358.72705816
 H     76  29  20     2.069487397417   133.60972622   153.20556385
 H     76  29  20     2.126760624336    44.19059260   111.65893912
 H     77  76  29     2.035385060746   103.17532030   348.53791451
 H     77  76  29     1.985112106245   112.25386396   238.55938833
 H     78  77  76     2.013600517341   102.41210142   240.61101253
 H     78  77  76     2.103036811524   114.00537597   128.88065224
 H     79  78  77     2.103121712387   108.42271192   234.85972945
 H     79  78  77     2.121296497812   109.86797807   124.78757973
 H     80  79  78     2.088638990939   112.02935730   240.83555121
 H     80  79  78     2.110241190468   109.55034277   117.38417122

---------------------
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             ...     81359
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    147868
          la=0 lb=0:  28533 shell pairs
          la=1 lb=0:  25658 shell pairs
          la=1 lb=1:   5837 shell pairs
          la=2 lb=0:   9416 shell pairs
          la=2 lb=1:   4194 shell pairs
          la=2 lb=2:    784 shell pairs
          la=3 lb=0:   4275 shell pairs
          la=3 lb=1:   1874 shell pairs
          la=3 lb=2:    646 shell pairs
          la=3 lb=3:    142 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2938.660334034663 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2938.6603340347 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.773e-05
Time for diagonalization                   ...    0.288 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.224 sec
Total time needed                          ...    0.523 sec

Time for model grid setup =    0.852 sec

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

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

Total number of grid points                  ...    46791
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95229
Total number of batches                      ...     1533
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205332
Total number of batches                      ...     3255
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2281
UseSFitting                                  ... on

Time for X-Grid setup             =    4.299 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3909279073   0.000000000000 0.03334638  0.00042172  0.2197653 0.7000
  1  -1170.0292697368  -0.638341829464 0.02583423  0.00033811  0.1634575 0.7000
                               ***Turning on DIIS***
  2  -1170.4059978397  -0.376728102880 0.01906497  0.00022604  0.1210654 0.7000
  3  -1174.7414478987  -4.335450059053 0.04791881  0.00049412  0.0891729 0.0000
  4  -1170.9585377495   3.782910149249 0.00473633  0.00008880  0.0084178 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  -1171.20438190  -0.2458441468  0.001094  0.001094  0.002189  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17694031   0.0274415857  0.000444  0.000554  0.002301  0.000035
  7  -1171.17706912  -0.0001288097  0.000113  0.000256  0.000973  0.000014
  8  -1171.17708899  -0.0000198745  0.000049  0.000037  0.000243  0.000004
  9  -1171.17709022  -0.0000012226  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                            =   -177.517010135 Eh
New exchange energy                            =   -177.517007231 Eh
Exchange energy change after final integration =      0.000002904 Eh
Total energy after final integration           =  -1171.177087268 Eh
Final COS-X integration done in                =    44.304 sec

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

Total Energy       :        -1171.17708727 Eh          -31869.34875 eV

Components:
Nuclear Repulsion  :         2938.66033403 Eh           79965.01303 eV
Electronic Energy  :        -4109.83742130 Eh         -111834.36178 eV
One Electron Energy:        -7430.16177331 Eh         -202184.98074 eV
Two Electron Energy:         3320.32435201 Eh           90350.61895 eV
Max COSX asymmetry :            0.00000643 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2341.75161219 Eh          -63722.30095 eV
Kinetic Energy     :         1170.57452492 Eh           31852.95220 eV
Virial Ratio       :            2.00051476


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

  Last Energy change         ...    4.5377e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.6637e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0187e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4496e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1114e-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     -11.227462      -305.5148 
   1   2.0000     -11.223133      -305.3970 
   2   2.0000     -11.222190      -305.3713 
   3   2.0000     -11.218300      -305.2655 
   4   2.0000     -11.216529      -305.2173 
   5   2.0000     -11.214967      -305.1748 
   6   2.0000     -11.213787      -305.1427 
   7   2.0000     -11.213674      -305.1396 
   8   2.0000     -11.213585      -305.1372 
   9   2.0000     -11.212876      -305.1179 
  10   2.0000     -11.212776      -305.1151 
  11   2.0000     -11.212313      -305.1025 
  12   2.0000     -11.211529      -305.0812 
  13   2.0000     -11.210074      -305.0416 
  14   2.0000     -11.210003      -305.0397 
  15   2.0000     -11.208096      -304.9878 
  16   2.0000     -11.206757      -304.9514 
  17   2.0000     -11.206752      -304.9512 
  18   2.0000     -11.206636      -304.9481 
  19   2.0000     -11.206186      -304.9358 
  20   2.0000     -11.205901      -304.9281 
  21   2.0000     -11.205588      -304.9196 
  22   2.0000     -11.205187      -304.9087 
  23   2.0000     -11.203782      -304.8704 
  24   2.0000     -11.203650      -304.8668 
  25   2.0000     -11.201641      -304.8121 
  26   2.0000     -11.201279      -304.8023 
  27   2.0000     -11.200895      -304.7919 
  28   2.0000     -11.194439      -304.6162 
  29   2.0000     -11.192647      -304.5674 
  30   2.0000      -1.120534       -30.4913 
  31   2.0000      -1.113116       -30.2894 
  32   2.0000      -1.107788       -30.1444 
  33   2.0000      -1.103985       -30.0410 
  34   2.0000      -1.099798       -29.9270 
  35   2.0000      -1.091091       -29.6901 
  36   2.0000      -0.987080       -26.8598 
  37   2.0000      -0.978303       -26.6210 
  38   2.0000      -0.967172       -26.3181 
  39   2.0000      -0.965919       -26.2840 
  40   2.0000      -0.965065       -26.2608 
  41   2.0000      -0.963665       -26.2227 
  42   2.0000      -0.955173       -25.9916 
  43   2.0000      -0.952076       -25.9073 
  44   2.0000      -0.948211       -25.8021 
  45   2.0000      -0.948082       -25.7986 
  46   2.0000      -0.944415       -25.6988 
  47   2.0000      -0.939143       -25.5554 
  48   2.0000      -0.785347       -21.3704 
  49   2.0000      -0.780738       -21.2450 
  50   2.0000      -0.774130       -21.0651 
  51   2.0000      -0.773491       -21.0478 
  52   2.0000      -0.770637       -20.9701 
  53   2.0000      -0.769747       -20.9459 
  54   2.0000      -0.766408       -20.8550 
  55   2.0000      -0.764809       -20.8115 
  56   2.0000      -0.763445       -20.7744 
  57   2.0000      -0.762431       -20.7468 
  58   2.0000      -0.759088       -20.6558 
  59   2.0000      -0.754315       -20.5260 
  60   2.0000      -0.663133       -18.0448 
  61   2.0000      -0.662837       -18.0367 
  62   2.0000      -0.657974       -17.9044 
  63   2.0000      -0.655392       -17.8341 
  64   2.0000      -0.650921       -17.7125 
  65   2.0000      -0.645435       -17.5632 
  66   2.0000      -0.642561       -17.4850 
  67   2.0000      -0.640617       -17.4321 
  68   2.0000      -0.637660       -17.3516 
  69   2.0000      -0.633169       -17.2294 
  70   2.0000      -0.632432       -17.2094 
  71   2.0000      -0.620973       -16.8975 
  72   2.0000      -0.599487       -16.3129 
  73   2.0000      -0.588394       -16.0110 
  74   2.0000      -0.580103       -15.7854 
  75   2.0000      -0.578819       -15.7505 
  76   2.0000      -0.572195       -15.5702 
  77   2.0000      -0.571782       -15.5590 
  78   2.0000      -0.568332       -15.4651 
  79   2.0000      -0.567572       -15.4444 
  80   2.0000      -0.558708       -15.2032 
  81   2.0000      -0.557061       -15.1584 
  82   2.0000      -0.556064       -15.1313 
  83   2.0000      -0.546166       -14.8619 
  84   2.0000      -0.497651       -13.5418 
  85   2.0000      -0.491430       -13.3725 
  86   2.0000      -0.489039       -13.3074 
  87   2.0000      -0.488234       -13.2855 
  88   2.0000      -0.487922       -13.2770 
  89   2.0000      -0.487371       -13.2621 
  90   2.0000      -0.486280       -13.2324 
  91   2.0000      -0.481263       -13.0958 
  92   2.0000      -0.478404       -13.0180 
  93   2.0000      -0.474046       -12.8994 
  94   2.0000      -0.473082       -12.8732 
  95   2.0000      -0.470318       -12.7980 
  96   2.0000      -0.469750       -12.7826 
  97   2.0000      -0.466976       -12.7071 
  98   2.0000      -0.463843       -12.6218 
  99   2.0000      -0.463057       -12.6004 
 100   2.0000      -0.461768       -12.5653 
 101   2.0000      -0.460339       -12.5265 
 102   2.0000      -0.456370       -12.4184 
 103   2.0000      -0.453939       -12.3523 
 104   2.0000      -0.452782       -12.3208 
 105   2.0000      -0.451180       -12.2772 
 106   2.0000      -0.449539       -12.2326 
 107   2.0000      -0.446278       -12.1439 
 108   2.0000      -0.446112       -12.1393 
 109   2.0000      -0.440929       -11.9983 
 110   2.0000      -0.439104       -11.9486 
 111   2.0000      -0.436901       -11.8887 
 112   2.0000      -0.436475       -11.8771 
 113   2.0000      -0.435243       -11.8436 
 114   2.0000      -0.434187       -11.8148 
 115   2.0000      -0.432549       -11.7702 
 116   2.0000      -0.431702       -11.7472 
 117   2.0000      -0.428475       -11.6594 
 118   2.0000      -0.424800       -11.5594 
 119   2.0000      -0.423432       -11.5222 
 120   0.0000       0.111586         3.0364 
 121   0.0000       0.121294         3.3006 
 122   0.0000       0.123611         3.3636 
 123   0.0000       0.133614         3.6358 
 124   0.0000       0.135994         3.7006 
 125   0.0000       0.141665         3.8549 
 126   0.0000       0.151345         4.1183 
 127   0.0000       0.153150         4.1674 
 128   0.0000       0.155733         4.2377 
 129   0.0000       0.157213         4.2780 
 130   0.0000       0.163333         4.4445 
 131   0.0000       0.167489         4.5576 
 132   0.0000       0.169451         4.6110 
 133   0.0000       0.172780         4.7016 
 134   0.0000       0.173028         4.7083 
 135   0.0000       0.175671         4.7803 
 136   0.0000       0.182035         4.9534 
 137   0.0000       0.184699         5.0259 
 138   0.0000       0.187479         5.1016 
 139   0.0000       0.188397         5.1266 
 140   0.0000       0.189000         5.1430 
 141   0.0000       0.192530         5.2390 
 142   0.0000       0.196337         5.3426 
 143   0.0000       0.196463         5.3460 
 144   0.0000       0.199822         5.4374 
 145   0.0000       0.200989         5.4692 
 146   0.0000       0.201446         5.4816 
 147   0.0000       0.203720         5.5435 
 148   0.0000       0.208985         5.6868 
 149   0.0000       0.210339         5.7236 
 150   0.0000       0.212465         5.7815 
 151   0.0000       0.214494         5.8367 
 152   0.0000       0.217435         5.9167 
 153   0.0000       0.221495         6.0272 
 154   0.0000       0.223312         6.0766 
 155   0.0000       0.230858         6.2820 
 156   0.0000       0.233554         6.3553 
 157   0.0000       0.241253         6.5648 
 158   0.0000       0.242027         6.5859 
 159   0.0000       0.247190         6.7264 
 160   0.0000       0.249645         6.7932 
 161   0.0000       0.251832         6.8527 
 162   0.0000       0.257721         7.0129 
 163   0.0000       0.258356         7.0302 
 164   0.0000       0.258878         7.0444 
 165   0.0000       0.265262         7.2182 
 166   0.0000       0.265860         7.2344 
 167   0.0000       0.271440         7.3863 
 168   0.0000       0.272892         7.4258 
 169   0.0000       0.275052         7.4846 
 170   0.0000       0.278280         7.5724 
 171   0.0000       0.278921         7.5898 
 172   0.0000       0.281329         7.6554 
 173   0.0000       0.283626         7.7179 
 174   0.0000       0.285265         7.7625 
 175   0.0000       0.287326         7.8185 
 176   0.0000       0.289217         7.8700 
 177   0.0000       0.290452         7.9036 
 178   0.0000       0.292370         7.9558 
 179   0.0000       0.294735         8.0202 
 180   0.0000       0.296254         8.0615 
 181   0.0000       0.297603         8.0982 
 182   0.0000       0.299159         8.1405 
 183   0.0000       0.302012         8.2182 
 184   0.0000       0.304278         8.2798 
 185   0.0000       0.310544         8.4503 
 186   0.0000       0.311675         8.4811 
 187   0.0000       0.312843         8.5129 
 188   0.0000       0.316427         8.6104 
 189   0.0000       0.319410         8.6916 
 190   0.0000       0.322596         8.7783 
 191   0.0000       0.324089         8.8189 
 192   0.0000       0.325546         8.8586 
 193   0.0000       0.328527         8.9397 
 194   0.0000       0.330491         8.9931 
 195   0.0000       0.331278         9.0145 
 196   0.0000       0.335307         9.1242 
 197   0.0000       0.338822         9.2198 
 198   0.0000       0.342065         9.3081 
 199   0.0000       0.342183         9.3113 
 200   0.0000       0.349449         9.5090 
 201   0.0000       0.354484         9.6460 
 202   0.0000       0.359524         9.7831 
 203   0.0000       0.361960         9.8494 
 204   0.0000       0.363002         9.8778 
 205   0.0000       0.365058         9.9337 
 206   0.0000       0.368688        10.0325 
 207   0.0000       0.372602        10.1390 
 208   0.0000       0.375608        10.2208 
 209   0.0000       0.377799        10.2804 
 210   0.0000       0.381797        10.3892 
 211   0.0000       0.384965        10.4754 
 212   0.0000       0.385779        10.4976 
 213   0.0000       0.391078        10.6418 
 214   0.0000       0.394136        10.7250 
 215   0.0000       0.398532        10.8446 
 216   0.0000       0.400558        10.8997 
 217   0.0000       0.403441        10.9782 
 218   0.0000       0.405138        11.0244 
 219   0.0000       0.406925        11.0730 
 220   0.0000       0.408662        11.1203 
 221   0.0000       0.413491        11.2517 
 222   0.0000       0.418192        11.3796 
 223   0.0000       0.423071        11.5124 
 224   0.0000       0.425085        11.5671 
 225   0.0000       0.432175        11.7601 
 226   0.0000       0.435282        11.8446 
 227   0.0000       0.441583        12.0161 
 228   0.0000       0.442848        12.0505 
 229   0.0000       0.445993        12.1361 
 230   0.0000       0.451646        12.2899 
 231   0.0000       0.456144        12.4123 
 232   0.0000       0.457941        12.4612 
 233   0.0000       0.464659        12.6440 
 234   0.0000       0.467644        12.7252 
 235   0.0000       0.472003        12.8439 
 236   0.0000       0.477637        12.9972 
 237   0.0000       0.480391        13.0721 
 238   0.0000       0.482136        13.1196 
 239   0.0000       0.485936        13.2230 
 240   0.0000       0.488695        13.2981 
 241   0.0000       0.492583        13.4039 
 242   0.0000       0.496135        13.5005 
 243   0.0000       0.499086        13.5808 
 244   0.0000       0.499873        13.6022 
 245   0.0000       0.504372        13.7246 
 246   0.0000       0.509086        13.8529 
 247   0.0000       0.510248        13.8846 
 248   0.0000       0.513481        13.9725 
 249   0.0000       0.518028        14.0963 
 250   0.0000       0.519995        14.1498 
 251   0.0000       0.521474        14.1900 
 252   0.0000       0.522346        14.2138 
 253   0.0000       0.527163        14.3448 
 254   0.0000       0.531612        14.4659 
 255   0.0000       0.534864        14.5544 
 256   0.0000       0.538638        14.6571 
 257   0.0000       0.539665        14.6850 
 258   0.0000       0.541312        14.7298 
 259   0.0000       0.542812        14.7707 
 260   0.0000       0.545321        14.8389 
 261   0.0000       0.550483        14.9794 
 262   0.0000       0.551369        15.0035 
 263   0.0000       0.554423        15.0866 
 264   0.0000       0.557808        15.1787 
 265   0.0000       0.561992        15.2926 
 266   0.0000       0.563603        15.3364 
 267   0.0000       0.565226        15.3806 
 268   0.0000       0.565615        15.3912 
 269   0.0000       0.569873        15.5070 
 270   0.0000       0.573231        15.5984 
 271   0.0000       0.574379        15.6297 
 272   0.0000       0.577810        15.7230 
 273   0.0000       0.580530        15.7970 
 274   0.0000       0.582423        15.8485 
 275   0.0000       0.585528        15.9330 
 276   0.0000       0.586971        15.9723 
 277   0.0000       0.587155        15.9773 
 278   0.0000       0.591476        16.0949 
 279   0.0000       0.592933        16.1345 
 280   0.0000       0.594957        16.1896 
 281   0.0000       0.595481        16.2039 
 282   0.0000       0.596764        16.2388 
 283   0.0000       0.597595        16.2614 
 284   0.0000       0.601660        16.3720 
 285   0.0000       0.605007        16.4631 
 286   0.0000       0.605624        16.4799 
 287   0.0000       0.610180        16.6038 
 288   0.0000       0.611785        16.6475 
 289   0.0000       0.616182        16.7672 
 290   0.0000       0.616504        16.7759 
 291   0.0000       0.617694        16.8083 
 292   0.0000       0.618977        16.8432 
 293   0.0000       0.621123        16.9016 
 294   0.0000       0.622996        16.9526 
 295   0.0000       0.625508        17.0209 
 296   0.0000       0.627117        17.0647 
 297   0.0000       0.627642        17.0790 
 298   0.0000       0.630187        17.1483 
 299   0.0000       0.630860        17.1666 
 300   0.0000       0.632211        17.2033 
 301   0.0000       0.636188        17.3116 
 302   0.0000       0.637518        17.3477 
 303   0.0000       0.638658        17.3788 
 304   0.0000       0.640064        17.4170 
 305   0.0000       0.645427        17.5630 
 306   0.0000       0.647124        17.6091 
 307   0.0000       0.648833        17.6556 
 308   0.0000       0.653700        17.7881 
 309   0.0000       0.654766        17.8171 
 310   0.0000       0.658120        17.9084 
 311   0.0000       0.663604        18.0576 
 312   0.0000       0.665341        18.1048 
 313   0.0000       0.669305        18.2127 
 314   0.0000       0.674352        18.3501 
 315   0.0000       0.675724        18.3874 
 316   0.0000       0.678491        18.4627 
 317   0.0000       0.679943        18.5022 
 318   0.0000       0.682574        18.5738 
 319   0.0000       0.684294        18.6206 
 320   0.0000       0.687667        18.7124 
 321   0.0000       0.689962        18.7748 
 322   0.0000       0.692887        18.8544 
 323   0.0000       0.697186        18.9714 
 324   0.0000       0.701490        19.0885 
 325   0.0000       0.703438        19.1415 
 326   0.0000       0.705659        19.2019 
 327   0.0000       0.708235        19.2721 
 328   0.0000       0.710330        19.3291 
 329   0.0000       0.712995        19.4016 
 330   0.0000       0.715012        19.4565 
 331   0.0000       0.715271        19.4635 
 332   0.0000       0.717722        19.5302 
 333   0.0000       0.720954        19.6182 
 334   0.0000       0.722462        19.6592 
 335   0.0000       0.726139        19.7592 
 336   0.0000       0.727431        19.7944 
 337   0.0000       0.730003        19.8644 
 338   0.0000       0.731502        19.9052 
 339   0.0000       0.735143        20.0043 
 340   0.0000       0.738666        20.1001 
 341   0.0000       0.741222        20.1697 
 342   0.0000       0.742242        20.1974 
 343   0.0000       0.746374        20.3099 
 344   0.0000       0.752044        20.4642 
 345   0.0000       0.753843        20.5131 
 346   0.0000       0.756639        20.5892 
 347   0.0000       0.763056        20.7638 
 348   0.0000       0.769838        20.9484 
 349   0.0000       0.771665        20.9981 
 350   0.0000       0.772558        21.0224 
 351   0.0000       0.775380        21.0992 
 352   0.0000       0.781780        21.2733 
 353   0.0000       0.785620        21.3778 
 354   0.0000       0.787952        21.4413 
 355   0.0000       0.789518        21.4839 
 356   0.0000       0.793748        21.5990 
 357   0.0000       0.799080        21.7441 
 358   0.0000       0.807727        21.9794 
 359   0.0000       0.811839        22.0913 
 360   0.0000       0.814809        22.1721 
 361   0.0000       0.824817        22.4444 
 362   0.0000       0.826698        22.4956 
 363   0.0000       0.832128        22.6433 
 364   0.0000       0.836498        22.7623 
 365   0.0000       0.842288        22.9198 
 366   0.0000       0.844786        22.9878 
 367   0.0000       0.849624        23.1194 
 368   0.0000       0.852161        23.1885 
 369   0.0000       0.857638        23.3375 
 370   0.0000       0.862668        23.4744 
 371   0.0000       0.867482        23.6054 
 372   0.0000       0.869214        23.6525 
 373   0.0000       0.873094        23.7581 
 374   0.0000       0.876404        23.8482 
 375   0.0000       0.879047        23.9201 
 376   0.0000       0.886303        24.1175 
 377   0.0000       0.887626        24.1535 
 378   0.0000       0.891028        24.2461 
 379   0.0000       0.900674        24.5086 
 380   0.0000       0.902179        24.5495 
 381   0.0000       0.903904        24.5965 
 382   0.0000       0.917105        24.9557 
 383   0.0000       0.925293        25.1785 
 384   0.0000       0.931386        25.3443 
 385   0.0000       0.939689        25.5702 
 386   0.0000       0.941140        25.6097 
 387   0.0000       0.943738        25.6804 
 388   0.0000       0.951931        25.9034 
 389   0.0000       0.954919        25.9847 
 390   0.0000       0.963184        26.2096 
 391   0.0000       0.970349        26.4045 
 392   0.0000       0.975988        26.5580 
 393   0.0000       0.980724        26.6869 
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 1028   0.0000       3.855205       104.9054 
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 1057   0.0000       4.020351       109.3993 
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 1077   0.0000       4.158627       113.1620 
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 1079   0.0000       4.164020       113.3088 
 1080   0.0000       4.166786       113.3840 
 1081   0.0000       4.169391       113.4549 
 1082   0.0000       4.173190       113.5583 
 1083   0.0000       4.174839       113.6031 
 1084   0.0000       4.180453       113.7559 
 1085   0.0000       4.186508       113.9207 
 1086   0.0000       4.189099       113.9912 
 1087   0.0000       4.196172       114.1836 
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 1089   0.0000       4.202982       114.3690 
 1090   0.0000       4.204485       114.4099 
 1091   0.0000       4.210988       114.5868 
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 1094   0.0000       4.228445       115.0618 
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 1106   0.0000       4.284241       116.5801 
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 1118   0.0000       4.337185       118.0208 
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 1120   0.0000       4.355457       118.5180 
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 1123   0.0000       4.366555       118.8200 
 1124   0.0000       4.369285       118.8943 
 1125   0.0000       4.372186       118.9732 
 1126   0.0000       4.374563       119.0379 
 1127   0.0000       4.381431       119.2248 
 1128   0.0000       4.385889       119.3461 
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 1133   0.0000       4.415660       120.1562 
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 1137   0.0000       4.449933       121.0888 
 1138   0.0000       4.452353       121.1547 
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 1147   0.0000       4.518078       122.9432 
 1148   0.0000       4.527687       123.2046 
 1149   0.0000       4.532069       123.3239 
 1150   0.0000       4.544494       123.6620 
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 1160   0.0000       4.600045       125.1736 
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 1164   0.0000       4.619825       125.7118 
 1165   0.0000       4.627902       125.9316 
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 1167   0.0000       4.629670       125.9797 
 1168   0.0000       4.643055       126.3439 
 1169   0.0000       4.654489       126.6551 
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 1183   0.0000       4.747274       129.1799 
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 1185   0.0000       4.755753       129.4106 
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 1187   0.0000       4.769500       129.7847 
 1188   0.0000       4.774594       129.9233 
 1189   0.0000       4.786842       130.2566 
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 1194   0.0000       4.831642       131.4757 
 1195   0.0000       4.851971       132.0288 
 1196   0.0000       4.854009       132.0843 
 1197   0.0000       4.863253       132.3358 
 1198   0.0000       4.868520       132.4792 
 1199   0.0000       4.873842       132.6240 
 1200   0.0000       4.883294       132.8812 
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 1202   0.0000       4.904956       133.4706 
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 1204   0.0000       4.925134       134.0197 
 1205   0.0000       4.948657       134.6598 
 1206   0.0000       4.957453       134.8992 
 1207   0.0000       4.977425       135.4426 
 1208   0.0000       4.997765       135.9961 
 1209   0.0000       5.002683       136.1299 
 1210   0.0000       5.035052       137.0107 
 1211   0.0000       5.041661       137.1906 
 1212   0.0000       5.064832       137.8211 
 1213   0.0000       5.079523       138.2208 
 1214   0.0000       5.093799       138.6093 
 1215   0.0000       5.102497       138.8460 
 1216   0.0000       5.111563       139.0927 
 1217   0.0000       5.112460       139.1171 
 1218   0.0000       5.121565       139.3649 
 1219   0.0000       5.130934       139.6198 
 1220   0.0000       5.135589       139.7465 
 1221   0.0000       5.150370       140.1487 
 1222   0.0000       5.158076       140.3584 
 1223   0.0000       5.163205       140.4979 
 1224   0.0000       5.170393       140.6935 
 1225   0.0000       5.200279       141.5068 
 1226   0.0000       5.210109       141.7743 
 1227   0.0000       5.225673       142.1978 
 1228   0.0000       5.230222       142.3216 
 1229   0.0000       5.234312       142.4329 
 1230   0.0000       5.237841       142.5289 
 1231   0.0000       5.243289       142.6771 
 1232   0.0000       5.246482       142.7640 
 1233   0.0000       5.259815       143.1268 
 1234   0.0000       5.263610       143.2301 
 1235   0.0000       5.274203       143.5184 
 1236   0.0000       5.285416       143.8235 
 1237   0.0000       5.293949       144.0557 
 1238   0.0000       5.295437       144.0962 
 1239   0.0000       5.303475       144.3149 
 1240   0.0000       5.322173       144.8237 
 1241   0.0000       5.324426       144.8850 
 1242   0.0000       5.327414       144.9663 
 1243   0.0000       5.336364       145.2098 
 1244   0.0000       5.368562       146.0860 
 1245   0.0000       5.369192       146.1031 
 1246   0.0000       5.371427       146.1640 
 1247   0.0000       5.374793       146.2556 
 1248   0.0000       5.386531       146.5750 
 1249   0.0000       5.400243       146.9481 
 1250   0.0000       5.403228       147.0293 
 1251   0.0000       5.411224       147.2469 
 1252   0.0000       5.414901       147.3470 
 1253   0.0000       5.422603       147.5565 
 1254   0.0000       5.433572       147.8550 
 1255   0.0000       5.442983       148.1111 
 1256   0.0000       5.455832       148.4607 
 1257   0.0000       5.460834       148.5968 
 1258   0.0000       5.468765       148.8127 
 1259   0.0000       5.486847       149.3047 
 1260   0.0000      23.223460       631.9425 
 1261   0.0000      23.265364       633.0827 
 1262   0.0000      23.304827       634.1566 
 1263   0.0000      23.341387       635.1514 
 1264   0.0000      23.348043       635.3325 
 1265   0.0000      23.413461       637.1127 
 1266   0.0000      23.478565       638.8842 
 1267   0.0000      23.541998       640.6103 
 1268   0.0000      23.557980       641.0452 
 1269   0.0000      23.567170       641.2953 
 1270   0.0000      23.579779       641.6384 
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 1272   0.0000      23.589765       641.9101 
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 1276   0.0000      23.644434       643.3978 
 1277   0.0000      23.651211       643.5822 
 1278   0.0000      23.658724       643.7866 
 1279   0.0000      23.671564       644.1360 
 1280   0.0000      23.681643       644.4103 
 1281   0.0000      23.687609       644.5726 
 1282   0.0000      23.696983       644.8277 
 1283   0.0000      23.716541       645.3599 
 1284   0.0000      23.731737       645.7734 
 1285   0.0000      23.739309       645.9794 
 1286   0.0000      23.749709       646.2624 
 1287   0.0000      23.785908       647.2475 
 1288   0.0000      23.790072       647.3608 
 1289   0.0000      23.962472       652.0520 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.188071
   1 C :   -0.143926
   2 C :   -0.125276
   3 C :   -0.224325
   4 C :   -0.102736
   5 H :    0.082524
   6 H :    0.075742
   7 H :    0.083037
   8 H :    0.082120
   9 H :    0.083480
  10 H :    0.080564
  11 H :    0.083997
  12 H :    0.069290
  13 H :    0.086295
  14 H :    0.055261
  15 C :   -0.183482
  16 C :   -0.112981
  17 C :   -0.188587
  18 C :   -0.184169
  19 C :   -0.126801
  20 H :    0.068357
  21 H :    0.092053
  22 H :    0.078532
  23 H :    0.092260
  24 H :    0.073638
  25 H :    0.070354
  26 H :    0.092323
  27 H :    0.072565
  28 H :    0.077285
  29 H :    0.081946
  30 C :   -0.182131
  31 C :   -0.117270
  32 C :   -0.162084
  33 C :   -0.236513
  34 C :   -0.130226
  35 H :    0.074850
  36 H :    0.103874
  37 H :    0.065450
  38 H :    0.101935
  39 H :    0.084995
  40 H :    0.072791
  41 H :    0.072836
  42 H :    0.084963
  43 H :    0.070853
  44 H :    0.095696
  45 C :   -0.194186
  46 C :   -0.131251
  47 C :   -0.173969
  48 C :   -0.159783
  49 C :   -0.150385
  50 H :    0.077677
  51 H :    0.081907
  52 H :    0.080311
  53 H :    0.082656
  54 H :    0.071874
  55 H :    0.082099
  56 H :    0.085881
  57 H :    0.089770
  58 H :    0.069414
  59 H :    0.087429
  60 C :   -0.178761
  61 C :   -0.123777
  62 C :   -0.184358
  63 C :   -0.168545
  64 C :   -0.204459
  65 H :    0.085342
  66 H :    0.089275
  67 H :    0.081234
  68 H :    0.085195
  69 H :    0.076966
  70 H :    0.082109
  71 H :    0.091641
  72 H :    0.085723
  73 H :    0.077749
  74 H :    0.105250
  75 C :   -0.221636
  76 C :   -0.113264
  77 C :   -0.171395
  78 C :   -0.189430
  79 C :   -0.151802
  80 H :    0.094285
  81 H :    0.074710
  82 H :    0.059085
  83 H :    0.088727
  84 H :    0.081780
  85 H :    0.094145
  86 H :    0.086450
  87 H :    0.087299
  88 H :    0.096748
  89 H :    0.082985
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250505
   1 C :   -0.224778
   2 C :   -0.240102
   3 C :   -0.241550
   4 C :   -0.243404
   5 H :    0.124336
   6 H :    0.119199
   7 H :    0.115912
   8 H :    0.116748
   9 H :    0.122999
  10 H :    0.125211
  11 H :    0.114399
  12 H :    0.115135
  13 H :    0.116912
  14 H :    0.124440
  15 C :   -0.238632
  16 C :   -0.242553
  17 C :   -0.263615
  18 C :   -0.231783
  19 C :   -0.239964
  20 H :    0.115809
  21 H :    0.117149
  22 H :    0.132877
  23 H :    0.124896
  24 H :    0.124354
  25 H :    0.119039
  26 H :    0.115545
  27 H :    0.123937
  28 H :    0.117750
  29 H :    0.126378
  30 C :   -0.223776
  31 C :   -0.232993
  32 C :   -0.266798
  33 C :   -0.235505
  34 C :   -0.247273
  35 H :    0.125228
  36 H :    0.122072
  37 H :    0.118587
  38 H :    0.115729
  39 H :    0.124052
  40 H :    0.121544
  41 H :    0.120048
  42 H :    0.121032
  43 H :    0.121895
  44 H :    0.117495
  45 C :   -0.242006
  46 C :   -0.253338
  47 C :   -0.276718
  48 C :   -0.215149
  49 C :   -0.227067
  50 H :    0.121362
  51 H :    0.123350
  52 H :    0.129906
  53 H :    0.126841
  54 H :    0.129214
  55 H :    0.121155
  56 H :    0.122801
  57 H :    0.117200
  58 H :    0.120703
  59 H :    0.105409
  60 C :   -0.253561
  61 C :   -0.239011
  62 C :   -0.250006
  63 C :   -0.238019
  64 C :   -0.250956
  65 H :    0.122752
  66 H :    0.122631
  67 H :    0.124572
  68 H :    0.121636
  69 H :    0.121004
  70 H :    0.112778
  71 H :    0.122164
  72 H :    0.123051
  73 H :    0.128545
  74 H :    0.132314
  75 C :   -0.237447
  76 C :   -0.250804
  77 C :   -0.234611
  78 C :   -0.232481
  79 C :   -0.233275
  80 H :    0.114550
  81 H :    0.119261
  82 H :    0.120008
  83 H :    0.111927
  84 H :    0.120348
  85 H :    0.120824
  86 H :    0.118812
  87 H :    0.119503
  88 H :    0.119018
  89 H :    0.123335

