
                                 *****************
                                 * 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  13.52  16.16  14.55  #1
| 14>   C  13.76  17.66  14.19  #2
| 15>   C  15.23  17.79  13.67  #3
| 16>   C  15.94  16.45  13.84  #4
| 17>   C  14.93  15.48  14.47  #5
| 18>   H  12.76  15.68  13.95  #6
| 19>   H  13.11  16.09  15.57  #7
| 20>   H  13.52  18.29  15.03  #8
| 21>   H  13.01  17.93  13.42  #9
| 22>   H  15.77  18.51  14.37  #10
| 23>   H  15.3  18.23  12.65  #11
| 24>   H  16.95  16.55  14.43  #12
| 25>   H  16.18  16.03  12.86  #13
| 26>   H  15.17  15  15.46  #14
| 27>   H  14.75  14.67  13.74  #15
| 28>   C  16.6  17.44  22.06  #16
| 29>   C  17.07  18.65  22.92  #17
| 30>   C  18.41  18.17  23.52  #18
| 31>   C  18.75  16.72  23.02  #19
| 32>   C  17.57  16.25  22.14  #20
| 33>   H  16.58  17.87  21.1  #21
| 34>   H  15.56  17.11  22.21  #22
| 35>   H  16.28  18.89  23.62  #23
| 36>   H  17.15  19.47  22.2  #24
| 37>   H  18.4  18.15  24.58  #25
| 38>   H  19.21  18.81  23.21  #26
| 39>   H  18.84  16.03  23.91  #27
| 40>   H  19.63  16.69  22.44  #28
| 41>   H  17.26  15.25  22.51  #29
| 42>   H  18.03  16.12  21.17  #30
| 43>   C  15.43  14.09  18.96  #31
| 44>   C  14.21  13.89  18.06  #32
| 45>   C  12.98  14.74  18.46  #33
| 46>   C  13.53  15.49  19.64  #34
| 47>   C  14.95  15.04  20.07  #35
| 48>   H  16.19  14.57  18.32  #36
| 49>   H  15.85  13.14  19.25  #37
| 50>   H  13.95  12.93  18.41  #38
| 51>   H  14.35  13.82  16.97  #39
| 52>   H  12.26  14.11  18.93  #40
| 53>   H  12.51  15.27  17.7  #41
| 54>   H  12.79  15.55  20.41  #42
| 55>   H  13.55  16.55  19.4  #43
| 56>   H  14.98  14.57  21.06  #44
| 57>   H  15.47  16  20.05  #45
| 58>   C  17.8  18.91  16.47  #46
| 59>   C  16.89  20.18  16.26  #47
| 60>   C  15.45  19.83  16.68  #48
| 61>   C  15.5  18.52  17.57  #49
| 62>   C  16.92  17.94  17.43  #50
| 63>   H  18.78  19.14  16.96  #51
| 64>   H  18.01  18.43  15.55  #52
| 65>   H  17.02  20.56  15.23  #53
| 66>   H  17.3  20.96  16.88  #54
| 67>   H  14.87  19.7  15.84  #55
| 68>   H  15.01  20.64  17.29  #56
| 69>   H  14.74  17.84  17.24  #57
| 70>   H  15.28  18.67  18.66  #58
| 71>   H  16.85  16.93  17.07  #59
| 72>   H  17.46  17.79  18.37  #60
| 73>   C  10.23  11.98  22.46  #61
| 74>   C  9.22  12.12  23.58  #62
| 75>   C  9.48  13.49  24.3  #63
| 76>   C  10.39  14.31  23.36  #64
| 77>   C  10.94  13.3  22.26  #65
| 78>   H  9.69  11.74  21.51  #66
| 79>   H  10.87  11.15  22.61  #67
| 80>   H  9.12  11.32  24.24  #68
| 81>   H  8.29  12.15  23.05  #69
| 82>   H  9.96  13.35  25.23  #70
| 83>   H  8.68  14.16  24.38  #71
| 84>   H  11.19  14.62  23.97  #72
| 85>   H  10.02  15.25  22.97  #73
| 86>   H  12.01  13.21  22.43  #74
| 87>   H  10.65  13.65  21.29  #75
| 88>   C  13.92  9.93  20.3  #76
| 89>   C  14.57  10.84  21.27  #77
| 90>   C  14.36  10.25  22.71  #78
| 91>   C  13.18  9.24  22.58  #79
| 92>   C  13.07  8.91  20.99  #80
| 93>   H  14.67  9.42  19.7  #81
| 94>   H  13.32  10.49  19.57  #82
| 95>   H  14.17  11.82  21.17  #83
| 96>   H  15.58  10.97  20.97  #84
| 97>   H  13.98  11.15  23.33  #85
| 98>   H  15.26  9.81  23.11  #86
| 99>   H  12.23  9.61  23.04  #87
|100>   H  13.46  8.26  22.98  #88
|101>   H  12.07  9.06  20.67  #89
|102>   H  13.41  7.93  20.66  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     13.520000   16.160000   14.550000
  C     13.760000   17.660000   14.190000
  C     15.230000   17.790000   13.670000
  C     15.940000   16.450000   13.840000
  C     14.930000   15.480000   14.470000
  H     12.760000   15.680000   13.950000
  H     13.110000   16.090000   15.570000
  H     13.520000   18.290000   15.030000
  H     13.010000   17.930000   13.420000
  H     15.770000   18.510000   14.370000
  H     15.300000   18.230000   12.650000
  H     16.950000   16.550000   14.430000
  H     16.180000   16.030000   12.860000
  H     15.170000   15.000000   15.460000
  H     14.750000   14.670000   13.740000
  C     16.600000   17.440000   22.060000
  C     17.070000   18.650000   22.920000
  C     18.410000   18.170000   23.520000
  C     18.750000   16.720000   23.020000
  C     17.570000   16.250000   22.140000
  H     16.580000   17.870000   21.100000
  H     15.560000   17.110000   22.210000
  H     16.280000   18.890000   23.620000
  H     17.150000   19.470000   22.200000
  H     18.400000   18.150000   24.580000
  H     19.210000   18.810000   23.210000
  H     18.840000   16.030000   23.910000
  H     19.630000   16.690000   22.440000
  H     17.260000   15.250000   22.510000
  H     18.030000   16.120000   21.170000
  C     15.430000   14.090000   18.960000
  C     14.210000   13.890000   18.060000
  C     12.980000   14.740000   18.460000
  C     13.530000   15.490000   19.640000
  C     14.950000   15.040000   20.070000
  H     16.190000   14.570000   18.320000
  H     15.850000   13.140000   19.250000
  H     13.950000   12.930000   18.410000
  H     14.350000   13.820000   16.970000
  H     12.260000   14.110000   18.930000
  H     12.510000   15.270000   17.700000
  H     12.790000   15.550000   20.410000
  H     13.550000   16.550000   19.400000
  H     14.980000   14.570000   21.060000
  H     15.470000   16.000000   20.050000
  C     17.800000   18.910000   16.470000
  C     16.890000   20.180000   16.260000
  C     15.450000   19.830000   16.680000
  C     15.500000   18.520000   17.570000
  C     16.920000   17.940000   17.430000
  H     18.780000   19.140000   16.960000
  H     18.010000   18.430000   15.550000
  H     17.020000   20.560000   15.230000
  H     17.300000   20.960000   16.880000
  H     14.870000   19.700000   15.840000
  H     15.010000   20.640000   17.290000
  H     14.740000   17.840000   17.240000
  H     15.280000   18.670000   18.660000
  H     16.850000   16.930000   17.070000
  H     17.460000   17.790000   18.370000
  C     10.230000   11.980000   22.460000
  C      9.220000   12.120000   23.580000
  C      9.480000   13.490000   24.300000
  C     10.390000   14.310000   23.360000
  C     10.940000   13.300000   22.260000
  H      9.690000   11.740000   21.510000
  H     10.870000   11.150000   22.610000
  H      9.120000   11.320000   24.240000
  H      8.290000   12.150000   23.050000
  H      9.960000   13.350000   25.230000
  H      8.680000   14.160000   24.380000
  H     11.190000   14.620000   23.970000
  H     10.020000   15.250000   22.970000
  H     12.010000   13.210000   22.430000
  H     10.650000   13.650000   21.290000
  C     13.920000    9.930000   20.300000
  C     14.570000   10.840000   21.270000
  C     14.360000   10.250000   22.710000
  C     13.180000    9.240000   22.580000
  C     13.070000    8.910000   20.990000
  H     14.670000    9.420000   19.700000
  H     13.320000   10.490000   19.570000
  H     14.170000   11.820000   21.170000
  H     15.580000   10.970000   20.970000
  H     13.980000   11.150000   23.330000
  H     15.260000    9.810000   23.110000
  H     12.230000    9.610000   23.040000
  H     13.460000    8.260000   22.980000
  H     12.070000    9.060000   20.670000
  H     13.410000    7.930000   20.660000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   25.549097   30.537974   27.495515
   1 C     6.0000    0    12.011   26.002632   33.372564   26.815214
   2 C     6.0000    0    12.011   28.780529   33.618228   25.832556
   3 C     6.0000    0    12.011   30.122235   31.085995   26.153810
   4 C     6.0000    0    12.011   28.213611   29.252961   27.344337
   5 H     1.0000    0     1.008   24.112905   29.630906   26.361680
   6 H     1.0000    0     1.008   24.774310   30.405693   29.423036
   7 H     1.0000    0     1.008   25.549097   34.563091   28.402584
   8 H     1.0000    0     1.008   24.585337   33.882790   25.360125
   9 H     1.0000    0     1.008   29.800981   34.978831   27.155365
  10 H     1.0000    0     1.008   28.912810   34.449707   23.905036
  11 H     1.0000    0     1.008   32.030858   31.274968   27.268748
  12 H     1.0000    0     1.008   30.575769   30.292310   24.301878
  13 H     1.0000    0     1.008   28.667145   28.345892   29.215166
  14 H     1.0000    0     1.008   27.873460   27.722282   25.964837
  15 C     6.0000    0    12.011   31.369454   32.956824   41.687359
  16 C     6.0000    0    12.011   32.257625   35.243392   43.312523
  17 C     6.0000    0    12.011   34.789858   34.336324   44.446359
  18 C     6.0000    0    12.011   35.432365   31.596221   43.501496
  19 C     6.0000    0    12.011   33.202488   30.708050   41.838537
  20 H     1.0000    0     1.008   31.331659   33.769406   39.873221
  21 H     1.0000    0     1.008   29.404139   32.333214   41.970817
  22 H     1.0000    0     1.008   30.764741   35.696927   44.635331
  23 H     1.0000    0     1.008   32.408803   36.792968   41.951920
  24 H     1.0000    0     1.008   34.770961   34.298529   46.449468
  25 H     1.0000    0     1.008   36.301639   35.545749   43.860544
  26 H     1.0000    0     1.008   35.602440   30.292310   45.183352
  27 H     1.0000    0     1.008   37.095324   31.539529   42.405454
  28 H     1.0000    0     1.008   32.616673   28.818324   42.537735
  29 H     1.0000    0     1.008   34.071762   30.462385   40.005502
  30 C     6.0000    0    12.011   29.158474   26.626241   35.829207
  31 C     6.0000    0    12.011   26.853008   26.248296   34.128454
  32 C     6.0000    0    12.011   24.528645   27.854563   34.884344
  33 C     6.0000    0    12.011   25.567995   29.271858   37.114221
  34 C     6.0000    0    12.011   28.251406   28.421481   37.926804
  35 H     1.0000    0     1.008   30.594666   27.533310   34.619783
  36 H     1.0000    0     1.008   29.952159   24.831001   36.377228
  37 H     1.0000    0     1.008   26.361680   24.434159   34.789858
  38 H     1.0000    0     1.008   27.117570   26.116015   32.068652
  39 H     1.0000    0     1.008   23.168042   26.664036   35.772516
  40 H     1.0000    0     1.008   23.640474   28.856118   33.448153
  41 H     1.0000    0     1.008   24.169597   29.385241   38.569310
  42 H     1.0000    0     1.008   25.605789   31.274968   36.660687
  43 H     1.0000    0     1.008   28.308097   27.533310   39.797632
  44 H     1.0000    0     1.008   29.234063   30.235618   37.889009
  45 C     6.0000    0    12.011   33.637125   35.734721   31.123789
  46 C     6.0000    0    12.011   31.917474   38.134673   30.726947
  47 C     6.0000    0    12.011   29.196269   37.473269   31.520632
  48 C     6.0000    0    12.011   29.290755   34.997728   33.202488
  49 C     6.0000    0    12.011   31.974166   33.901687   32.937927
  50 H     1.0000    0     1.008   35.489057   36.169358   32.049755
  51 H     1.0000    0     1.008   34.033968   34.827653   29.385241
  52 H     1.0000    0     1.008   32.163139   38.852769   28.780529
  53 H     1.0000    0     1.008   32.692262   39.608660   31.898577
  54 H     1.0000    0     1.008   28.100228   37.227605   29.933262
  55 H     1.0000    0     1.008   28.364789   39.003947   32.673365
  56 H     1.0000    0     1.008   27.854563   33.712714   32.578879
  57 H     1.0000    0     1.008   28.875015   35.281187   35.262290
  58 H     1.0000    0     1.008   31.841885   31.993063   32.257625
  59 H     1.0000    0     1.008   32.994618   33.618228   34.714269
  60 C     6.0000    0    12.011   19.331898   22.638919   42.443249
  61 C     6.0000    0    12.011   17.423275   22.903481   44.559742
  62 C     6.0000    0    12.011   17.914604   25.492406   45.920345
  63 C     6.0000    0    12.011   19.634255   27.041981   44.144002
  64 C     6.0000    0    12.011   20.673604   25.133358   42.065304
  65 H     1.0000    0     1.008   18.311446   22.185385   40.648009
  66 H     1.0000    0     1.008   20.541323   21.070446   42.726708
  67 H     1.0000    0     1.008   17.234302   21.391700   45.806961
  68 H     1.0000    0     1.008   15.665830   22.960173   43.558187
  69 H     1.0000    0     1.008   18.821672   25.227844   47.677790
  70 H     1.0000    0     1.008   16.402823   26.758522   46.071523
  71 H     1.0000    0     1.008   21.146035   27.627796   45.296735
  72 H     1.0000    0     1.008   18.935056   28.818324   43.407009
  73 H     1.0000    0     1.008   22.695611   24.963282   42.386557
  74 H     1.0000    0     1.008   20.125583   25.794762   40.232269
  75 C     6.0000    0    12.011   26.304988   18.764981   38.361441
  76 C     6.0000    0    12.011   27.533310   20.484631   40.194475
  77 C     6.0000    0    12.011   27.136467   19.369693   42.915681
  78 C     6.0000    0    12.011   24.906590   17.461069   42.670016
  79 C     6.0000    0    12.011   24.698721   16.837460   39.665352
  80 H     1.0000    0     1.008   27.722282   17.801220   37.227605
  81 H     1.0000    0     1.008   25.171152   19.823227   36.981940
  82 H     1.0000    0     1.008   26.777419   22.336563   40.005502
  83 H     1.0000    0     1.008   29.441933   20.730296   39.627557
  84 H     1.0000    0     1.008   26.418371   21.070446   44.087311
  85 H     1.0000    0     1.008   28.837221   18.538213   43.671571
  86 H     1.0000    0     1.008   23.111351   18.160268   43.539290
  87 H     1.0000    0     1.008   25.435714   15.609138   43.425907
  88 H     1.0000    0     1.008   22.808994   17.120919   39.060639
  89 H     1.0000    0     1.008   25.341227   14.985528   39.041742

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.561153419751     0.00000000     0.00000000
 C      2   1   0     1.564672489692   107.51150570     0.00000000
 C      3   2   1     1.525975098093   109.09537245   354.04981033
 C      4   3   2     1.535545505675   107.12055627   359.70324815
 H      1   2   3     1.080740486889   114.00569654   243.35732268
 H      1   2   3     1.101544370418   109.37842683   128.73046545
 H      2   1   3     1.077079384261   110.35932188   234.07223365
 H      2   1   3     1.108286966449   106.87319062   121.14283519
 H      3   2   1     1.140175425099   107.06074806   240.44479622
 H      3   2   1     1.113058848399   113.35835689   123.36589558
 H      4   3   2     1.173967631581   112.42536735   233.17736813
 H      4   3   2     1.092886087385   109.86139377   113.98283041
 H      5   4   3     1.126099462747   119.32550331   239.15352037
 H      5   4   3     1.105169670232   107.40411546   116.44903863
 C     14   5   4     7.180424778521   134.88412144    59.43204314
 C     16  14   5     1.557112712683   146.28748736   339.49972200
 C     17  16  14     1.544668249172   103.58605215   244.90613056
 C     18  17  16     1.571018777736   110.54413745     0.80985476
 C     16  14   5     1.537335357038    84.86237151   215.66069502
 H     16  14   5     1.052093151769    45.28269270   343.98288122
 H     16  14   5     1.101362792181    80.52084802   103.43858688
 H     17  16  14     1.082450922675   108.00902333   120.41585700
 H     17  16  14     1.094166349327   103.94551947     5.60892730
 H     18  17  16     1.060235822824   112.70746369   240.31979843
 H     18  17  16     1.070373766495   110.49174222   119.47690402
 H     19  18  17     1.129734482080   109.28261781   239.46822316
 H     19  18  17     1.054371850914   112.45540266   116.42745160
 H     20  16  14     1.110405331399   122.56745792   270.48771343
 H     20  16  14     1.081387996974   108.34724624    37.25676790
 C     14   5   4     3.625699932427   166.15049660    98.79279699
 C     31  14   5     1.529182788289    53.66322857    72.99318594
 C     32  31  14     1.547707982793   114.21124101   246.10008699
 C     33  32  31     1.502464641847   100.73147651     1.06203117
 C     31  14   5     1.537855649923   121.28753834   347.25320475
 H     31  14   5     1.103449137931    51.70723971   253.57137046
 H     31  14   5     1.078424777163   120.57149437   167.32590712
 H     32  31  14     1.054371850914    96.91790146   138.90405431
 H     32  31  14     1.101181184002   119.30488935    24.25737648
 H     33  32  31     1.065926826757   109.03659084   255.01510561
 H     33  32  31     1.038941769302   116.78397805   131.54021256
 H     34  33  32     1.069626102898   109.88424273   220.42617128
 H     34  33  32     1.087014259336   108.66943631   115.74135463
 H     35  31  14     1.096311999387   112.23567860   172.78502186
 H     35  31  14     1.091970695577   112.41000374   300.60093505
 C     10   3   2     2.948033242689   148.11847656   109.95734339
 C     46  10   3     1.576419994798    67.47543679   191.04034561
 C     47  46  10     1.540292180075   108.68018160    65.87517547
 C     48  47  46     1.584518854416   108.15079326    17.42717518
 C     49  48  47     1.540259718359   106.81955824   348.47611014
 H     46  10   3     1.119553482421   160.45998365    94.14675283
 H     46  10   3     1.058725649071    57.04824441    53.44342291
 H     47  46  10     1.105531546361   109.45980642   297.96679500
 H     47  46  10     1.077450694928   106.67231686   185.98339928
 H     48  47  46     1.029028668211   109.45454539   255.36690300
 H     48  47  46     1.105350623106   110.86150052   135.61003420
 H     49  48  47     1.071867529128   109.21981843   226.24525716
 H     49  48  47     1.122051692214   115.39968080   109.33417326
 H     50  49  48     1.074523150053   108.92569615   237.01062448
 H     50  49  48     1.094394809929   115.36856745   124.29631022
 C     40  33  32     4.595508676958   155.64641874    89.68856395
 C     61  40  33     1.514628667364   145.05746156    83.93728510
 C     62  61  40     1.569362928070   108.02701852   314.10646302
 C     63  62  61     1.544053107895   106.37623889    14.97804348
 C     61  40  33     1.512117720285    44.46989801    33.35159949
 H     61  40  33     1.118793993548    70.14665040   178.99325976
 H     61  40  33     1.058772874605   101.83854683   279.90235874
 H     62  61  40     1.041921302210   117.47967921   184.45256398
 H     62  61  40     1.070840791154   102.45842594    70.53437827
 H     63  62  61     1.055888251663   111.32474070   255.39473790
 H     63  62  61     1.046565812551   117.85866481   124.88428662
 H     64  63  62     1.052710786494   104.56634676   231.51220603
 H     64  63  62     1.082866566111   118.61270679   118.42561747
 H     65  61  40     1.087152243248   111.66521202   271.12870332
 H     65  61  40     1.071214264281   106.13332685    38.16139701
 C     38  32  31     3.545842636102   161.68746541     5.15773252
 C     76  38  32     1.480371574977    79.94799018    23.01403087
 C     77  76  38     1.570286598045   108.13109873   157.11933048
 C     78  77  76     1.558653264841   105.55892983   341.62884207
 C     76  38  32     1.496328840864   145.82536930   136.66667534
 H     76  38  32     1.087474137624    95.55848320   273.33148028
 H     76  38  32     1.098407938791    38.65070686   167.12498985
 H     77  76  38     1.063202708800   109.86379395    34.02752277
 H     77  76  38     1.061602562167   107.92945351   282.86246847
 H     78  77  76     1.157065253130   104.06651373   228.61844465
 H     78  77  76     1.078702924813   112.44080930   105.84183144
 H     79  78  77     1.118481112938   113.22615978   252.87580708
 H     79  78  77     1.094897255454   110.84981517   126.98836324
 H     80  76  38     1.060613030280   107.46109406    13.62950531
 H     80  76  38     1.088531120364   107.24605634   131.03370777

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.950152416364     0.00000000     0.00000000
 C      2   1   0     2.956802494799   107.51150570     0.00000000
 C      3   2   1     2.883675022579   109.09537245   354.04981033
 C      4   3   2     2.901760471900   107.12055627   359.70324815
 H      1   2   3     2.042303542060   114.00569654   243.35732268
 H      1   2   3     2.081617184453   109.37842683   128.73046545
 H      2   1   3     2.035385060746   110.35932188   234.07223365
 H      2   1   3     2.094358844382   106.87319062   121.14283519
 H      3   2   1     2.154619298065   107.06074806   240.44479622
 H      3   2   1     2.103376394412   113.35835689   123.36589558
 H      4   3   2     2.218477313776   112.42536735   233.17736813
 H      4   3   2     2.065255400731   109.86139377   113.98283041
 H      5   4   3     2.128019584148   119.32550331   239.15352037
 H      5   4   3     2.088468008254   107.40411546   116.44903863
 C     14   5   4    13.569036356627   134.88412144    59.43204314
 C     16  14   5     2.942516586619   146.28748736   339.49972200
 C     17  16  14     2.918999958699   103.58605215   244.90613056
 C     18  17  16     2.968795241169   110.54413745     0.80985476
 C     16  14   5     2.905142800796    84.86237151   215.66069502
 H     16  14   5     1.988167924218    45.28269270   343.98288122
 H     16  14   5     2.081274051312    80.52084802   103.43858688
 H     17  16  14     2.045535797266   108.00902333   120.41585700
 H     17  16  14     2.067674745181   103.94551947     5.60892730
 H     18  17  16     2.003555342511   112.70746369   240.31979843
 H     18  17  16     2.022713279609   110.49174222   119.47690402
 H     19  18  17     2.134888775178   109.28261781   239.46822316
 H     19  18  17     1.992474041543   112.45540266   116.42745160
 H     20  16  14     2.098361973991   122.56745792   270.48771343
 H     20  16  14     2.043527158791   108.34724624    37.25676790
 C     14   5   4     6.851579916064   166.15049660    98.79279699
 C     31  14   5     2.889736678573    53.66322857    72.99318594
 C     32  31  14     2.924744222762   114.21124101   246.10008699
 C     33  32  31     2.839246698991   100.73147651     1.06203117
 C     31  14   5     2.906126011858   121.28753834   347.25320475
 H     31  14   5     2.085216673401    51.70723971   253.57137046
 H     31  14   5     2.037927484874   120.57149437   167.32590712
 H     32  31  14     1.992474041543    96.91790146   138.90405431
 H     32  31  14     2.080930861591   119.30488935    24.25737648
 H     33  32  31     2.014309781370   109.03659084   255.01510561
 H     33  32  31     1.963315413072   116.78397805   131.54021256
 H     34  33  32     2.021300400170   109.88424273   220.42617128
 H     34  33  32     2.054159253812   108.66943631   115.74135463
 H     35  31  14     2.071729436173   112.23567860   172.78502186
 H     35  31  14     2.063525560909   112.41000374   300.60093505
 C     10   3   2     5.570975462378   148.11847656   109.95734339
 C     46  10   3     2.979002062206    67.47543679   191.04034561
 C     47  46  10     2.910730386562   108.68018160    65.87517547
 C     48  47  46     2.994306688881   108.15079326    17.42717518
 C     49  48  47     2.910669042810   106.81955824   348.47611014
 H     46  10   3     2.115649474053   160.45998365    94.14675283
 H     46  10   3     2.000701527701    57.04824441    53.44342291
 H     47  46  10     2.089151855033   109.45980642   297.96679500
 H     47  46  10     2.036086736216   106.67231686   185.98339928
 H     48  47  46     1.944582366872   109.45454539   255.36690300
 H     48  47  46     2.088809959629   110.86150052   135.61003420
 H     49  48  47     2.025536081896   109.21981843   226.24525716
 H     49  48  47     2.120370406387   115.39968080   109.33417326
 H     50  49  48     2.030554478159   108.92569615   237.01062448
 H     50  49  48     2.068106473151   115.36856745   124.29631022
 C     40  33  32     8.684252845510   155.64641874    89.68856395
 C     61  40  33     2.862233375904   145.05746156    83.93728510
 C     62  61  40     2.965666138781   108.02701852   314.10646302
 C     63  62  61     2.917837510151   106.37623889    14.97804348
 C     61  40  33     2.857488373588    44.46989801    33.35159949
 H     61  40  33     2.114214248083    70.14665040   178.99325976
 H     61  40  33     2.000790771029   101.83854683   279.90235874
 H     62  61  40     1.968945914276   117.47967921   184.45256398
 H     62  61  40     2.023595828313   102.45842594    70.53437827
 H     63  62  61     1.995339623668   111.32474070   255.39473790
 H     63  62  61     1.977722766846   117.85866481   124.88428662
 H     64  63  62     1.989335084698   104.56634676   231.51220603
 H     64  63  62     2.046321249529   118.61270679   118.42561747
 H     65  61  40     2.054420005618   111.66521202   271.12870332
 H     65  61  40     2.024301590242   106.13332685    38.16139701
 C     38  32  31     6.700671496214   161.68746541     5.15773252
 C     76  38  32     2.797496853148    79.94799018    23.01403087
 C     77  76  38     2.967411622072   108.13109873   157.11933048
 C     78  77  76     2.945427808292   105.55892983   341.62884207
 C     76  38  32     2.827651715520   145.82536930   136.66667534
 H     76  38  32     2.055028297831    95.55848320   273.33148028
 H     76  38  32     2.075690187641    38.65070686   167.12498985
 H     77  76  38     2.009161944476   109.86379395    34.02752277
 H     77  76  38     2.006138105565   107.92945351   282.86246847
 H     78  77  76     2.186536447491   104.06651373   228.61844465
 H     78  77  76     2.038453107756   112.44080930   105.84183144
 H     79  78  77     2.113622989417   113.22615978   252.87580708
 H     79  78  77     2.069055957589   110.84981517   126.98836324
 H     80  76  38     2.004268161298   107.46109406    13.62950531
 H     80  76  38     2.057025705738   107.24605634   131.03370777

---------------------
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             ...     81500
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    148403
          la=0 lb=0:  28394 shell pairs
          la=1 lb=0:  25654 shell pairs
          la=1 lb=1:   5860 shell pairs
          la=2 lb=0:   9473 shell pairs
          la=2 lb=1:   4237 shell pairs
          la=2 lb=2:    793 shell pairs
          la=3 lb=0:   4299 shell pairs
          la=3 lb=1:   1938 shell pairs
          la=3 lb=2:    692 shell pairs
          la=3 lb=3:    160 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2956.447611210063 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.7 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            ....   2956.4476112101 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                        ... 6.547e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.263 sec
Total time needed                          ...    0.528 sec

Time for model grid setup =    1.213 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.2 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                  ...    46728
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95094
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1057
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                  ...   204935
Total number of batches                      ...     3249
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2277
UseSFitting                                  ... on

Time for X-Grid setup             =    4.836 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4249768925   0.000000000000 0.03314496  0.00042417  0.2188195 0.7000
  1  -1170.0531717689  -0.628194876437 0.02684587  0.00034021  0.1628309 0.7000
                               ***Turning on DIIS***
  2  -1170.4252739761  -0.372102207216 0.01953755  0.00022722  0.1207315 0.7000
  3  -1174.7677532922  -4.342479316064 0.04915161  0.00049140  0.0891062 0.0000
  4  -1170.9786773731   3.789075919102 0.00489653  0.00008577  0.0072935 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  -1171.21066702  -0.2319896440  0.000961  0.000961  0.002385  0.000039
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18860258   0.0220644364  0.000412  0.000499  0.002455  0.000036
  7  -1171.18872750  -0.0001249199  0.000140  0.000308  0.001065  0.000014
  8  -1171.18874688  -0.0000193834  0.000051  0.000048  0.000257  0.000004
  9  -1171.18874815  -0.0000012624  0.000011  0.000012  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.614670399 Eh
New exchange energy                            =   -177.614523460 Eh
Exchange energy change after final integration =      0.000146939 Eh
Total energy after final integration           =  -1171.188601209 Eh
Final COS-X integration done in                =    42.719 sec

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

Total Energy       :        -1171.18860121 Eh          -31869.66206 eV

Components:
Nuclear Repulsion  :         2956.44761121 Eh           80449.02945 eV
Electronic Energy  :        -4127.63621242 Eh         -112318.69151 eV
One Electron Energy:        -7465.77441419 Eh         -203154.04996 eV
Two Electron Energy:         3338.13820177 Eh           90835.35845 eV
Max COSX asymmetry :            0.00000586 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2342.03727410 Eh          -63730.07420 eV
Kinetic Energy     :         1170.84867289 Eh           31860.41214 eV
Virial Ratio       :            2.00029033


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

  Last Energy change         ...   -1.5598e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0288e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1711e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9226e-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     -11.223078      -305.3955 
   1   2.0000     -11.222280      -305.3738 
   2   2.0000     -11.221987      -305.3658 
   3   2.0000     -11.220551      -305.3267 
   4   2.0000     -11.217964      -305.2563 
   5   2.0000     -11.216190      -305.2081 
   6   2.0000     -11.216016      -305.2033 
   7   2.0000     -11.213831      -305.1439 
   8   2.0000     -11.213118      -305.1245 
   9   2.0000     -11.212165      -305.0985 
  10   2.0000     -11.211575      -305.0825 
  11   2.0000     -11.210784      -305.0609 
  12   2.0000     -11.209589      -305.0284 
  13   2.0000     -11.209211      -305.0181 
  14   2.0000     -11.207563      -304.9733 
  15   2.0000     -11.207366      -304.9679 
  16   2.0000     -11.207067      -304.9598 
  17   2.0000     -11.206396      -304.9415 
  18   2.0000     -11.205284      -304.9113 
  19   2.0000     -11.204656      -304.8942 
  20   2.0000     -11.203250      -304.8559 
  21   2.0000     -11.202701      -304.8410 
  22   2.0000     -11.202417      -304.8333 
  23   2.0000     -11.201548      -304.8096 
  24   2.0000     -11.200807      -304.7895 
  25   2.0000     -11.198020      -304.7136 
  26   2.0000     -11.196525      -304.6729 
  27   2.0000     -11.195500      -304.6450 
  28   2.0000     -11.195321      -304.6402 
  29   2.0000     -11.193709      -304.5963 
  30   2.0000      -1.110621       -30.2215 
  31   2.0000      -1.107352       -30.1326 
  32   2.0000      -1.106422       -30.1073 
  33   2.0000      -1.100424       -29.9441 
  34   2.0000      -1.100034       -29.9334 
  35   2.0000      -1.090708       -29.6797 
  36   2.0000      -0.973696       -26.4956 
  37   2.0000      -0.970541       -26.4098 
  38   2.0000      -0.963705       -26.2237 
  39   2.0000      -0.963509       -26.2184 
  40   2.0000      -0.960728       -26.1427 
  41   2.0000      -0.959721       -26.1153 
  42   2.0000      -0.957870       -26.0650 
  43   2.0000      -0.957291       -26.0492 
  44   2.0000      -0.955864       -26.0104 
  45   2.0000      -0.953257       -25.9395 
  46   2.0000      -0.951675       -25.8964 
  47   2.0000      -0.948133       -25.8000 
  48   2.0000      -0.783434       -21.3183 
  49   2.0000      -0.777761       -21.1640 
  50   2.0000      -0.777012       -21.1436 
  51   2.0000      -0.776777       -21.1372 
  52   2.0000      -0.775482       -21.1019 
  53   2.0000      -0.771129       -20.9835 
  54   2.0000      -0.770353       -20.9624 
  55   2.0000      -0.769040       -20.9266 
  56   2.0000      -0.768405       -20.9094 
  57   2.0000      -0.762903       -20.7596 
  58   2.0000      -0.759768       -20.6743 
  59   2.0000      -0.758541       -20.6410 
  60   2.0000      -0.664880       -18.0923 
  61   2.0000      -0.663762       -18.0619 
  62   2.0000      -0.657205       -17.8835 
  63   2.0000      -0.655945       -17.8492 
  64   2.0000      -0.654585       -17.8122 
  65   2.0000      -0.643383       -17.5073 
  66   2.0000      -0.639342       -17.3974 
  67   2.0000      -0.637652       -17.3514 
  68   2.0000      -0.632864       -17.2211 
  69   2.0000      -0.629826       -17.1384 
  70   2.0000      -0.629048       -17.1173 
  71   2.0000      -0.625394       -17.0178 
  72   2.0000      -0.587994       -16.0001 
  73   2.0000      -0.580502       -15.7963 
  74   2.0000      -0.579955       -15.7814 
  75   2.0000      -0.579141       -15.7592 
  76   2.0000      -0.575823       -15.6689 
  77   2.0000      -0.574349       -15.6288 
  78   2.0000      -0.570925       -15.5357 
  79   2.0000      -0.568345       -15.4655 
  80   2.0000      -0.568061       -15.4577 
  81   2.0000      -0.563975       -15.3465 
  82   2.0000      -0.560853       -15.2616 
  83   2.0000      -0.553697       -15.0669 
  84   2.0000      -0.497121       -13.5274 
  85   2.0000      -0.486830       -13.2473 
  86   2.0000      -0.485749       -13.2179 
  87   2.0000      -0.483187       -13.1482 
  88   2.0000      -0.481651       -13.1064 
  89   2.0000      -0.480928       -13.0867 
  90   2.0000      -0.477594       -12.9960 
  91   2.0000      -0.477460       -12.9923 
  92   2.0000      -0.477309       -12.9882 
  93   2.0000      -0.476989       -12.9795 
  94   2.0000      -0.475014       -12.9258 
  95   2.0000      -0.474067       -12.9000 
  96   2.0000      -0.471456       -12.8290 
  97   2.0000      -0.470593       -12.8055 
  98   2.0000      -0.468957       -12.7610 
  99   2.0000      -0.467084       -12.7100 
 100   2.0000      -0.463806       -12.6208 
 101   2.0000      -0.456504       -12.4221 
 102   2.0000      -0.454651       -12.3717 
 103   2.0000      -0.453791       -12.3483 
 104   2.0000      -0.453500       -12.3403 
 105   2.0000      -0.451553       -12.2874 
 106   2.0000      -0.451164       -12.2768 
 107   2.0000      -0.450705       -12.2643 
 108   2.0000      -0.448237       -12.1972 
 109   2.0000      -0.446741       -12.1564 
 110   2.0000      -0.442854       -12.0507 
 111   2.0000      -0.442491       -12.0408 
 112   2.0000      -0.440133       -11.9766 
 113   2.0000      -0.439621       -11.9627 
 114   2.0000      -0.436020       -11.8647 
 115   2.0000      -0.434932       -11.8351 
 116   2.0000      -0.433920       -11.8076 
 117   2.0000      -0.429901       -11.6982 
 118   2.0000      -0.427114       -11.6224 
 119   2.0000      -0.413297       -11.2464 
 120   0.0000       0.109071         2.9680 
 121   0.0000       0.118551         3.2259 
 122   0.0000       0.130531         3.5519 
 123   0.0000       0.136292         3.7087 
 124   0.0000       0.142412         3.8752 
 125   0.0000       0.146457         3.9853 
 126   0.0000       0.150243         4.0883 
 127   0.0000       0.152073         4.1381 
 128   0.0000       0.158178         4.3042 
 129   0.0000       0.161498         4.3946 
 130   0.0000       0.163315         4.4440 
 131   0.0000       0.166778         4.5383 
 132   0.0000       0.170578         4.6417 
 133   0.0000       0.173669         4.7258 
 134   0.0000       0.178288         4.8515 
 135   0.0000       0.180102         4.9008 
 136   0.0000       0.181261         4.9324 
 137   0.0000       0.183660         4.9976 
 138   0.0000       0.184439         5.0188 
 139   0.0000       0.185911         5.0589 
 140   0.0000       0.192531         5.2390 
 141   0.0000       0.193225         5.2579 
 142   0.0000       0.194246         5.2857 
 143   0.0000       0.198051         5.3892 
 144   0.0000       0.201000         5.4695 
 145   0.0000       0.203034         5.5248 
 146   0.0000       0.208753         5.6805 
 147   0.0000       0.209512         5.7011 
 148   0.0000       0.211876         5.7654 
 149   0.0000       0.212454         5.7812 
 150   0.0000       0.213818         5.8183 
 151   0.0000       0.216500         5.8913 
 152   0.0000       0.221991         6.0407 
 153   0.0000       0.224653         6.1131 
 154   0.0000       0.226432         6.1615 
 155   0.0000       0.234729         6.3873 
 156   0.0000       0.239321         6.5123 
 157   0.0000       0.243077         6.6145 
 158   0.0000       0.251384         6.8405 
 159   0.0000       0.253517         6.8986 
 160   0.0000       0.255962         6.9651 
 161   0.0000       0.258192         7.0258 
 162   0.0000       0.261482         7.1153 
 163   0.0000       0.264078         7.1859 
 164   0.0000       0.265956         7.2370 
 165   0.0000       0.268850         7.3158 
 166   0.0000       0.271366         7.3842 
 167   0.0000       0.272940         7.4271 
 168   0.0000       0.275332         7.4922 
 169   0.0000       0.276163         7.5148 
 170   0.0000       0.279558         7.6072 
 171   0.0000       0.279846         7.6150 
 172   0.0000       0.281446         7.6585 
 173   0.0000       0.282386         7.6841 
 174   0.0000       0.285095         7.7578 
 175   0.0000       0.286411         7.7936 
 176   0.0000       0.287471         7.8225 
 177   0.0000       0.289925         7.8893 
 178   0.0000       0.291380         7.9288 
 179   0.0000       0.294271         8.0075 
 180   0.0000       0.296509         8.0684 
 181   0.0000       0.302087         8.2202 
 182   0.0000       0.302634         8.2351 
 183   0.0000       0.305865         8.3230 
 184   0.0000       0.309118         8.4115 
 185   0.0000       0.312884         8.5140 
 186   0.0000       0.313293         8.5251 
 187   0.0000       0.317833         8.6487 
 188   0.0000       0.320863         8.7311 
 189   0.0000       0.323656         8.8071 
 190   0.0000       0.327684         8.9167 
 191   0.0000       0.328304         8.9336 
 192   0.0000       0.332444         9.0463 
 193   0.0000       0.337711         9.1896 
 194   0.0000       0.338313         9.2060 
 195   0.0000       0.340324         9.2607 
 196   0.0000       0.343765         9.3543 
 197   0.0000       0.344374         9.3709 
 198   0.0000       0.350543         9.5388 
 199   0.0000       0.352659         9.5963 
 200   0.0000       0.353895         9.6300 
 201   0.0000       0.356225         9.6934 
 202   0.0000       0.360587         9.8121 
 203   0.0000       0.362343         9.8599 
 204   0.0000       0.363797         9.8994 
 205   0.0000       0.366764         9.9802 
 206   0.0000       0.375009        10.2045 
 207   0.0000       0.375340        10.2135 
 208   0.0000       0.379254        10.3200 
 209   0.0000       0.381765        10.3884 
 210   0.0000       0.384020        10.4497 
 211   0.0000       0.386844        10.5266 
 212   0.0000       0.390643        10.6299 
 213   0.0000       0.392751        10.6873 
 214   0.0000       0.394054        10.7227 
 215   0.0000       0.399717        10.8768 
 216   0.0000       0.405302        11.0288 
 217   0.0000       0.406296        11.0559 
 218   0.0000       0.409025        11.1301 
 219   0.0000       0.411522        11.1981 
 220   0.0000       0.419973        11.4280 
 221   0.0000       0.423865        11.5339 
 222   0.0000       0.425907        11.5895 
 223   0.0000       0.427525        11.6336 
 224   0.0000       0.432900        11.7798 
 225   0.0000       0.436651        11.8819 
 226   0.0000       0.437620        11.9083 
 227   0.0000       0.442200        12.0329 
 228   0.0000       0.446330        12.1453 
 229   0.0000       0.450300        12.2533 
 230   0.0000       0.456035        12.4093 
 231   0.0000       0.458180        12.4677 
 232   0.0000       0.462116        12.5748 
 233   0.0000       0.465257        12.6603 
 234   0.0000       0.468439        12.7469 
 235   0.0000       0.470758        12.8100 
 236   0.0000       0.472642        12.8613 
 237   0.0000       0.478184        13.0121 
 238   0.0000       0.481786        13.1101 
 239   0.0000       0.486387        13.2353 
 240   0.0000       0.489494        13.3198 
 241   0.0000       0.495716        13.4891 
 242   0.0000       0.500829        13.6282 
 243   0.0000       0.502287        13.6679 
 244   0.0000       0.504205        13.7201 
 245   0.0000       0.507890        13.8204 
 246   0.0000       0.512026        13.9329 
 247   0.0000       0.516773        14.0621 
 248   0.0000       0.520333        14.1590 
 249   0.0000       0.522715        14.2238 
 250   0.0000       0.525542        14.3007 
 251   0.0000       0.528432        14.3794 
 252   0.0000       0.531293        14.4572 
 253   0.0000       0.532924        14.5016 
 254   0.0000       0.537210        14.6182 
 255   0.0000       0.541225        14.7275 
 256   0.0000       0.545091        14.8327 
 257   0.0000       0.546289        14.8653 
 258   0.0000       0.547147        14.8886 
 259   0.0000       0.547643        14.9021 
 260   0.0000       0.555163        15.1067 
 261   0.0000       0.558062        15.1856 
 262   0.0000       0.560114        15.2415 
 263   0.0000       0.561159        15.2699 
 264   0.0000       0.561712        15.2850 
 265   0.0000       0.564255        15.3541 
 266   0.0000       0.568466        15.4688 
 267   0.0000       0.569291        15.4912 
 268   0.0000       0.571654        15.5555 
 269   0.0000       0.575902        15.6711 
 270   0.0000       0.578084        15.7305 
 271   0.0000       0.578282        15.7358 
 272   0.0000       0.582883        15.8610 
 273   0.0000       0.583773        15.8853 
 274   0.0000       0.586277        15.9534 
 275   0.0000       0.587168        15.9777 
 276   0.0000       0.589858        16.0508 
 277   0.0000       0.592639        16.1265 
 278   0.0000       0.593569        16.1518 
 279   0.0000       0.595406        16.2018 
 280   0.0000       0.598313        16.2809 
 281   0.0000       0.599310        16.3080 
 282   0.0000       0.601226        16.3602 
 283   0.0000       0.603405        16.4195 
 284   0.0000       0.604503        16.4494 
 285   0.0000       0.606930        16.5154 
 286   0.0000       0.608548        16.5594 
 287   0.0000       0.609338        16.5809 
 288   0.0000       0.613607        16.6971 
 289   0.0000       0.613840        16.7034 
 290   0.0000       0.615394        16.7457 
 291   0.0000       0.616184        16.7672 
 292   0.0000       0.619861        16.8673 
 293   0.0000       0.622444        16.9376 
 294   0.0000       0.624224        16.9860 
 295   0.0000       0.626819        17.0566 
 296   0.0000       0.627963        17.0877 
 297   0.0000       0.630299        17.1513 
 298   0.0000       0.634232        17.2583 
 299   0.0000       0.636805        17.3284 
 300   0.0000       0.638622        17.3778 
 301   0.0000       0.642347        17.4792 
 302   0.0000       0.644566        17.5395 
 303   0.0000       0.645231        17.5576 
 304   0.0000       0.648084        17.6353 
 305   0.0000       0.652500        17.7554 
 306   0.0000       0.654273        17.8037 
 307   0.0000       0.655859        17.8468 
 308   0.0000       0.659609        17.9489 
 309   0.0000       0.661779        18.0079 
 310   0.0000       0.662229        18.0202 
 311   0.0000       0.665954        18.1215 
 312   0.0000       0.668898        18.2016 
 313   0.0000       0.674698        18.3595 
 314   0.0000       0.677614        18.4388 
 315   0.0000       0.680908        18.5284 
 316   0.0000       0.683984        18.6122 
 317   0.0000       0.686052        18.6684 
 318   0.0000       0.687012        18.6945 
 319   0.0000       0.688655        18.7393 
 320   0.0000       0.691627        18.8201 
 321   0.0000       0.692533        18.8448 
 322   0.0000       0.697521        18.9805 
 323   0.0000       0.698140        18.9974 
 324   0.0000       0.699373        19.0309 
 325   0.0000       0.702938        19.1279 
 326   0.0000       0.706410        19.2224 
 327   0.0000       0.707797        19.2601 
 328   0.0000       0.711670        19.3655 
 329   0.0000       0.713727        19.4215 
 330   0.0000       0.720933        19.6176 
 331   0.0000       0.724242        19.7076 
 332   0.0000       0.726136        19.7592 
 333   0.0000       0.726673        19.7738 
 334   0.0000       0.731067        19.8934 
 335   0.0000       0.732006        19.9189 
 336   0.0000       0.733616        19.9627 
 337   0.0000       0.737316        20.0634 
 338   0.0000       0.738242        20.0886 
 339   0.0000       0.742962        20.2170 
 340   0.0000       0.744510        20.2592 
 341   0.0000       0.748781        20.3754 
 342   0.0000       0.751058        20.4373 
 343   0.0000       0.751512        20.4497 
 344   0.0000       0.756522        20.5860 
 345   0.0000       0.761319        20.7166 
 346   0.0000       0.764077        20.7916 
 347   0.0000       0.767324        20.8799 
 348   0.0000       0.770495        20.9662 
 349   0.0000       0.774021        21.0622 
 350   0.0000       0.778370        21.1805 
 351   0.0000       0.781911        21.2769 
 352   0.0000       0.785293        21.3689 
 353   0.0000       0.790403        21.5080 
 354   0.0000       0.794920        21.6309 
 355   0.0000       0.797479        21.7005 
 356   0.0000       0.809554        22.0291 
 357   0.0000       0.810069        22.0431 
 358   0.0000       0.812061        22.0973 
 359   0.0000       0.818907        22.2836 
 360   0.0000       0.822940        22.3933 
 361   0.0000       0.825760        22.4701 
 362   0.0000       0.832935        22.6653 
 363   0.0000       0.837876        22.7998 
 364   0.0000       0.838345        22.8125 
 365   0.0000       0.847999        23.0752 
 366   0.0000       0.850956        23.1557 
 367   0.0000       0.852785        23.2055 
 368   0.0000       0.858528        23.3617 
 369   0.0000       0.860612        23.4185 
 370   0.0000       0.863332        23.4925 
 371   0.0000       0.869197        23.6520 
 372   0.0000       0.873129        23.7590 
 373   0.0000       0.875574        23.8256 
 374   0.0000       0.879713        23.9382 
 375   0.0000       0.885187        24.0872 
 376   0.0000       0.888125        24.1671 
 377   0.0000       0.891208        24.2510 
 378   0.0000       0.894193        24.3322 
 379   0.0000       0.900259        24.4973 
 380   0.0000       0.905179        24.6312 
 381   0.0000       0.914078        24.8733 
 382   0.0000       0.920075        25.0365 
 383   0.0000       0.927926        25.2502 
 384   0.0000       0.945960        25.7409 
 385   0.0000       0.949781        25.8448 
 386   0.0000       0.953258        25.9395 
 387   0.0000       0.965323        26.2678 
 388   0.0000       0.969050        26.3692 
 389   0.0000       0.973341        26.4860 
 390   0.0000       0.974343        26.5132 
 391   0.0000       0.975654        26.5489 
 392   0.0000       0.986135        26.8341 
 393   0.0000       0.999685        27.2028 
 394   0.0000       1.005141        27.3513 
 395   0.0000       1.042781        28.3755 
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 1197   0.0000       4.877604       132.7264 
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 1199   0.0000       4.880946       132.8173 
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 1207   0.0000       4.994786       135.9150 
 1208   0.0000       5.025977       136.7638 
 1209   0.0000       5.050553       137.4325 
 1210   0.0000       5.053208       137.5048 
 1211   0.0000       5.066100       137.8556 
 1212   0.0000       5.083174       138.3202 
 1213   0.0000       5.092614       138.5771 
 1214   0.0000       5.102679       138.8509 
 1215   0.0000       5.111397       139.0882 
 1216   0.0000       5.114305       139.1673 
 1217   0.0000       5.119790       139.3166 
 1218   0.0000       5.131221       139.6276 
 1219   0.0000       5.150843       140.1616 
 1220   0.0000       5.163283       140.5001 
 1221   0.0000       5.173489       140.7778 
 1222   0.0000       5.179164       140.9322 
 1223   0.0000       5.184913       141.0887 
 1224   0.0000       5.203363       141.5907 
 1225   0.0000       5.206617       141.6793 
 1226   0.0000       5.212204       141.8313 
 1227   0.0000       5.221129       142.0742 
 1228   0.0000       5.222636       142.1152 
 1229   0.0000       5.226080       142.2089 
 1230   0.0000       5.243307       142.6776 
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 1235   0.0000       5.273710       143.5049 
 1236   0.0000       5.278022       143.6223 
 1237   0.0000       5.282118       143.7337 
 1238   0.0000       5.293123       144.0332 
 1239   0.0000       5.300180       144.2252 
 1240   0.0000       5.314968       144.6276 
 1241   0.0000       5.339147       145.2856 
 1242   0.0000       5.340642       145.3263 
 1243   0.0000       5.357820       145.7937 
 1244   0.0000       5.364421       145.9733 
 1245   0.0000       5.370574       146.1407 
 1246   0.0000       5.391950       146.7224 
 1247   0.0000       5.398834       146.9098 
 1248   0.0000       5.413369       147.3053 
 1249   0.0000       5.414917       147.3474 
 1250   0.0000       5.416379       147.3872 
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 1253   0.0000       5.422936       147.5656 
 1254   0.0000       5.428234       147.7098 
 1255   0.0000       5.433410       147.8506 
 1256   0.0000       5.440030       148.0307 
 1257   0.0000       5.446873       148.2169 
 1258   0.0000       5.463299       148.6639 
 1259   0.0000       5.492388       149.4555 
 1260   0.0000      23.279404       633.4648 
 1261   0.0000      23.288889       633.7229 
 1262   0.0000      23.322093       634.6264 
 1263   0.0000      23.337967       635.0584 
 1264   0.0000      23.392907       636.5534 
 1265   0.0000      23.433267       637.6516 
 1266   0.0000      23.527919       640.2272 
 1267   0.0000      23.556794       641.0130 
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 1269   0.0000      23.571417       641.4109 
 1270   0.0000      23.582476       641.7118 
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 1273   0.0000      23.626502       642.9098 
 1274   0.0000      23.635442       643.1531 
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 1276   0.0000      23.654783       643.6794 
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 1280   0.0000      23.704268       645.0259 
 1281   0.0000      23.715656       645.3358 
 1282   0.0000      23.717280       645.3800 
 1283   0.0000      23.721283       645.4889 
 1284   0.0000      23.730576       645.7418 
 1285   0.0000      23.746977       646.1881 
 1286   0.0000      23.758322       646.4968 
 1287   0.0000      23.786021       647.2505 
 1288   0.0000      23.821996       648.2295 
 1289   0.0000      23.831633       648.4917 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.156397
   1 C :   -0.195549
   2 C :   -0.086552
   3 C :   -0.180370
   4 C :   -0.175481
   5 H :    0.095027
   6 H :    0.048622
   7 H :    0.093122
   8 H :    0.085568
   9 H :    0.016852
  10 H :    0.096581
  11 H :    0.093181
  12 H :    0.089213
  13 H :    0.085056
  14 H :    0.078880
  15 C :   -0.176429
  16 C :   -0.137555
  17 C :   -0.157523
  18 C :   -0.134590
  19 C :   -0.195750
  20 H :    0.060890
  21 H :    0.091109
  22 H :    0.086738
  23 H :    0.079164
  24 H :    0.084065
  25 H :    0.080138
  26 H :    0.073980
  27 H :    0.079341
  28 H :    0.094983
  29 H :    0.071870
  30 C :   -0.183588
  31 C :   -0.139497
  32 C :   -0.154470
  33 C :   -0.179116
  34 C :   -0.152375
  35 H :    0.072143
  36 H :    0.097611
  37 H :    0.058735
  38 H :    0.094414
  39 H :    0.062005
  40 H :    0.096952
  41 H :    0.088412
  42 H :    0.074096
  43 H :    0.089380
  44 H :    0.080829
  45 C :   -0.170948
  46 C :   -0.180218
  47 C :   -0.128544
  48 C :   -0.193370
  49 C :   -0.205165
  50 H :    0.093271
  51 H :    0.089925
  52 H :    0.091866
  53 H :    0.090242
  54 H :    0.095528
  55 H :    0.088226
  56 H :    0.077534
  57 H :    0.090537
  58 H :    0.082399
  59 H :    0.086088
  60 C :   -0.104822
  61 C :   -0.168497
  62 C :   -0.126580
  63 C :   -0.205999
  64 C :   -0.159269
  65 H :    0.070385
  66 H :    0.035365
  67 H :    0.091713
  68 H :    0.077524
  69 H :    0.081403
  70 H :    0.077511
  71 H :    0.072694
  72 H :    0.092900
  73 H :    0.080998
  74 H :    0.080168
  75 C :   -0.157573
  76 C :   -0.170573
  77 C :   -0.135899
  78 C :   -0.187017
  79 C :   -0.171857
  80 H :    0.070405
  81 H :    0.073825
  82 H :    0.070062
  83 H :    0.078119
  84 H :    0.071990
  85 H :    0.101275
  86 H :    0.105542
  87 H :    0.084144
  88 H :    0.076976
  89 H :    0.093996
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236540
   1 C :   -0.236399
   2 C :   -0.241143
   3 C :   -0.252688
   4 C :   -0.245636
   5 H :    0.113087
   6 H :    0.116659
   7 H :    0.112966
   8 H :    0.120964
   9 H :    0.137263
  10 H :    0.122098
  11 H :    0.130501
  12 H :    0.124331
  13 H :    0.122679
  14 H :    0.127792
  15 C :   -0.252918
  16 C :   -0.229513
  17 C :   -0.231381
  18 C :   -0.230557
  19 C :   -0.249022
  20 H :    0.115095
  21 H :    0.120745
  22 H :    0.117768
  23 H :    0.121617
  24 H :    0.115797
  25 H :    0.117584
  26 H :    0.122751
  27 H :    0.109951
  28 H :    0.122738
  29 H :    0.123378
  30 C :   -0.240694
  31 C :   -0.240807
  32 C :   -0.235743
  33 C :   -0.252026
  34 C :   -0.225555
  35 H :    0.121187
  36 H :    0.116355
  37 H :    0.127657
  38 H :    0.116744
  39 H :    0.122955
  40 H :    0.104037
  41 H :    0.114636
  42 H :    0.119946
  43 H :    0.119757
  44 H :    0.134106
  45 C :   -0.218671
  46 C :   -0.246325
  47 C :   -0.230375
  48 C :   -0.235702
  49 C :   -0.236268
  50 H :    0.118783
  51 H :    0.104504
  52 H :    0.120571
  53 H :    0.118067
  54 H :    0.104300
  55 H :    0.123963
  56 H :    0.114729
  57 H :    0.121109
  58 H :    0.112184
  59 H :    0.114826
  60 C :   -0.254429
  61 C :   -0.229073
  62 C :   -0.224987
  63 C :   -0.228765
  64 C :   -0.230336
  65 H :    0.128104
  66 H :    0.111362
  67 H :    0.108773
  68 H :    0.125160
  69 H :    0.113621
  70 H :    0.117935
  71 H :    0.113136
  72 H :    0.111739
  73 H :    0.121536
  74 H :    0.120259
  75 C :   -0.274016
  76 C :   -0.250923
  77 C :   -0.226437
  78 C :   -0.223647
  79 C :   -0.228183
  80 H :    0.123187
  81 H :    0.124750
  82 H :    0.116189
  83 H :    0.117407
  84 H :    0.130852
  85 H :    0.116277
  86 H :    0.116723
  87 H :    0.120870
  88 H :    0.114967
  89 H :    0.119736