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.780860  s :     2.780860
      pz      :     1.004778  p :     3.020697
      px      :     1.008716
      py      :     1.007203
      dz2     :     0.072296  d :     0.406747
      dxz     :     0.086825
      dyz     :     0.096111
      dx2y2   :     0.044865
      dxy     :     0.106650
      f0      :     0.007598  f :     0.042200
      f+1     :     0.003468
      f-1     :     0.007500
      f+2     :     0.007076
      f-2     :     0.005690
      f+3     :     0.004777
      f-3     :     0.006091
  1 C s       :     2.774492  s :     2.774492
      pz      :     1.009774  p :     3.031566
      px      :     1.024802
      py      :     0.996990
      dz2     :     0.072959  d :     0.380040
      dxz     :     0.041403
      dyz     :     0.106478
      dx2y2   :     0.098060
      dxy     :     0.061139
      f0      :     0.004387  f :     0.038681
      f+1     :     0.004512
      f-1     :     0.006544
      f+2     :     0.005675
      f-2     :     0.006508
      f+3     :     0.006520
      f-3     :     0.004535
  2 C s       :     2.778104  s :     2.778104
      pz      :     1.015712  p :     3.040390
      px      :     1.020355
      py      :     1.004322
      dz2     :     0.085283  d :     0.381463
      dxz     :     0.084255
      dyz     :     0.059302
      dx2y2   :     0.059933
      dxy     :     0.092691
      f0      :     0.005505  f :     0.040146
      f+1     :     0.006051
      f-1     :     0.006472
      f+2     :     0.008002
      f-2     :     0.003712
      f+3     :     0.004109
      f-3     :     0.006294
  3 C s       :     2.791008  s :     2.791008
      pz      :     1.012738  p :     3.031599
      px      :     1.023710
      py      :     0.995152
      dz2     :     0.078048  d :     0.381854
      dxz     :     0.063324
      dyz     :     0.106686
      dx2y2   :     0.061445
      dxy     :     0.072351
      f0      :     0.006758  f :     0.037089
      f+1     :     0.003916
      f-1     :     0.006770
      f+2     :     0.004616
      f-2     :     0.006771
      f+3     :     0.003430
      f-3     :     0.004828
  4 C s       :     2.781143  s :     2.781143
      pz      :     1.011725  p :     3.029362
      px      :     1.015372
      py      :     1.002265
      dz2     :     0.076227  d :     0.392203
      dxz     :     0.065013
      dyz     :     0.081373
      dx2y2   :     0.099197
      dxy     :     0.070395
      f0      :     0.002776  f :     0.040696
      f+1     :     0.006202
      f-1     :     0.007090
      f+2     :     0.006761
      f-2     :     0.005948
      f+3     :     0.006190
      f-3     :     0.005729
  5 H s       :     0.822816  s :     0.822816
      pz      :     0.018311  p :     0.052849
      px      :     0.019149
      py      :     0.015389
  6 H s       :     0.822435  s :     0.822435
      pz      :     0.015116  p :     0.058366
      px      :     0.023242
      py      :     0.020008
  7 H s       :     0.820582  s :     0.820582
      pz      :     0.028301  p :     0.063506
      px      :     0.014881
      py      :     0.020324
  8 H s       :     0.818535  s :     0.818535
      pz      :     0.016543  p :     0.064717
      px      :     0.034307
      py      :     0.013868
  9 H s       :     0.816762  s :     0.816762
      pz      :     0.025765  p :     0.060239
      px      :     0.021729
      py      :     0.012746
 10 H s       :     0.815627  s :     0.815627
      pz      :     0.012639  p :     0.059162
      px      :     0.022578
      py      :     0.023945
 11 H s       :     0.828665  s :     0.828665
      pz      :     0.011879  p :     0.056935
      px      :     0.029891
      py      :     0.015165
 12 H s       :     0.824838  s :     0.824838
      pz      :     0.021822  p :     0.060027
      px      :     0.016319
      py      :     0.021886
 13 H s       :     0.822927  s :     0.822927
      pz      :     0.013019  p :     0.060161
      px      :     0.033115
      py      :     0.014028
 14 H s       :     0.817882  s :     0.817882
      pz      :     0.026101  p :     0.057678
      px      :     0.018812
      py      :     0.012765
 15 C s       :     2.777739  s :     2.777739
      pz      :     1.014320  p :     3.023531
      px      :     1.000804
      py      :     1.008407
      dz2     :     0.091840  d :     0.397258
      dxz     :     0.092849
      dyz     :     0.034333
      dx2y2   :     0.107004
      dxy     :     0.071233
      f0      :     0.004284  f :     0.040104
      f+1     :     0.006311
      f-1     :     0.004937
      f+2     :     0.004399
      f-2     :     0.006994
      f+3     :     0.007254
      f-3     :     0.005925
 16 C s       :     2.769691  s :     2.769691
      pz      :     1.013084  p :     3.023981
      px      :     1.002009
      py      :     1.008888
      dz2     :     0.096514  d :     0.404765
      dxz     :     0.059720
      dyz     :     0.071799
      dx2y2   :     0.067302
      dxy     :     0.109430
      f0      :     0.005381  f :     0.044115
      f+1     :     0.003675
      f-1     :     0.007263
      f+2     :     0.005455
      f-2     :     0.008150
      f+3     :     0.008661
      f-3     :     0.005531
 17 C s       :     2.756223  s :     2.756223
      pz      :     1.025944  p :     3.039770
      px      :     0.994094
      py      :     1.019731
      dz2     :     0.062734  d :     0.423902
      dxz     :     0.112402
      dyz     :     0.073520
      dx2y2   :     0.104546
      dxy     :     0.070700
      f0      :     0.006037  f :     0.043720
      f+1     :     0.006911
      f-1     :     0.004719
      f+2     :     0.006121
      f-2     :     0.006330
      f+3     :     0.006836
      f-3     :     0.006765
 18 C s       :     2.776062  s :     2.776062
      pz      :     1.016316  p :     3.021163
      px      :     0.999326
      py      :     1.005522
      dz2     :     0.109076  d :     0.394366
      dxz     :     0.064301
      dyz     :     0.038371
      dx2y2   :     0.084239
      dxy     :     0.098380
      f0      :     0.004727  f :     0.040192
      f+1     :     0.004776
      f-1     :     0.003541
      f+2     :     0.007501
      f-2     :     0.006986
      f+3     :     0.007378
      f-3     :     0.005283
 19 C s       :     2.774871  s :     2.774871
      pz      :     1.013502  p :     3.031681
      px      :     1.003070
      py      :     1.015109
      dz2     :     0.063376  d :     0.392524
      dxz     :     0.084357
      dyz     :     0.092019
      dx2y2   :     0.069986
      dxy     :     0.082786
      f0      :     0.005718  f :     0.040888
      f+1     :     0.005326
      f-1     :     0.006514
      f+2     :     0.005319
      f-2     :     0.005382
      f+3     :     0.004987
      f-3     :     0.007642
 20 H s       :     0.823904  s :     0.823904
      pz      :     0.030167  p :     0.060287
      px      :     0.016124
      py      :     0.013996
 21 H s       :     0.824358  s :     0.824358
      pz      :     0.012195  p :     0.058493
      px      :     0.013422
      py      :     0.032877
 22 H s       :     0.810405  s :     0.810405
      pz      :     0.013541  p :     0.056718
      px      :     0.018883
      py      :     0.024294
 23 H s       :     0.815462  s :     0.815462
      pz      :     0.032456  p :     0.059642
      px      :     0.013761
      py      :     0.013425
 24 H s       :     0.816719  s :     0.816719
      pz      :     0.022170  p :     0.058927
      px      :     0.023147
      py      :     0.013610
 25 H s       :     0.818828  s :     0.818828
      pz      :     0.016977  p :     0.062133
      px      :     0.014916
      py      :     0.030240
 26 H s       :     0.822358  s :     0.822358
      pz      :     0.035282  p :     0.062097
      px      :     0.012839
      py      :     0.013976
 27 H s       :     0.821486  s :     0.821486
      pz      :     0.012128  p :     0.054577
      px      :     0.015830
      py      :     0.026619
 28 H s       :     0.822244  s :     0.822244
      pz      :     0.025749  p :     0.060007
      px      :     0.014390
      py      :     0.019868
 29 H s       :     0.817334  s :     0.817334
      pz      :     0.014797  p :     0.056288
      px      :     0.024820
      py      :     0.016671
 30 C s       :     2.775917  s :     2.775917
      pz      :     1.001327  p :     3.009923
      px      :     1.014397
      py      :     0.994199
      dz2     :     0.076960  d :     0.397189
      dxz     :     0.063313
      dyz     :     0.080751
      dx2y2   :     0.073726
      dxy     :     0.102439
      f0      :     0.004847  f :     0.040747
      f+1     :     0.004467
      f-1     :     0.004574
      f+2     :     0.002982
      f-2     :     0.008248
      f+3     :     0.008961
      f-3     :     0.006668
 31 C s       :     2.742853  s :     2.742853
      pz      :     1.003139  p :     3.028594
      px      :     1.027038
      py      :     0.998417
      dz2     :     0.090441  d :     0.416647
      dxz     :     0.088934
      dyz     :     0.048818
      dx2y2   :     0.072035
      dxy     :     0.116419
      f0      :     0.006476  f :     0.044899
      f+1     :     0.004526
      f-1     :     0.003781
      f+2     :     0.008307
      f-2     :     0.006252
      f+3     :     0.008572
      f-3     :     0.006986
 32 C s       :     2.739884  s :     2.739884
      pz      :     1.009122  p :     3.037351
      px      :     1.032825
      py      :     0.995404
      dz2     :     0.059366  d :     0.440419
      dxz     :     0.104780
      dyz     :     0.069882
      dx2y2   :     0.106754
      dxy     :     0.099637
      f0      :     0.004324  f :     0.049145
      f+1     :     0.008023
      f-1     :     0.004012
      f+2     :     0.008412
      f-2     :     0.004510
      f+3     :     0.007309
      f-3     :     0.012556
 33 C s       :     2.791073  s :     2.791073
      pz      :     1.014393  p :     3.010133
      px      :     0.988440
      py      :     1.007300
      dz2     :     0.070093  d :     0.395415
      dxz     :     0.068469
      dyz     :     0.072161
      dx2y2   :     0.088663
      dxy     :     0.096028
      f0      :     0.003900  f :     0.038884
      f+1     :     0.003267
      f-1     :     0.006930
      f+2     :     0.004100
      f-2     :     0.005998
      f+3     :     0.006261
      f-3     :     0.008427
 34 C s       :     2.763840  s :     2.763840
      pz      :     1.016649  p :     3.036750
      px      :     1.011026
      py      :     1.009075
      dz2     :     0.061182  d :     0.403577
      dxz     :     0.052717
      dyz     :     0.095316
      dx2y2   :     0.090462
      dxy     :     0.103900
      f0      :     0.006770  f :     0.043106
      f+1     :     0.002999
      f-1     :     0.003148
      f+2     :     0.003572
      f-2     :     0.007038
      f+3     :     0.012424
      f-3     :     0.007155
 35 H s       :     0.816796  s :     0.816796
      pz      :     0.014728  p :     0.057977
      px      :     0.022225
      py      :     0.021023
 36 H s       :     0.818285  s :     0.818285
      pz      :     0.030598  p :     0.059643
      px      :     0.014938
      py      :     0.014107
 37 H s       :     0.812488  s :     0.812488
      pz      :     0.019155  p :     0.068925
      px      :     0.021461
      py      :     0.028310
 38 H s       :     0.817213  s :     0.817213
      pz      :     0.034240  p :     0.067058
      px      :     0.016179
      py      :     0.016638
 39 H s       :     0.815583  s :     0.815583
      pz      :     0.019669  p :     0.060365
      px      :     0.013483
      py      :     0.027213
 40 H s       :     0.815073  s :     0.815073
      pz      :     0.029230  p :     0.063383
      px      :     0.019535
      py      :     0.014618
 41 H s       :     0.824312  s :     0.824312
      pz      :     0.028761  p :     0.055640
      px      :     0.013714
      py      :     0.013166
 42 H s       :     0.827296  s :     0.827296
      pz      :     0.014455  p :     0.051672
      px      :     0.024333
      py      :     0.012884
 43 H s       :     0.813706  s :     0.813706
      pz      :     0.033468  p :     0.064400
      px      :     0.015964
      py      :     0.014968
 44 H s       :     0.819089  s :     0.819089
      pz      :     0.023667  p :     0.063416
      px      :     0.014742
      py      :     0.025007
 45 C s       :     2.779235  s :     2.779235
      pz      :     0.990741  p :     3.014042
      px      :     1.008930
      py      :     1.014372
      dz2     :     0.066164  d :     0.407980
      dxz     :     0.092799
      dyz     :     0.099218
      dx2y2   :     0.065062
      dxy     :     0.084737
      f0      :     0.006692  f :     0.040748
      f+1     :     0.006458
      f-1     :     0.004781
      f+2     :     0.006687
      f-2     :     0.004500
      f+3     :     0.008255
      f-3     :     0.003377
 46 C s       :     2.759313  s :     2.759313
      pz      :     1.011817  p :     3.020673
      px      :     1.009709
      py      :     0.999146
      dz2     :     0.103140  d :     0.426830
      dxz     :     0.101072
      dyz     :     0.078005
      dx2y2   :     0.054355
      dxy     :     0.090258
      f0      :     0.009318  f :     0.046522
      f+1     :     0.007801
      f-1     :     0.005403
      f+2     :     0.007354
      f-2     :     0.009130
      f+3     :     0.003816
      f-3     :     0.003701
 47 C s       :     2.753063  s :     2.753063
      pz      :     0.992965  p :     3.022748
      px      :     1.019949
      py      :     1.009834
      dz2     :     0.097746  d :     0.452891
      dxz     :     0.099441
      dyz     :     0.088951
      dx2y2   :     0.092989
      dxy     :     0.073764
      f0      :     0.007556  f :     0.048016
      f+1     :     0.009087
      f-1     :     0.004711
      f+2     :     0.005066
      f-2     :     0.009067
      f+3     :     0.005732
      f-3     :     0.006797
 48 C s       :     2.787868  s :     2.787868
      pz      :     0.986131  p :     3.017382
      px      :     1.010240
      py      :     1.021011
      dz2     :     0.080687  d :     0.372888
      dxz     :     0.071630
      dyz     :     0.080792
      dx2y2   :     0.053993
      dxy     :     0.085787
      f0      :     0.005187  f :     0.037011
      f+1     :     0.008659
      f-1     :     0.003672
      f+2     :     0.006933
      f-2     :     0.003192
      f+3     :     0.004780
      f-3     :     0.004588
 49 C s       :     2.771230  s :     2.771230
      pz      :     0.995598  p :     3.040355
      px      :     1.023169
      py      :     1.021588
      dz2     :     0.080346  d :     0.376272
      dxz     :     0.100106
      dyz     :     0.047172
      dx2y2   :     0.100456
      dxy     :     0.048192
      f0      :     0.005606  f :     0.039210
      f+1     :     0.005829
      f-1     :     0.006579
      f+2     :     0.004108
      f-2     :     0.006137
      f+3     :     0.004778
      f-3     :     0.006174
 50 H s       :     0.821471  s :     0.821471
      pz      :     0.023345  p :     0.057168
      px      :     0.012723
      py      :     0.021100
 51 H s       :     0.824070  s :     0.824070
      pz      :     0.014401  p :     0.052580
      px      :     0.016650
      py      :     0.021528
 52 H s       :     0.813557  s :     0.813557
      pz      :     0.014798  p :     0.056537
      px      :     0.023010
      py      :     0.018728
 53 H s       :     0.817732  s :     0.817732
      pz      :     0.012174  p :     0.055427
      px      :     0.013794
      py      :     0.029458
 54 H s       :     0.818715  s :     0.818715
      pz      :     0.023577  p :     0.052071
      px      :     0.012130
      py      :     0.016364
 55 H s       :     0.817348  s :     0.817348
      pz      :     0.016833  p :     0.061497
      px      :     0.013125
      py      :     0.031539
 56 H s       :     0.821455  s :     0.821455
      pz      :     0.021047  p :     0.055743
      px      :     0.011952
      py      :     0.022744
 57 H s       :     0.822933  s :     0.822933
      pz      :     0.012539  p :     0.059868
      px      :     0.025704
      py      :     0.021624
 58 H s       :     0.819641  s :     0.819641
      pz      :     0.012459  p :     0.059656
      px      :     0.013544
      py      :     0.033653
 59 H s       :     0.824309  s :     0.824309
      pz      :     0.025151  p :     0.070283
      px      :     0.027065
      py      :     0.018067
 60 C s       :     2.773980  s :     2.773980
      pz      :     1.004962  p :     3.038273
      px      :     1.021660
      py      :     1.011651
      dz2     :     0.090415  d :     0.401867
      dxz     :     0.093100
      dyz     :     0.082280
      dx2y2   :     0.058154
      dxy     :     0.077918
      f0      :     0.005786  f :     0.039440
      f+1     :     0.005095
      f-1     :     0.009566
      f+2     :     0.006054
      f-2     :     0.004274
      f+3     :     0.005418
      f-3     :     0.003248
 61 C s       :     2.772343  s :     2.772343
      pz      :     0.996709  p :     3.029749
      px      :     1.008618
      py      :     1.024422
      dz2     :     0.093827  d :     0.395484
      dxz     :     0.060316
      dyz     :     0.101490
      dx2y2   :     0.080288
      dxy     :     0.059563
      f0      :     0.006935  f :     0.041434
      f+1     :     0.008305
      f-1     :     0.005818
      f+2     :     0.004110
      f-2     :     0.006091
      f+3     :     0.003999
      f-3     :     0.006177
 62 C s       :     2.775838  s :     2.775838
      pz      :     0.987608  p :     3.022179
      px      :     1.020629
      py      :     1.013941
      dz2     :     0.062752  d :     0.411478
      dxz     :     0.101186
      dyz     :     0.105262
      dx2y2   :     0.065531
      dxy     :     0.076747
      f0      :     0.007713  f :     0.040511
      f+1     :     0.004813
      f-1     :     0.005723
      f+2     :     0.004467
      f-2     :     0.006843
      f+3     :     0.004696
      f-3     :     0.006255
 63 C s       :     2.790570  s :     2.790570
      pz      :     1.005400  p :     3.029565
      px      :     1.014060
      py      :     1.010105
      dz2     :     0.106001  d :     0.380131
      dxz     :     0.057805
      dyz     :     0.084534
      dx2y2   :     0.078915
      dxy     :     0.052876
      f0      :     0.005582  f :     0.037753
      f+1     :     0.007042
      f-1     :     0.007148
      f+2     :     0.005247
      f-2     :     0.006741
      f+3     :     0.004822
      f-3     :     0.001171
 64 C s       :     2.794183  s :     2.794183
      pz      :     1.004923  p :     3.027963
      px      :     1.009181
      py      :     1.013860
      dz2     :     0.059745  d :     0.389687
      dxz     :     0.088055
      dyz     :     0.095975
      dx2y2   :     0.069321
      dxy     :     0.076592
      f0      :     0.006551  f :     0.039124
      f+1     :     0.003854
      f-1     :     0.007392
      f+2     :     0.004627
      f-2     :     0.006313
      f+3     :     0.002883
      f-3     :     0.007504
 65 H s       :     0.816064  s :     0.816064
      pz      :     0.013495  p :     0.061184
      px      :     0.020209
      py      :     0.027480
 66 H s       :     0.819952  s :     0.819952
      pz      :     0.017479  p :     0.057417
      px      :     0.026284
      py      :     0.013653
 67 H s       :     0.821584  s :     0.821584
      pz      :     0.010565  p :     0.053844
      px      :     0.029051
      py      :     0.014228
 68 H s       :     0.813345  s :     0.813345
      pz      :     0.024045  p :     0.065019
      px      :     0.015977
      py      :     0.024997
 69 H s       :     0.822621  s :     0.822621
      pz      :     0.020123  p :     0.056375
      px      :     0.017120
      py      :     0.019132
 70 H s       :     0.824597  s :     0.824597
      pz      :     0.020609  p :     0.062625
      px      :     0.025237
      py      :     0.016779
 71 H s       :     0.820215  s :     0.820215
      pz      :     0.011773  p :     0.057621
      px      :     0.016178
      py      :     0.029669
 72 H s       :     0.821780  s :     0.821780
      pz      :     0.011438  p :     0.055170
      px      :     0.032474
      py      :     0.011258
 73 H s       :     0.818739  s :     0.818739
      pz      :     0.020157  p :     0.052717
      px      :     0.016894
      py      :     0.015666
 74 H s       :     0.817814  s :     0.817814
      pz      :     0.013076  p :     0.049872
      px      :     0.025671
      py      :     0.011125
 75 C s       :     2.797546  s :     2.797546
      pz      :     1.006350  p :     3.023270
      px      :     0.993087
      py      :     1.023833
      dz2     :     0.094391  d :     0.381021
      dxz     :     0.091658
      dyz     :     0.035455
      dx2y2   :     0.096194
      dxy     :     0.063324
      f0      :     0.003696  f :     0.035610
      f+1     :     0.007457
      f-1     :     0.003294
      f+2     :     0.004553
      f-2     :     0.005562
      f+3     :     0.005282
      f-3     :     0.005766
 76 C s       :     2.762363  s :     2.762363
      pz      :     1.019877  p :     3.036340
      px      :     0.991138
      py      :     1.025325
      dz2     :     0.084190  d :     0.409848
      dxz     :     0.099897
      dyz     :     0.075646
      dx2y2   :     0.045001
      dxy     :     0.105113
      f0      :     0.008469  f :     0.042253
      f+1     :     0.007681
      f-1     :     0.004009
      f+2     :     0.005863
      f-2     :     0.005581
      f+3     :     0.006505
      f-3     :     0.004145
 77 C s       :     2.782368  s :     2.782368
      pz      :     1.030458  p :     3.034415
      px      :     0.982108
      py      :     1.021850
      dz2     :     0.081359  d :     0.379246
      dxz     :     0.091434
      dyz     :     0.058636
      dx2y2   :     0.080510
      dxy     :     0.067306
      f0      :     0.005182  f :     0.038581
      f+1     :     0.006621
      f-1     :     0.006011
      f+2     :     0.004605
      f-2     :     0.007512
      f+3     :     0.004137
      f-3     :     0.004513
 78 C s       :     2.804917  s :     2.804917
      pz      :     1.013140  p :     3.022762
      px      :     0.982606
      py      :     1.027015
      dz2     :     0.093383  d :     0.370443
      dxz     :     0.068299
      dyz     :     0.057338
      dx2y2   :     0.069985
      dxy     :     0.081438
      f0      :     0.004068  f :     0.034359
      f+1     :     0.005124
      f-1     :     0.005847
      f+2     :     0.006317
      f-2     :     0.003554
      f+3     :     0.006092
      f-3     :     0.003357
 79 C s       :     2.801300  s :     2.801300
      pz      :     1.011057  p :     3.034331
      px      :     1.000013
      py      :     1.023261
      dz2     :     0.063629  d :     0.361366
      dxz     :     0.096763
      dyz     :     0.070179
      dx2y2   :     0.053049
      dxy     :     0.077747
      f0      :     0.007540  f :     0.036277
      f+1     :     0.005457
      f-1     :     0.002727
      f+2     :     0.005857
      f-2     :     0.006669
      f+3     :     0.004469
      f-3     :     0.003557
 80 H s       :     0.824693  s :     0.824693
      pz      :     0.032050  p :     0.060757
      px      :     0.013723
      py      :     0.014983
 81 H s       :     0.826162  s :     0.826162
      pz      :     0.012325  p :     0.054577
      px      :     0.011559
      py      :     0.030693
 82 H s       :     0.819166  s :     0.819166
      pz      :     0.013692  p :     0.060827
      px      :     0.019518
      py      :     0.027616
 83 H s       :     0.822304  s :     0.822304
      pz      :     0.024097  p :     0.065770
      px      :     0.020660
      py      :     0.021013
 84 H s       :     0.815653  s :     0.815653
      pz      :     0.024333  p :     0.063998
      px      :     0.019484
      py      :     0.020182
 85 H s       :     0.823119  s :     0.823119
      pz      :     0.011714  p :     0.056058
      px      :     0.013217
      py      :     0.031126
 86 H s       :     0.824558  s :     0.824558
      pz      :     0.029207  p :     0.056630
      px      :     0.011903
      py      :     0.015520
 87 H s       :     0.825328  s :     0.825328
      pz      :     0.011578  p :     0.055169
      px      :     0.015617
      py      :     0.027974
 88 H s       :     0.823310  s :     0.823310
      pz      :     0.014475  p :     0.057671
      px      :     0.014533
      py      :     0.028663
 89 H s       :     0.821230  s :     0.821230
      pz      :     0.017623  p :     0.055435
      px      :     0.020238
      py      :     0.017574