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783783  s :     2.783783
      pz      :     1.027611  p :     3.030722
      px      :     0.998958
      py      :     1.004153
      dz2     :     0.056355  d :     0.383778
      dxz     :     0.082162
      dyz     :     0.058711
      dx2y2   :     0.089392
      dxy     :     0.097157
      f0      :     0.004992  f :     0.038257
      f+1     :     0.003196
      f-1     :     0.003033
      f+2     :     0.005004
      f-2     :     0.005888
      f+3     :     0.009457
      f-3     :     0.006687
  1 C s       :     2.783127  s :     2.783127
      pz      :     1.028047  p :     3.033226
      px      :     0.997841
      py      :     1.007338
      dz2     :     0.038825  d :     0.382113
      dxz     :     0.084332
      dyz     :     0.082581
      dx2y2   :     0.094501
      dxy     :     0.081873
      f0      :     0.002655  f :     0.037933
      f+1     :     0.005226
      f-1     :     0.005352
      f+2     :     0.005082
      f-2     :     0.003946
      f+3     :     0.007609
      f-3     :     0.008065
  2 C s       :     2.785722  s :     2.785722
      pz      :     1.013483  p :     3.024239
      px      :     1.002280
      py      :     1.008476
      dz2     :     0.057892  d :     0.391884
      dxz     :     0.061217
      dyz     :     0.084185
      dx2y2   :     0.089880
      dxy     :     0.098711
      f0      :     0.004080  f :     0.039299
      f+1     :     0.003806
      f-1     :     0.003243
      f+2     :     0.005335
      f-2     :     0.007479
      f+3     :     0.006439
      f-3     :     0.008918
  3 C s       :     2.784101  s :     2.784101
      pz      :     1.015776  p :     3.023199
      px      :     0.993619
      py      :     1.013803
      dz2     :     0.060270  d :     0.404116
      dxz     :     0.071386
      dyz     :     0.079385
      dx2y2   :     0.104378
      dxy     :     0.088696
      f0      :     0.004216  f :     0.041273
      f+1     :     0.002768
      f-1     :     0.006999
      f+2     :     0.004985
      f-2     :     0.004939
      f+3     :     0.008020
      f-3     :     0.009345
  4 C s       :     2.787346  s :     2.787346
      pz      :     1.018280  p :     3.028520
      px      :     1.004968
      py      :     1.005271
      dz2     :     0.054593  d :     0.390590
      dxz     :     0.066048
      dyz     :     0.088572
      dx2y2   :     0.096043
      dxy     :     0.085334
      f0      :     0.003143  f :     0.039180
      f+1     :     0.005424
      f-1     :     0.004578
      f+2     :     0.006479
      f-2     :     0.004539
      f+3     :     0.008164
      f-3     :     0.006853
  5 H s       :     0.825619  s :     0.825619
      pz      :     0.020797  p :     0.061295
      px      :     0.023652
      py      :     0.016846
  6 H s       :     0.825558  s :     0.825558
      pz      :     0.031029  p :     0.057783
      px      :     0.014502
      py      :     0.012251
  7 H s       :     0.824563  s :     0.824563
      pz      :     0.027736  p :     0.062471
      px      :     0.013918
      py      :     0.020817
  8 H s       :     0.822630  s :     0.822630
      pz      :     0.022247  p :     0.056406
      px      :     0.020983
      py      :     0.013175
  9 H s       :     0.810067  s :     0.810067
      pz      :     0.019193  p :     0.052670
      px      :     0.015048
      py      :     0.018429
 10 H s       :     0.822018  s :     0.822018
      pz      :     0.030328  p :     0.055884
      px      :     0.010853
      py      :     0.014703
 11 H s       :     0.822727  s :     0.822727
      pz      :     0.014382  p :     0.046773
      px      :     0.024099
      py      :     0.008292
 12 H s       :     0.817360  s :     0.817360
      pz      :     0.029863  p :     0.058308
      px      :     0.012815
      py      :     0.015631
 13 H s       :     0.822121  s :     0.822121
      pz      :     0.029053  p :     0.055200
      px      :     0.010984
      py      :     0.015163
 14 H s       :     0.815161  s :     0.815161
      pz      :     0.021199  p :     0.057047
      px      :     0.013271
      py      :     0.022576
 15 C s       :     2.771603  s :     2.771603
      pz      :     1.027791  p :     3.037307
      px      :     1.004698
      py      :     1.004817
      dz2     :     0.086353  d :     0.403613
      dxz     :     0.034783
      dyz     :     0.089218
      dx2y2   :     0.103611
      dxy     :     0.089648
      f0      :     0.003764  f :     0.040395
      f+1     :     0.003204
      f-1     :     0.007639
      f+2     :     0.004300
      f-2     :     0.007445
      f+3     :     0.005753
      f-3     :     0.008289
 16 C s       :     2.779672  s :     2.779672
      pz      :     1.015044  p :     3.027506
      px      :     1.010286
      py      :     1.002176
      dz2     :     0.047180  d :     0.382514
      dxz     :     0.086311
      dyz     :     0.094645
      dx2y2   :     0.086014
      dxy     :     0.068363
      f0      :     0.004240  f :     0.039820
      f+1     :     0.006080
      f-1     :     0.006105
      f+2     :     0.005761
      f-2     :     0.004035
      f+3     :     0.006012
      f-3     :     0.007587
 17 C s       :     2.773291  s :     2.773291
      pz      :     1.022745  p :     3.034252
      px      :     1.007458
      py      :     1.004049
      dz2     :     0.096550  d :     0.384996
      dxz     :     0.048652
      dyz     :     0.050217
      dx2y2   :     0.078839
      dxy     :     0.110737
      f0      :     0.005660  f :     0.038843
      f+1     :     0.003079
      f-1     :     0.002864
      f+2     :     0.007295
      f-2     :     0.006844
      f+3     :     0.005965
      f-3     :     0.007136
 18 C s       :     2.784117  s :     2.784117
      pz      :     1.009690  p :     3.020585
      px      :     1.016960
      py      :     0.993936
      dz2     :     0.055787  d :     0.386300
      dxz     :     0.076732
      dyz     :     0.094836
      dx2y2   :     0.096422
      dxy     :     0.062524
      f0      :     0.003911  f :     0.039555
      f+1     :     0.004701
      f-1     :     0.007661
      f+2     :     0.006223
      f-2     :     0.003806
      f+3     :     0.007868
      f-3     :     0.005384
 19 C s       :     2.777623  s :     2.777623
      pz      :     1.019654  p :     3.037502
      px      :     1.014339
      py      :     1.003509
      dz2     :     0.076999  d :     0.392795
      dxz     :     0.079784
      dyz     :     0.055716
      dx2y2   :     0.092380
      dxy     :     0.087916
      f0      :     0.003888  f :     0.041101
      f+1     :     0.008037
      f-1     :     0.003031
      f+2     :     0.005395
      f-2     :     0.006975
      f+3     :     0.007598
      f-3     :     0.006178
 20 H s       :     0.818736  s :     0.818736
      pz      :     0.032164  p :     0.066170
      px      :     0.015403
      py      :     0.018602
 21 H s       :     0.821642  s :     0.821642
      pz      :     0.013130  p :     0.057612
      px      :     0.030940
      py      :     0.013543
 22 H s       :     0.821563  s :     0.821563
      pz      :     0.022004  p :     0.060669
      px      :     0.024820
      py      :     0.013845
 23 H s       :     0.820209  s :     0.820209
      pz      :     0.022538  p :     0.058174
      px      :     0.011815
      py      :     0.023821
 24 H s       :     0.820225  s :     0.820225
      pz      :     0.035652  p :     0.063977
      px      :     0.013880
      py      :     0.014445
 25 H s       :     0.820240  s :     0.820240
      pz      :     0.015840  p :     0.062176
      px      :     0.025142
      py      :     0.021194
 26 H s       :     0.824761  s :     0.824761
      pz      :     0.023671  p :     0.052488
      px      :     0.010564
      py      :     0.018253
 27 H s       :     0.824805  s :     0.824805
      pz      :     0.021544  p :     0.065244
      px      :     0.029540
      py      :     0.014160
 28 H s       :     0.820979  s :     0.820979
      pz      :     0.014533  p :     0.056283
      px      :     0.012545
      py      :     0.029205
 29 H s       :     0.815911  s :     0.815911
      pz      :     0.029896  p :     0.060711
      px      :     0.018044
      py      :     0.012771
 30 C s       :     2.768551  s :     2.768551
      pz      :     1.009246  p :     3.023933
      px      :     1.002117
      py      :     1.012571
      dz2     :     0.072579  d :     0.405942
      dxz     :     0.106650
      dyz     :     0.071041
      dx2y2   :     0.062995
      dxy     :     0.092677
      f0      :     0.007519  f :     0.042267
      f+1     :     0.006543
      f-1     :     0.003281
      f+2     :     0.006096
      f-2     :     0.008369
      f+3     :     0.005454
      f-3     :     0.005005
 31 C s       :     2.764422  s :     2.764422
      pz      :     0.999852  p :     3.026215
      px      :     1.005810
      py      :     1.020553
      dz2     :     0.108143  d :     0.408014
      dxz     :     0.079346
      dyz     :     0.039156
      dx2y2   :     0.100089
      dxy     :     0.081280
      f0      :     0.005227  f :     0.042156
      f+1     :     0.006547
      f-1     :     0.001847
      f+2     :     0.007662
      f-2     :     0.008077
      f+3     :     0.006913
      f-3     :     0.005882
 32 C s       :     2.752366  s :     2.752366
      pz      :     1.017646  p :     3.035557
      px      :     0.997218
      py      :     1.020694
      dz2     :     0.073783  d :     0.403492
      dxz     :     0.094534
      dyz     :     0.079983
      dx2y2   :     0.054384
      dxy     :     0.100808
      f0      :     0.007291  f :     0.044328
      f+1     :     0.007213
      f-1     :     0.005610
      f+2     :     0.004586
      f-2     :     0.007003
      f+3     :     0.006322
      f-3     :     0.006302
 33 C s       :     2.758034  s :     2.758034
      pz      :     1.017467  p :     3.018745
      px      :     0.996063
      py      :     1.005214
      dz2     :     0.080170  d :     0.431713
      dxz     :     0.121006
      dyz     :     0.056448
      dx2y2   :     0.111959
      dxy     :     0.062131
      f0      :     0.006026  f :     0.043534
      f+1     :     0.007444
      f-1     :     0.005403
      f+2     :     0.006959
      f-2     :     0.005019
      f+3     :     0.004657
      f-3     :     0.008025
 34 C s       :     2.773125  s :     2.773125
      pz      :     1.009930  p :     3.027431
      px      :     1.006572
      py      :     1.010929
      dz2     :     0.092608  d :     0.384630
      dxz     :     0.059785
      dyz     :     0.070708
      dx2y2   :     0.071906
      dxy     :     0.089623
      f0      :     0.004032  f :     0.040370
      f+1     :     0.005184
      f-1     :     0.006795
      f+2     :     0.007850
      f-2     :     0.004987
      f+3     :     0.007934
      f-3     :     0.003588
 35 H s       :     0.822286  s :     0.822286
      pz      :     0.019353  p :     0.056527
      px      :     0.021176
      py      :     0.015998
 36 H s       :     0.822994  s :     0.822994
      pz      :     0.013892  p :     0.060651
      px      :     0.016150
      py      :     0.030610
 37 H s       :     0.805608  s :     0.805608
      pz      :     0.017930  p :     0.066735
      px      :     0.017876
      py      :     0.030928
 38 H s       :     0.825093  s :     0.825093
      pz      :     0.033675  p :     0.058163
      px      :     0.011362
      py      :     0.013126
 39 H s       :     0.814396  s :     0.814396
      pz      :     0.019484  p :     0.062649
      px      :     0.021451
      py      :     0.021714
 40 H s       :     0.828576  s :     0.828576
      pz      :     0.026747  p :     0.067387
      px      :     0.019155
      py      :     0.021485
 41 H s       :     0.822410  s :     0.822410
      pz      :     0.023807  p :     0.062954
      px      :     0.023501
      py      :     0.015646
 42 H s       :     0.820387  s :     0.820387
      pz      :     0.015193  p :     0.059667
      px      :     0.012995
      py      :     0.031479
 43 H s       :     0.822248  s :     0.822248
      pz      :     0.030033  p :     0.057995
      px      :     0.011936
      py      :     0.016026
 44 H s       :     0.805838  s :     0.805838
      pz      :     0.011608  p :     0.060056
      px      :     0.017786
      py      :     0.030662
 45 C s       :     2.799017  s :     2.799017
      pz      :     1.026240  p :     3.033247
      px      :     1.003181
      py      :     1.003827
      dz2     :     0.059007  d :     0.352573
      dxz     :     0.059891
      dyz     :     0.080018
      dx2y2   :     0.080010
      dxy     :     0.073649
      f0      :     0.003566  f :     0.033834
      f+1     :     0.002913
      f-1     :     0.006265
      f+2     :     0.004174
      f-2     :     0.004855
      f+3     :     0.005069
      f-3     :     0.006990
 46 C s       :     2.782483  s :     2.782483
      pz      :     1.022972  p :     3.037771
      px      :     1.008646
      py      :     1.006154
      dz2     :     0.061271  d :     0.388015
      dxz     :     0.062511
      dyz     :     0.077158
      dx2y2   :     0.086182
      dxy     :     0.100893
      f0      :     0.004471  f :     0.038056
      f+1     :     0.003538
      f-1     :     0.002644
      f+2     :     0.005475
      f-2     :     0.007195
      f+3     :     0.007083
      f-3     :     0.007651
 47 C s       :     2.773586  s :     2.773586
      pz      :     1.023667  p :     3.039721
      px      :     1.015464
      py      :     1.000590
      dz2     :     0.050405  d :     0.379118
      dxz     :     0.095061
      dyz     :     0.072376
      dx2y2   :     0.078937
      dxy     :     0.082340
      f0      :     0.003721  f :     0.037950
      f+1     :     0.006258
      f-1     :     0.004860
      f+2     :     0.004792
      f-2     :     0.004762
      f+3     :     0.007665
      f-3     :     0.005892
 48 C s       :     2.782807  s :     2.782807
      pz      :     1.012567  p :     3.035419
      px      :     1.014495
      py      :     1.008357
      dz2     :     0.091181  d :     0.379682
      dxz     :     0.058031
      dyz     :     0.053209
      dx2y2   :     0.074785
      dxy     :     0.102477
      f0      :     0.005123  f :     0.037794
      f+1     :     0.003054
      f-1     :     0.004261
      f+2     :     0.005669
      f-2     :     0.006278
      f+3     :     0.007767
      f-3     :     0.005643
 49 C s       :     2.786768  s :     2.786768
      pz      :     1.024041  p :     3.040555
      px      :     1.007854
      py      :     1.008660
      dz2     :     0.061183  d :     0.372991
      dxz     :     0.091038
      dyz     :     0.046779
      dx2y2   :     0.101160
      dxy     :     0.072831
      f0      :     0.003476  f :     0.035955
      f+1     :     0.006565
      f-1     :     0.002752
      f+2     :     0.005289
      f-2     :     0.004310
      f+3     :     0.006274
      f-3     :     0.007287
 50 H s       :     0.826029  s :     0.826029
      pz      :     0.015659  p :     0.055188
      px      :     0.027729
      py      :     0.011800
 51 H s       :     0.829677  s :     0.829677
      pz      :     0.031664  p :     0.065819
      px      :     0.014970
      py      :     0.019186
 52 H s       :     0.822297  s :     0.822297
      pz      :     0.031147  p :     0.057132
      px      :     0.011509
      py      :     0.014476
 53 H s       :     0.820603  s :     0.820603
      pz      :     0.021056  p :     0.061329
      px      :     0.016171
      py      :     0.024103
 54 H s       :     0.824401  s :     0.824401
      pz      :     0.031653  p :     0.071298
      px      :     0.023076
      py      :     0.016569
 55 H s       :     0.819745  s :     0.819745
      pz      :     0.018629  p :     0.056293
      px      :     0.014570
      py      :     0.023093
 56 H s       :     0.822428  s :     0.822428
      pz      :     0.016179  p :     0.062843
      px      :     0.024011
      py      :     0.022653
 57 H s       :     0.824454  s :     0.824454
      pz      :     0.031484  p :     0.054436
      px      :     0.011682
      py      :     0.011270
 58 H s       :     0.824705  s :     0.824705
      pz      :     0.016862  p :     0.063111
      px      :     0.013621
      py      :     0.032628
 59 H s       :     0.825811  s :     0.825811
      pz      :     0.028600  p :     0.059363
      px      :     0.017129
      py      :     0.013634
 60 C s       :     2.760551  s :     2.760551
      pz      :     0.998683  p :     3.024148
      px      :     1.016281
      py      :     1.009183
      dz2     :     0.094020  d :     0.425027
      dxz     :     0.083123
      dyz     :     0.069994
      dx2y2   :     0.071554
      dxy     :     0.106335
      f0      :     0.004832  f :     0.044704
      f+1     :     0.007334
      f-1     :     0.006503
      f+2     :     0.006593
      f-2     :     0.006023
      f+3     :     0.006469
      f-3     :     0.006950
 61 C s       :     2.762473  s :     2.762473
      pz      :     1.013762  p :     3.030966
      px      :     1.018978
      py      :     0.998227
      dz2     :     0.062416  d :     0.394923
      dxz     :     0.083805
      dyz     :     0.106362
      dx2y2   :     0.093214
      dxy     :     0.049126
      f0      :     0.007648  f :     0.040710
      f+1     :     0.004980
      f-1     :     0.005731
      f+2     :     0.006431
      f-2     :     0.005435
      f+3     :     0.005844
      f-3     :     0.004642
 62 C s       :     2.767413  s :     2.767413
      pz      :     1.012422  p :     3.035765
      px      :     1.030325
      py      :     0.993018
      dz2     :     0.086248  d :     0.382065
      dxz     :     0.063487
      dyz     :     0.075231
      dx2y2   :     0.062089
      dxy     :     0.095009
      f0      :     0.002782  f :     0.039745
      f+1     :     0.006603
      f-1     :     0.007073
      f+2     :     0.006943
      f-2     :     0.005323
      f+3     :     0.003981
      f-3     :     0.007038
 63 C s       :     2.777230  s :     2.777230
      pz      :     1.007632  p :     3.030927
      px      :     1.026585
      py      :     0.996710
      dz2     :     0.063414  d :     0.381828
      dxz     :     0.084897
      dyz     :     0.091516
      dx2y2   :     0.068619
      dxy     :     0.073382
      f0      :     0.007241  f :     0.038781
      f+1     :     0.003729
      f-1     :     0.005380
      f+2     :     0.007988
      f-2     :     0.004920
      f+3     :     0.005567
      f-3     :     0.003955
 64 C s       :     2.775469  s :     2.775469
      pz      :     1.007105  p :     3.029678
      px      :     1.013583
      py      :     1.008990
      dz2     :     0.085869  d :     0.384875
      dxz     :     0.034185
      dyz     :     0.091764
      dx2y2   :     0.103229
      dxy     :     0.069829
      f0      :     0.004102  f :     0.040314
      f+1     :     0.004879
      f-1     :     0.005869
      f+2     :     0.004556
      f-2     :     0.008500
      f+3     :     0.006273
      f-3     :     0.006135
 65 H s       :     0.818889  s :     0.818889
      pz      :     0.025123  p :     0.053007
      px      :     0.015999
      py      :     0.011885
 66 H s       :     0.824139  s :     0.824139
      pz      :     0.015074  p :     0.064498
      px      :     0.022270
      py      :     0.027154
 67 H s       :     0.824069  s :     0.824069
      pz      :     0.023553  p :     0.067158
      px      :     0.016141
      py      :     0.027464
 68 H s       :     0.812810  s :     0.812810
      pz      :     0.019569  p :     0.062030
      px      :     0.028631
      py      :     0.013830
 69 H s       :     0.821930  s :     0.821930
      pz      :     0.030704  p :     0.064449
      px      :     0.019713
      py      :     0.014033
 70 H s       :     0.814016  s :     0.814016
      pz      :     0.015457  p :     0.068049
      px      :     0.027849
      py      :     0.024743
 71 H s       :     0.820592  s :     0.820592
      pz      :     0.022456  p :     0.066273
      px      :     0.027392
      py      :     0.016425
 72 H s       :     0.827023  s :     0.827023
      pz      :     0.015618  p :     0.061238
      px      :     0.016101
      py      :     0.029519
 73 H s       :     0.818891  s :     0.818891
      pz      :     0.013241  p :     0.059573
      px      :     0.033614
      py      :     0.012718
 74 H s       :     0.817731  s :     0.817731
      pz      :     0.031116  p :     0.062009
      px      :     0.014989
      py      :     0.015904
 75 C s       :     2.752568  s :     2.752568
      pz      :     0.995887  p :     3.022117
      px      :     1.009370
      py      :     1.016861
      dz2     :     0.065771  d :     0.450896
      dxz     :     0.109084
      dyz     :     0.109254
      dx2y2   :     0.071276
      dxy     :     0.095512
      f0      :     0.006709  f :     0.048436
      f+1     :     0.006356
      f-1     :     0.008577
      f+2     :     0.005874
      f-2     :     0.006957
      f+3     :     0.004418
      f-3     :     0.009545
 76 C s       :     2.757151  s :     2.757151
      pz      :     1.000633  p :     3.035817
      px      :     1.022009
      py      :     1.013174
      dz2     :     0.114135  d :     0.414595
      dxz     :     0.073343
      dyz     :     0.085986
      dx2y2   :     0.087753
      dxy     :     0.053378
      f0      :     0.006103  f :     0.043360
      f+1     :     0.007084
      f-1     :     0.009054
      f+2     :     0.007175
      f-2     :     0.006700
      f+3     :     0.005395
      f-3     :     0.001849
 77 C s       :     2.793945  s :     2.793945
      pz      :     0.998901  p :     3.022464
      px      :     1.019227
      py      :     1.004336
      dz2     :     0.066511  d :     0.372510
      dxz     :     0.071728
      dyz     :     0.094806
      dx2y2   :     0.065340
      dxy     :     0.074125
      f0      :     0.008564  f :     0.037518
      f+1     :     0.004924
      f-1     :     0.004437
      f+2     :     0.004314
      f-2     :     0.005675
      f+3     :     0.004599
      f-3     :     0.005006
 78 C s       :     2.803099  s :     2.803099
      pz      :     0.991277  p :     3.030723
      px      :     1.019298
      py      :     1.020147
      dz2     :     0.073216  d :     0.354985
      dxz     :     0.071691
      dyz     :     0.074633
      dx2y2   :     0.075999
      dxy     :     0.059446
      f0      :     0.007450  f :     0.034839
      f+1     :     0.004937
      f-1     :     0.004707
      f+2     :     0.003967
      f-2     :     0.004692
      f+3     :     0.004725
      f-3     :     0.004360
 79 C s       :     2.777637  s :     2.777637
      pz      :     0.977994  p :     3.028571
      px      :     1.029110
      py      :     1.021467
      dz2     :     0.097339  d :     0.382128
      dxz     :     0.068174
      dyz     :     0.078139
      dx2y2   :     0.094558
      dxy     :     0.043919
      f0      :     0.004849  f :     0.039847
      f+1     :     0.005933
      f-1     :     0.008233
      f+2     :     0.006600
      f-2     :     0.005614
      f+3     :     0.005175
      f-3     :     0.003443
 80 H s       :     0.819102  s :     0.819102
      pz      :     0.018322  p :     0.057711
      px      :     0.022311
      py      :     0.017078
 81 H s       :     0.819010  s :     0.819010
      pz      :     0.020463  p :     0.056239
      px      :     0.018449
      py      :     0.017327
 82 H s       :     0.820942  s :     0.820942
      pz      :     0.013654  p :     0.062869
      px      :     0.018215
      py      :     0.031000
 83 H s       :     0.819340  s :     0.819340
      pz      :     0.015694  p :     0.063253
      px      :     0.032669
      py      :     0.014890
 84 H s       :     0.820098  s :     0.820098
      pz      :     0.015096  p :     0.049050
      px      :     0.011526
      py      :     0.022428
 85 H s       :     0.822085  s :     0.822085
      pz      :     0.016007  p :     0.061639
      px      :     0.029165
      py      :     0.016467
 86 H s       :     0.826776  s :     0.826776
      pz      :     0.015038  p :     0.056501
      px      :     0.027970
      py      :     0.013493
 87 H s       :     0.819289  s :     0.819289
      pz      :     0.015986  p :     0.059841
      px      :     0.013441
      py      :     0.030414
 88 H s       :     0.820840  s :     0.820840
      pz      :     0.016435  p :     0.064193
      px      :     0.032865
      py      :     0.014894
 89 H s       :     0.820892  s :     0.820892
      pz      :     0.014430  p :     0.059372
      px      :     0.015177
      py      :     0.029765