                      *****************************
                      * 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      6.1881     6.0000    -0.1881     3.8922     3.8922     0.0000
  1 C      6.1439     6.0000    -0.1439     3.9290     3.9290     0.0000
  2 C      6.1253     6.0000    -0.1253     3.8864     3.8864     0.0000
  3 C      6.2243     6.0000    -0.2243     3.8813     3.8813     0.0000
  4 C      6.1027     6.0000    -0.1027     3.8560     3.8560     0.0000
  5 H      0.9175     1.0000     0.0825     0.9749     0.9749     0.0000
  6 H      0.9243     1.0000     0.0757     0.9748     0.9748     0.0000
  7 H      0.9170     1.0000     0.0830     0.9812     0.9812    -0.0000
  8 H      0.9179     1.0000     0.0821     0.9828     0.9828     0.0000
  9 H      0.9165     1.0000     0.0835     0.9774     0.9774    -0.0000
 10 H      0.9194     1.0000     0.0806     0.9813     0.9813     0.0000
 11 H      0.9160     1.0000     0.0840     0.9732     0.9732     0.0000
 12 H      0.9307     1.0000     0.0693     0.9820     0.9820     0.0000
 13 H      0.9137     1.0000     0.0863     0.9774     0.9774    -0.0000
 14 H      0.9447     1.0000     0.0553     0.9866     0.9866     0.0000
 15 C      6.1835     6.0000    -0.1835     3.8957     3.8957     0.0000
 16 C      6.1130     6.0000    -0.1130     3.8970     3.8970     0.0000
 17 C      6.1886     6.0000    -0.1886     3.8909     3.8909     0.0000
 18 C      6.1842     6.0000    -0.1842     3.8988     3.8988     0.0000
 19 C      6.1268     6.0000    -0.1268     3.8902     3.8902     0.0000
 20 H      0.9316     1.0000     0.0684     0.9801     0.9801     0.0000
 21 H      0.9079     1.0000     0.0921     0.9739     0.9739     0.0000
 22 H      0.9215     1.0000     0.0785     0.9777     0.9777     0.0000
 23 H      0.9077     1.0000     0.0923     0.9751     0.9751     0.0000
 24 H      0.9264     1.0000     0.0736     0.9736     0.9736     0.0000
 25 H      0.9296     1.0000     0.0704     0.9801     0.9801    -0.0000
 26 H      0.9077     1.0000     0.0923     0.9739     0.9739     0.0000
 27 H      0.9274     1.0000     0.0726     0.9803     0.9803     0.0000
 28 H      0.9227     1.0000     0.0773     0.9853     0.9853     0.0000
 29 H      0.9181     1.0000     0.0819     0.9793     0.9793    -0.0000
 30 C      6.1821     6.0000    -0.1821     3.9201     3.9201    -0.0000
 31 C      6.1173     6.0000    -0.1173     3.9257     3.9257    -0.0000
 32 C      6.1621     6.0000    -0.1621     3.8962     3.8962    -0.0000
 33 C      6.2365     6.0000    -0.2365     3.8535     3.8535    -0.0000
 34 C      6.1302     6.0000    -0.1302     3.8809     3.8809    -0.0000
 35 H      0.9251     1.0000     0.0749     0.9824     0.9824    -0.0000
 36 H      0.8961     1.0000     0.1039     0.9707     0.9707    -0.0000
 37 H      0.9345     1.0000     0.0655     0.9850     0.9850    -0.0000
 38 H      0.8981     1.0000     0.1019     0.9697     0.9697    -0.0000
 39 H      0.9150     1.0000     0.0850     0.9712     0.9712    -0.0000
 40 H      0.9272     1.0000     0.0728     0.9810     0.9810    -0.0000
 41 H      0.9272     1.0000     0.0728     0.9764     0.9764    -0.0000
 42 H      0.9150     1.0000     0.0850     0.9662     0.9662    -0.0000
 43 H      0.9291     1.0000     0.0709     0.9851     0.9851     0.0000
 44 H      0.9043     1.0000     0.0957     0.9734     0.9734    -0.0000
 45 C      6.1942     6.0000    -0.1942     3.8924     3.8924    -0.0000
 46 C      6.1313     6.0000    -0.1313     3.9078     3.9078    -0.0000
 47 C      6.1740     6.0000    -0.1740     3.8801     3.8801     0.0000
 48 C      6.1598     6.0000    -0.1598     3.9096     3.9096     0.0000
 49 C      6.1504     6.0000    -0.1504     3.8701     3.8701    -0.0000
 50 H      0.9223     1.0000     0.0777     0.9774     0.9774     0.0000
 51 H      0.9181     1.0000     0.0819     0.9726     0.9726    -0.0000
 52 H      0.9197     1.0000     0.0803     0.9751     0.9751    -0.0000
 53 H      0.9173     1.0000     0.0827     0.9757     0.9757    -0.0000
 54 H      0.9281     1.0000     0.0719     0.9689     0.9689     0.0000
 55 H      0.9179     1.0000     0.0821     0.9725     0.9725     0.0000
 56 H      0.9141     1.0000     0.0859     0.9746     0.9746    -0.0000
 57 H      0.9102     1.0000     0.0898     0.9763     0.9763    -0.0000
 58 H      0.9306     1.0000     0.0694     0.9816     0.9816    -0.0000
 59 H      0.9126     1.0000     0.0874     0.9804     0.9804    -0.0000
 60 C      6.1788     6.0000    -0.1788     3.8792     3.8792    -0.0000
 61 C      6.1238     6.0000    -0.1238     3.9123     3.9123    -0.0000
 62 C      6.1844     6.0000    -0.1844     3.8871     3.8871     0.0000
 63 C      6.1685     6.0000    -0.1685     3.9050     3.9050     0.0000
 64 C      6.2045     6.0000    -0.2045     3.8593     3.8593     0.0000
 65 H      0.9147     1.0000     0.0853     0.9789     0.9789    -0.0000
 66 H      0.9107     1.0000     0.0893     0.9728     0.9728    -0.0000
 67 H      0.9188     1.0000     0.0812     0.9749     0.9749    -0.0000
 68 H      0.9148     1.0000     0.0852     0.9826     0.9826    -0.0000
 69 H      0.9230     1.0000     0.0770     0.9747     0.9747     0.0000
 70 H      0.9179     1.0000     0.0821     0.9729     0.9729     0.0000
 71 H      0.9084     1.0000     0.0916     0.9733     0.9733     0.0000
 72 H      0.9143     1.0000     0.0857     0.9781     0.9781     0.0000
 73 H      0.9223     1.0000     0.0777     0.9788     0.9788     0.0000
 74 H      0.8948     1.0000     0.1052     0.9676     0.9676    -0.0000
 75 C      6.2216     6.0000    -0.2216     3.8730     3.8730    -0.0000
 76 C      6.1133     6.0000    -0.1133     3.8671     3.8671    -0.0000
 77 C      6.1714     6.0000    -0.1714     3.9070     3.9070    -0.0000
 78 C      6.1894     6.0000    -0.1894     3.8813     3.8813    -0.0000
 79 C      6.1518     6.0000    -0.1518     3.8878     3.8878    -0.0000
 80 H      0.9057     1.0000     0.0943     0.9695     0.9695    -0.0000
 81 H      0.9253     1.0000     0.0747     0.9687     0.9687    -0.0000
 82 H      0.9409     1.0000     0.0591     0.9816     0.9816    -0.0000
 83 H      0.9113     1.0000     0.0887     0.9795     0.9795    -0.0000
 84 H      0.9182     1.0000     0.0818     0.9768     0.9768     0.0000
 85 H      0.9059     1.0000     0.0941     0.9746     0.9746    -0.0000
 86 H      0.9136     1.0000     0.0864     0.9725     0.9725    -0.0000
 87 H      0.9127     1.0000     0.0873     0.9725     0.9725    -0.0000
 88 H      0.9033     1.0000     0.0967     0.9728     0.9728    -0.0000
 89 H      0.9170     1.0000     0.0830     0.9774     0.9774    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9687 B(  0-C ,  4-C ) :   0.9631 B(  0-C ,  5-H ) :   0.9919 
B(  0-C ,  6-H ) :   0.9947 B(  1-C ,  2-C ) :   0.9877 B(  1-C ,  7-H ) :   0.9952 
B(  1-C ,  8-H ) :   0.9940 B(  2-C ,  3-C ) :   0.9537 B(  2-C ,  9-H ) :   0.9879 
B(  2-C , 10-H ) :   0.9835 B(  3-C ,  4-C ) :   0.9609 B(  3-C , 11-H ) :   0.9899 
B(  3-C , 12-H ) :   0.9990 B(  4-C , 13-H ) :   0.9841 B(  4-C , 14-H ) :   0.9988 
B( 15-C , 16-C ) :   0.9659 B( 15-C , 19-C ) :   0.9615 B( 15-C , 20-H ) :   1.0023 
B( 15-C , 21-H ) :   0.9927 B( 16-C , 17-C ) :   0.9824 B( 16-C , 22-H ) :   0.9936 
B( 16-C , 23-H ) :   0.9881 B( 17-C , 18-C ) :   0.9571 B( 17-C , 24-H ) :   0.9931 
B( 17-C , 25-H ) :   0.9907 B( 18-C , 19-C ) :   0.9726 B( 18-C , 26-H ) :   0.9944 
B( 18-C , 27-H ) :   0.9991 B( 19-C , 28-H ) :   0.9947 B( 19-C , 29-H ) :   0.9962 
B( 30-C , 31-C ) :   0.9785 B( 30-C , 34-C ) :   0.9838 B( 30-C , 35-H ) :   0.9911 
B( 30-C , 36-H ) :   0.9848 B( 31-C , 32-C ) :   0.9896 B( 31-C , 37-H ) :   1.0053 
B( 31-C , 38-H ) :   0.9882 B( 32-C , 33-C ) :   0.9460 B( 32-C , 39-H ) :   0.9909 
B( 32-C , 40-H ) :   0.9979 B( 33-C , 34-C ) :   0.9648 B( 33-C , 41-H ) :   0.9964 
B( 33-C , 42-H ) :   0.9904 B( 34-C , 43-H ) :   0.9932 B( 34-C , 44-H ) :   0.9854 
B( 45-C , 46-C ) :   0.9790 B( 45-C , 49-C ) :   0.9546 B( 45-C , 50-H ) :   0.9972 
B( 45-C , 51-H ) :   0.9929 B( 46-C , 47-C ) :   0.9694 B( 46-C , 52-H ) :   0.9946 
B( 46-C , 53-H ) :   0.9903 B( 47-C , 48-C ) :   0.9669 B( 47-C , 54-H ) :   0.9997 
B( 47-C , 55-H ) :   0.9938 B( 48-C , 49-C ) :   0.9708 B( 48-C , 56-H ) :   0.9948 
B( 48-C , 57-H ) :   0.9912 B( 49-C , 58-H ) :   0.9930 B( 49-C , 59-H ) :   0.9898 
B( 60-C , 61-C ) :   0.9840 B( 60-C , 64-C ) :   0.9422 B( 60-C , 65-H ) :   0.9969 
B( 60-C , 66-H ) :   0.9966 B( 61-C , 62-C ) :   0.9714 B( 61-C , 67-H ) :   0.9895 
B( 61-C , 68-H ) :   0.9920 B( 62-C , 63-C ) :   0.9718 B( 62-C , 69-H ) :   0.9987 
B( 62-C , 70-H ) :   0.9971 B( 63-C , 64-C ) :   0.9797 B( 63-C , 71-H ) :   0.9896 
B( 63-C , 72-H ) :   0.9923 B( 64-C , 73-H ) :   0.9939 B( 64-C , 74-H ) :   0.9843 
B( 75-C , 76-C ) :   0.9459 B( 75-C , 79-C ) :   0.9691 B( 75-C , 80-H ) :   0.9900 
B( 75-C , 81-H ) :   1.0009 B( 76-C , 77-C ) :   0.9704 B( 76-C , 82-H ) :   1.0040 
B( 76-C , 83-H ) :   0.9892 B( 77-C , 78-C ) :   0.9643 B( 77-C , 84-H ) :   1.0000 
B( 77-C , 85-H ) :   0.9843 B( 78-C , 79-C ) :   0.9703 B( 78-C , 86-H ) :   0.9941 
B( 78-C , 87-H ) :   0.9898 B( 79-C , 88-H ) :   0.9817 B( 79-C , 89-H ) :   0.9901 