                      *****************************
                      * 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      6.1564     6.0000    -0.1564     3.8705     3.8705     0.0000
  1 C      6.1955     6.0000    -0.1955     3.8995     3.8995    -0.0000
  2 C      6.0866     6.0000    -0.0866     3.8623     3.8623     0.0000
  3 C      6.1804     6.0000    -0.1804     3.9258     3.9258     0.0000
  4 C      6.1755     6.0000    -0.1755     3.8794     3.8794    -0.0000
  5 H      0.9050     1.0000     0.0950     0.9724     0.9724     0.0000
  6 H      0.9514     1.0000     0.0486     0.9903     0.9903     0.0000
  7 H      0.9069     1.0000     0.0931     0.9655     0.9655    -0.0000
  8 H      0.9144     1.0000     0.0856     0.9755     0.9755    -0.0000
  9 H      0.9831     1.0000     0.0169     1.0120     1.0120     0.0000
 10 H      0.9034     1.0000     0.0966     0.9747     0.9747     0.0000
 11 H      0.9068     1.0000     0.0932     0.9697     0.9697     0.0000
 12 H      0.9108     1.0000     0.0892     0.9725     0.9725     0.0000
 13 H      0.9149     1.0000     0.0851     0.9776     0.9776    -0.0000
 14 H      0.9211     1.0000     0.0789     0.9754     0.9754    -0.0000
 15 C      6.1764     6.0000    -0.1764     3.8641     3.8641    -0.0000
 16 C      6.1376     6.0000    -0.1376     3.8847     3.8847    -0.0000
 17 C      6.1575     6.0000    -0.1575     3.9227     3.9227     0.0000
 18 C      6.1346     6.0000    -0.1346     3.8757     3.8757     0.0000
 19 C      6.1957     6.0000    -0.1957     3.8932     3.8932     0.0000
 20 H      0.9391     1.0000     0.0609     0.9821     0.9821    -0.0000
 21 H      0.9089     1.0000     0.0911     0.9735     0.9735    -0.0000
 22 H      0.9133     1.0000     0.0867     0.9791     0.9791     0.0000
 23 H      0.9208     1.0000     0.0792     0.9769     0.9769    -0.0000
 24 H      0.9159     1.0000     0.0841     0.9808     0.9808     0.0000
 25 H      0.9199     1.0000     0.0801     0.9785     0.9785     0.0000
 26 H      0.9260     1.0000     0.0740     0.9767     0.9767    -0.0000
 27 H      0.9207     1.0000     0.0793     0.9778     0.9778     0.0000
 28 H      0.9050     1.0000     0.0950     0.9754     0.9754     0.0000
 29 H      0.9281     1.0000     0.0719     0.9789     0.9789     0.0000
 30 C      6.1836     6.0000    -0.1836     3.9325     3.9325     0.0000
 31 C      6.1395     6.0000    -0.1395     3.8688     3.8688    -0.0000
 32 C      6.1545     6.0000    -0.1545     3.9322     3.9322    -0.0000
 33 C      6.1791     6.0000    -0.1791     3.8657     3.8657     0.0000
 34 C      6.1524     6.0000    -0.1524     3.8883     3.8883     0.0000
 35 H      0.9279     1.0000     0.0721     0.9745     0.9745     0.0000
 36 H      0.9024     1.0000     0.0976     0.9769     0.9769    -0.0000
 37 H      0.9413     1.0000     0.0587     0.9888     0.9888    -0.0000
 38 H      0.9056     1.0000     0.0944     0.9750     0.9750    -0.0000
 39 H      0.9380     1.0000     0.0620     0.9788     0.9788    -0.0000
 40 H      0.9030     1.0000     0.0970     0.9752     0.9752    -0.0000
 41 H      0.9116     1.0000     0.0884     0.9719     0.9719     0.0000
 42 H      0.9259     1.0000     0.0741     0.9699     0.9699    -0.0000
 43 H      0.9106     1.0000     0.0894     0.9743     0.9743     0.0000
 44 H      0.9192     1.0000     0.0808     0.9803     0.9803     0.0000
 45 C      6.1709     6.0000    -0.1709     3.8890     3.8890     0.0000
 46 C      6.1802     6.0000    -0.1802     3.8784     3.8784     0.0000
 47 C      6.1285     6.0000    -0.1285     3.8933     3.8933    -0.0000
 48 C      6.1934     6.0000    -0.1934     3.8810     3.8810    -0.0000
 49 C      6.2052     6.0000    -0.2052     3.8692     3.8692    -0.0000
 50 H      0.9067     1.0000     0.0933     0.9734     0.9734     0.0000
 51 H      0.9101     1.0000     0.0899     0.9740     0.9740     0.0000
 52 H      0.9081     1.0000     0.0919     0.9771     0.9771     0.0000
 53 H      0.9098     1.0000     0.0902     0.9707     0.9707    -0.0000
 54 H      0.9045     1.0000     0.0955     0.9683     0.9683    -0.0000
 55 H      0.9118     1.0000     0.0882     0.9735     0.9735    -0.0000
 56 H      0.9225     1.0000     0.0775     0.9827     0.9827     0.0000
 57 H      0.9095     1.0000     0.0905     0.9727     0.9727     0.0000
 58 H      0.9176     1.0000     0.0824     0.9781     0.9781    -0.0000
 59 H      0.9139     1.0000     0.0861     0.9757     0.9757    -0.0000
 60 C      6.1048     6.0000    -0.1048     3.8611     3.8611    -0.0000
 61 C      6.1685     6.0000    -0.1685     3.9191     3.9191    -0.0000
 62 C      6.1266     6.0000    -0.1266     3.8909     3.8909    -0.0000
 63 C      6.2060     6.0000    -0.2060     3.9025     3.9025     0.0000
 64 C      6.1593     6.0000    -0.1593     3.8790     3.8790    -0.0000
 65 H      0.9296     1.0000     0.0704     0.9765     0.9765     0.0000
 66 H      0.9646     1.0000     0.0354     1.0018     1.0018    -0.0000
 67 H      0.9083     1.0000     0.0917     0.9799     0.9799    -0.0000
 68 H      0.9225     1.0000     0.0775     0.9766     0.9766     0.0000
 69 H      0.9186     1.0000     0.0814     0.9779     0.9779    -0.0000
 70 H      0.9225     1.0000     0.0775     0.9841     0.9841    -0.0000
 71 H      0.9273     1.0000     0.0727     0.9762     0.9762     0.0000
 72 H      0.9071     1.0000     0.0929     0.9730     0.9730    -0.0000
 73 H      0.9190     1.0000     0.0810     0.9780     0.9780    -0.0000
 74 H      0.9198     1.0000     0.0802     0.9825     0.9825    -0.0000
 75 C      6.1576     6.0000    -0.1576     3.8431     3.8431    -0.0000
 76 C      6.1706     6.0000    -0.1706     3.8825     3.8825    -0.0000
 77 C      6.1359     6.0000    -0.1359     3.8894     3.8894     0.0000
 78 C      6.1870     6.0000    -0.1870     3.8970     3.8970    -0.0000
 79 C      6.1719     6.0000    -0.1719     3.8871     3.8871    -0.0000
 80 H      0.9296     1.0000     0.0704     0.9746     0.9746    -0.0000
 81 H      0.9262     1.0000     0.0738     0.9768     0.9768    -0.0000
 82 H      0.9299     1.0000     0.0701     0.9802     0.9802     0.0000
 83 H      0.9219     1.0000     0.0781     0.9798     0.9798    -0.0000
 84 H      0.9280     1.0000     0.0720     0.9778     0.9778    -0.0000
 85 H      0.8987     1.0000     0.1013     0.9725     0.9725     0.0000
 86 H      0.8945     1.0000     0.1055     0.9628     0.9628    -0.0000
 87 H      0.9159     1.0000     0.0841     0.9799     0.9799    -0.0000
 88 H      0.9230     1.0000     0.0770     0.9799     0.9799    -0.0000
 89 H      0.9060     1.0000     0.0940     0.9716     0.9716    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9681 B(  0-C ,  4-C ) :   0.9540 B(  0-C ,  5-H ) :   0.9918 
B(  0-C ,  6-H ) :   0.9978 B(  1-C ,  2-C ) :   0.9537 B(  1-C ,  7-H ) :   0.9954 
B(  1-C ,  8-H ) :   0.9886 B(  2-C ,  3-C ) :   0.9621 B(  2-C ,  9-H ) :   1.0056 
B(  2-C , 10-H ) :   0.9848 B(  3-C ,  4-C ) :   0.9825 B(  3-C , 11-H ) :   0.9841 
B(  3-C , 12-H ) :   0.9957 B(  4-C , 13-H ) :   0.9815 B(  4-C , 14-H ) :   0.9992 
B( 15-C , 16-C ) :   0.9353 B( 15-C , 19-C ) :   0.9699 B( 15-C , 20-H ) :   1.0070 
B( 15-C , 21-H ) :   0.9908 B( 16-C , 17-C ) :   0.9875 B( 16-C , 22-H ) :   0.9906 
B( 16-C , 23-H ) :   0.9950 B( 17-C , 18-C ) :   0.9761 B( 17-C , 24-H ) :   0.9917 
B( 17-C , 25-H ) :   0.9959 B( 18-C , 19-C ) :   0.9603 B( 18-C , 26-H ) :   0.9940 
B( 18-C , 27-H ) :   0.9938 B( 19-C , 28-H ) :   0.9841 B( 19-C , 29-H ) :   1.0032 
B( 30-C , 31-C ) :   0.9512 B( 30-C , 34-C ) :   1.0001 B( 30-C , 35-H ) :   0.9891 
B( 30-C , 36-H ) :   0.9959 B( 31-C , 32-C ) :   0.9792 B( 31-C , 37-H ) :   1.0116 
B( 31-C , 38-H ) :   0.9839 B( 32-C , 33-C ) :   0.9717 B( 32-C , 39-H ) :   0.9987 
B( 32-C , 40-H ) :   0.9860 B( 33-C , 34-C ) :   0.9450 B( 33-C , 41-H ) :   0.9964 
B( 33-C , 42-H ) :   1.0009 B( 34-C , 43-H ) :   0.9859 B( 34-C , 44-H ) :   0.9860 
B( 45-C , 46-C ) :   0.9659 B( 45-C , 49-C ) :   0.9639 B( 45-C , 50-H ) :   0.9876 
B( 45-C , 51-H ) :   0.9961 B( 46-C , 47-C ) :   0.9729 B( 46-C , 52-H ) :   0.9940 
B( 46-C , 53-H ) :   0.9916 B( 47-C , 48-C ) :   0.9584 B( 47-C , 54-H ) :   0.9986 
B( 47-C , 55-H ) :   0.9849 B( 48-C , 49-C ) :   0.9569 B( 48-C , 56-H ) :   0.9975 
B( 48-C , 57-H ) :   0.9903 B( 49-C , 58-H ) :   0.9953 B( 49-C , 59-H ) :   0.9941 
B( 60-C , 61-C ) :   0.9590 B( 60-C , 64-C ) :   0.9588 B( 60-C , 65-H ) :   1.0026 
B( 60-C , 66-H ) :   0.9965 B( 61-C , 62-C ) :   0.9768 B( 61-C , 67-H ) :   0.9929 
B( 61-C , 68-H ) :   1.0033 B( 62-C , 63-C ) :   0.9686 B( 62-C , 69-H ) :   0.9911 
B( 62-C , 70-H ) :   0.9916 B( 63-C , 64-C ) :   0.9655 B( 63-C , 71-H ) :   1.0025 
B( 63-C , 72-H ) :   0.9883 B( 64-C , 73-H ) :   0.9896 B( 64-C , 74-H ) :   0.9933 
B( 75-C , 76-C ) :   0.9559 B( 75-C , 79-C ) :   0.9512 B( 75-C , 80-H ) :   0.9975 
B( 75-C , 81-H ) :   0.9949 B( 76-C , 77-C ) :   0.9646 B( 76-C , 82-H ) :   0.9951 
B( 76-C , 83-H ) :   0.9978 B( 77-C , 78-C ) :   0.9792 B( 77-C , 84-H ) :   0.9891 
B( 77-C , 85-H ) :   0.9838 B( 78-C , 79-C ) :   0.9737 B( 78-C , 86-H ) :   0.9780 
B( 78-C , 87-H ) :   0.9916 B( 79-C , 88-H ) :   0.9967 B( 79-C , 89-H ) :   0.9929 


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

Total SCF time: 0 days 0 hours 3 min 57 sec 

Total time                  ....     237.741 sec
Sum of individual times     ....     233.738 sec  ( 98.3%)

Fock matrix formation       ....     219.090 sec  ( 92.2%)
  Split-RI-J                ....      20.386 sec  (  9.3% of F)
  Chain of spheres X        ....     197.792 sec  ( 90.3% of F)
Diagonalization             ....       2.116 sec  (  0.9%)
Density matrix formation    ....       0.319 sec  (  0.1%)
Population analysis         ....       0.525 sec  (  0.2%)
Initial guess               ....       2.028 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.670 sec  (  0.7%)
SOSCF solution              ....       1.942 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 290.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.130 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.988 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 (    1.715 sec)
  Aux angular momentum 1               ... done (    2.728 sec)
  Aux angular momentum 2               ... done (    2.978 sec)
  Aux angular momentum 3               ... done (    1.902 sec)
  Aux angular momentum 4               ... done (    0.797 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.505 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     0.795 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.535 sec

  Phase 2 completed in     8.001 sec
RI-Integral transformation completed in    18.514 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 =  1253.975 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067479202 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                  ...    24073
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4107.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6265e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4929e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   8.1565e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.7933e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   5.4847e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   9.5599e-05 (   9.1 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                  ...   403327
Total number of batches                      ...     6347
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4481
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 :   -0.164078
   1 C :   -0.203847
   2 C :   -0.093306
   3 C :   -0.188784
   4 C :   -0.182569
   5 H :    0.098926
   6 H :    0.052260
   7 H :    0.097087
   8 H :    0.089579
   9 H :    0.020363
  10 H :    0.100658
  11 H :    0.096927
  12 H :    0.093311
  13 H :    0.088573
  14 H :    0.082931
  15 C :   -0.184322
  16 C :   -0.145693
  17 C :   -0.164632
  18 C :   -0.143019
  19 C :   -0.202772
  20 H :    0.064564
  21 H :    0.095124
  22 H :    0.090484
  23 H :    0.083036
  24 H :    0.087775
  25 H :    0.083899
  26 H :    0.077801
  27 H :    0.083242
  28 H :    0.098633
  29 H :    0.075832
  30 C :   -0.192207
  31 C :   -0.147287
  32 C :   -0.162027
  33 C :   -0.188068
  34 C :   -0.159240
  35 H :    0.076102
  36 H :    0.101562
  37 H :    0.062713
  38 H :    0.098342
  39 H :    0.066032
  40 H :    0.100667
  41 H :    0.092696
  42 H :    0.078053
  43 H :    0.093345
  44 H :    0.084956
  45 C :   -0.179379
  46 C :   -0.187961
  47 C :   -0.137755
  48 C :   -0.200139
  49 C :   -0.212119
  50 H :    0.097238
  51 H :    0.093670
  52 H :    0.095800
  53 H :    0.094228
  54 H :    0.099406
  55 H :    0.092462
  56 H :    0.081419
  57 H :    0.094422
  58 H :    0.085929
  59 H :    0.090115
  60 C :   -0.112466
  61 C :   -0.176093
  62 C :   -0.133954
  63 C :   -0.213663
  64 C :   -0.166546
  65 H :    0.074397
  66 H :    0.038646
  67 H :    0.095508
  68 H :    0.081351
  69 H :    0.085190
  70 H :    0.081215
  71 H :    0.076524
  72 H :    0.096530
  73 H :    0.084965
  74 H :    0.083981
  75 C :   -0.165337
  76 C :   -0.177509
  77 C :   -0.143976
  78 C :   -0.194990
  79 C :   -0.179571
  80 H :    0.074291
  81 H :    0.077660
  82 H :    0.073549
  83 H :    0.082107
  84 H :    0.075847
  85 H :    0.105107
  86 H :    0.109440
  87 H :    0.088156
  88 H :    0.080816
  89 H :    0.097873
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240120
   1 C :   -0.239943
   2 C :   -0.244464
   3 C :   -0.255974
   4 C :   -0.249169
   5 H :    0.114922
   6 H :    0.118349
   7 H :    0.114748
   8 H :    0.122746
   9 H :    0.138945
  10 H :    0.124006
  11 H :    0.132317
  12 H :    0.126050
  13 H :    0.124467
  14 H :    0.129464
  15 C :   -0.256239
  16 C :   -0.233062
  17 C :   -0.234589
  18 C :   -0.234292
  19 C :   -0.252420
  20 H :    0.116596
  21 H :    0.122539
  22 H :    0.119555
  23 H :    0.123314
  24 H :    0.117539
  25 H :    0.119292
  26 H :    0.124482
  27 H :    0.111720
  28 H :    0.124553
  29 H :    0.124987
  30 C :   -0.244012
  31 C :   -0.244206
  32 C :   -0.238758
  33 C :   -0.255227
  34 C :   -0.229054
  35 H :    0.122774
  36 H :    0.118138
  37 H :    0.128990
  38 H :    0.118526
  39 H :    0.124374
  40 H :    0.105775
  41 H :    0.116292
  42 H :    0.121442
  43 H :    0.121573
  44 H :    0.135730
  45 C :   -0.222823
  46 C :   -0.249834
  47 C :   -0.233731
  48 C :   -0.239267
  49 C :   -0.239848
  50 H :    0.120690
  51 H :    0.106327
  52 H :    0.122417
  53 H :    0.119797
  54 H :    0.106006
  55 H :    0.125745
  56 H :    0.116513
  57 H :    0.122885
  58 H :    0.113925
  59 H :    0.116628
  60 C :   -0.257343
  61 C :   -0.232283
  62 C :   -0.228235
  63 C :   -0.232581
  64 C :   -0.233793
  65 H :    0.129681
  66 H :    0.112953
  67 H :    0.110568
  68 H :    0.126675
  69 H :    0.115363
  70 H :    0.119605
  71 H :    0.114768
  72 H :    0.113566
  73 H :    0.123253
  74 H :    0.121964
  75 C :   -0.276611
  76 C :   -0.253853
  77 C :   -0.230305
  78 C :   -0.227783
  79 C :   -0.231808
  80 H :    0.124715
  81 H :    0.126304
  82 H :    0.117719
  83 H :    0.119061
  84 H :    0.132596
  85 H :    0.118200
  86 H :    0.118630
  87 H :    0.122703
  88 H :    0.116663
  89 H :    0.121500