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

Total SCF time: 0 days 0 hours 3 min 58 sec 

Total time                  ....     238.063 sec
Sum of individual times     ....     234.139 sec  ( 98.4%)

Fock matrix formation       ....     220.183 sec  ( 92.5%)
  Split-RI-J                ....      21.025 sec  (  9.5% of F)
  Chain of spheres X        ....     198.255 sec  ( 90.0% of F)
Diagonalization             ....       2.171 sec  (  0.9%)
Density matrix formation    ....       0.316 sec  (  0.1%)
Population analysis         ....       0.639 sec  (  0.3%)
Initial guess               ....       1.989 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.670 sec  (  0.7%)
SOSCF solution              ....       2.019 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.3 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.140 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.158 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 (    1.917 sec)
  Aux angular momentum 1               ... done (    2.908 sec)
  Aux angular momentum 2               ... done (    3.004 sec)
  Aux angular momentum 3               ... done (    1.959 sec)
  Aux angular momentum 4               ... done (    0.820 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.155 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     0.793 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     5.868 sec

  Phase 2 completed in     7.312 sec
RI-Integral transformation completed in    18.476 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 =  1252.965 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069220897 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                  ...    24090
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4108.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6463e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.5203e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.8442e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.5745e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.7369e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   9.8624e-05 (   9.2 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                  ...   404182
Total number of batches                      ...     6360
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4491
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 :   -0.195996
   1 C :   -0.151480
   2 C :   -0.132503
   3 C :   -0.231931
   4 C :   -0.110507
   5 H :    0.086399
   6 H :    0.079628
   7 H :    0.087017
   8 H :    0.085813
   9 H :    0.087604
  10 H :    0.084094
  11 H :    0.087884
  12 H :    0.072314
  13 H :    0.090226
  14 H :    0.059120
  15 C :   -0.191933
  16 C :   -0.120897
  17 C :   -0.195517
  18 C :   -0.191763
  19 C :   -0.134413
  20 H :    0.072174
  21 H :    0.096028
  22 H :    0.082453
  23 H :    0.096199
  24 H :    0.077622
  25 H :    0.073698
  26 H :    0.096447
  27 H :    0.076296
  28 H :    0.081105
  29 H :    0.085813
  30 C :   -0.190054
  31 C :   -0.124967
  32 C :   -0.170249
  33 C :   -0.245288
  34 C :   -0.137602
  35 H :    0.078682
  36 H :    0.107747
  37 H :    0.069337
  38 H :    0.105783
  39 H :    0.089254
  40 H :    0.076890
  41 H :    0.077175
  42 H :    0.089300
  43 H :    0.074908
  44 H :    0.099462
  45 C :   -0.202177
  46 C :   -0.138698
  47 C :   -0.181641
  48 C :   -0.168095
  49 C :   -0.156719
  50 H :    0.081420
  51 H :    0.085795
  52 H :    0.084101
  53 H :    0.086477
  54 H :    0.075697
  55 H :    0.085870
  56 H :    0.089693
  57 H :    0.093438
  58 H :    0.073286
  59 H :    0.091310
  60 C :   -0.187084
  61 C :   -0.131409
  62 C :   -0.192224
  63 C :   -0.176061
  64 C :   -0.212181
  65 H :    0.089357
  66 H :    0.093505
  67 H :    0.084982
  68 H :    0.089125
  69 H :    0.080762
  70 H :    0.085911
  71 H :    0.095389
  72 H :    0.089512
  73 H :    0.081347
  74 H :    0.109360
  75 C :   -0.229354
  76 C :   -0.120722
  77 C :   -0.178555
  78 C :   -0.196966
  79 C :   -0.158811
  80 H :    0.097988
  81 H :    0.078404
  82 H :    0.062711
  83 H :    0.092526
  84 H :    0.085447
  85 H :    0.097749
  86 H :    0.090151
  87 H :    0.090927
  88 H :    0.100408
  89 H :    0.086681
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253977
   1 C :   -0.228066
   2 C :   -0.243316
   3 C :   -0.245613
   4 C :   -0.246704
   5 H :    0.126109
   6 H :    0.120873
   7 H :    0.117684
   8 H :    0.118437
   9 H :    0.124760
  10 H :    0.126859
  11 H :    0.116203
  12 H :    0.116773
  13 H :    0.118742
  14 H :    0.126019
  15 C :   -0.242310
  16 C :   -0.245778
  17 C :   -0.266380
  18 C :   -0.235470
  19 C :   -0.243204
  20 H :    0.117410
  21 H :    0.118908
  22 H :    0.134447
  23 H :    0.126624
  24 H :    0.125910
  25 H :    0.120594
  26 H :    0.117346
  27 H :    0.125570
  28 H :    0.119473
  29 H :    0.128048
  30 C :   -0.227817
  31 C :   -0.235838
  32 C :   -0.269189
  33 C :   -0.240169
  34 C :   -0.250110
  35 H :    0.126927
  36 H :    0.123929
  37 H :    0.120072
  38 H :    0.117438
  39 H :    0.125629
  40 H :    0.123090
  41 H :    0.121806
  42 H :    0.122866
  43 H :    0.123551
  44 H :    0.119273
  45 C :   -0.245774
  46 C :   -0.256272
  47 C :   -0.279326
  48 C :   -0.219256
  49 C :   -0.230271
  50 H :    0.123005
  51 H :    0.125085
  52 H :    0.131462
  53 H :    0.128505
  54 H :    0.130697
  55 H :    0.122737
  56 H :    0.124562
  57 H :    0.119012
  58 H :    0.122384
  59 H :    0.107229
  60 C :   -0.256855
  61 C :   -0.242221
  62 C :   -0.253470
  63 C :   -0.241709
  64 C :   -0.254869
  65 H :    0.124386
  66 H :    0.124425
  67 H :    0.126296
  68 H :    0.123369
  69 H :    0.122688
  70 H :    0.114490
  71 H :    0.123968
  72 H :    0.124867
  73 H :    0.130305
  74 H :    0.134200
  75 C :   -0.241546
  76 C :   -0.253345
  77 C :   -0.238055
  78 C :   -0.236491
  79 C :   -0.236871
  80 H :    0.116370
  81 H :    0.120928
  82 H :    0.121480
  83 H :    0.113694
  84 H :    0.121962
  85 H :    0.122672
  86 H :    0.120646
  87 H :    0.121360
  88 H :    0.120949
  89 H :    0.125169