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782080  s :     2.782080
      pz      :     1.020095  p :     3.004375
      px      :     0.989932
      py      :     0.994348
      dz2     :     0.062223  d :     0.409679
      dxz     :     0.087109
      dyz     :     0.063886
      dx2y2   :     0.094621
      dxy     :     0.101840
      f0      :     0.005777  f :     0.043987
      f+1     :     0.004087
      f-1     :     0.003780
      f+2     :     0.005757
      f-2     :     0.006603
      f+3     :     0.010212
      f-3     :     0.007770
  1 C s       :     2.781428  s :     2.781428
      pz      :     1.020219  p :     3.006718
      px      :     0.988616
      py      :     0.997883
      dz2     :     0.044688  d :     0.408122
      dxz     :     0.089511
      dyz     :     0.087559
      dx2y2   :     0.100040
      dxy     :     0.086324
      f0      :     0.003398  f :     0.043676
      f+1     :     0.005984
      f-1     :     0.006142
      f+2     :     0.006111
      f-2     :     0.004680
      f+3     :     0.008466
      f-3     :     0.008896
  2 C s       :     2.784013  s :     2.784013
      pz      :     1.005872  p :     2.997589
      px      :     0.992460
      py      :     0.999257
      dz2     :     0.063629  d :     0.417760
      dxz     :     0.066616
      dyz     :     0.089193
      dx2y2   :     0.094921
      dxy     :     0.103402
      f0      :     0.004902  f :     0.045101
      f+1     :     0.004554
      f-1     :     0.004152
      f+2     :     0.006123
      f-2     :     0.008207
      f+3     :     0.007502
      f-3     :     0.009662
  3 C s       :     2.782399  s :     2.782399
      pz      :     1.008092  p :     2.997026
      px      :     0.985203
      py      :     1.003731
      dz2     :     0.065842  d :     0.429454
      dxz     :     0.076629
      dyz     :     0.084231
      dx2y2   :     0.108607
      dxy     :     0.094145
      f0      :     0.005023  f :     0.047094
      f+1     :     0.003530
      f-1     :     0.007801
      f+2     :     0.005756
      f-2     :     0.005848
      f+3     :     0.009016
      f-3     :     0.010121
  4 C s       :     2.785617  s :     2.785617
      pz      :     1.010567  p :     3.002151
      px      :     0.994908
      py      :     0.996676
      dz2     :     0.060309  d :     0.416444
      dxz     :     0.071082
      dyz     :     0.093946
      dx2y2   :     0.100384
      dxy     :     0.090724
      f0      :     0.003936  f :     0.044956
      f+1     :     0.006177
      f-1     :     0.005457
      f+2     :     0.007192
      f-2     :     0.005452
      f+3     :     0.008938
      f-3     :     0.007805
  5 H s       :     0.818209  s :     0.818209
      pz      :     0.022543  p :     0.066869
      px      :     0.025805
      py      :     0.018522
  6 H s       :     0.818070  s :     0.818070
      pz      :     0.033752  p :     0.063580
      px      :     0.016162
      py      :     0.013666
  7 H s       :     0.817076  s :     0.817076
      pz      :     0.029988  p :     0.068176
      px      :     0.015414
      py      :     0.022774
  8 H s       :     0.815197  s :     0.815197
      pz      :     0.024304  p :     0.062057
      px      :     0.023103
      py      :     0.014651
  9 H s       :     0.802452  s :     0.802452
      pz      :     0.021174  p :     0.058604
      px      :     0.016875
      py      :     0.020554
 10 H s       :     0.814633  s :     0.814633
      pz      :     0.032853  p :     0.061362
      px      :     0.012212
      py      :     0.016296
 11 H s       :     0.815410  s :     0.815410
      pz      :     0.016049  p :     0.052272
      px      :     0.026540
      py      :     0.009683
 12 H s       :     0.809966  s :     0.809966
      pz      :     0.032455  p :     0.063984
      px      :     0.014286
      py      :     0.017243
 13 H s       :     0.814742  s :     0.814742
      pz      :     0.031511  p :     0.060791
      px      :     0.012448
      py      :     0.016832
 14 H s       :     0.807727  s :     0.807727
      pz      :     0.023220  p :     0.062808
      px      :     0.014702
      py      :     0.024886
 15 C s       :     2.769827  s :     2.769827
      pz      :     1.019386  p :     3.010864
      px      :     0.996451
      py      :     0.995027
      dz2     :     0.091464  d :     0.429308
      dxz     :     0.040484
      dyz     :     0.094332
      dx2y2   :     0.108026
      dxy     :     0.095002
      f0      :     0.004575  f :     0.046240
      f+1     :     0.003927
      f-1     :     0.008563
      f+2     :     0.005066
      f-2     :     0.008184
      f+3     :     0.006769
      f-3     :     0.009156
 16 C s       :     2.777967  s :     2.777967
      pz      :     1.006863  p :     3.001449
      px      :     1.001092
      py      :     0.993494
      dz2     :     0.052374  d :     0.408105
      dxz     :     0.091326
      dyz     :     0.099838
      dx2y2   :     0.091094
      dxy     :     0.073473
      f0      :     0.004981  f :     0.045540
      f+1     :     0.006774
      f-1     :     0.006841
      f+2     :     0.006865
      f-2     :     0.004952
      f+3     :     0.006772
      f-3     :     0.008355
 17 C s       :     2.771528  s :     2.771528
      pz      :     1.014825  p :     3.008017
      px      :     0.998511
      py      :     0.994681
      dz2     :     0.101544  d :     0.410459
      dxz     :     0.054198
      dyz     :     0.055645
      dx2y2   :     0.084054
      dxy     :     0.115018
      f0      :     0.006662  f :     0.044585
      f+1     :     0.003821
      f-1     :     0.003609
      f+2     :     0.008020
      f-2     :     0.007559
      f+3     :     0.006820
      f-3     :     0.008095
 18 C s       :     2.782363  s :     2.782363
      pz      :     1.001785  p :     2.994951
      px      :     1.008256
      py      :     0.984910
      dz2     :     0.060948  d :     0.411723
      dxz     :     0.082283
      dyz     :     0.099519
      dx2y2   :     0.101377
      dxy     :     0.067596
      f0      :     0.004667  f :     0.045254
      f+1     :     0.005427
      f-1     :     0.008411
      f+2     :     0.007317
      f-2     :     0.004627
      f+3     :     0.008611
      f-3     :     0.006193
 19 C s       :     2.775895  s :     2.775895
      pz      :     1.011485  p :     3.011019
      px      :     1.004740
      py      :     0.994794
      dz2     :     0.082143  d :     0.418615
      dxz     :     0.085149
      dyz     :     0.061066
      dx2y2   :     0.097023
      dxy     :     0.093233
      f0      :     0.004695  f :     0.046890
      f+1     :     0.008882
      f-1     :     0.003775
      f+2     :     0.006182
      f-2     :     0.007779
      f+3     :     0.008513
      f-3     :     0.007065
 20 H s       :     0.811328  s :     0.811328
      pz      :     0.034979  p :     0.072076
      px      :     0.016801
      py      :     0.020297
 21 H s       :     0.814190  s :     0.814190
      pz      :     0.014500  p :     0.063271
      px      :     0.033708
      py      :     0.015062
 22 H s       :     0.814277  s :     0.814277
      pz      :     0.023942  p :     0.066167
      px      :     0.026957
      py      :     0.015269
 23 H s       :     0.812903  s :     0.812903
      pz      :     0.024512  p :     0.063783
      px      :     0.013186
      py      :     0.026085
 24 H s       :     0.812920  s :     0.812920
      pz      :     0.038531  p :     0.069541
      px      :     0.015224
      py      :     0.015785
 25 H s       :     0.812914  s :     0.812914
      pz      :     0.017270  p :     0.067794
      px      :     0.027395
      py      :     0.023129
 26 H s       :     0.817412  s :     0.817412
      pz      :     0.025962  p :     0.058106
      px      :     0.011936
      py      :     0.020208
 27 H s       :     0.817422  s :     0.817422
      pz      :     0.023318  p :     0.070858
      px      :     0.032017
      py      :     0.015522
 28 H s       :     0.813685  s :     0.813685
      pz      :     0.015985  p :     0.061762
      px      :     0.014015
      py      :     0.031762
 29 H s       :     0.808524  s :     0.808524
      pz      :     0.032565  p :     0.066489
      px      :     0.019721
      py      :     0.014203
 30 C s       :     2.766866  s :     2.766866
      pz      :     0.999850  p :     2.997623
      px      :     0.993357
      py      :     1.004416
      dz2     :     0.077308  d :     0.431421
      dxz     :     0.111698
      dyz     :     0.076531
      dx2y2   :     0.068479
      dxy     :     0.097405
      f0      :     0.008221  f :     0.048101
      f+1     :     0.007374
      f-1     :     0.004140
      f+2     :     0.007098
      f-2     :     0.009294
      f+3     :     0.006252
      f-3     :     0.005721
 31 C s       :     2.762665  s :     2.762665
      pz      :     0.991830  p :     2.999585
      px      :     0.995676
      py      :     1.012079
      dz2     :     0.112799  d :     0.433918
      dxz     :     0.084790
      dyz     :     0.045091
      dx2y2   :     0.104791
      dxy     :     0.086446
      f0      :     0.006254  f :     0.048038
      f+1     :     0.007423
      f-1     :     0.002568
      f+2     :     0.008503
      f-2     :     0.008788
      f+3     :     0.007710
      f-3     :     0.006791
 32 C s       :     2.750681  s :     2.750681
      pz      :     1.008580  p :     3.008720
      px      :     0.988278
      py      :     1.011862
      dz2     :     0.078851  d :     0.429159
      dxz     :     0.099567
      dyz     :     0.085308
      dx2y2   :     0.059489
      dxy     :     0.105944
      f0      :     0.008045  f :     0.050198
      f+1     :     0.008047
      f-1     :     0.006504
      f+2     :     0.005318
      f-2     :     0.008119
      f+3     :     0.007030
      f-3     :     0.007134
 33 C s       :     2.756229  s :     2.756229
      pz      :     1.008564  p :     2.992546
      px      :     0.986742
      py      :     0.997240
      dz2     :     0.085131  d :     0.456971
      dxz     :     0.125428
      dyz     :     0.062166
      dx2y2   :     0.116823
      dxy     :     0.067423
      f0      :     0.006796  f :     0.049481
      f+1     :     0.008375
      f-1     :     0.006224
      f+2     :     0.007891
      f-2     :     0.005859
      f+3     :     0.005464
      f-3     :     0.008872
 34 C s       :     2.771492  s :     2.771492
      pz      :     1.001331  p :     3.000694
      px      :     0.996985
      py      :     1.002379
      dz2     :     0.097500  d :     0.410700
      dxz     :     0.065103
      dyz     :     0.076439
      dx2y2   :     0.077235
      dxy     :     0.094423
      f0      :     0.004856  f :     0.046167
      f+1     :     0.005936
      f-1     :     0.007789
      f+2     :     0.008601
      f-2     :     0.005789
      f+3     :     0.008778
      f-3     :     0.004416
 35 H s       :     0.814894  s :     0.814894
      pz      :     0.021284  p :     0.062332
      px      :     0.023383
      py      :     0.017665
 36 H s       :     0.815641  s :     0.815641
      pz      :     0.015363  p :     0.066221
      px      :     0.017764
      py      :     0.033093
 37 H s       :     0.798286  s :     0.798286
      pz      :     0.019507  p :     0.072724
      px      :     0.019400
      py      :     0.033818
 38 H s       :     0.817672  s :     0.817672
      pz      :     0.036527  p :     0.063802
      px      :     0.012778
      py      :     0.014498
 39 H s       :     0.807163  s :     0.807163
      pz      :     0.021149  p :     0.068463
      px      :     0.023669
      py      :     0.023645
 40 H s       :     0.821305  s :     0.821305
      pz      :     0.028895  p :     0.072920
      px      :     0.020839
      py      :     0.023186
 41 H s       :     0.814988  s :     0.814988
      pz      :     0.026033  p :     0.068720
      px      :     0.025681
      py      :     0.017006
 42 H s       :     0.812945  s :     0.812945
      pz      :     0.016664  p :     0.065613
      px      :     0.014427
      py      :     0.034522
 43 H s       :     0.814852  s :     0.814852
      pz      :     0.032621  p :     0.063575
      px      :     0.013309
      py      :     0.017646
 44 H s       :     0.798484  s :     0.798484
      pz      :     0.013045  p :     0.065786
      px      :     0.019559
      py      :     0.033182
 45 C s       :     2.797363  s :     2.797363
      pz      :     1.018088  p :     3.007202
      px      :     0.994818
      py      :     0.994296
      dz2     :     0.064415  d :     0.378848
      dxz     :     0.065498
      dyz     :     0.084990
      dx2y2   :     0.084663
      dxy     :     0.079283
      f0      :     0.004325  f :     0.039410
      f+1     :     0.003647
      f-1     :     0.007083
      f+2     :     0.004916
      f-2     :     0.005767
      f+3     :     0.005975
      f-3     :     0.007698
 46 C s       :     2.780761  s :     2.780761
      pz      :     1.015531  p :     3.011441
      px      :     0.998569
      py      :     0.997341
      dz2     :     0.066875  d :     0.413811
      dxz     :     0.067696
      dyz     :     0.082372
      dx2y2   :     0.091097
      dxy     :     0.105772
      f0      :     0.005300  f :     0.043821
      f+1     :     0.004314
      f-1     :     0.003500
      f+2     :     0.006200
      f-2     :     0.007937
      f+3     :     0.008092
      f-3     :     0.008478
 47 C s       :     2.771905  s :     2.771905
      pz      :     1.015194  p :     3.012995
      px      :     1.006072
      py      :     0.991728
      dz2     :     0.055854  d :     0.405120
      dxz     :     0.099871
      dyz     :     0.078021
      dx2y2   :     0.084419
      dxy     :     0.086954
      f0      :     0.004483  f :     0.043712
      f+1     :     0.007077
      f-1     :     0.005587
      f+2     :     0.005863
      f-2     :     0.005568
      f+3     :     0.008439
      f-3     :     0.006694
 48 C s       :     2.781133  s :     2.781133
      pz      :     1.004636  p :     3.008763
      px      :     1.005030
      py      :     0.999096
      dz2     :     0.096292  d :     0.405844
      dxz     :     0.063216
      dyz     :     0.059131
      dx2y2   :     0.080107
      dxy     :     0.107097
      f0      :     0.006032  f :     0.043528
      f+1     :     0.003865
      f-1     :     0.005036
      f+2     :     0.006448
      f-2     :     0.006973
      f+3     :     0.008534
      f-3     :     0.006640
 49 C s       :     2.785067  s :     2.785067
      pz      :     1.015811  p :     3.013826
      px      :     0.997937
      py      :     1.000079
      dz2     :     0.066702  d :     0.399303
      dxz     :     0.095778
      dyz     :     0.052726
      dx2y2   :     0.105937
      dxy     :     0.078160
      f0      :     0.004231  f :     0.041652
      f+1     :     0.007445
      f-1     :     0.003466
      f+2     :     0.006066
      f-2     :     0.005151
      f+3     :     0.007059
      f-3     :     0.008234
 50 H s       :     0.818610  s :     0.818610
      pz      :     0.017235  p :     0.060700
      px      :     0.030267
      py      :     0.013197
 51 H s       :     0.822181  s :     0.822181
      pz      :     0.034190  p :     0.071492
      px      :     0.016421
      py      :     0.020881
 52 H s       :     0.814900  s :     0.814900
      pz      :     0.033746  p :     0.062684
      px      :     0.012903
      py      :     0.016035
 53 H s       :     0.813203  s :     0.813203
      pz      :     0.022871  p :     0.067000
      px      :     0.017788
      py      :     0.026341
 54 H s       :     0.816948  s :     0.816948
      pz      :     0.034040  p :     0.077046
      px      :     0.025008
      py      :     0.017998
 55 H s       :     0.812380  s :     0.812380
      pz      :     0.020391  p :     0.061875
      px      :     0.016201
      py      :     0.025283
 56 H s       :     0.814896  s :     0.814896
      pz      :     0.017690  p :     0.068591
      px      :     0.026225
      py      :     0.024676
 57 H s       :     0.817038  s :     0.817038
      pz      :     0.034278  p :     0.060077
      px      :     0.013131
      py      :     0.012669
 58 H s       :     0.817207  s :     0.817207
      pz      :     0.018388  p :     0.068868
      px      :     0.015018
      py      :     0.035462
 59 H s       :     0.818320  s :     0.818320
      pz      :     0.031125  p :     0.065053
      px      :     0.018898
      py      :     0.015029
 60 C s       :     2.758757  s :     2.758757
      pz      :     0.990425  p :     2.997908
      px      :     1.007456
      py      :     1.000027
      dz2     :     0.098817  d :     0.450057
      dxz     :     0.088581
      dyz     :     0.074787
      dx2y2   :     0.076657
      dxy     :     0.111215
      f0      :     0.005610  f :     0.050621
      f+1     :     0.008360
      f-1     :     0.007267
      f+2     :     0.007366
      f-2     :     0.006833
      f+3     :     0.007478
      f-3     :     0.007708
 61 C s       :     2.760700  s :     2.760700
      pz      :     1.004830  p :     3.004724
      px      :     1.010431
      py      :     0.989463
      dz2     :     0.067291  d :     0.420336
      dxz     :     0.089417
      dyz     :     0.110989
      dx2y2   :     0.098338
      dxy     :     0.054301
      f0      :     0.008369  f :     0.046523
      f+1     :     0.005838
      f-1     :     0.006484
      f+2     :     0.007684
      f-2     :     0.006203
      f+3     :     0.006570
      f-3     :     0.005374
 62 C s       :     2.765692  s :     2.765692
      pz      :     1.003898  p :     3.009410
      px      :     1.021875
      py      :     0.983636
      dz2     :     0.090911  d :     0.407656
      dxz     :     0.069023
      dyz     :     0.080581
      dx2y2   :     0.067276
      dxy     :     0.099866
      f0      :     0.003608  f :     0.045477
      f+1     :     0.007407
      f-1     :     0.007845
      f+2     :     0.007751
      f-2     :     0.006229
      f+3     :     0.004778
      f-3     :     0.007859
 63 C s       :     2.775468  s :     2.775468
      pz      :     0.998556  p :     3.004940
      px      :     1.018129
      py      :     0.988255
      dz2     :     0.068219  d :     0.407690
      dxz     :     0.090136
      dyz     :     0.096850
      dx2y2   :     0.073772
      dxy     :     0.078714
      f0      :     0.007933  f :     0.044483
      f+1     :     0.004481
      f-1     :     0.006213
      f+2     :     0.008818
      f-2     :     0.006044
      f+3     :     0.006293
      f-3     :     0.004700
 64 C s       :     2.773748  s :     2.773748
      pz      :     0.998748  p :     3.003376
      px      :     1.005474
      py      :     0.999155
      dz2     :     0.090939  d :     0.410614
      dxz     :     0.040137
      dyz     :     0.096589
      dx2y2   :     0.107714
      dxy     :     0.075235
      f0      :     0.004903  f :     0.046055
      f+1     :     0.005649
      f-1     :     0.006813
      f+2     :     0.005303
      f-2     :     0.009217
      f+3     :     0.007285
      f-3     :     0.006885
 65 H s       :     0.811544  s :     0.811544
      pz      :     0.027660  p :     0.058775
      px      :     0.017733
      py      :     0.013382
 66 H s       :     0.816773  s :     0.816773
      pz      :     0.016470  p :     0.070274
      px      :     0.024235
      py      :     0.029569
 67 H s       :     0.816791  s :     0.816791
      pz      :     0.025469  p :     0.072641
      px      :     0.017467
      py      :     0.029705
 68 H s       :     0.805559  s :     0.805559
      pz      :     0.021300  p :     0.067765
      px      :     0.031259
      py      :     0.015206
 69 H s       :     0.814636  s :     0.814636
      pz      :     0.033268  p :     0.070001
      px      :     0.021317
      py      :     0.015416
 70 H s       :     0.806827  s :     0.806827
      pz      :     0.016796  p :     0.073568
      px      :     0.030059
      py      :     0.026712
 71 H s       :     0.813190  s :     0.813190
      pz      :     0.024366  p :     0.072042
      px      :     0.029697
      py      :     0.017979
 72 H s       :     0.819695  s :     0.819695
      pz      :     0.017131  p :     0.066738
      px      :     0.017570
      py      :     0.032038
 73 H s       :     0.811554  s :     0.811554
      pz      :     0.014618  p :     0.065194
      px      :     0.036467
      py      :     0.014109
 74 H s       :     0.810386  s :     0.810386
      pz      :     0.033772  p :     0.067650
      px      :     0.016427
      py      :     0.017451
 75 C s       :     2.750702  s :     2.750702
      pz      :     0.987246  p :     2.995985
      px      :     1.001096
      py      :     1.007643
      dz2     :     0.070603  d :     0.475463
      dxz     :     0.113965
      dyz     :     0.114332
      dx2y2   :     0.075931
      dxy     :     0.100631
      f0      :     0.007464  f :     0.054460
      f+1     :     0.007108
      f-1     :     0.009378
      f+2     :     0.006708
      f-2     :     0.008318
      f+3     :     0.005245
      f-3     :     0.010239
 76 C s       :     2.755361  s :     2.755361
      pz      :     0.990577  p :     3.009234
      px      :     1.014098
      py      :     1.004559
      dz2     :     0.118472  d :     0.439976
      dxz     :     0.078396
      dyz     :     0.091276
      dx2y2   :     0.092783
      dxy     :     0.059048
      f0      :     0.007037  f :     0.049283
      f+1     :     0.007848
      f-1     :     0.010063
      f+2     :     0.007963
      f-2     :     0.007523
      f+3     :     0.006239
      f-3     :     0.002610
 77 C s       :     2.792265  s :     2.792265
      pz      :     0.989998  p :     2.996592
      px      :     1.010635
      py      :     0.995959
      dz2     :     0.072193  d :     0.398271
      dxz     :     0.076546
      dyz     :     0.099477
      dx2y2   :     0.070299
      dxy     :     0.079756
      f0      :     0.009363  f :     0.043178
      f+1     :     0.005675
      f-1     :     0.005346
      f+2     :     0.005010
      f-2     :     0.006490
      f+3     :     0.005391
      f-3     :     0.005903
 78 C s       :     2.801434  s :     2.801434
      pz      :     0.982179  p :     3.004701
      px      :     1.010734
      py      :     1.011788
      dz2     :     0.079041  d :     0.381224
      dxz     :     0.076450
      dyz     :     0.079460
      dx2y2   :     0.080924
      dxy     :     0.065349
      f0      :     0.008379  f :     0.040423
      f+1     :     0.005676
      f-1     :     0.005501
      f+2     :     0.004641
      f-2     :     0.005396
      f+3     :     0.005540
      f-3     :     0.005290
 79 C s       :     2.775909  s :     2.775909
      pz      :     0.968441  p :     3.002525
      px      :     1.020913
      py      :     1.013171
      dz2     :     0.102212  d :     0.407810
      dxz     :     0.073260
      dyz     :     0.083215
      dx2y2   :     0.099252
      dxy     :     0.049871
      f0      :     0.005913  f :     0.045563
      f+1     :     0.006653
      f-1     :     0.008987
      f+2     :     0.007318
      f-2     :     0.006420
      f+3     :     0.006046
      f-3     :     0.004226
 80 H s       :     0.811796  s :     0.811796
      pz      :     0.020250  p :     0.063489
      px      :     0.024430
      py      :     0.018809
 81 H s       :     0.811712  s :     0.811712
      pz      :     0.022605  p :     0.061984
      px      :     0.020255
      py      :     0.019124
 82 H s       :     0.813621  s :     0.813621
      pz      :     0.015097  p :     0.068661
      px      :     0.019763
      py      :     0.033800
 83 H s       :     0.812001  s :     0.812001
      pz      :     0.017214  p :     0.068938
      px      :     0.035436
      py      :     0.016287
 84 H s       :     0.812748  s :     0.812748
      pz      :     0.016937  p :     0.054657
      px      :     0.013029
      py      :     0.024691
 85 H s       :     0.814732  s :     0.814732
      pz      :     0.017552  p :     0.067068
      px      :     0.031507
      py      :     0.018008
 86 H s       :     0.819358  s :     0.819358
      pz      :     0.016640  p :     0.062012
      px      :     0.030381
      py      :     0.014991
 87 H s       :     0.811857  s :     0.811857
      pz      :     0.017566  p :     0.065441
      px      :     0.014870
      py      :     0.033004
 88 H s       :     0.813488  s :     0.813488
      pz      :     0.017960  p :     0.069849
      px      :     0.035630
      py      :     0.016259
 89 H s       :     0.813604  s :     0.813604
      pz      :     0.015927  p :     0.064895
      px      :     0.016612
      py      :     0.032356


                      *****************************
                      * 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      6.1641     6.0000    -0.1641     3.9804     3.6543     0.3262
  1 C      6.2038     6.0000    -0.2038     4.0130     3.6846     0.3284
  2 C      6.0933     6.0000    -0.0933     3.9666     3.6436     0.3230
  3 C      6.1888     6.0000    -0.1888     4.0366     3.7098     0.3268
  4 C      6.1826     6.0000    -0.1826     3.9900     3.6625     0.3276
  5 H      0.9011     1.0000     0.0989     0.9812     0.9308     0.0504
  6 H      0.9477     1.0000     0.0523     1.0013     0.9455     0.0558
  7 H      0.9029     1.0000     0.0971     0.9745     0.9234     0.0511
  8 H      0.9104     1.0000     0.0896     0.9850     0.9321     0.0529
  9 H      0.9796     1.0000     0.0204     1.0241     0.9632     0.0609
 10 H      0.8993     1.0000     0.1007     0.9833     0.9316     0.0518
 11 H      0.9031     1.0000     0.0969     0.9788     0.9223     0.0565
 12 H      0.9067     1.0000     0.0933     0.9816     0.9300     0.0515
 13 H      0.9114     1.0000     0.0886     0.9876     0.9326     0.0550
 14 H      0.9171     1.0000     0.0829     0.9849     0.9312     0.0537
 15 C      6.1843     6.0000    -0.1843     3.9774     3.6525     0.3249
 16 C      6.1457     6.0000    -0.1457     3.9930     3.6738     0.3192
 17 C      6.1646     6.0000    -0.1646     4.0286     3.7130     0.3156
 18 C      6.1430     6.0000    -0.1430     3.9844     3.6625     0.3219
 19 C      6.2028     6.0000    -0.2028     4.0042     3.6809     0.3233
 20 H      0.9354     1.0000     0.0646     0.9929     0.9401     0.0528
 21 H      0.9049     1.0000     0.0951     0.9825     0.9303     0.0522
 22 H      0.9095     1.0000     0.0905     0.9883     0.9376     0.0507
 23 H      0.9170     1.0000     0.0830     0.9861     0.9344     0.0517
 24 H      0.9122     1.0000     0.0878     0.9902     0.9402     0.0500
 25 H      0.9161     1.0000     0.0839     0.9881     0.9372     0.0509
 26 H      0.9222     1.0000     0.0778     0.9865     0.9322     0.0543
 27 H      0.9168     1.0000     0.0832     0.9871     0.9375     0.0496
 28 H      0.9014     1.0000     0.0986     0.9846     0.9322     0.0523
 29 H      0.9242     1.0000     0.0758     0.9885     0.9359     0.0526
 30 C      6.1922     6.0000    -0.1922     4.0436     3.7199     0.3238
 31 C      6.1473     6.0000    -0.1473     3.9795     3.6557     0.3238
 32 C      6.1620     6.0000    -0.1620     4.0380     3.7239     0.3142
 33 C      6.1881     6.0000    -0.1881     3.9812     3.6558     0.3254
 34 C      6.1592     6.0000    -0.1592     3.9968     3.6757     0.3211
 35 H      0.9239     1.0000     0.0761     0.9845     0.9305     0.0540
 36 H      0.8984     1.0000     0.1016     0.9856     0.9357     0.0499
 37 H      0.9373     1.0000     0.0627     0.9994     0.9462     0.0532
 38 H      0.9017     1.0000     0.0983     0.9842     0.9322     0.0520
 39 H      0.9340     1.0000     0.0660     0.9888     0.9371     0.0518
 40 H      0.8993     1.0000     0.1007     0.9841     0.9362     0.0479
 41 H      0.9073     1.0000     0.0927     0.9808     0.9301     0.0507
 42 H      0.9219     1.0000     0.0781     0.9799     0.9261     0.0538
 43 H      0.9067     1.0000     0.0933     0.9837     0.9321     0.0516
 44 H      0.9150     1.0000     0.0850     0.9896     0.9371     0.0526
 45 C      6.1794     6.0000    -0.1794     4.0018     3.6705     0.3313
 46 C      6.1880     6.0000    -0.1880     3.9906     3.6662     0.3244
 47 C      6.1378     6.0000    -0.1378     4.0043     3.6824     0.3219
 48 C      6.2001     6.0000    -0.2001     3.9929     3.6654     0.3275
 49 C      6.2121     6.0000    -0.2121     3.9837     3.6523     0.3314
 50 H      0.9028     1.0000     0.0972     0.9823     0.9298     0.0525
 51 H      0.9063     1.0000     0.0937     0.9834     0.9331     0.0503
 52 H      0.9042     1.0000     0.0958     0.9860     0.9339     0.0521
 53 H      0.9058     1.0000     0.0942     0.9800     0.9291     0.0508
 54 H      0.9006     1.0000     0.0994     0.9774     0.9292     0.0482
 55 H      0.9075     1.0000     0.0925     0.9825     0.9307     0.0518
 56 H      0.9186     1.0000     0.0814     0.9923     0.9402     0.0521
 57 H      0.9056     1.0000     0.0944     0.9820     0.9283     0.0538
 58 H      0.9141     1.0000     0.0859     0.9882     0.9351     0.0531
 59 H      0.9099     1.0000     0.0901     0.9850     0.9325     0.0524
 60 C      6.1125     6.0000    -0.1125     3.9659     3.6521     0.3138
 61 C      6.1761     6.0000    -0.1761     4.0266     3.7126     0.3140
 62 C      6.1340     6.0000    -0.1340     3.9966     3.6828     0.3137
 63 C      6.2137     6.0000    -0.2137     4.0141     3.6891     0.3250
 64 C      6.1665     6.0000    -0.1665     3.9882     3.6680     0.3202
 65 H      0.9256     1.0000     0.0744     0.9860     0.9319     0.0541
 66 H      0.9614     1.0000     0.0386     1.0136     0.9597     0.0539
 67 H      0.9045     1.0000     0.0955     0.9889     0.9409     0.0480
 68 H      0.9186     1.0000     0.0814     0.9863     0.9349     0.0514
 69 H      0.9148     1.0000     0.0852     0.9874     0.9382     0.0492
 70 H      0.9188     1.0000     0.0812     0.9937     0.9437     0.0500
 71 H      0.9235     1.0000     0.0765     0.9861     0.9349     0.0511
 72 H      0.9035     1.0000     0.0965     0.9823     0.9316     0.0507
 73 H      0.9150     1.0000     0.0850     0.9875     0.9358     0.0517
 74 H      0.9160     1.0000     0.0840     0.9921     0.9412     0.0509
 75 C      6.1653     6.0000    -0.1653     3.9519     3.6388     0.3131
 76 C      6.1775     6.0000    -0.1775     3.9910     3.6756     0.3154
 77 C      6.1440     6.0000    -0.1440     3.9985     3.6730     0.3255
 78 C      6.1950     6.0000    -0.1950     4.0102     3.6772     0.3330
 79 C      6.1796     6.0000    -0.1796     3.9971     3.6751     0.3220
 80 H      0.9257     1.0000     0.0743     0.9845     0.9320     0.0525
 81 H      0.9223     1.0000     0.0777     0.9866     0.9332     0.0534
 82 H      0.9265     1.0000     0.0735     0.9908     0.9385     0.0524
 83 H      0.9179     1.0000     0.0821     0.9893     0.9387     0.0506
 84 H      0.9242     1.0000     0.0758     0.9876     0.9307     0.0569
 85 H      0.8949     1.0000     0.1051     0.9813     0.9317     0.0496
 86 H      0.8906     1.0000     0.1094     0.9714     0.9193     0.0520
 87 H      0.9118     1.0000     0.0882     0.9892     0.9370     0.0522
 88 H      0.9192     1.0000     0.0808     0.9894     0.9388     0.0506
 89 H      0.9021     1.0000     0.0979     0.9806     0.9300     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9036 B(  0-C ,  4-C ) :   0.8893 B(  0-C ,  5-H ) :   0.9514 
B(  0-C ,  6-H ) :   0.9542 B(  1-C ,  2-C ) :   0.8900 B(  1-C ,  7-H ) :   0.9542 
B(  1-C ,  8-H ) :   0.9466 B(  2-C ,  3-C ) :   0.9001 B(  2-C ,  9-H ) :   0.9579 
B(  2-C , 10-H ) :   0.9432 B(  3-C ,  4-C ) :   0.9200 B(  3-C , 11-H ) :   0.9382 
B(  3-C , 12-H ) :   0.9545 B(  4-C , 13-H ) :   0.9381 B(  4-C , 14-H ) :   0.9560 
B( 15-C , 16-C ) :   0.8720 B( 15-C , 19-C ) :   0.9080 B( 15-C , 20-H ) :   0.9656 
B( 15-C , 21-H ) :   0.9488 B( 16-C , 17-C ) :   0.9251 B( 16-C , 22-H ) :   0.9505 
B( 16-C , 23-H ) :   0.9537 B( 17-C , 18-C ) :   0.9115 B( 17-C , 24-H ) :   0.9525 
B( 17-C , 25-H ) :   0.9557 B( 18-C , 19-C ) :   0.8968 B( 18-C , 26-H ) :   0.9507 
B( 18-C , 27-H ) :   0.9547 B( 19-C , 28-H ) :   0.9425 B( 19-C , 29-H ) :   0.9610 
B( 30-C , 31-C ) :   0.8882 B( 30-C , 34-C ) :   0.9371 B( 30-C , 35-H ) :   0.9464 
B( 30-C , 36-H ) :   0.9560 B( 31-C , 32-C ) :   0.9150 B( 31-C , 37-H ) :   0.9695 
B( 31-C , 38-H ) :   0.9426 B( 32-C , 33-C ) :   0.9101 B( 32-C , 39-H ) :   0.9580 
B( 32-C , 40-H ) :   0.9486 B( 33-C , 34-C ) :   0.8824 B( 33-C , 41-H ) :   0.9558 
B( 33-C , 42-H ) :   0.9580 B( 34-C , 43-H ) :   0.9451 B( 34-C , 44-H ) :   0.9436 
B( 45-C , 46-C ) :   0.9010 B( 45-C , 49-C ) :   0.8961 B( 45-C , 50-H ) :   0.9454 
B( 45-C , 51-H ) :   0.9562 B( 46-C , 47-C ) :   0.9107 B( 46-C , 52-H ) :   0.9522 
B( 46-C , 53-H ) :   0.9512 B( 47-C , 48-C ) :   0.8937 B( 47-C , 54-H ) :   0.9603 
B( 47-C , 55-H ) :   0.9435 B( 48-C , 49-C ) :   0.8945 B( 48-C , 56-H ) :   0.9561 
B( 48-C , 57-H ) :   0.9471 B( 49-C , 58-H ) :   0.9534 B( 49-C , 59-H ) :   0.9521 
B( 60-C , 61-C ) :   0.8980 B( 60-C , 64-C ) :   0.8980 B( 60-C , 65-H ) :   0.9588 
B( 60-C , 66-H ) :   0.9559 B( 61-C , 62-C ) :   0.9135 B( 61-C , 67-H ) :   0.9552 
B( 61-C , 68-H ) :   0.9625 B( 62-C , 63-C ) :   0.9047 B( 62-C , 69-H ) :   0.9526 
B( 62-C , 70-H ) :   0.9526 B( 63-C , 64-C ) :   0.8997 B( 63-C , 71-H ) :   0.9620 
B( 63-C , 72-H ) :   0.9483 B( 64-C , 73-H ) :   0.9486 B( 64-C , 74-H ) :   0.9530 
B( 75-C , 76-C ) :   0.8972 B( 75-C , 79-C ) :   0.8915 B( 75-C , 80-H ) :   0.9561 
B( 75-C , 81-H ) :   0.9527 B( 76-C , 77-C ) :   0.9007 B( 76-C , 82-H ) :   0.9545 
B( 76-C , 83-H ) :   0.9579 B( 77-C , 78-C ) :   0.9155 B( 77-C , 84-H ) :   0.9434 
B( 77-C , 85-H ) :   0.9446 B( 78-C , 79-C ) :   0.9050 B( 78-C , 86-H ) :   0.9361 
B( 78-C , 87-H ) :   0.9500 B( 79-C , 88-H ) :   0.9567 B( 79-C , 89-H ) :   0.9526 