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.779105  s :     2.779105
      pz      :     0.995769  p :     2.994922
      px      :     1.000672
      py      :     0.998481
      dz2     :     0.076976  d :     0.431949
      dxz     :     0.091945
      dyz     :     0.101329
      dx2y2   :     0.050156
      dxy     :     0.111543
      f0      :     0.008316  f :     0.048001
      f+1     :     0.004295
      f-1     :     0.008268
      f+2     :     0.007791
      f-2     :     0.006960
      f+3     :     0.005537
      f-3     :     0.006834
  1 C s       :     2.772752  s :     2.772752
      pz      :     1.001271  p :     3.005188
      px      :     1.016519
      py      :     0.987397
      dz2     :     0.078114  d :     0.405710
      dxz     :     0.047314
      dyz     :     0.110932
      dx2y2   :     0.102906
      dxy     :     0.066443
      f0      :     0.005122  f :     0.044416
      f+1     :     0.005266
      f-1     :     0.007528
      f+2     :     0.006475
      f-2     :     0.007268
      f+3     :     0.007440
      f-3     :     0.005318
  2 C s       :     2.776452  s :     2.776452
      pz      :     1.006690  p :     3.013476
      px      :     1.011813
      py      :     0.994973
      dz2     :     0.090485  d :     0.407485
      dxz     :     0.089714
      dyz     :     0.064261
      dx2y2   :     0.065462
      dxy     :     0.097564
      f0      :     0.006257  f :     0.045903
      f+1     :     0.007115
      f-1     :     0.007237
      f+2     :     0.008716
      f-2     :     0.004456
      f+3     :     0.005055
      f-3     :     0.007066
  3 C s       :     2.789293  s :     2.789293
      pz      :     1.003264  p :     3.005418
      px      :     1.015841
      py      :     0.986314
      dz2     :     0.083023  d :     0.408086
      dxz     :     0.068989
      dyz     :     0.111388
      dx2y2   :     0.067233
      dxy     :     0.077453
      f0      :     0.007505  f :     0.042816
      f+1     :     0.004870
      f-1     :     0.007552
      f+2     :     0.005575
      f-2     :     0.007558
      f+3     :     0.004134
      f-3     :     0.005622
  4 C s       :     2.779413  s :     2.779413
      pz      :     1.003166  p :     3.002994
      px      :     1.007640
      py      :     0.992187
      dz2     :     0.080989  d :     0.417836
      dxz     :     0.070550
      dyz     :     0.086864
      dx2y2   :     0.103902
      dxy     :     0.075531
      f0      :     0.003567  f :     0.046460
      f+1     :     0.006992
      f-1     :     0.007813
      f+2     :     0.007700
      f-2     :     0.006800
      f+3     :     0.007028
      f-3     :     0.006560
  5 H s       :     0.815468  s :     0.815468
      pz      :     0.020169  p :     0.058423
      px      :     0.021088
      py      :     0.017166
  6 H s       :     0.815063  s :     0.815063
      pz      :     0.016685  p :     0.064064
      px      :     0.025336
      py      :     0.022043
  7 H s       :     0.813247  s :     0.813247
      pz      :     0.030686  p :     0.069069
      px      :     0.016237
      py      :     0.022146
  8 H s       :     0.811209  s :     0.811209
      pz      :     0.017978  p :     0.070355
      px      :     0.037130
      py      :     0.015246
  9 H s       :     0.809399  s :     0.809399
      pz      :     0.028095  p :     0.065841
      px      :     0.023632
      py      :     0.014114
 10 H s       :     0.808427  s :     0.808427
      pz      :     0.013991  p :     0.064714
      px      :     0.024602
      py      :     0.026121
 11 H s       :     0.821130  s :     0.821130
      pz      :     0.013289  p :     0.062667
      px      :     0.032552
      py      :     0.016826
 12 H s       :     0.817373  s :     0.817373
      pz      :     0.023879  p :     0.065854
      px      :     0.017945
      py      :     0.024030
 13 H s       :     0.815562  s :     0.815562
      pz      :     0.014408  p :     0.065697
      px      :     0.035823
      py      :     0.015466
 14 H s       :     0.810516  s :     0.810516
      pz      :     0.028644  p :     0.063465
      px      :     0.020632
      py      :     0.014189
 15 C s       :     2.775999  s :     2.775999
      pz      :     1.005940  p :     2.997521
      px      :     0.991067
      py      :     1.000515
      dz2     :     0.096888  d :     0.422901
      dxz     :     0.097686
      dyz     :     0.040216
      dx2y2   :     0.111359
      dxy     :     0.076752
      f0      :     0.005085  f :     0.045889
      f+1     :     0.007301
      f-1     :     0.005701
      f+2     :     0.005121
      f-2     :     0.007759
      f+3     :     0.008006
      f-3     :     0.006916
 16 C s       :     2.767988  s :     2.767988
      pz      :     1.004792  p :     2.997606
      px      :     0.992964
      py      :     0.999850
      dz2     :     0.101397  d :     0.430223
      dxz     :     0.064694
      dyz     :     0.077504
      dx2y2   :     0.072687
      dxy     :     0.113942
      f0      :     0.006286  f :     0.049961
      f+1     :     0.004420
      f-1     :     0.008206
      f+2     :     0.006284
      f-2     :     0.008902
      f+3     :     0.009429
      f-3     :     0.006435
 17 C s       :     2.754438  s :     2.754438
      pz      :     1.016938  p :     3.012780
      px      :     0.984945
      py      :     1.010897
      dz2     :     0.067768  d :     0.449463
      dxz     :     0.117168
      dyz     :     0.079255
      dx2y2   :     0.109772
      dxy     :     0.075500
      f0      :     0.006787  f :     0.049699
      f+1     :     0.007660
      f-1     :     0.005544
      f+2     :     0.007430
      f-2     :     0.007086
      f+3     :     0.007664
      f-3     :     0.007528
 18 C s       :     2.774339  s :     2.774339
      pz      :     1.008199  p :     2.995012
      px      :     0.989779
      py      :     0.997035
      dz2     :     0.113720  d :     0.420135
      dxz     :     0.069814
      dyz     :     0.044267
      dx2y2   :     0.089200
      dxy     :     0.103135
      f0      :     0.005757  f :     0.045983
      f+1     :     0.005546
      f-1     :     0.004273
      f+2     :     0.008252
      f-2     :     0.007742
      f+3     :     0.008363
      f-3     :     0.006051
 19 C s       :     2.773182  s :     2.773182
      pz      :     1.004734  p :     3.005062
      px      :     0.994385
      py      :     1.005943
      dz2     :     0.068436  d :     0.418280
      dxz     :     0.089765
      dyz     :     0.097038
      dx2y2   :     0.074821
      dxy     :     0.088220
      f0      :     0.006453  f :     0.046680
      f+1     :     0.006114
      f-1     :     0.007309
      f+2     :     0.006131
      f-2     :     0.006541
      f+3     :     0.005766
      f-3     :     0.008366
 20 H s       :     0.816461  s :     0.816461
      pz      :     0.032952  p :     0.066129
      px      :     0.017762
      py      :     0.015415
 21 H s       :     0.816962  s :     0.816962
      pz      :     0.013548  p :     0.064130
      px      :     0.014849
      py      :     0.035733
 22 H s       :     0.803224  s :     0.803224
      pz      :     0.015076  p :     0.062329
      px      :     0.020716
      py      :     0.026537
 23 H s       :     0.808225  s :     0.808225
      pz      :     0.035122  p :     0.065151
      px      :     0.015148
      py      :     0.014882
 24 H s       :     0.809322  s :     0.809322
      pz      :     0.024302  p :     0.064768
      px      :     0.025466
      py      :     0.015000
 25 H s       :     0.811522  s :     0.811522
      pz      :     0.018555  p :     0.067884
      px      :     0.016393
      py      :     0.032936
 26 H s       :     0.814914  s :     0.814914
      pz      :     0.038181  p :     0.067740
      px      :     0.014220
      py      :     0.015339
 27 H s       :     0.814055  s :     0.814055
      pz      :     0.013548  p :     0.060376
      px      :     0.017625
      py      :     0.029203
 28 H s       :     0.814883  s :     0.814883
      pz      :     0.027958  p :     0.065644
      px      :     0.015919
      py      :     0.021766
 29 H s       :     0.810015  s :     0.810015
      pz      :     0.016410  p :     0.061937
      px      :     0.027233
      py      :     0.018295
 30 C s       :     2.774210  s :     2.774210
      pz      :     0.993462  p :     2.984552
      px      :     1.005611
      py      :     0.985479
      dz2     :     0.082119  d :     0.422553
      dxz     :     0.068541
      dyz     :     0.085842
      dx2y2   :     0.078379
      dxy     :     0.107671
      f0      :     0.005638  f :     0.046502
      f+1     :     0.005278
      f-1     :     0.005491
      f+2     :     0.003725
      f-2     :     0.009090
      f+3     :     0.009682
      f-3     :     0.007598
 31 C s       :     2.741038  s :     2.741038
      pz      :     0.994982  p :     3.002118
      px      :     1.017274
      py      :     0.989862
      dz2     :     0.095605  d :     0.441871
      dxz     :     0.093405
      dyz     :     0.054822
      dx2y2   :     0.077508
      dxy     :     0.120530
      f0      :     0.007356  f :     0.050811
      f+1     :     0.005472
      f-1     :     0.004601
      f+2     :     0.009059
      f-2     :     0.007007
      f+3     :     0.009503
      f-3     :     0.007813
 32 C s       :     2.738086  s :     2.738086
      pz      :     1.000944  p :     3.010341
      px      :     1.022719
      py      :     0.986678
      dz2     :     0.064858  d :     0.465565
      dxz     :     0.109205
      dyz     :     0.075518
      dx2y2   :     0.111901
      dxy     :     0.104083
      f0      :     0.005137  f :     0.055198
      f+1     :     0.008915
      f-1     :     0.004746
      f+2     :     0.009368
      f-2     :     0.005355
      f+3     :     0.008321
      f-3     :     0.013356
 33 C s       :     2.789310  s :     2.789310
      pz      :     1.006655  p :     2.984603
      px      :     0.980100
      py      :     0.997847
      dz2     :     0.075593  d :     0.421602
      dxz     :     0.073875
      dyz     :     0.077540
      dx2y2   :     0.093190
      dxy     :     0.101405
      f0      :     0.004724  f :     0.044654
      f+1     :     0.004057
      f-1     :     0.007680
      f+2     :     0.004852
      f-2     :     0.006929
      f+3     :     0.007139
      f-3     :     0.009274
 34 C s       :     2.762111  s :     2.762111
      pz      :     1.009164  p :     3.009945
      px      :     1.000716
      py      :     1.000065
      dz2     :     0.067087  d :     0.429090
      dxz     :     0.057758
      dyz     :     0.100023
      dx2y2   :     0.094738
      dxy     :     0.109484
      f0      :     0.007590  f :     0.048964
      f+1     :     0.003809
      f-1     :     0.004099
      f+2     :     0.004261
      f-2     :     0.007808
      f+3     :     0.013196
      f-3     :     0.008202
 35 H s       :     0.809444  s :     0.809444
      pz      :     0.016251  p :     0.063629
      px      :     0.024435
      py      :     0.022943
 36 H s       :     0.811009  s :     0.811009
      pz      :     0.033058  p :     0.065063
      px      :     0.016413
      py      :     0.015591
 37 H s       :     0.805267  s :     0.805267
      pz      :     0.020618  p :     0.074660
      px      :     0.023380
      py      :     0.030662
 38 H s       :     0.810043  s :     0.810043
      pz      :     0.036902  p :     0.072518
      px      :     0.017654
      py      :     0.017962
 39 H s       :     0.808332  s :     0.808332
      pz      :     0.021383  p :     0.066039
      px      :     0.014950
      py      :     0.029706
 40 H s       :     0.807717  s :     0.807717
      pz      :     0.031726  p :     0.069192
      px      :     0.021421
      py      :     0.016045
 41 H s       :     0.816643  s :     0.816643
      pz      :     0.031496  p :     0.061551
      px      :     0.015342
      py      :     0.014713
 42 H s       :     0.819588  s :     0.819588
      pz      :     0.016160  p :     0.057546
      px      :     0.026824
      py      :     0.014562
 43 H s       :     0.806412  s :     0.806412
      pz      :     0.036198  p :     0.070037
      px      :     0.017321
      py      :     0.016518
 44 H s       :     0.811832  s :     0.811832
      pz      :     0.025610  p :     0.068895
      px      :     0.016130
      py      :     0.027155
 45 C s       :     2.777452  s :     2.777452
      pz      :     0.982332  p :     2.988444
      px      :     0.999524
      py      :     1.006588
      dz2     :     0.071480  d :     0.433305
      dxz     :     0.097558
      dyz     :     0.104289
      dx2y2   :     0.070256
      dxy     :     0.089722
      f0      :     0.007418  f :     0.046572
      f+1     :     0.007305
      f-1     :     0.005662
      f+2     :     0.007477
      f-2     :     0.005507
      f+3     :     0.008961
      f-3     :     0.004242
 46 C s       :     2.757536  s :     2.757536
      pz      :     1.001829  p :     2.994619
      px      :     1.001002
      py      :     0.991788
      dz2     :     0.107309  d :     0.451628
      dxz     :     0.106516
      dyz     :     0.082826
      dx2y2   :     0.059830
      dxy     :     0.095148
      f0      :     0.010069  f :     0.052488
      f+1     :     0.008870
      f-1     :     0.006194
      f+2     :     0.008249
      f-2     :     0.010039
      f+3     :     0.004596
      f-3     :     0.004472
 47 C s       :     2.751185  s :     2.751185
      pz      :     0.984600  p :     2.996705
      px      :     1.009819
      py      :     1.002286
      dz2     :     0.102222  d :     0.477373
      dxz     :     0.104636
      dyz     :     0.093876
      dx2y2   :     0.097827
      dxy     :     0.078812
      f0      :     0.008337  f :     0.054063
      f+1     :     0.010097
      f-1     :     0.005480
      f+2     :     0.006127
      f-2     :     0.009859
      f+3     :     0.006473
      f-3     :     0.007689
 48 C s       :     2.786161  s :     2.786161
      pz      :     0.977240  p :     2.991833
      px      :     1.001511
      py      :     1.013082
      dz2     :     0.085987  d :     0.398581
      dxz     :     0.076443
      dyz     :     0.085853
      dx2y2   :     0.059351
      dxy     :     0.090948
      f0      :     0.006049  f :     0.042681
      f+1     :     0.009374
      f-1     :     0.004632
      f+2     :     0.007605
      f-2     :     0.003999
      f+3     :     0.005514
      f-3     :     0.005508
 49 C s       :     2.769508  s :     2.769508
      pz      :     0.986301  p :     3.013564
      px      :     1.013690
      py      :     1.013573
      dz2     :     0.085704  d :     0.402254
      dxz     :     0.104570
      dyz     :     0.052821
      dx2y2   :     0.105337
      dxy     :     0.053822
      f0      :     0.006469  f :     0.044945
      f+1     :     0.006681
      f-1     :     0.007418
      f+2     :     0.004916
      f-2     :     0.006819
      f+3     :     0.005545
      f-3     :     0.007097
 50 H s       :     0.814085  s :     0.814085
      pz      :     0.025664  p :     0.062910
      px      :     0.014128
      py      :     0.023117
 51 H s       :     0.816657  s :     0.816657
      pz      :     0.016119  p :     0.058257
      px      :     0.018516
      py      :     0.023622
 52 H s       :     0.806383  s :     0.806383
      pz      :     0.016342  p :     0.062155
      px      :     0.025312
      py      :     0.020500
 53 H s       :     0.810532  s :     0.810532
      pz      :     0.013606  p :     0.060963
      px      :     0.015378
      py      :     0.031979
 54 H s       :     0.811457  s :     0.811457
      pz      :     0.026138  p :     0.057846
      px      :     0.013691
      py      :     0.018018
 55 H s       :     0.810116  s :     0.810116
      pz      :     0.018458  p :     0.067148
      px      :     0.014507
      py      :     0.034182
 56 H s       :     0.814110  s :     0.814110
      pz      :     0.023094  p :     0.061328
      px      :     0.013391
      py      :     0.024843
 57 H s       :     0.815579  s :     0.815579
      pz      :     0.013887  p :     0.065409
      px      :     0.028019
      py      :     0.023503
 58 H s       :     0.812254  s :     0.812254
      pz      :     0.013865  p :     0.065362
      px      :     0.014926
      py      :     0.036571
 59 H s       :     0.816916  s :     0.816916
      pz      :     0.027162  p :     0.075855
      px      :     0.029217
      py      :     0.019476
 60 C s       :     2.772243  s :     2.772243
      pz      :     0.995251  p :     3.011444
      px      :     1.013294
      py      :     1.002899
      dz2     :     0.095774  d :     0.427844
      dxz     :     0.097835
      dyz     :     0.087134
      dx2y2   :     0.063434
      dxy     :     0.083668
      f0      :     0.006860  f :     0.045324
      f+1     :     0.005939
      f-1     :     0.010323
      f+2     :     0.006741
      f-2     :     0.005185
      f+3     :     0.006276
      f-3     :     0.003999
 61 C s       :     2.770654  s :     2.770654
      pz      :     0.987288  p :     3.003345
      px      :     1.000509
      py      :     1.015549
      dz2     :     0.099188  d :     0.420970
      dxz     :     0.065440
      dyz     :     0.105942
      dx2y2   :     0.084923
      dxy     :     0.065478
      f0      :     0.007925  f :     0.047252
      f+1     :     0.009118
      f-1     :     0.006749
      f+2     :     0.004797
      f-2     :     0.006842
      f+3     :     0.004838
      f-3     :     0.006983
 62 C s       :     2.774020  s :     2.774020
      pz      :     0.978979  p :     2.996388
      px      :     1.012230
      py      :     1.005179
      dz2     :     0.068221  d :     0.436711
      dxz     :     0.105967
      dyz     :     0.109988
      dx2y2   :     0.070292
      dxy     :     0.082243
      f0      :     0.008442  f :     0.046352
      f+1     :     0.005670
      f-1     :     0.006642
      f+2     :     0.005230
      f-2     :     0.007882
      f+3     :     0.005487
      f-3     :     0.006999
 63 C s       :     2.788861  s :     2.788861
      pz      :     0.995204  p :     3.003414
      px      :     1.006601
      py      :     1.001609
      dz2     :     0.110299  d :     0.405957
      dxz     :     0.063012
      dyz     :     0.090070
      dx2y2   :     0.084136
      dxy     :     0.058440
      f0      :     0.006337  f :     0.043477
      f+1     :     0.007812
      f-1     :     0.008220
      f+2     :     0.006047
      f-2     :     0.007484
      f+3     :     0.005674
      f-3     :     0.001903
 64 C s       :     2.792532  s :     2.792532
      pz      :     0.996084  p :     3.001717
      px      :     1.001133
      py      :     1.004500
      dz2     :     0.065042  d :     0.415723
      dxz     :     0.093168
      dyz     :     0.101384
      dx2y2   :     0.074232
      dxy     :     0.081897
      f0      :     0.007259  f :     0.044897
      f+1     :     0.004585
      f-1     :     0.008245
      f+2     :     0.005508
      f-2     :     0.007400
      f+3     :     0.003705
      f-3     :     0.008194
 65 H s       :     0.808647  s :     0.808647
      pz      :     0.014940  p :     0.066967
      px      :     0.021969
      py      :     0.030057
 66 H s       :     0.812408  s :     0.812408
      pz      :     0.019381  p :     0.063168
      px      :     0.028634
      py      :     0.015153
 67 H s       :     0.814305  s :     0.814305
      pz      :     0.011981  p :     0.059399
      px      :     0.031704
      py      :     0.015714
 68 H s       :     0.806118  s :     0.806118
      pz      :     0.026139  p :     0.070513
      px      :     0.017346
      py      :     0.027028
 69 H s       :     0.815224  s :     0.815224
      pz      :     0.022260  p :     0.062088
      px      :     0.018770
      py      :     0.021057
 70 H s       :     0.817199  s :     0.817199
      pz      :     0.022543  p :     0.068311
      px      :     0.027463
      py      :     0.018305
 71 H s       :     0.812869  s :     0.812869
      pz      :     0.013135  p :     0.063162
      px      :     0.017738
      py      :     0.032288
 72 H s       :     0.814389  s :     0.814389
      pz      :     0.012818  p :     0.060743
      px      :     0.035271
      py      :     0.012654
 73 H s       :     0.811223  s :     0.811223
      pz      :     0.022344  p :     0.058472
      px      :     0.018707
      py      :     0.017421
 74 H s       :     0.810374  s :     0.810374
      pz      :     0.014766  p :     0.055426
      px      :     0.028015
      py      :     0.012645
 75 C s       :     2.795728  s :     2.795728
      pz      :     0.998238  p :     2.997624
      px      :     0.983166
      py      :     1.016220
      dz2     :     0.099140  d :     0.406899
      dxz     :     0.096970
      dyz     :     0.041179
      dx2y2   :     0.101091
      dxy     :     0.068519
      f0      :     0.004597  f :     0.041295
      f+1     :     0.008301
      f-1     :     0.003961
      f+2     :     0.005479
      f-2     :     0.006295
      f+3     :     0.006052
      f-3     :     0.006610
 76 C s       :     2.760584  s :     2.760584
      pz      :     1.010469  p :     3.009778
      px      :     0.982292
      py      :     1.017017
      dz2     :     0.088997  d :     0.434880
      dxz     :     0.104600
      dyz     :     0.080915
      dx2y2   :     0.050473
      dxy     :     0.109894
      f0      :     0.009206  f :     0.048102
      f+1     :     0.008498
      f-1     :     0.004963
      f+2     :     0.006616
      f-2     :     0.006619
      f+3     :     0.007269
      f-3     :     0.004930
 77 C s       :     2.780651  s :     2.780651
      pz      :     1.021297  p :     3.008194
      px      :     0.972666
      py      :     1.014232
      dz2     :     0.086421  d :     0.404920
      dxz     :     0.095934
      dyz     :     0.064310
      dx2y2   :     0.085744
      dxy     :     0.072511
      f0      :     0.005948  f :     0.044290
      f+1     :     0.007470
      f-1     :     0.006903
      f+2     :     0.005357
      f-2     :     0.008256
      f+3     :     0.005064
      f-3     :     0.005291
 78 C s       :     2.803139  s :     2.803139
      pz      :     1.004738  p :     2.997236
      px      :     0.973472
      py      :     1.019025
      dz2     :     0.098223  d :     0.396131
      dxz     :     0.073198
      dyz     :     0.063136
      dx2y2   :     0.075322
      dxy     :     0.086252
      f0      :     0.004839  f :     0.039985
      f+1     :     0.005945
      f-1     :     0.006766
      f+2     :     0.006995
      f-2     :     0.004327
      f+3     :     0.007000
      f-3     :     0.004113
 79 C s       :     2.799623  s :     2.799623
      pz      :     1.001740  p :     3.008137
      px      :     0.991108
      py      :     1.015289
      dz2     :     0.068419  d :     0.387218
      dxz     :     0.101939
      dyz     :     0.075506
      dx2y2   :     0.058583
      dxy     :     0.082771
      f0      :     0.008222  f :     0.041892
      f+1     :     0.006227
      f-1     :     0.003519
      f+2     :     0.006772
      f-2     :     0.007639
      f+3     :     0.005250
      f-3     :     0.004263
 80 H s       :     0.817302  s :     0.817302
      pz      :     0.034817  p :     0.066328
      px      :     0.015192
      py      :     0.016319
 81 H s       :     0.818670  s :     0.818670
      pz      :     0.013750  p :     0.060402
      px      :     0.013040
      py      :     0.033612
 82 H s       :     0.811911  s :     0.811911
      pz      :     0.015129  p :     0.066609
      px      :     0.021504
      py      :     0.029976
 83 H s       :     0.815017  s :     0.815017
      pz      :     0.026092  p :     0.071289
      px      :     0.022490
      py      :     0.022708
 84 H s       :     0.808360  s :     0.808360
      pz      :     0.026512  p :     0.069678
      px      :     0.021317
      py      :     0.021849
 85 H s       :     0.815862  s :     0.815862
      pz      :     0.013033  p :     0.061466
      px      :     0.014721
      py      :     0.033712
 86 H s       :     0.817107  s :     0.817107
      pz      :     0.031852  p :     0.062246
      px      :     0.013324
      py      :     0.017071
 87 H s       :     0.817901  s :     0.817901
      pz      :     0.012924  p :     0.060739
      px      :     0.017348
      py      :     0.030467
 88 H s       :     0.816004  s :     0.816004
      pz      :     0.015946  p :     0.063047
      px      :     0.016115
      py      :     0.030986
 89 H s       :     0.813891  s :     0.813891
      pz      :     0.019369  p :     0.060940
      px      :     0.022311
      py      :     0.019259


                      *****************************
                      * 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      6.1960     6.0000    -0.1960     4.0024     3.6785     0.3238
  1 C      6.1515     6.0000    -0.1515     4.0352     3.7179     0.3173
  2 C      6.1325     6.0000    -0.1325     3.9937     3.6734     0.3203
  3 C      6.2319     6.0000    -0.2319     3.9968     3.6606     0.3362
  4 C      6.1105     6.0000    -0.1105     3.9626     3.6419     0.3207
  5 H      0.9136     1.0000     0.0864     0.9842     0.9306     0.0535
  6 H      0.9204     1.0000     0.0796     0.9847     0.9323     0.0523
  7 H      0.9130     1.0000     0.0870     0.9905     0.9408     0.0497
  8 H      0.9142     1.0000     0.0858     0.9925     0.9421     0.0504
  9 H      0.9124     1.0000     0.0876     0.9866     0.9358     0.0508
 10 H      0.9159     1.0000     0.0841     0.9913     0.9378     0.0535
 11 H      0.9121     1.0000     0.0879     0.9829     0.9290     0.0539
 12 H      0.9277     1.0000     0.0723     0.9934     0.9375     0.0559
 13 H      0.9098     1.0000     0.0902     0.9865     0.9358     0.0508
 14 H      0.9409     1.0000     0.0591     0.9972     0.9426     0.0546
 15 C      6.1919     6.0000    -0.1919     4.0080     3.6807     0.3274
 16 C      6.1209     6.0000    -0.1209     4.0026     3.6849     0.3177
 17 C      6.1955     6.0000    -0.1955     4.0017     3.6820     0.3197
 18 C      6.1918     6.0000    -0.1918     4.0090     3.6836     0.3254
 19 C      6.1344     6.0000    -0.1344     3.9973     3.6777     0.3196
 20 H      0.9278     1.0000     0.0722     0.9902     0.9367     0.0535
 21 H      0.9040     1.0000     0.0960     0.9831     0.9314     0.0517
 22 H      0.9175     1.0000     0.0825     0.9872     0.9343     0.0530
 23 H      0.9038     1.0000     0.0962     0.9839     0.9333     0.0506
 24 H      0.9224     1.0000     0.0776     0.9838     0.9300     0.0537
 25 H      0.9263     1.0000     0.0737     0.9910     0.9372     0.0538
 26 H      0.9036     1.0000     0.0964     0.9824     0.9322     0.0502
 27 H      0.9237     1.0000     0.0763     0.9902     0.9351     0.0552
 28 H      0.9189     1.0000     0.0811     0.9948     0.9428     0.0520
 29 H      0.9142     1.0000     0.0858     0.9886     0.9355     0.0531
 30 C      6.1901     6.0000    -0.1901     4.0307     3.7060     0.3247
 31 C      6.1250     6.0000    -0.1250     4.0308     3.7214     0.3094
 32 C      6.1702     6.0000    -0.1702     4.0049     3.6933     0.3116
 33 C      6.2453     6.0000    -0.2453     3.9748     3.6316     0.3432
 34 C      6.1376     6.0000    -0.1376     3.9877     3.6720     0.3157
 35 H      0.9213     1.0000     0.0787     0.9921     0.9386     0.0536
 36 H      0.8923     1.0000     0.1077     0.9791     0.9294     0.0497
 37 H      0.9307     1.0000     0.0693     0.9947     0.9449     0.0499
 38 H      0.8942     1.0000     0.1058     0.9785     0.9308     0.0476
 39 H      0.9107     1.0000     0.0893     0.9801     0.9301     0.0499
 40 H      0.9231     1.0000     0.0769     0.9905     0.9398     0.0507
 41 H      0.9228     1.0000     0.0772     0.9861     0.9311     0.0549
 42 H      0.9107     1.0000     0.0893     0.9757     0.9196     0.0561
 43 H      0.9251     1.0000     0.0749     0.9947     0.9439     0.0509
 44 H      0.9005     1.0000     0.0995     0.9825     0.9334     0.0491
 45 C      6.2022     6.0000    -0.2022     4.0046     3.6779     0.3267
 46 C      6.1387     6.0000    -0.1387     4.0115     3.7015     0.3100
 47 C      6.1816     6.0000    -0.1816     3.9887     3.6738     0.3149
 48 C      6.1681     6.0000    -0.1681     4.0190     3.6950     0.3240
 49 C      6.1567     6.0000    -0.1567     3.9773     3.6597     0.3176
 50 H      0.9186     1.0000     0.0814     0.9872     0.9333     0.0539
 51 H      0.9142     1.0000     0.0858     0.9821     0.9274     0.0547
 52 H      0.9159     1.0000     0.0841     0.9844     0.9323     0.0522
 53 H      0.9135     1.0000     0.0865     0.9849     0.9331     0.0518
 54 H      0.9243     1.0000     0.0757     0.9788     0.9235     0.0552
 55 H      0.9141     1.0000     0.0859     0.9820     0.9305     0.0515
 56 H      0.9103     1.0000     0.0897     0.9838     0.9309     0.0528
 57 H      0.9066     1.0000     0.0934     0.9856     0.9342     0.0514
 58 H      0.9267     1.0000     0.0733     0.9916     0.9390     0.0526
 59 H      0.9087     1.0000     0.0913     0.9896     0.9416     0.0481
 60 C      6.1871     6.0000    -0.1871     3.9944     3.6660     0.3284
 61 C      6.1314     6.0000    -0.1314     4.0175     3.7016     0.3159
 62 C      6.1922     6.0000    -0.1922     3.9982     3.6738     0.3244
 63 C      6.1761     6.0000    -0.1761     4.0153     3.6895     0.3259
 64 C      6.2122     6.0000    -0.2122     3.9757     3.6398     0.3359
 65 H      0.9106     1.0000     0.0894     0.9883     0.9359     0.0524
 66 H      0.9065     1.0000     0.0935     0.9817     0.9285     0.0531
 67 H      0.9150     1.0000     0.0850     0.9844     0.9315     0.0529
 68 H      0.9109     1.0000     0.0891     0.9915     0.9416     0.0499
 69 H      0.9192     1.0000     0.0808     0.9844     0.9302     0.0542
 70 H      0.9141     1.0000     0.0859     0.9824     0.9313     0.0512
 71 H      0.9046     1.0000     0.0954     0.9825     0.9300     0.0524
 72 H      0.9105     1.0000     0.0895     0.9873     0.9341     0.0533
 73 H      0.9187     1.0000     0.0813     0.9892     0.9323     0.0570
 74 H      0.8906     1.0000     0.1094     0.9761     0.9216     0.0545
 75 C      6.2294     6.0000    -0.2294     3.9893     3.6539     0.3354
 76 C      6.1207     6.0000    -0.1207     3.9726     3.6604     0.3121
 77 C      6.1786     6.0000    -0.1786     4.0154     3.6939     0.3215
 78 C      6.1970     6.0000    -0.1970     3.9940     3.6624     0.3316
 79 C      6.1588     6.0000    -0.1588     3.9956     3.6710     0.3246
 80 H      0.9020     1.0000     0.0980     0.9789     0.9263     0.0526
 81 H      0.9216     1.0000     0.0784     0.9789     0.9226     0.0564
 82 H      0.9373     1.0000     0.0627     0.9919     0.9387     0.0532
 83 H      0.9075     1.0000     0.0925     0.9886     0.9397     0.0489
 84 H      0.9146     1.0000     0.0854     0.9863     0.9349     0.0514
 85 H      0.9023     1.0000     0.0977     0.9838     0.9316     0.0522
 86 H      0.9098     1.0000     0.0902     0.9820     0.9282     0.0538
 87 H      0.9091     1.0000     0.0909     0.9822     0.9279     0.0542
 88 H      0.8996     1.0000     0.1004     0.9817     0.9303     0.0513
 89 H      0.9133     1.0000     0.0867     0.9867     0.9337     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9037 B(  0-C ,  4-C ) :   0.9019 B(  0-C ,  5-H ) :   0.9491 
B(  0-C ,  6-H ) :   0.9535 B(  1-C ,  2-C ) :   0.9241 B(  1-C ,  7-H ) :   0.9561 
B(  1-C ,  8-H ) :   0.9545 B(  2-C ,  3-C ) :   0.8904 B(  2-C ,  9-H ) :   0.9476 
B(  2-C , 10-H ) :   0.9415 B(  3-C ,  4-C ) :   0.8937 B(  3-C , 11-H ) :   0.9469 
B(  3-C , 12-H ) :   0.9553 B(  4-C , 13-H ) :   0.9440 B(  4-C , 14-H ) :   0.9559 
B( 15-C , 16-C ) :   0.8990 B( 15-C , 19-C ) :   0.9001 B( 15-C , 20-H ) :   0.9600 
B( 15-C , 21-H ) :   0.9514 B( 16-C , 17-C ) :   0.9233 B( 16-C , 22-H ) :   0.9514 
B( 16-C , 23-H ) :   0.9477 B( 17-C , 18-C ) :   0.8945 B( 17-C , 24-H ) :   0.9504 
B( 17-C , 25-H ) :   0.9490 B( 18-C , 19-C ) :   0.9083 B( 18-C , 26-H ) :   0.9538 
B( 18-C , 27-H ) :   0.9549 B( 19-C , 28-H ) :   0.9536 B( 19-C , 29-H ) :   0.9535 
B( 30-C , 31-C ) :   0.9116 B( 30-C , 34-C ) :   0.9226 B( 30-C , 35-H ) :   0.9488 
B( 30-C , 36-H ) :   0.9451 B( 31-C , 32-C ) :   0.9327 B( 31-C , 37-H ) :   0.9662 
B( 31-C , 38-H ) :   0.9507 B( 32-C , 33-C ) :   0.8837 B( 32-C , 39-H ) :   0.9511 
B( 32-C , 40-H ) :   0.9577 B( 33-C , 34-C ) :   0.8985 B( 33-C , 41-H ) :   0.9520 
B( 33-C , 42-H ) :   0.9446 B( 34-C , 43-H ) :   0.9535 B( 34-C , 44-H ) :   0.9468 
B( 45-C , 46-C ) :   0.9161 B( 45-C , 49-C ) :   0.8928 B( 45-C , 50-H ) :   0.9543 
B( 45-C , 51-H ) :   0.9489 B( 46-C , 47-C ) :   0.9124 B( 46-C , 52-H ) :   0.9530 
B( 46-C , 53-H ) :   0.9490 B( 47-C , 48-C ) :   0.9053 B( 47-C , 54-H ) :   0.9553 
B( 47-C , 55-H ) :   0.9532 B( 48-C , 49-C ) :   0.9047 B( 48-C , 56-H ) :   0.9523 
B( 48-C , 57-H ) :   0.9505 B( 49-C , 58-H ) :   0.9515 B( 49-C , 59-H ) :   0.9521 
B( 60-C , 61-C ) :   0.9215 B( 60-C , 64-C ) :   0.8802 B( 60-C , 65-H ) :   0.9549 
B( 60-C , 66-H ) :   0.9532 B( 61-C , 62-C ) :   0.9084 B( 61-C , 67-H ) :   0.9475 
B( 61-C , 68-H ) :   0.9526 B( 62-C , 63-C ) :   0.9076 B( 62-C , 69-H ) :   0.9554 
B( 62-C , 70-H ) :   0.9567 B( 63-C , 64-C ) :   0.9162 B( 63-C , 71-H ) :   0.9477 
B( 63-C , 72-H ) :   0.9496 B( 64-C , 73-H ) :   0.9483 B( 64-C , 74-H ) :   0.9395 
B( 75-C , 76-C ) :   0.8830 B( 75-C , 79-C ) :   0.9029 B( 75-C , 80-H ) :   0.9482 
B( 75-C , 81-H ) :   0.9556 B( 76-C , 77-C ) :   0.9102 B( 76-C , 82-H ) :   0.9621 
B( 76-C , 83-H ) :   0.9510 B( 77-C , 78-C ) :   0.8980 B( 77-C , 84-H ) :   0.9590 
B( 77-C , 85-H ) :   0.9429 B( 78-C , 79-C ) :   0.9069 B( 78-C , 86-H ) :   0.9510 
B( 78-C , 87-H ) :   0.9465 B( 79-C , 88-H ) :   0.9409 B( 79-C , 89-H ) :   0.9478 



                *******************************************
                * 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 :   -0.239084
   1 C :   -0.209056
   2 C :   -0.181965
   3 C :   -0.281753
   4 C :   -0.169193
   5 H :    0.111838
   6 H :    0.104080
   7 H :    0.112307
   8 H :    0.112106
   9 H :    0.109896
  10 H :    0.107651
  11 H :    0.112727
  12 H :    0.106046
  13 H :    0.113729
  14 H :    0.089199
  15 C :   -0.242775
  16 C :   -0.168082
  17 C :   -0.249935
  18 C :   -0.244537
  19 C :   -0.187433
  20 H :    0.101022
  21 H :    0.118300
  22 H :    0.104678
  23 H :    0.117535
  24 H :    0.106405
  25 H :    0.103967
  26 H :    0.125066
  27 H :    0.103850
  28 H :    0.104551
  29 H :    0.110935
  30 C :   -0.233279
  31 C :   -0.188308
  32 C :   -0.219952
  33 C :   -0.284559
  34 C :   -0.189668
  35 H :    0.105327
  36 H :    0.127362
  37 H :    0.099420
  38 H :    0.125946
  39 H :    0.113641
  40 H :    0.105331
  41 H :    0.101114
  42 H :    0.116099
  43 H :    0.102539
  44 H :    0.119403
  45 C :   -0.248955
  46 C :   -0.190005
  47 C :   -0.235375
  48 C :   -0.216618
  49 C :   -0.215140
  50 H :    0.108696
  51 H :    0.111328
  52 H :    0.108571
  53 H :    0.110845
  54 H :    0.104038
  55 H :    0.112784
  56 H :    0.113512
  57 H :    0.117070
  58 H :    0.099292
  59 H :    0.119405
  60 C :   -0.241394
  61 C :   -0.182809
  62 C :   -0.243007
  63 C :   -0.219922
  64 C :   -0.258029
  65 H :    0.114806
  66 H :    0.118898
  67 H :    0.108236
  68 H :    0.112971
  69 H :    0.108622
  70 H :    0.111551
  71 H :    0.117041
  72 H :    0.113310
  73 H :    0.109687
  74 H :    0.129247
  75 C :   -0.266709
  76 C :   -0.185577
  77 C :   -0.228829
  78 C :   -0.240793
  79 C :   -0.210111
  80 H :    0.121211
  81 H :    0.105339
  82 H :    0.093231
  83 H :    0.116535
  84 H :    0.112577
  85 H :    0.119927
  86 H :    0.114760
  87 H :    0.115075
  88 H :    0.121349
  89 H :    0.110871
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.273416
   1 C :   -0.247199
   2 C :   -0.262554
   3 C :   -0.265937
   4 C :   -0.266351
   5 H :    0.137353
   6 H :    0.130913
   7 H :    0.126876
   8 H :    0.127309
   9 H :    0.134123
  10 H :    0.135838
  11 H :    0.126602
  12 H :    0.126061
  13 H :    0.128268
  14 H :    0.135995
  15 C :   -0.261671
  16 C :   -0.264813
  17 C :   -0.286510
  18 C :   -0.255714
  19 C :   -0.262551
  20 H :    0.126931
  21 H :    0.128822
  22 H :    0.144273
  23 H :    0.135816
  24 H :    0.136435
  25 H :    0.129803
  26 H :    0.126568
  27 H :    0.136161
  28 H :    0.128721
  29 H :    0.138289
  30 C :   -0.246472
  31 C :   -0.254463
  32 C :   -0.288906
  33 C :   -0.260061
  34 C :   -0.268723
  35 H :    0.138296
  36 H :    0.132740
  37 H :    0.129463
  38 H :    0.125729
  39 H :    0.134990
  40 H :    0.132401
  41 H :    0.132284
  42 H :    0.134083
  43 H :    0.133261
  44 H :    0.127699
  45 C :   -0.265920
  46 C :   -0.276551
  47 C :   -0.299786
  48 C :   -0.238655
  49 C :   -0.249054
  50 H :    0.133198
  51 H :    0.136346
  52 H :    0.141277
  53 H :    0.138673
  54 H :    0.142307
  55 H :    0.132417
  56 H :    0.134820
  57 H :    0.128695
  58 H :    0.131625
  59 H :    0.115193
  60 C :   -0.277535
  61 C :   -0.261366
  62 C :   -0.272987
  63 C :   -0.261723
  64 C :   -0.276117
  65 H :    0.134063
  66 H :    0.134422
  67 H :    0.136684
  68 H :    0.132318
  69 H :    0.134037
  70 H :    0.123636
  71 H :    0.133728
  72 H :    0.135540
  73 H :    0.140529
  74 H :    0.144747
  75 C :   -0.261093
  76 C :   -0.273125
  77 C :   -0.257588
  78 C :   -0.256295
  79 C :   -0.256598
  80 H :    0.125958
  81 H :    0.132279
  82 H :    0.130340
  83 H :    0.122564
  84 H :    0.130954
  85 H :    0.132769
  86 H :    0.131064
  87 H :    0.131996
  88 H :    0.130139
  89 H :    0.135312