                *******************************************
                * 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 :   -0.219120
   1 C :   -0.248766
   2 C :   -0.152563
   3 C :   -0.232598
   4 C :   -0.228054
   5 H :    0.122361
   6 H :    0.084973
   7 H :    0.120214
   8 H :    0.112839
   9 H :    0.059108
  10 H :    0.119940
  11 H :    0.118395
  12 H :    0.114901
  13 H :    0.110671
  14 H :    0.109058
  15 C :   -0.244121
  16 C :   -0.199509
  17 C :   -0.215952
  18 C :   -0.197461
  19 C :   -0.244067
  20 H :    0.096221
  21 H :    0.122379
  22 H :    0.114005
  23 H :    0.107626
  24 H :    0.113109
  25 H :    0.109513
  26 H :    0.103128
  27 H :    0.108559
  28 H :    0.121174
  29 H :    0.105073
  30 C :   -0.240078
  31 C :   -0.202825
  32 C :   -0.216268
  33 C :   -0.241090
  34 C :   -0.206896
  35 H :    0.102457
  36 H :    0.123963
  37 H :    0.094782
  38 H :    0.121521
  39 H :    0.095365
  40 H :    0.123896
  41 H :    0.119886
  42 H :    0.106784
  43 H :    0.113979
  44 H :    0.109351
  45 C :   -0.232147
  46 C :   -0.232548
  47 C :   -0.205232
  48 C :   -0.239837
  49 C :   -0.256699
  50 H :    0.118565
  51 H :    0.118479
  52 H :    0.121308
  53 H :    0.116393
  54 H :    0.124900
  55 H :    0.114431
  56 H :    0.109994
  57 H :    0.118061
  58 H :    0.113167
  59 H :    0.115976
  60 C :   -0.179834
  61 C :   -0.221846
  62 C :   -0.189165
  63 C :   -0.263094
  64 C :   -0.210706
  65 H :    0.102936
  66 H :    0.069289
  67 H :    0.119116
  68 H :    0.107243
  69 H :    0.109714
  70 H :    0.107024
  71 H :    0.106801
  72 H :    0.121227
  73 H :    0.108412
  74 H :    0.107613
  75 C :   -0.215212
  76 C :   -0.234729
  77 C :   -0.194542
  78 C :   -0.239173
  79 C :   -0.224212
  80 H :    0.102289
  81 H :    0.105725
  82 H :    0.104245
  83 H :    0.109067
  84 H :    0.101506
  85 H :    0.124510
  86 H :    0.129679
  87 H :    0.109015
  88 H :    0.107021
  89 H :    0.119408
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259899
   1 C :   -0.259619
   2 C :   -0.264928
   3 C :   -0.276363
   4 C :   -0.269379
   5 H :    0.124023
   6 H :    0.128745
   7 H :    0.123301
   8 H :    0.133618
   9 H :    0.150392
  10 H :    0.133829
  11 H :    0.143953
  12 H :    0.135534
  13 H :    0.134068
  14 H :    0.140129
  15 C :   -0.276298
  16 C :   -0.252100
  17 C :   -0.253471
  18 C :   -0.253600
  19 C :   -0.271831
  20 H :    0.125117
  21 H :    0.133073
  22 H :    0.129093
  23 H :    0.133030
  24 H :    0.126675
  25 H :    0.129008
  26 H :    0.135930
  27 H :    0.120219
  28 H :    0.134436
  29 H :    0.134879
  30 C :   -0.263718
  31 C :   -0.263290
  32 C :   -0.257681
  33 C :   -0.274843
  34 C :   -0.248420
  35 H :    0.133285
  36 H :    0.127120
  37 H :    0.138513
  38 H :    0.128274
  39 H :    0.133865
  40 H :    0.113679
  41 H :    0.126053
  42 H :    0.131849
  43 H :    0.130809
  44 H :    0.144740
  45 C :   -0.241964
  46 C :   -0.269309
  47 C :   -0.253093
  48 C :   -0.258590
  49 C :   -0.259001
  50 H :    0.131353
  51 H :    0.114564
  52 H :    0.133129
  53 H :    0.129156
  54 H :    0.113355
  55 H :    0.136551
  56 H :    0.126024
  57 H :    0.133324
  58 H :    0.123463
  59 H :    0.126446
  60 C :   -0.277021
  61 C :   -0.250914
  62 C :   -0.246228
  63 C :   -0.251175
  64 C :   -0.252531
  65 H :    0.141276
  66 H :    0.121713
  67 H :    0.119306
  68 H :    0.136456
  69 H :    0.124268
  70 H :    0.128615
  71 H :    0.124466
  72 H :    0.123149
  73 H :    0.132784
  74 H :    0.130997
  75 C :   -0.296646
  76 C :   -0.273642
  77 C :   -0.250032
  78 C :   -0.246863
  79 C :   -0.251023
  80 H :    0.135037
  81 H :    0.136977
  82 H :    0.126666
  83 H :    0.128486
  84 H :    0.144945
  85 H :    0.126770
  86 H :    0.127550
  87 H :    0.132704
  88 H :    0.125772
  89 H :    0.130934