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784869  s :     2.784869
      pz      :     1.001599  p :     3.018877
      px      :     1.010882
      py      :     1.006395
      dz2     :     0.078030  d :     0.421931
      dxz     :     0.087802
      dyz     :     0.098169
      dx2y2   :     0.050966
      dxy     :     0.106964
      f0      :     0.008265  f :     0.047739
      f+1     :     0.004316
      f-1     :     0.008279
      f+2     :     0.007885
      f-2     :     0.006684
      f+3     :     0.005517
      f-3     :     0.006792
  1 C s       :     2.778784  s :     2.778784
      pz      :     1.010328  p :     3.028534
      px      :     1.027733
      py      :     0.990473
      dz2     :     0.076483  d :     0.395745
      dxz     :     0.045621
      dyz     :     0.107992
      dx2y2   :     0.099537
      dxy     :     0.066111
      f0      :     0.005187  f :     0.044135
      f+1     :     0.005226
      f-1     :     0.007331
      f+2     :     0.006491
      f-2     :     0.007205
      f+3     :     0.007301
      f-3     :     0.005394
  2 C s       :     2.782659  s :     2.782659
      pz      :     1.015209  p :     3.037404
      px      :     1.022333
      py      :     0.999862
      dz2     :     0.087831  d :     0.396815
      dxz     :     0.085350
      dyz     :     0.065202
      dx2y2   :     0.064934
      dxy     :     0.093500
      f0      :     0.006411  f :     0.045675
      f+1     :     0.006859
      f-1     :     0.007178
      f+2     :     0.008692
      f-2     :     0.004520
      f+3     :     0.004965
      f-3     :     0.007050
  3 C s       :     2.796052  s :     2.796052
      pz      :     1.007269  p :     3.029228
      px      :     1.028649
      py      :     0.993310
      dz2     :     0.082499  d :     0.398148
      dxz     :     0.066904
      dyz     :     0.108194
      dx2y2   :     0.064897
      dxy     :     0.075654
      f0      :     0.007470  f :     0.042509
      f+1     :     0.004772
      f-1     :     0.007620
      f+2     :     0.005522
      f-2     :     0.007467
      f+3     :     0.004135
      f-3     :     0.005523
  4 C s       :     2.785523  s :     2.785523
      pz      :     1.013786  p :     3.027003
      px      :     1.018854
      py      :     0.994363
      dz2     :     0.079810  d :     0.407639
      dxz     :     0.067315
      dyz     :     0.084861
      dx2y2   :     0.100504
      dxy     :     0.075148
      f0      :     0.003535  f :     0.046186
      f+1     :     0.006762
      f-1     :     0.007953
      f+2     :     0.007620
      f-2     :     0.006801
      f+3     :     0.006972
      f-3     :     0.006542
  5 H s       :     0.803016  s :     0.803016
      pz      :     0.020498  p :     0.059630
      px      :     0.021408
      py      :     0.017724
  6 H s       :     0.803747  s :     0.803747
      pz      :     0.017234  p :     0.065341
      px      :     0.025564
      py      :     0.022543
  7 H s       :     0.802748  s :     0.802748
      pz      :     0.030952  p :     0.070375
      px      :     0.016886
      py      :     0.022537
  8 H s       :     0.801056  s :     0.801056
      pz      :     0.018546  p :     0.071635
      px      :     0.037205
      py      :     0.015884
  9 H s       :     0.798850  s :     0.798850
      pz      :     0.028387  p :     0.067027
      px      :     0.023925
      py      :     0.014716
 10 H s       :     0.798385  s :     0.798385
      pz      :     0.014541  p :     0.065777
      px      :     0.024898
      py      :     0.026338
 11 H s       :     0.809411  s :     0.809411
      pz      :     0.013902  p :     0.063986
      px      :     0.032713
      py      :     0.017371
 12 H s       :     0.806876  s :     0.806876
      pz      :     0.024143  p :     0.067063
      px      :     0.018522
      py      :     0.024398
 13 H s       :     0.804779  s :     0.804779
      pz      :     0.015134  p :     0.066953
      px      :     0.035763
      py      :     0.016056
 14 H s       :     0.799283  s :     0.799283
      pz      :     0.029013  p :     0.064722
      px      :     0.020902
      py      :     0.014807
 15 C s       :     2.782126  s :     2.782126
      pz      :     1.016465  p :     3.020526
      px      :     0.992794
      py      :     1.011267
      dz2     :     0.094000  d :     0.413428
      dxz     :     0.095181
      dyz     :     0.039842
      dx2y2   :     0.108699
      dxy     :     0.075706
      f0      :     0.005094  f :     0.045591
      f+1     :     0.007117
      f-1     :     0.005629
      f+2     :     0.005126
      f-2     :     0.007801
      f+3     :     0.008068
      f-3     :     0.006755
 16 C s       :     2.773809  s :     2.773809
      pz      :     1.013666  p :     3.021001
      px      :     1.001833
      py      :     1.005503
      dz2     :     0.098843  d :     0.420279
      dxz     :     0.064630
      dyz     :     0.073883
      dx2y2   :     0.072096
      dxy     :     0.110829
      f0      :     0.006217  f :     0.049723
      f+1     :     0.004365
      f-1     :     0.008150
      f+2     :     0.006247
      f-2     :     0.008912
      f+3     :     0.009483
      f-3     :     0.006349
 17 C s       :     2.760177  s :     2.760177
      pz      :     1.026271  p :     3.037257
      px      :     0.991413
      py      :     1.019573
      dz2     :     0.068935  d :     0.439697
      dxz     :     0.112864
      dyz     :     0.075648
      dx2y2   :     0.105876
      dxy     :     0.076373
      f0      :     0.006754  f :     0.049380
      f+1     :     0.007640
      f-1     :     0.005580
      f+2     :     0.007092
      f-2     :     0.007139
      f+3     :     0.007613
      f-3     :     0.007562
 18 C s       :     2.780625  s :     2.780625
      pz      :     1.018775  p :     3.018919
      px      :     0.993855
      py      :     1.006290
      dz2     :     0.109609  d :     0.410459
      dxz     :     0.068814
      dyz     :     0.043668
      dx2y2   :     0.087827
      dxy     :     0.100540
      f0      :     0.005475  f :     0.045712
      f+1     :     0.005653
      f-1     :     0.004258
      f+2     :     0.008252
      f-2     :     0.007741
      f+3     :     0.008143
      f-3     :     0.006190
 19 C s       :     2.779131  s :     2.779131
      pz      :     1.012932  p :     3.028993
      px      :     1.002915
      py      :     1.013146
      dz2     :     0.069120  d :     0.408002
      dxz     :     0.086565
      dyz     :     0.092569
      dx2y2   :     0.074576
      dxy     :     0.085171
      f0      :     0.006389  f :     0.046424
      f+1     :     0.006168
      f-1     :     0.007257
      f+2     :     0.006155
      f-2     :     0.006336
      f+3     :     0.005774
      f-3     :     0.008345
 20 H s       :     0.805598  s :     0.805598
      pz      :     0.033080  p :     0.067470
      px      :     0.018332
      py      :     0.016058
 21 H s       :     0.805787  s :     0.805787
      pz      :     0.014215  p :     0.065391
      px      :     0.015361
      py      :     0.035815
 22 H s       :     0.792362  s :     0.792362
      pz      :     0.015585  p :     0.063366
      px      :     0.021181
      py      :     0.026599
 23 H s       :     0.797895  s :     0.797895
      pz      :     0.035023  p :     0.066290
      px      :     0.015807
      py      :     0.015460
 24 H s       :     0.797301  s :     0.797301
      pz      :     0.024780  p :     0.066263
      px      :     0.025850
      py      :     0.015633
 25 H s       :     0.800957  s :     0.800957
      pz      :     0.019197  p :     0.069239
      px      :     0.016970
      py      :     0.033073
 26 H s       :     0.804409  s :     0.804409
      pz      :     0.038125  p :     0.069023
      px      :     0.014916
      py      :     0.015982
 27 H s       :     0.802142  s :     0.802142
      pz      :     0.014145  p :     0.061697
      px      :     0.018107
      py      :     0.029445
 28 H s       :     0.804418  s :     0.804418
      pz      :     0.028081  p :     0.066861
      px      :     0.016526
      py      :     0.022254
 29 H s       :     0.798579  s :     0.798579
      pz      :     0.016972  p :     0.063132
      px      :     0.027489
      py      :     0.018671
 30 C s       :     2.780141  s :     2.780141
      pz      :     1.002821  p :     3.006866
      px      :     1.013055
      py      :     0.990990
      dz2     :     0.079687  d :     0.413252
      dxz     :     0.068288
      dyz     :     0.082591
      dx2y2   :     0.079668
      dxy     :     0.103018
      f0      :     0.005594  f :     0.046213
      f+1     :     0.005209
      f-1     :     0.005372
      f+2     :     0.003763
      f-2     :     0.009064
      f+3     :     0.009680
      f-3     :     0.007531
 31 C s       :     2.746301  s :     2.746301
      pz      :     1.004125  p :     3.024844
      px      :     1.020829
      py      :     0.999890
      dz2     :     0.092156  d :     0.432799
      dxz     :     0.093915
      dyz     :     0.051903
      dx2y2   :     0.076436
      dxy     :     0.118389
      f0      :     0.007235  f :     0.050520
      f+1     :     0.005399
      f-1     :     0.004594
      f+2     :     0.009140
      f-2     :     0.006927
      f+3     :     0.009387
      f-3     :     0.007839
 32 C s       :     2.743404  s :     2.743404
      pz      :     1.012797  p :     3.034792
      px      :     1.026287
      py      :     0.995708
      dz2     :     0.063250  d :     0.455774
      dxz     :     0.107595
      dyz     :     0.072007
      dx2y2   :     0.109015
      dxy     :     0.103906
      f0      :     0.005082  f :     0.054936
      f+1     :     0.008712
      f-1     :     0.004836
      f+2     :     0.009302
      f-2     :     0.005298
      f+3     :     0.008321
      f-3     :     0.013385
 33 C s       :     2.796402  s :     2.796402
      pz      :     1.019529  p :     3.006694
      px      :     0.987465
      py      :     0.999700
      dz2     :     0.073240  d :     0.412601
      dxz     :     0.071866
      dyz     :     0.075789
      dx2y2   :     0.093668
      dxy     :     0.098039
      f0      :     0.004644  f :     0.044364
      f+1     :     0.004004
      f-1     :     0.007629
      f+2     :     0.004832
      f-2     :     0.006872
      f+3     :     0.007107
      f-3     :     0.009277
 34 C s       :     2.767820  s :     2.767820
      pz      :     1.021875  p :     3.033736
      px      :     1.004433
      py      :     1.007429
      dz2     :     0.062200  d :     0.418519
      dxz     :     0.060024
      dyz     :     0.096092
      dx2y2   :     0.095018
      dxy     :     0.105185
      f0      :     0.007450  f :     0.048647
      f+1     :     0.003787
      f-1     :     0.003909
      f+2     :     0.004177
      f-2     :     0.007832
      f+3     :     0.013345
      f-3     :     0.008147
 35 H s       :     0.796730  s :     0.796730
      pz      :     0.016738  p :     0.064975
      px      :     0.024995
      py      :     0.023242
 36 H s       :     0.801177  s :     0.801177
      pz      :     0.032997  p :     0.066083
      px      :     0.016903
      py      :     0.016183
 37 H s       :     0.794278  s :     0.794278
      pz      :     0.021177  p :     0.076259
      px      :     0.024025
      py      :     0.031057
 38 H s       :     0.800369  s :     0.800369
      pz      :     0.036953  p :     0.073901
      px      :     0.018270
      py      :     0.018678
 39 H s       :     0.797497  s :     0.797497
      pz      :     0.021887  p :     0.067513
      px      :     0.015658
      py      :     0.029968
 40 H s       :     0.796898  s :     0.796898
      pz      :     0.031999  p :     0.070701
      px      :     0.021944
      py      :     0.016759
 41 H s       :     0.804821  s :     0.804821
      pz      :     0.031651  p :     0.062896
      px      :     0.015967
      py      :     0.015278
 42 H s       :     0.807113  s :     0.807113
      pz      :     0.016656  p :     0.058804
      px      :     0.027096
      py      :     0.015052
 43 H s       :     0.795275  s :     0.795275
      pz      :     0.036173  p :     0.071464
      px      :     0.017997
      py      :     0.017294
 44 H s       :     0.802227  s :     0.802227
      pz      :     0.025940  p :     0.070073
      px      :     0.016704
      py      :     0.027429
 45 C s       :     2.783319  s :     2.783319
      pz      :     0.989807  p :     3.012474
      px      :     1.003210
      py      :     1.019457
      dz2     :     0.071146  d :     0.423841
      dxz     :     0.096054
      dyz     :     0.100106
      dx2y2   :     0.069829
      dxy     :     0.086705
      f0      :     0.007477  f :     0.046286
      f+1     :     0.007290
      f-1     :     0.005552
      f+2     :     0.007433
      f-2     :     0.005389
      f+3     :     0.008904
      f-3     :     0.004241
 46 C s       :     2.762975  s :     2.762975
      pz      :     1.004999  p :     3.019296
      px      :     1.009168
      py      :     1.005129
      dz2     :     0.106582  d :     0.441972
      dxz     :     0.102654
      dyz     :     0.082171
      dx2y2   :     0.058305
      dxy     :     0.092261
      f0      :     0.010143  f :     0.052307
      f+1     :     0.008806
      f-1     :     0.006123
      f+2     :     0.008273
      f-2     :     0.010051
      f+3     :     0.004510
      f-3     :     0.004402
 47 C s       :     2.756191  s :     2.756191
      pz      :     0.992846  p :     3.022068
      px      :     1.013124
      py      :     1.016099
      dz2     :     0.100965  d :     0.467749
      dxz     :     0.101965
      dyz     :     0.091106
      dx2y2   :     0.095100
      dxy     :     0.078613
      f0      :     0.008310  f :     0.053778
      f+1     :     0.010045
      f-1     :     0.005382
      f+2     :     0.006013
      f-2     :     0.009918
      f+3     :     0.006534
      f-3     :     0.007578
 48 C s       :     2.792182  s :     2.792182
      pz      :     0.981696  p :     3.015181
      px      :     1.008746
      py      :     1.024739
      dz2     :     0.083741  d :     0.388830
      dxz     :     0.076915
      dyz     :     0.082289
      dx2y2   :     0.059000
      dxy     :     0.086885
      f0      :     0.006061  f :     0.042462
      f+1     :     0.009387
      f-1     :     0.004539
      f+2     :     0.007516
      f-2     :     0.004012
      f+3     :     0.005578
      f-3     :     0.005369
 49 C s       :     2.775370  s :     2.775370
      pz      :     0.992113  p :     3.037394
      px      :     1.019658
      py      :     1.025623
      dz2     :     0.082972  d :     0.391601
      dxz     :     0.102132
      dyz     :     0.052214
      dx2y2   :     0.101495
      dxy     :     0.052787
      f0      :     0.006456  f :     0.044689
      f+1     :     0.006696
      f-1     :     0.007363
      f+2     :     0.004901
      f-2     :     0.006724
      f+3     :     0.005635
      f-3     :     0.006914
 50 H s       :     0.802660  s :     0.802660
      pz      :     0.025913  p :     0.064142
      px      :     0.014686
      py      :     0.023543
 51 H s       :     0.804145  s :     0.804145
      pz      :     0.016625  p :     0.059509
      px      :     0.018982
      py      :     0.023902
 52 H s       :     0.795280  s :     0.795280
      pz      :     0.016865  p :     0.063443
      px      :     0.025673
      py      :     0.020905
 53 H s       :     0.799117  s :     0.799117
      pz      :     0.014237  p :     0.062210
      px      :     0.015964
      py      :     0.032008
 54 H s       :     0.798469  s :     0.798469
      pz      :     0.026374  p :     0.059224
      px      :     0.014351
      py      :     0.018499
 55 H s       :     0.799050  s :     0.799050
      pz      :     0.018947  p :     0.068533
      px      :     0.015268
      py      :     0.034318
 56 H s       :     0.802704  s :     0.802704
      pz      :     0.023361  p :     0.062476
      px      :     0.014030
      py      :     0.025085
 57 H s       :     0.804765  s :     0.804765
      pz      :     0.014438  p :     0.066540
      px      :     0.028263
      py      :     0.023839
 58 H s       :     0.801723  s :     0.801723
      pz      :     0.014559  p :     0.066651
      px      :     0.015531
      py      :     0.036561
 59 H s       :     0.807584  s :     0.807584
      pz      :     0.027529  p :     0.077223
      px      :     0.029564
      py      :     0.020129
 60 C s       :     2.778581  s :     2.778581
      pz      :     0.998817  p :     3.035714
      px      :     1.024347
      py      :     1.012550
      dz2     :     0.093374  d :     0.418238
      dxz     :     0.095514
      dyz     :     0.087299
      dx2y2   :     0.062754
      dxy     :     0.079297
      f0      :     0.006747  f :     0.045001
      f+1     :     0.005975
      f-1     :     0.010353
      f+2     :     0.006681
      f-2     :     0.005094
      f+3     :     0.006094
      f-3     :     0.004058
 61 C s       :     2.776408  s :     2.776408
      pz      :     0.990999  p :     3.027018
      px      :     1.011272
      py      :     1.024747
      dz2     :     0.095781  d :     0.410919
      dxz     :     0.066139
      dyz     :     0.103292
      dx2y2   :     0.083893
      dxy     :     0.061815
      f0      :     0.007889  f :     0.047021
      f+1     :     0.009156
      f-1     :     0.006717
      f+2     :     0.004714
      f-2     :     0.006792
      f+3     :     0.004792
      f-3     :     0.006961
 62 C s       :     2.779666  s :     2.779666
      pz      :     0.985057  p :     3.019899
      px      :     1.021362
      py      :     1.013481
      dz2     :     0.067704  d :     0.427408
      dxz     :     0.103152
      dyz     :     0.106745
      dx2y2   :     0.071495
      dxy     :     0.078312
      f0      :     0.008444  f :     0.046013
      f+1     :     0.005659
      f-1     :     0.006586
      f+2     :     0.005212
      f-2     :     0.007672
      f+3     :     0.005448
      f-3     :     0.006993
 63 C s       :     2.794973  s :     2.794973
      pz      :     0.997383  p :     3.027897
      px      :     1.020340
      py      :     1.010174
      dz2     :     0.107535  d :     0.395635
      dxz     :     0.063544
      dyz     :     0.087716
      dx2y2   :     0.080517
      dxy     :     0.056322
      f0      :     0.006444  f :     0.043219
      f+1     :     0.007703
      f-1     :     0.008052
      f+2     :     0.006159
      f-2     :     0.007527
      f+3     :     0.005416
      f-3     :     0.001918
 64 C s       :     2.799413  s :     2.799413
      pz      :     1.004169  p :     3.027092
      px      :     1.012120
      py      :     1.010803
      dz2     :     0.065225  d :     0.404979
      dxz     :     0.089890
      dyz     :     0.097237
      dx2y2   :     0.074068
      dxy     :     0.078559
      f0      :     0.007198  f :     0.044633
      f+1     :     0.004593
      f-1     :     0.008283
      f+2     :     0.005492
      f-2     :     0.007239
      f+3     :     0.003709
      f-3     :     0.008119
 65 H s       :     0.797605  s :     0.797605
      pz      :     0.015577  p :     0.068332
      px      :     0.022447
      py      :     0.030308
 66 H s       :     0.801193  s :     0.801193
      pz      :     0.019826  p :     0.064385
      px      :     0.028852
      py      :     0.015706
 67 H s       :     0.802758  s :     0.802758
      pz      :     0.012540  p :     0.060558
      px      :     0.031816
      py      :     0.016202
 68 H s       :     0.795953  s :     0.795953
      pz      :     0.026417  p :     0.071729
      px      :     0.017887
      py      :     0.027426
 69 H s       :     0.802457  s :     0.802457
      pz      :     0.022695  p :     0.063506
      px      :     0.019198
      py      :     0.021614
 70 H s       :     0.806768  s :     0.806768
      pz      :     0.022876  p :     0.069597
      px      :     0.027809
      py      :     0.018911
 71 H s       :     0.802034  s :     0.802034
      pz      :     0.013735  p :     0.064238
      px      :     0.018201
      py      :     0.032302
 72 H s       :     0.802561  s :     0.802561
      pz      :     0.013404  p :     0.061899
      px      :     0.035228
      py      :     0.013266
 73 H s       :     0.799927  s :     0.799927
      pz      :     0.022688  p :     0.059544
      px      :     0.019024
      py      :     0.017832
 74 H s       :     0.798904  s :     0.798904
      pz      :     0.015236  p :     0.056349
      px      :     0.027926
      py      :     0.013187
 75 C s       :     2.801691  s :     2.801691
      pz      :     1.007522  p :     3.021232
      px      :     0.982391
      py      :     1.031319
      dz2     :     0.096330  d :     0.397210
      dxz     :     0.094561
      dyz     :     0.040590
      dx2y2   :     0.097468
      dxy     :     0.068261
      f0      :     0.004478  f :     0.040960
      f+1     :     0.008342
      f-1     :     0.003841
      f+2     :     0.005404
      f-2     :     0.006344
      f+3     :     0.006052
      f-3     :     0.006500
 76 C s       :     2.765997  s :     2.765997
      pz      :     1.016362  p :     3.035108
      px      :     0.990972
      py      :     1.027774
      dz2     :     0.088809  d :     0.424237
      dxz     :     0.101766
      dyz     :     0.077763
      dx2y2   :     0.049804
      dxy     :     0.106095
      f0      :     0.009154  f :     0.047783
      f+1     :     0.008584
      f-1     :     0.004905
      f+2     :     0.006573
      f-2     :     0.006459
      f+3     :     0.007204
      f-3     :     0.004904
 77 C s       :     2.786528  s :     2.786528
      pz      :     1.029031  p :     3.032470
      px      :     0.976624
      py      :     1.026815
      dz2     :     0.084326  d :     0.394549
      dxz     :     0.094724
      dyz     :     0.061850
      dx2y2   :     0.081892
      dxy     :     0.071758
      f0      :     0.006060  f :     0.044041
      f+1     :     0.007360
      f-1     :     0.006757
      f+2     :     0.005468
      f-2     :     0.008138
      f+3     :     0.004956
      f-3     :     0.005300
 78 C s       :     2.809243  s :     2.809243
      pz      :     1.013361  p :     3.021672
      px      :     0.977624
      py      :     1.030688
      dz2     :     0.095079  d :     0.385719
      dxz     :     0.073422
      dyz     :     0.060017
      dx2y2   :     0.073024
      dxy     :     0.084177
      f0      :     0.004876  f :     0.039661
      f+1     :     0.005874
      f-1     :     0.006539
      f+2     :     0.007055
      f-2     :     0.004307
      f+3     :     0.006834
      f-3     :     0.004176
 79 C s       :     2.805656  s :     2.805656
      pz      :     1.008755  p :     3.033325
      px      :     0.997700
      py      :     1.026869
      dz2     :     0.068816  d :     0.375970
      dxz     :     0.097931
      dyz     :     0.072047
      dx2y2   :     0.056867
      dxy     :     0.080309
      f0      :     0.008169  f :     0.041647
      f+1     :     0.006264
      f-1     :     0.003510
      f+2     :     0.006751
      f-2     :     0.007521
      f+3     :     0.005196
      f-3     :     0.004236
 80 H s       :     0.806673  s :     0.806673
      pz      :     0.034791  p :     0.067368
      px      :     0.015701
      py      :     0.016877
 81 H s       :     0.806034  s :     0.806034
      pz      :     0.014302  p :     0.061687
      px      :     0.013616
      py      :     0.033770
 82 H s       :     0.801738  s :     0.801738
      pz      :     0.015841  p :     0.067922
      px      :     0.021959
      py      :     0.030122
 83 H s       :     0.804763  s :     0.804763
      pz      :     0.026487  p :     0.072673
      px      :     0.022954
      py      :     0.023231
 84 H s       :     0.798136  s :     0.798136
      pz      :     0.026889  p :     0.070910
      px      :     0.021758
      py      :     0.022262
 85 H s       :     0.804684  s :     0.804684
      pz      :     0.013602  p :     0.062547
      px      :     0.015203
      py      :     0.033743
 86 H s       :     0.805605  s :     0.805605
      pz      :     0.031903  p :     0.063330
      px      :     0.013885
      py      :     0.017543
 87 H s       :     0.806221  s :     0.806221
      pz      :     0.013462  p :     0.061783
      px      :     0.017758
      py      :     0.030563
 88 H s       :     0.805878  s :     0.805878
      pz      :     0.016439  p :     0.063983
      px      :     0.016608
      py      :     0.030936
 89 H s       :     0.802779  s :     0.802779
      pz      :     0.019717  p :     0.061909
      px      :     0.022626
      py      :     0.019566


                      *****************************
                      * 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      6.2391     6.0000    -0.2391     3.9751     3.6557     0.3194
  1 C      6.2091     6.0000    -0.2091     4.0062     3.6927     0.3135
  2 C      6.1820     6.0000    -0.1820     3.9819     3.6661     0.3158
  3 C      6.2818     6.0000    -0.2818     3.9777     3.6462     0.3315
  4 C      6.1692     6.0000    -0.1692     3.9411     3.6244     0.3167
  5 H      0.8882     1.0000     0.1118     0.9774     0.9250     0.0524
  6 H      0.8959     1.0000     0.1041     0.9774     0.9261     0.0513
  7 H      0.8877     1.0000     0.1123     0.9820     0.9334     0.0486
  8 H      0.8879     1.0000     0.1121     0.9858     0.9366     0.0492
  9 H      0.8901     1.0000     0.1099     0.9796     0.9298     0.0498
 10 H      0.8923     1.0000     0.1077     0.9904     0.9381     0.0523
 11 H      0.8873     1.0000     0.1127     0.9755     0.9228     0.0527
 12 H      0.8940     1.0000     0.1060     0.9852     0.9308     0.0543
 13 H      0.8863     1.0000     0.1137     0.9806     0.9309     0.0497
 14 H      0.9108     1.0000     0.0892     0.9906     0.9373     0.0533
 15 C      6.2428     6.0000    -0.2428     3.9865     3.6632     0.3233
 16 C      6.1681     6.0000    -0.1681     3.9859     3.6726     0.3133
 17 C      6.2499     6.0000    -0.2499     3.9895     3.6743     0.3152
 18 C      6.2445     6.0000    -0.2445     3.9868     3.6655     0.3213
 19 C      6.1874     6.0000    -0.1874     3.9756     3.6602     0.3153
 20 H      0.8990     1.0000     0.1010     0.9847     0.9325     0.0521
 21 H      0.8817     1.0000     0.1183     0.9762     0.9256     0.0506
 22 H      0.8953     1.0000     0.1047     0.9805     0.9285     0.0520
 23 H      0.8825     1.0000     0.1175     0.9788     0.9292     0.0496
 24 H      0.8936     1.0000     0.1064     0.9746     0.9222     0.0524
 25 H      0.8960     1.0000     0.1040     0.9846     0.9322     0.0524
 26 H      0.8749     1.0000     0.1251     0.9745     0.9257     0.0488
 27 H      0.8961     1.0000     0.1039     0.9810     0.9272     0.0538
 28 H      0.8954     1.0000     0.1046     0.9912     0.9403     0.0509
 29 H      0.8891     1.0000     0.1109     0.9813     0.9293     0.0520
 30 C      6.2333     6.0000    -0.2333     4.0125     3.6919     0.3205
 31 C      6.1883     6.0000    -0.1883     4.0197     3.7141     0.3057
 32 C      6.2200     6.0000    -0.2200     3.9954     3.6881     0.3073
 33 C      6.2846     6.0000    -0.2846     3.9602     3.6221     0.3381
 34 C      6.1897     6.0000    -0.1897     3.9791     3.6675     0.3116
 35 H      0.8947     1.0000     0.1053     0.9808     0.9284     0.0525
 36 H      0.8726     1.0000     0.1274     0.9735     0.9247     0.0489
 37 H      0.9006     1.0000     0.0994     0.9818     0.9331     0.0487
 38 H      0.8741     1.0000     0.1259     0.9737     0.9270     0.0467
 39 H      0.8864     1.0000     0.1136     0.9730     0.9242     0.0489
 40 H      0.8947     1.0000     0.1053     0.9818     0.9323     0.0494
 41 H      0.8989     1.0000     0.1011     0.9788     0.9252     0.0537
 42 H      0.8839     1.0000     0.1161     0.9681     0.9134     0.0546
 43 H      0.8975     1.0000     0.1025     0.9852     0.9355     0.0497
 44 H      0.8806     1.0000     0.1194     0.9777     0.9295     0.0482
 45 C      6.2490     6.0000    -0.2490     3.9835     3.6612     0.3223
 46 C      6.1900     6.0000    -0.1900     3.9902     3.6842     0.3060
 47 C      6.2354     6.0000    -0.2354     3.9766     3.6661     0.3105
 48 C      6.2166     6.0000    -0.2166     3.9955     3.6752     0.3203
 49 C      6.2151     6.0000    -0.2151     3.9708     3.6574     0.3134
 50 H      0.8913     1.0000     0.1087     0.9801     0.9275     0.0526
 51 H      0.8887     1.0000     0.1113     0.9746     0.9209     0.0536
 52 H      0.8914     1.0000     0.1086     0.9765     0.9253     0.0512
 53 H      0.8892     1.0000     0.1108     0.9781     0.9273     0.0508
 54 H      0.8960     1.0000     0.1040     0.9699     0.9158     0.0541
 55 H      0.8872     1.0000     0.1128     0.9734     0.9231     0.0504
 56 H      0.8865     1.0000     0.1135     0.9760     0.9242     0.0518
 57 H      0.8829     1.0000     0.1171     0.9785     0.9281     0.0504
 58 H      0.9007     1.0000     0.0993     0.9856     0.9341     0.0514
 59 H      0.8806     1.0000     0.1194     0.9821     0.9352     0.0469
 60 C      6.2414     6.0000    -0.2414     3.9910     3.6671     0.3239
 61 C      6.1828     6.0000    -0.1828     4.0000     3.6881     0.3119
 62 C      6.2430     6.0000    -0.2430     3.9793     3.6591     0.3202
 63 C      6.2199     6.0000    -0.2199     4.0043     3.6829     0.3214
 64 C      6.2580     6.0000    -0.2580     3.9839     3.6530     0.3309
 65 H      0.8852     1.0000     0.1148     0.9792     0.9280     0.0512
 66 H      0.8811     1.0000     0.1189     0.9742     0.9223     0.0518
 67 H      0.8918     1.0000     0.1082     0.9775     0.9256     0.0520
 68 H      0.8870     1.0000     0.1130     0.9832     0.9343     0.0489
 69 H      0.8914     1.0000     0.1086     0.9738     0.9207     0.0530
 70 H      0.8884     1.0000     0.1116     0.9738     0.9237     0.0501
 71 H      0.8830     1.0000     0.1170     0.9752     0.9237     0.0515
 72 H      0.8867     1.0000     0.1133     0.9782     0.9259     0.0522
 73 H      0.8903     1.0000     0.1097     0.9794     0.9239     0.0555
 74 H      0.8708     1.0000     0.1292     0.9694     0.9161     0.0533
 75 C      6.2667     6.0000    -0.2667     3.9661     3.6351     0.3310
 76 C      6.1856     6.0000    -0.1856     3.9694     3.6610     0.3084
 77 C      6.2288     6.0000    -0.2288     3.9982     3.6806     0.3175
 78 C      6.2408     6.0000    -0.2408     3.9805     3.6531     0.3274
 79 C      6.2101     6.0000    -0.2101     3.9919     3.6713     0.3206
 80 H      0.8788     1.0000     0.1212     0.9712     0.9197     0.0515
 81 H      0.8947     1.0000     0.1053     0.9702     0.9150     0.0552
 82 H      0.9068     1.0000     0.0932     0.9842     0.9323     0.0519
 83 H      0.8835     1.0000     0.1165     0.9792     0.9313     0.0479
 84 H      0.8874     1.0000     0.1126     0.9774     0.9271     0.0502
 85 H      0.8801     1.0000     0.1199     0.9764     0.9252     0.0513
 86 H      0.8852     1.0000     0.1148     0.9735     0.9208     0.0527
 87 H      0.8849     1.0000     0.1151     0.9737     0.9205     0.0532
 88 H      0.8787     1.0000     0.1213     0.9748     0.9244     0.0504
 89 H      0.8891     1.0000     0.1109     0.9778     0.9258     0.0520

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9052 B(  0-C ,  4-C ) :   0.9111 B(  0-C ,  5-H ) :   0.9369 
B(  0-C ,  6-H ) :   0.9393 B(  1-C ,  2-C ) :   0.9302 B(  1-C ,  7-H ) :   0.9436 
B(  1-C ,  8-H ) :   0.9434 B(  2-C ,  3-C ) :   0.9006 B(  2-C ,  9-H ) :   0.9357 
B(  2-C , 10-H ) :   0.9299 B(  3-C ,  4-C ) :   0.8952 B(  3-C , 11-H ) :   0.9318 
B(  3-C , 12-H ) :   0.9438 B(  4-C , 13-H ) :   0.9335 B(  4-C , 14-H ) :   0.9428 
B( 15-C , 16-C ) :   0.9029 B( 15-C , 19-C ) :   0.9087 B( 15-C , 20-H ) :   0.9478 
B( 15-C , 21-H ) :   0.9378 B( 16-C , 17-C ) :   0.9374 B( 16-C , 22-H ) :   0.9375 
B( 16-C , 23-H ) :   0.9348 B( 17-C , 18-C ) :   0.9023 B( 17-C , 24-H ) :   0.9347 
B( 17-C , 25-H ) :   0.9364 B( 18-C , 19-C ) :   0.9124 B( 18-C , 26-H ) :   0.9427 
B( 18-C , 27-H ) :   0.9386 B( 19-C , 28-H ) :   0.9396 B( 19-C , 29-H ) :   0.9397 
B( 30-C , 31-C ) :   0.9168 B( 30-C , 34-C ) :   0.9344 B( 30-C , 35-H ) :   0.9327 
B( 30-C , 36-H ) :   0.9340 B( 31-C , 32-C ) :   0.9465 B( 31-C , 37-H ) :   0.9513 
B( 31-C , 38-H ) :   0.9385 B( 32-C , 33-C ) :   0.8962 B( 32-C , 39-H ) :   0.9370 
B( 32-C , 40-H ) :   0.9423 B( 33-C , 34-C ) :   0.9074 B( 33-C , 41-H ) :   0.9344 
B( 33-C , 42-H ) :   0.9292 B( 34-C , 43-H ) :   0.9412 B( 34-C , 44-H ) :   0.9341 
B( 45-C , 46-C ) :   0.9223 B( 45-C , 49-C ) :   0.9037 B( 45-C , 50-H ) :   0.9413 
B( 45-C , 51-H ) :   0.9349 B( 46-C , 47-C ) :   0.9226 B( 46-C , 52-H ) :   0.9392 
B( 46-C , 53-H ) :   0.9360 B( 47-C , 48-C ) :   0.9152 B( 47-C , 54-H ) :   0.9411 
B( 47-C , 55-H ) :   0.9389 B( 48-C , 49-C ) :   0.9076 B( 48-C , 56-H ) :   0.9398 
B( 48-C , 57-H ) :   0.9380 B( 49-C , 58-H ) :   0.9393 B( 49-C , 59-H ) :   0.9438 
B( 60-C , 61-C ) :   0.9305 B( 60-C , 64-C ) :   0.8996 B( 60-C , 65-H ) :   0.9371 
B( 60-C , 66-H ) :   0.9377 B( 61-C , 62-C ) :   0.9134 B( 61-C , 67-H ) :   0.9351 
B( 61-C , 68-H ) :   0.9389 B( 62-C , 63-C ) :   0.9185 B( 62-C , 69-H ) :   0.9386 
B( 62-C , 70-H ) :   0.9436 B( 63-C , 64-C ) :   0.9291 B( 63-C , 71-H ) :   0.9332 
B( 63-C , 72-H ) :   0.9349 B( 64-C , 73-H ) :   0.9333 B( 64-C , 74-H ) :   0.9237 
B( 75-C , 76-C ) :   0.8956 B( 75-C , 79-C ) :   0.9096 B( 75-C , 80-H ) :   0.9346 
B( 75-C , 81-H ) :   0.9419 B( 76-C , 77-C ) :   0.9187 B( 76-C , 82-H ) :   0.9526 
B( 76-C , 83-H ) :   0.9370 B( 77-C , 78-C ) :   0.9057 B( 77-C , 84-H ) :   0.9483 
B( 77-C , 85-H ) :   0.9304 B( 78-C , 79-C ) :   0.9195 B( 78-C , 86-H ) :   0.9386 
B( 78-C , 87-H ) :   0.9338 B( 79-C , 88-H ) :   0.9304 B( 79-C , 89-H ) :   0.9361 



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

Total time                : 1793.061 sec
Integral trafo            :   18.494 sec (  1.0%)
FC preparation            :   40.917 sec (  2.3%)
I/O of integrals          :    0.617 sec (  0.0%)
K(i,j) Operators          :  102.802 sec (  5.7%)
T(i,j) pair energies      :   10.332 sec (  0.6%)
V-calculation             :    0.140 sec (  0.0%)
V**(-1/2)                 :    1.158 sec (  0.1%)
Gamma(ia|P)               :   94.028 sec (  5.2%)
Gamma-Trafo               :    6.756 sec (  0.4%)
D(virtual)                :    2.782 sec (  0.2%)
D(internal)               :  262.140 sec ( 14.6%)
W(virtual)                :    5.549 sec (  0.3%)
W(internal)               :  511.076 sec ( 28.5%)
L(virtual)                :   89.721 sec (  5.0%)
L(internal)               :    3.364 sec (  0.2%)
G(D)                      :   22.396 sec (  1.2%)
G(Z)                      :   23.284 sec (  1.3%)
Z-Vector Solution         :   56.525 sec (  3.2%)
3-Index Derivative        :  121.707 sec (  6.8%)
2-Index Derivative        :    1.211 sec (  0.1%)
Separable Gradient (RIJ)  :   24.315 sec (  1.4%)
Separable Gradient (COSX) :  178.659 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.246308165 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00472696   0.00811392  -0.00996289
  1:  -0.01801920  -0.00456134   0.02999057
  2:  -0.00648450   0.01248251   0.02719692
  3:  -0.02217895   0.01379975   0.02426074
  4:   0.01726737  -0.03543728   0.00028970
  5:  -0.01422123  -0.00596787  -0.01708004
  6:   0.00739057   0.00702186  -0.00349508
  7:   0.00682001   0.00466587  -0.02091052
  8:   0.02599789  -0.00064070  -0.00412520
  9:   0.00179430  -0.01425366  -0.00736001
 10:   0.00142148   0.00888374  -0.02054204
 11:   0.00722823   0.00760693  -0.00539788
 12:   0.00773114   0.00084874  -0.00790849
 13:  -0.00090605   0.00165375   0.00911369
 14:  -0.01772687  -0.00591940   0.00554763
 15:  -0.00217232   0.00108866  -0.01546651
 16:  -0.02684332  -0.03785897   0.00221744
 17:   0.01396323   0.01827006   0.03684178
 18:  -0.00829316   0.02407009  -0.02023925
 19:   0.00117255   0.01481581   0.00086806
 20:  -0.00756746  -0.00249046  -0.00345233
 21:  -0.01386537   0.00027754   0.00820640
 22:   0.01502682   0.02034478  -0.01235202
 23:   0.01639724  -0.00204578   0.00192998
 24:   0.00075285  -0.00803441   0.00780925
 25:  -0.00889397   0.01192865  -0.01521881
 26:   0.00902507  -0.00248312   0.01150626
 27:   0.00774743  -0.01142495   0.00252796
 28:  -0.00193128  -0.01040819  -0.00444247
 29:   0.00510498  -0.01460084  -0.00046089
 30:   0.01785230   0.01405157   0.06557097
 31:   0.04144556   0.02403517  -0.05028610
 32:  -0.04652913   0.01443049  -0.01527577
 33:  -0.03743557   0.02323469  -0.02382441
 34:  -0.03581817  -0.04887641  -0.01093062
 35:   0.00893429  -0.01074513  -0.00240531
 36:  -0.00662497  -0.00814682   0.00230060
 37:   0.02759127  -0.04403616  -0.00886354
 38:   0.01011035   0.02309273   0.03304803
 39:  -0.00004861  -0.01116261  -0.00814547
 40:  -0.00732400  -0.00502490   0.02421838
 41:   0.00233205   0.00159187   0.01178575
 42:   0.02512654  -0.01126763  -0.01280663
 43:  -0.01556480   0.02307778  -0.01735247
 44:   0.01497304   0.01554369   0.01117947
 45:  -0.02363739  -0.00360641   0.03675679
 46:  -0.03396515  -0.01087080   0.03934193
 47:   0.02521385  -0.00718283  -0.07188124
 48:   0.00599358  -0.01874929   0.00900805
 49:  -0.04019532  -0.00820379  -0.06276355
 50:  -0.00562205   0.00337382  -0.00756333
 51:   0.00868976   0.01531564  -0.01197046
 52:  -0.00271686   0.00174064   0.01375956
 53:   0.00208440  -0.00870099   0.00001951
 54:   0.00050116   0.00131652   0.01923409
 55:   0.01656793   0.01632839   0.00219502
 56:   0.00213579   0.00613270   0.01357669
 57:   0.00075824   0.00206730   0.00233322
 58:   0.00927321  -0.00388923  -0.00958449
 59:   0.03561453   0.01510667   0.02932779
 60:   0.00444132   0.02781742  -0.00915602
 61:   0.00275232  -0.03012084  -0.02169421
 62:   0.01239119  -0.02849934   0.01024925
 63:  -0.00602953   0.00111814   0.02887928
 64:  -0.00354095  -0.02544936  -0.02094271
 65:  -0.00666737   0.00968525   0.01021156
 66:  -0.00339912  -0.01329124   0.00740447
 67:  -0.01512646   0.00854860  -0.00452916
 68:   0.00813108   0.03032681   0.00368112
 69:  -0.00655183  -0.00690036  -0.01176136
 70:  -0.01571474   0.01207859  -0.00134867
 71:  -0.00210787   0.00874472  -0.01330653
 72:   0.01495334   0.00047792  -0.00564611
 73:  -0.01902685   0.01292656   0.01475974
 74:   0.03445540  -0.00717945   0.01372030
 75:  -0.01575954   0.04549650   0.00998592
 76:  -0.03320999   0.02405173   0.01883391
 77:  -0.02001677  -0.00388315  -0.00065827
 78:   0.00440772  -0.02178764  -0.02791197
 79:   0.03201518  -0.02358575   0.00624788
 80:   0.01025381  -0.01919811  -0.00137936
 81:  -0.00700664  -0.01253280  -0.01027563
 82:   0.00752616   0.00466952  -0.01069126
 83:   0.00973962  -0.02472705   0.01910373
 84:   0.00012588   0.00520759  -0.02429497
 85:  -0.01531418   0.00936354   0.00543265
 86:   0.00415050  -0.00036703   0.01187811
 87:   0.00952115   0.01371871   0.00796552
 88:   0.00661975  -0.00858753   0.00656340
 89:   0.00751593   0.01250780  -0.01103575

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.295403
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.246308165234
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.139844, 33.309158 30.658551)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.79747       0.20562       0.11059
Nuclear contribution   :      0.63464      -0.29724      -0.17673
                        -----------------------------------------
Total Dipole Moment    :     -0.16284      -0.09162      -0.06615
                        -----------------------------------------
Magnitude (a.u.)       :      0.19820
Magnitude (Debye)      :      0.50380



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003344     0.002139     0.001608 
Rotational constants in MHz :   100.238199    64.138763    48.197692 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.186432     0.051365     0.043471 
x,y,z [Debye]:    -0.473873     0.130560     0.110495 

 

                         *** 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  = (37.139844, 33.309158 30.658551)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.79677       0.20478       0.10932
Nuclear contribution   :      0.63464      -0.29724      -0.17673
                        -----------------------------------------
Total Dipole Moment    :     -0.16214      -0.09245      -0.06741
                        -----------------------------------------
Magnitude (a.u.)       :      0.19844
Magnitude (Debye)      :      0.50440



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003344     0.002139     0.001608 
Rotational constants in MHz :   100.238199    64.138763    48.197692 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.186851     0.051997     0.041986 
x,y,z [Debye]:    -0.474937     0.132165     0.106721 

 

                           *** 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  = (37.139844, 33.309158 30.658551)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.76402       0.19851       0.11393
Nuclear contribution   :      0.63464      -0.29724      -0.17673
                        -----------------------------------------
Total Dipole Moment    :     -0.12938      -0.09872      -0.06281
                        -----------------------------------------
Magnitude (a.u.)       :      0.17444
Magnitude (Debye)      :      0.44340



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003344     0.002139     0.001608 
Rotational constants in MHz :   100.238199    64.138763    48.197692 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.169245     0.038945     0.016431 
x,y,z [Debye]:    -0.430186     0.098991     0.041764 

 

Timings for individual modules:

Sum of individual times         ...     2043.219 sec (=  34.054 min)
GTO integral calculation        ...        5.551 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      240.864 sec (=   4.014 min)  11.8 %
MP2 module                      ...     1796.804 sec (=  29.947 min)  87.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 9 seconds 339 msec