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788215  s :     2.788215
      pz      :     1.035377  p :     3.028464
      px      :     0.995353
      py      :     0.997734
      dz2     :     0.058199  d :     0.399527
      dxz     :     0.084569
      dyz     :     0.063996
      dx2y2   :     0.092328
      dxy     :     0.100434
      f0      :     0.005674  f :     0.043694
      f+1     :     0.003928
      f-1     :     0.003807
      f+2     :     0.005778
      f-2     :     0.006507
      f+3     :     0.010378
      f-3     :     0.007621
  1 C s       :     2.787569  s :     2.787569
      pz      :     1.033358  p :     3.030633
      px      :     0.994326
      py      :     1.002949
      dz2     :     0.043351  d :     0.398039
      dxz     :     0.086048
      dyz     :     0.085457
      dx2y2   :     0.096517
      dxy     :     0.086665
      f0      :     0.003405  f :     0.043378
      f+1     :     0.005927
      f-1     :     0.006016
      f+2     :     0.006022
      f-2     :     0.004626
      f+3     :     0.008452
      f-3     :     0.008930
  2 C s       :     2.790504  s :     2.790504
      pz      :     1.019431  p :     3.022153
      px      :     0.996290
      py      :     1.006432
      dz2     :     0.060256  d :     0.407440
      dxz     :     0.065759
      dyz     :     0.086571
      dx2y2   :     0.093376
      dxy     :     0.101478
      f0      :     0.004783  f :     0.044832
      f+1     :     0.004607
      f-1     :     0.004015
      f+2     :     0.006101
      f-2     :     0.008152
      f+3     :     0.007343
      f-3     :     0.009831
  3 C s       :     2.788642  s :     2.788642
      pz      :     1.021292  p :     3.021998
      px      :     0.994220
      py      :     1.006486
      dz2     :     0.063336  d :     0.418891
      dxz     :     0.073412
      dyz     :     0.083012
      dx2y2   :     0.107266
      dxy     :     0.091865
      f0      :     0.004947  f :     0.046832
      f+1     :     0.003529
      f-1     :     0.007689
      f+2     :     0.005682
      f-2     :     0.005835
      f+3     :     0.008909
      f-3     :     0.010241
  4 C s       :     2.791952  s :     2.791952
      pz      :     1.023349  p :     3.026353
      px      :     0.997102
      py      :     1.005902
      dz2     :     0.057800  d :     0.406416
      dxz     :     0.071289
      dyz     :     0.089449
      dx2y2   :     0.099372
      dxy     :     0.088506
      f0      :     0.003903  f :     0.044658
      f+1     :     0.006128
      f-1     :     0.005340
      f+2     :     0.007099
      f-2     :     0.005459
      f+3     :     0.009001
      f-3     :     0.007728
  5 H s       :     0.807882  s :     0.807882
      pz      :     0.022983  p :     0.068095
      px      :     0.026046
      py      :     0.019066
  6 H s       :     0.806365  s :     0.806365
      pz      :     0.033854  p :     0.064889
      px      :     0.016737
      py      :     0.014298
  7 H s       :     0.807288  s :     0.807288
      pz      :     0.030151  p :     0.069411
      px      :     0.016056
      py      :     0.023204
  8 H s       :     0.803035  s :     0.803035
      pz      :     0.024670  p :     0.063346
      px      :     0.023454
      py      :     0.015222
  9 H s       :     0.789882  s :     0.789882
      pz      :     0.021444  p :     0.059726
      px      :     0.017301
      py      :     0.020981
 10 H s       :     0.803697  s :     0.803697
      pz      :     0.032842  p :     0.062473
      px      :     0.012828
      py      :     0.016803
 11 H s       :     0.802813  s :     0.802813
      pz      :     0.016397  p :     0.053234
      px      :     0.026584
      py      :     0.010253
 12 H s       :     0.799280  s :     0.799280
      pz      :     0.032462  p :     0.065186
      px      :     0.014949
      py      :     0.017775
 13 H s       :     0.804144  s :     0.804144
      pz      :     0.031445  p :     0.061788
      px      :     0.013058
      py      :     0.017285
 14 H s       :     0.795808  s :     0.795808
      pz      :     0.023519  p :     0.064063
      px      :     0.015240
      py      :     0.025305
 15 C s       :     2.775958  s :     2.775958
      pz      :     1.030164  p :     3.034633
      px      :     1.007314
      py      :     0.997155
      dz2     :     0.088210  d :     0.419814
      dxz     :     0.040653
      dyz     :     0.092004
      dx2y2   :     0.106476
      dxy     :     0.092471
      f0      :     0.004494  f :     0.045893
      f+1     :     0.003909
      f-1     :     0.008394
      f+2     :     0.005025
      f-2     :     0.008239
      f+3     :     0.006667
      f-3     :     0.009166
 16 C s       :     2.783727  s :     2.783727
      pz      :     1.016956  p :     3.025195
      px      :     1.006458
      py      :     1.001780
      dz2     :     0.053202  d :     0.397868
      dxz     :     0.087964
      dyz     :     0.095346
      dx2y2   :     0.088626
      dxy     :     0.072731
      f0      :     0.004926  f :     0.045310
      f+1     :     0.006746
      f-1     :     0.006824
      f+2     :     0.006692
      f-2     :     0.004949
      f+3     :     0.006774
      f-3     :     0.008398
 17 C s       :     2.777052  s :     2.777052
      pz      :     1.026184  p :     3.031830
      px      :     1.005607
      py      :     1.000039
      dz2     :     0.096945  d :     0.400306
      dxz     :     0.053381
      dyz     :     0.055312
      dx2y2   :     0.082999
      dxy     :     0.111668
      f0      :     0.006351  f :     0.044283
      f+1     :     0.003886
      f-1     :     0.003678
      f+2     :     0.008051
      f-2     :     0.007487
      f+3     :     0.006862
      f-3     :     0.007969
 18 C s       :     2.788169  s :     2.788169
      pz      :     1.012540  p :     3.018716
      px      :     1.015327
      py      :     0.990848
      dz2     :     0.060839  d :     0.401720
      dxz     :     0.078607
      dyz     :     0.096191
      dx2y2   :     0.098336
      dxy     :     0.067747
      f0      :     0.004622  f :     0.044994
      f+1     :     0.005491
      f-1     :     0.008285
      f+2     :     0.007116
      f-2     :     0.004656
      f+3     :     0.008629
      f-3     :     0.006195
 19 C s       :     2.781751  s :     2.781751
      pz      :     1.023317  p :     3.035053
      px      :     1.009993
      py      :     1.001743
      dz2     :     0.079342  d :     0.408392
      dxz     :     0.082063
      dyz     :     0.060382
      dx2y2   :     0.096082
      dxy     :     0.090524
      f0      :     0.004633  f :     0.046635
      f+1     :     0.008750
      f-1     :     0.003781
      f+2     :     0.006107
      f-2     :     0.007798
      f+3     :     0.008457
      f-3     :     0.007108
 20 H s       :     0.801375  s :     0.801375
      pz      :     0.035120  p :     0.073508
      px      :     0.017572
      py      :     0.020817
 21 H s       :     0.802312  s :     0.802312
      pz      :     0.015118  p :     0.064616
      px      :     0.033873
      py      :     0.015624
 22 H s       :     0.803583  s :     0.803583
      pz      :     0.024343  p :     0.067324
      px      :     0.027098
      py      :     0.015883
 23 H s       :     0.802022  s :     0.802022
      pz      :     0.024710  p :     0.064948
      px      :     0.013826
      py      :     0.026411
 24 H s       :     0.802499  s :     0.802499
      pz      :     0.038495  p :     0.070826
      px      :     0.015904
      py      :     0.016427
 25 H s       :     0.801882  s :     0.801882
      pz      :     0.017856  p :     0.069110
      px      :     0.027689
      py      :     0.023565
 26 H s       :     0.804765  s :     0.804765
      pz      :     0.026208  p :     0.059305
      px      :     0.012529
      py      :     0.020569
 27 H s       :     0.807649  s :     0.807649
      pz      :     0.023668  p :     0.072132
      px      :     0.032230
      py      :     0.016234
 28 H s       :     0.802720  s :     0.802720
      pz      :     0.016460  p :     0.062844
      px      :     0.014646
      py      :     0.031737
 29 H s       :     0.797334  s :     0.797334
      pz      :     0.032739  p :     0.067787
      px      :     0.020161
      py      :     0.014887
 30 C s       :     2.772810  s :     2.772810
      pz      :     1.005833  p :     3.022126
      px      :     1.001596
      py      :     1.014698
      dz2     :     0.077914  d :     0.420973
      dxz     :     0.107515
      dyz     :     0.073632
      dx2y2   :     0.066725
      dxy     :     0.095187
      f0      :     0.008164  f :     0.047808
      f+1     :     0.007426
      f-1     :     0.004121
      f+2     :     0.007017
      f-2     :     0.009208
      f+3     :     0.006227
      f-3     :     0.005646
 31 C s       :     2.768745  s :     2.768745
      pz      :     1.001637  p :     3.021927
      px      :     0.996614
      py      :     1.023676
      dz2     :     0.108526  d :     0.424924
      dxz     :     0.083762
      dyz     :     0.044692
      dx2y2   :     0.102798
      dxy     :     0.085145
      f0      :     0.006034  f :     0.047694
      f+1     :     0.007454
      f-1     :     0.002530
      f+2     :     0.008451
      f-2     :     0.008848
      f+3     :     0.007689
      f-3     :     0.006688
 32 C s       :     2.756184  s :     2.756184
      pz      :     1.015357  p :     3.032272
      px      :     0.995122
      py      :     1.021793
      dz2     :     0.078811  d :     0.419270
      dxz     :     0.096780
      dyz     :     0.081616
      dx2y2   :     0.060233
      dxy     :     0.101829
      f0      :     0.008092  f :     0.049955
      f+1     :     0.008055
      f-1     :     0.006413
      f+2     :     0.005345
      f-2     :     0.007931
      f+3     :     0.007010
      f-3     :     0.007110
 33 C s       :     2.761859  s :     2.761859
      pz      :     1.015994  p :     3.016096
      px      :     0.990355
      py      :     1.009747
      dz2     :     0.084482  d :     0.447817
      dxz     :     0.121413
      dyz     :     0.060989
      dx2y2   :     0.113420
      dxy     :     0.067513
      f0      :     0.006866  f :     0.049071
      f+1     :     0.008229
      f-1     :     0.006155
      f+2     :     0.007792
      f-2     :     0.005794
      f+3     :     0.005512
      f-3     :     0.008723
 34 C s       :     2.777837  s :     2.777837
      pz      :     1.009982  p :     3.024381
      px      :     1.003346
      py      :     1.011053
      dz2     :     0.094897  d :     0.400302
      dxz     :     0.064981
      dyz     :     0.073065
      dx2y2   :     0.075848
      dxy     :     0.091510
      f0      :     0.004870  f :     0.045901
      f+1     :     0.005944
      f-1     :     0.007572
      f+2     :     0.008651
      f-2     :     0.005783
      f+3     :     0.008612
      f-3     :     0.004470
 35 H s       :     0.803035  s :     0.803035
      pz      :     0.021624  p :     0.063680
      px      :     0.023845
      py      :     0.018211
 36 H s       :     0.805408  s :     0.805408
      pz      :     0.016012  p :     0.067471
      px      :     0.018334
      py      :     0.033126
 37 H s       :     0.787277  s :     0.787277
      pz      :     0.020106  p :     0.074210
      px      :     0.020004
      py      :     0.034100
 38 H s       :     0.806552  s :     0.806552
      pz      :     0.036602  p :     0.065174
      px      :     0.013429
      py      :     0.015142
 39 H s       :     0.796234  s :     0.796234
      pz      :     0.021550  p :     0.069901
      px      :     0.024179
      py      :     0.024172
 40 H s       :     0.811949  s :     0.811949
      pz      :     0.029223  p :     0.074372
      px      :     0.021398
      py      :     0.023751
 41 H s       :     0.803712  s :     0.803712
      pz      :     0.026532  p :     0.070235
      px      :     0.026083
      py      :     0.017620
 42 H s       :     0.801000  s :     0.801000
      pz      :     0.017278  p :     0.067151
      px      :     0.015089
      py      :     0.034784
 43 H s       :     0.804406  s :     0.804406
      pz      :     0.032691  p :     0.064784
      px      :     0.013968
      py      :     0.018125
 44 H s       :     0.788324  s :     0.788324
      pz      :     0.013756  p :     0.066936
      px      :     0.020134
      py      :     0.033047
 45 C s       :     2.803856  s :     2.803856
      pz      :     1.028633  p :     3.030601
      px      :     1.003540
      py      :     0.998428
      dz2     :     0.062869  d :     0.368367
      dxz     :     0.062973
      dyz     :     0.082527
      dx2y2   :     0.083675
      dxy     :     0.076322
      f0      :     0.004281  f :     0.039140
      f+1     :     0.003665
      f-1     :     0.006943
      f+2     :     0.004860
      f-2     :     0.005746
      f+3     :     0.005890
      f-3     :     0.007755
 46 C s       :     2.786703  s :     2.786703
      pz      :     1.029750  p :     3.035454
      px      :     1.000267
      py      :     1.005438
      dz2     :     0.062800  d :     0.403625
      dxz     :     0.068194
      dyz     :     0.079132
      dx2y2   :     0.090003
      dxy     :     0.103496
      f0      :     0.005136  f :     0.043527
      f+1     :     0.004345
      f-1     :     0.003384
      f+2     :     0.006159
      f-2     :     0.007889
      f+3     :     0.008014
      f-3     :     0.008599
 47 C s       :     2.778095  s :     2.778095
      pz      :     1.024246  p :     3.036604
      px      :     1.012569
      py      :     0.999788
      dz2     :     0.055574  d :     0.394966
      dxz     :     0.097498
      dyz     :     0.073622
      dx2y2   :     0.082060
      dxy     :     0.086214
      f0      :     0.004437  f :     0.043428
      f+1     :     0.006979
      f-1     :     0.005619
      f+2     :     0.005731
      f-2     :     0.005524
      f+3     :     0.008453
      f-3     :     0.006687
 48 C s       :     2.787384  s :     2.787384
      pz      :     1.016606  p :     3.032615
      px      :     1.010720
      py      :     1.005290
      dz2     :     0.092060  d :     0.395348
      dxz     :     0.063377
      dyz     :     0.056722
      dx2y2   :     0.078789
      dxy     :     0.104401
      f0      :     0.005862  f :     0.043242
      f+1     :     0.003806
      f-1     :     0.005044
      f+2     :     0.006458
      f-2     :     0.006969
      f+3     :     0.008578
      f-3     :     0.006526
 49 C s       :     2.791301  s :     2.791301
      pz      :     1.027919  p :     3.037475
      px      :     1.000548
      py      :     1.009008
      dz2     :     0.064609  d :     0.388907
      dxz     :     0.093480
      dyz     :     0.050524
      dx2y2   :     0.103047
      dxy     :     0.077248
      f0      :     0.004197  f :     0.041319
      f+1     :     0.007248
      f-1     :     0.003498
      f+2     :     0.006022
      f-2     :     0.005129
      f+3     :     0.007122
      f-3     :     0.008103
 50 H s       :     0.806820  s :     0.806820
      pz      :     0.017653  p :     0.061826
      px      :     0.030416
      py      :     0.013757
 51 H s       :     0.812778  s :     0.812778
      pz      :     0.034221  p :     0.072658
      px      :     0.017102
      py      :     0.021336
 52 H s       :     0.802952  s :     0.802952
      pz      :     0.033851  p :     0.063919
      px      :     0.013501
      py      :     0.016567
 53 H s       :     0.802591  s :     0.802591
      pz      :     0.023315  p :     0.068254
      px      :     0.018304
      py      :     0.026635
 54 H s       :     0.808221  s :     0.808221
      pz      :     0.034149  p :     0.078423
      px      :     0.025501
      py      :     0.018773
 55 H s       :     0.800251  s :     0.800251
      pz      :     0.020759  p :     0.063198
      px      :     0.016803
      py      :     0.025636
 56 H s       :     0.804135  s :     0.804135
      pz      :     0.018266  p :     0.069842
      px      :     0.026520
      py      :     0.025055
 57 H s       :     0.805395  s :     0.805395
      pz      :     0.034268  p :     0.061281
      px      :     0.013707
      py      :     0.013305
 58 H s       :     0.806373  s :     0.806373
      pz      :     0.018998  p :     0.070164
      px      :     0.015664
      py      :     0.035501
 59 H s       :     0.807257  s :     0.807257
      pz      :     0.031343  p :     0.066298
      px      :     0.019368
      py      :     0.015587
 60 C s       :     2.764350  s :     2.764350
      pz      :     1.000658  p :     3.022326
      px      :     1.016129
      py      :     1.005538
      dz2     :     0.096440  d :     0.440003
      dxz     :     0.084072
      dyz     :     0.075075
      dx2y2   :     0.076758
      dxy     :     0.107657
      f0      :     0.005684  f :     0.050343
      f+1     :     0.008102
      f-1     :     0.007211
      f+2     :     0.007319
      f-2     :     0.006912
      f+3     :     0.007313
      f-3     :     0.007802
 61 C s       :     2.766182  s :     2.766182
      pz      :     1.010904  p :     3.027735
      px      :     1.020690
      py      :     0.996142
      dz2     :     0.068717  d :     0.410714
      dxz     :     0.085335
      dyz     :     0.106741
      dx2y2   :     0.094756
      dxy     :     0.055165
      f0      :     0.008334  f :     0.046283
      f+1     :     0.005873
      f-1     :     0.006514
      f+2     :     0.007368
      f-2     :     0.006240
      f+3     :     0.006572
      f-3     :     0.005383
 62 C s       :     2.771106  s :     2.771106
      pz      :     1.012912  p :     3.032316
      px      :     1.032737
      py      :     0.986667
      dz2     :     0.089177  d :     0.397598
      dxz     :     0.066203
      dyz     :     0.078564
      dx2y2   :     0.067187
      dxy     :     0.096467
      f0      :     0.003576  f :     0.045208
      f+1     :     0.007208
      f-1     :     0.007926
      f+2     :     0.007789
      f-2     :     0.006157
      f+3     :     0.004823
      f-3     :     0.007729
 63 C s       :     2.781183  s :     2.781183
      pz      :     1.004003  p :     3.027632
      px      :     1.028350
      py      :     0.995280
      dz2     :     0.069380  d :     0.398155
      dxz     :     0.086394
      dyz     :     0.093053
      dx2y2   :     0.072942
      dxy     :     0.076386
      f0      :     0.007884  f :     0.044205
      f+1     :     0.004528
      f-1     :     0.006207
      f+2     :     0.008777
      f-2     :     0.005881
      f+3     :     0.006242
      f-3     :     0.004686
 64 C s       :     2.779728  s :     2.779728
      pz      :     1.008077  p :     3.026553
      px      :     1.016192
      py      :     1.002285
      dz2     :     0.087922  d :     0.400447
      dxz     :     0.039136
      dyz     :     0.094564
      dx2y2   :     0.104449
      dxy     :     0.074375
      f0      :     0.004886  f :     0.045803
      f+1     :     0.005554
      f-1     :     0.006720
      f+2     :     0.005332
      f-2     :     0.009223
      f+3     :     0.007091
      f-3     :     0.006996
 65 H s       :     0.798539  s :     0.798539
      pz      :     0.027940  p :     0.060184
      px      :     0.018252
      py      :     0.013992
 66 H s       :     0.806606  s :     0.806606
      pz      :     0.017139  p :     0.071681
      px      :     0.024731
      py      :     0.029812
 67 H s       :     0.806681  s :     0.806681
      pz      :     0.025890  p :     0.074013
      px      :     0.018149
      py      :     0.029974
 68 H s       :     0.794376  s :     0.794376
      pz      :     0.021741  p :     0.069168
      px      :     0.031553
      py      :     0.015874
 69 H s       :     0.804453  s :     0.804453
      pz      :     0.033427  p :     0.071279
      px      :     0.021835
      py      :     0.016018
 70 H s       :     0.796616  s :     0.796616
      pz      :     0.017466  p :     0.074768
      px      :     0.030368
      py      :     0.026935
 71 H s       :     0.802087  s :     0.802087
      pz      :     0.024760  p :     0.073447
      px      :     0.030043
      py      :     0.018644
 72 H s       :     0.808914  s :     0.808914
      pz      :     0.017677  p :     0.067937
      px      :     0.018161
      py      :     0.032099
 73 H s       :     0.800829  s :     0.800829
      pz      :     0.015208  p :     0.066387
      px      :     0.036453
      py      :     0.014727
 74 H s       :     0.800124  s :     0.800124
      pz      :     0.033881  p :     0.068879
      px      :     0.016990
      py      :     0.018008
 75 C s       :     2.755877  s :     2.755877
      pz      :     0.995235  p :     3.020663
      px      :     1.011453
      py      :     1.013975
      dz2     :     0.071095  d :     0.465948
      dxz     :     0.110366
      dyz     :     0.110630
      dx2y2   :     0.077517
      dxy     :     0.096340
      f0      :     0.007388  f :     0.054158
      f+1     :     0.007093
      f-1     :     0.009447
      f+2     :     0.006822
      f-2     :     0.007964
      f+3     :     0.005283
      f-3     :     0.010161
 76 C s       :     2.761189  s :     2.761189
      pz      :     0.992981  p :     3.032944
      px      :     1.026472
      py      :     1.013491
      dz2     :     0.116131  d :     0.430503
      dxz     :     0.078459
      dyz     :     0.089489
      dx2y2   :     0.089544
      dxy     :     0.056880
      f0      :     0.007041  f :     0.049006
      f+1     :     0.007841
      f-1     :     0.009937
      f+2     :     0.008049
      f-2     :     0.007505
      f+3     :     0.005998
      f-3     :     0.002635
 77 C s       :     2.798421  s :     2.798421
      pz      :     0.996716  p :     3.020932
      px      :     1.018666
      py      :     1.005550
      dz2     :     0.070279  d :     0.387742
      dxz     :     0.076247
      dyz     :     0.095906
      dx2y2   :     0.070163
      dxy     :     0.075146
      f0      :     0.009383  f :     0.042936
      f+1     :     0.005715
      f-1     :     0.005295
      f+2     :     0.004940
      f-2     :     0.006428
      f+3     :     0.005393
      f-3     :     0.005782
 78 C s       :     2.807954  s :     2.807954
      pz      :     0.987741  p :     3.028074
      px      :     1.019289
      py      :     1.021044
      dz2     :     0.075860  d :     0.370670
      dxz     :     0.076010
      dyz     :     0.077828
      dx2y2   :     0.079515
      dxy     :     0.061458
      f0      :     0.008338  f :     0.040164
      f+1     :     0.005725
      f-1     :     0.005519
      f+2     :     0.004530
      f-2     :     0.005361
      f+3     :     0.005523
      f-3     :     0.005168
 79 C s       :     2.781823  s :     2.781823
      pz      :     0.971444  p :     3.025992
      px      :     1.031593
      py      :     1.022955
      dz2     :     0.098983  d :     0.397899
      dxz     :     0.072938
      dyz     :     0.082129
      dx2y2   :     0.096408
      dxy     :     0.047441
      f0      :     0.005768  f :     0.045309
      f+1     :     0.006741
      f-1     :     0.009029
      f+2     :     0.007270
      f-2     :     0.006377
      f+3     :     0.005860
      f-3     :     0.004263
 80 H s       :     0.799995  s :     0.799995
      pz      :     0.020757  p :     0.064969
      px      :     0.024847
      py      :     0.019364
 81 H s       :     0.799564  s :     0.799564
      pz      :     0.023058  p :     0.063460
      px      :     0.020731
      py      :     0.019671
 82 H s       :     0.803237  s :     0.803237
      pz      :     0.015836  p :     0.070098
      px      :     0.020349
      py      :     0.033913
 83 H s       :     0.801040  s :     0.801040
      pz      :     0.017860  p :     0.070475
      px      :     0.035630
      py      :     0.016985
 84 H s       :     0.799352  s :     0.799352
      pz      :     0.017447  p :     0.055704
      px      :     0.013432
      py      :     0.024826
 85 H s       :     0.805130  s :     0.805130
      pz      :     0.018089  p :     0.068100
      px      :     0.031502
      py      :     0.018509
 86 H s       :     0.809468  s :     0.809468
      pz      :     0.017088  p :     0.062981
      px      :     0.030380
      py      :     0.015514
 87 H s       :     0.800823  s :     0.800823
      pz      :     0.018034  p :     0.066473
      px      :     0.015437
      py      :     0.033002
 88 H s       :     0.803072  s :     0.803072
      pz      :     0.018507  p :     0.071156
      px      :     0.035734
      py      :     0.016915
 89 H s       :     0.802966  s :     0.802966
      pz      :     0.016459  p :     0.066100
      px      :     0.017133
      py      :     0.032507


                      *****************************
                      * 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      6.2191     6.0000    -0.2191     3.9599     3.6378     0.3221
  1 C      6.2488     6.0000    -0.2488     3.9938     3.6698     0.3240
  2 C      6.1526     6.0000    -0.1526     3.9594     3.6405     0.3189
  3 C      6.2326     6.0000    -0.2326     4.0210     3.6988     0.3221
  4 C      6.2281     6.0000    -0.2281     3.9748     3.6517     0.3230
  5 H      0.8776     1.0000     0.1224     0.9726     0.9231     0.0494
  6 H      0.9150     1.0000     0.0850     0.9944     0.9400     0.0544
  7 H      0.8798     1.0000     0.1202     0.9713     0.9214     0.0499
  8 H      0.8872     1.0000     0.1128     0.9762     0.9244     0.0518
  9 H      0.9409     1.0000     0.0591     1.0161     0.9570     0.0592
 10 H      0.8801     1.0000     0.1199     0.9762     0.9254     0.0508
 11 H      0.8816     1.0000     0.1184     0.9747     0.9193     0.0554
 12 H      0.8851     1.0000     0.1149     0.9733     0.9228     0.0506
 13 H      0.8893     1.0000     0.1107     0.9857     0.9318     0.0538
 14 H      0.8909     1.0000     0.1091     0.9746     0.9220     0.0526
 15 C      6.2441     6.0000    -0.2441     3.9686     3.6479     0.3207
 16 C      6.1995     6.0000    -0.1995     3.9806     3.6652     0.3154
 17 C      6.2160     6.0000    -0.2160     4.0050     3.6931     0.3119
 18 C      6.1975     6.0000    -0.1975     3.9663     3.6484     0.3179
 19 C      6.2441     6.0000    -0.2441     3.9790     3.6601     0.3189
 20 H      0.9038     1.0000     0.0962     0.9835     0.9322     0.0514
 21 H      0.8776     1.0000     0.1224     0.9734     0.9224     0.0510
 22 H      0.8860     1.0000     0.1140     0.9804     0.9307     0.0497
 23 H      0.8924     1.0000     0.1076     0.9794     0.9287     0.0507
 24 H      0.8869     1.0000     0.1131     0.9818     0.9329     0.0489
 25 H      0.8905     1.0000     0.1095     0.9796     0.9298     0.0498
 26 H      0.8969     1.0000     0.1031     0.9786     0.9254     0.0532
 27 H      0.8914     1.0000     0.1086     0.9806     0.9320     0.0486
 28 H      0.8788     1.0000     0.1212     0.9781     0.9268     0.0513
 29 H      0.8949     1.0000     0.1051     0.9801     0.9287     0.0514
 30 C      6.2401     6.0000    -0.2401     4.0201     3.7007     0.3194
 31 C      6.2028     6.0000    -0.2028     3.9555     3.6357     0.3198
 32 C      6.2163     6.0000    -0.2163     4.0030     3.6927     0.3103
 33 C      6.2411     6.0000    -0.2411     3.9561     3.6349     0.3212
 34 C      6.2069     6.0000    -0.2069     3.9838     3.6669     0.3168
 35 H      0.8975     1.0000     0.1025     0.9786     0.9258     0.0527
 36 H      0.8760     1.0000     0.1240     0.9798     0.9310     0.0488
 37 H      0.9052     1.0000     0.0948     0.9884     0.9366     0.0518
 38 H      0.8785     1.0000     0.1215     0.9802     0.9295     0.0507
 39 H      0.9046     1.0000     0.0954     0.9806     0.9301     0.0506
 40 H      0.8761     1.0000     0.1239     0.9821     0.9353     0.0469
 41 H      0.8801     1.0000     0.1199     0.9712     0.9218     0.0494
 42 H      0.8932     1.0000     0.1068     0.9734     0.9210     0.0524
 43 H      0.8860     1.0000     0.1140     0.9792     0.9287     0.0505
 44 H      0.8906     1.0000     0.1094     0.9822     0.9310     0.0512
 45 C      6.2321     6.0000    -0.2321     3.9842     3.6569     0.3273
 46 C      6.2325     6.0000    -0.2325     3.9730     3.6528     0.3201
 47 C      6.2052     6.0000    -0.2052     3.9962     3.6782     0.3180
 48 C      6.2398     6.0000    -0.2398     3.9696     3.6467     0.3229
 49 C      6.2567     6.0000    -0.2567     3.9694     3.6426     0.3268
 50 H      0.8814     1.0000     0.1186     0.9752     0.9236     0.0515
 51 H      0.8815     1.0000     0.1185     0.9780     0.9289     0.0492
 52 H      0.8787     1.0000     0.1213     0.9771     0.9261     0.0510
 53 H      0.8836     1.0000     0.1164     0.9719     0.9221     0.0498
 54 H      0.8751     1.0000     0.1249     0.9746     0.9277     0.0469
 55 H      0.8856     1.0000     0.1144     0.9756     0.9248     0.0508
 56 H      0.8900     1.0000     0.1100     0.9847     0.9339     0.0508
 57 H      0.8819     1.0000     0.1181     0.9743     0.9216     0.0527
 58 H      0.8868     1.0000     0.1132     0.9811     0.9293     0.0518
 59 H      0.8840     1.0000     0.1160     0.9754     0.9241     0.0513
 60 C      6.1798     6.0000    -0.1798     3.9563     3.6465     0.3098
 61 C      6.2218     6.0000    -0.2218     3.9962     3.6860     0.3102
 62 C      6.1892     6.0000    -0.1892     3.9800     3.6700     0.3101
 63 C      6.2631     6.0000    -0.2631     3.9889     3.6677     0.3212
 64 C      6.2107     6.0000    -0.2107     3.9694     3.6534     0.3159
 65 H      0.8971     1.0000     0.1029     0.9765     0.9236     0.0529
 66 H      0.9307     1.0000     0.0693     1.0117     0.9591     0.0526
 67 H      0.8809     1.0000     0.1191     0.9820     0.9350     0.0470
 68 H      0.8928     1.0000     0.1072     0.9767     0.9263     0.0504
 69 H      0.8903     1.0000     0.1097     0.9808     0.9326     0.0482
 70 H      0.8930     1.0000     0.1070     0.9843     0.9353     0.0489
 71 H      0.8932     1.0000     0.1068     0.9757     0.9257     0.0500
 72 H      0.8788     1.0000     0.1212     0.9753     0.9255     0.0497
 73 H      0.8916     1.0000     0.1084     0.9831     0.9326     0.0505
 74 H      0.8924     1.0000     0.1076     0.9854     0.9356     0.0499
 75 C      6.2152     6.0000    -0.2152     3.9306     3.6218     0.3087
 76 C      6.2347     6.0000    -0.2347     3.9737     3.6623     0.3114
 77 C      6.1945     6.0000    -0.1945     3.9892     3.6679     0.3213
 78 C      6.2392     6.0000    -0.2392     3.9997     3.6710     0.3287
 79 C      6.2242     6.0000    -0.2242     3.9721     3.6541     0.3180
 80 H      0.8977     1.0000     0.1023     0.9762     0.9249     0.0513
 81 H      0.8943     1.0000     0.1057     0.9795     0.9274     0.0521
 82 H      0.8958     1.0000     0.1042     0.9812     0.9301     0.0510
 83 H      0.8909     1.0000     0.1091     0.9805     0.9311     0.0494
 84 H      0.8985     1.0000     0.1015     0.9796     0.9238     0.0558
 85 H      0.8755     1.0000     0.1245     0.9765     0.9278     0.0487
 86 H      0.8703     1.0000     0.1297     0.9713     0.9203     0.0510
 87 H      0.8910     1.0000     0.1090     0.9797     0.9285     0.0513
 88 H      0.8930     1.0000     0.1070     0.9820     0.9324     0.0495
 89 H      0.8806     1.0000     0.1194     0.9750     0.9253     0.0496

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9067 B(  0-C ,  4-C ) :   0.8971 B(  0-C ,  5-H ) :   0.9388 
B(  0-C ,  6-H ) :   0.9407 B(  1-C ,  2-C ) :   0.9032 B(  1-C ,  7-H ) :   0.9435 
B(  1-C ,  8-H ) :   0.9314 B(  2-C ,  3-C ) :   0.9142 B(  2-C ,  9-H ) :   0.9426 
B(  2-C , 10-H ) :   0.9280 B(  3-C ,  4-C ) :   0.9307 B(  3-C , 11-H ) :   0.9221 
B(  3-C , 12-H ) :   0.9393 B(  4-C , 13-H ) :   0.9243 B(  4-C , 14-H ) :   0.9418 
B( 15-C , 16-C ) :   0.8825 B( 15-C , 19-C ) :   0.9128 B( 15-C , 20-H ) :   0.9567 
B( 15-C , 21-H ) :   0.9345 B( 16-C , 17-C ) :   0.9315 B( 16-C , 22-H ) :   0.9368 
B( 16-C , 23-H ) :   0.9424 B( 17-C , 18-C ) :   0.9165 B( 17-C , 24-H ) :   0.9412 
B( 17-C , 25-H ) :   0.9440 B( 18-C , 19-C ) :   0.9032 B( 18-C , 26-H ) :   0.9353 
B( 18-C , 27-H ) :   0.9458 B( 19-C , 28-H ) :   0.9294 B( 19-C , 29-H ) :   0.9504 
B( 30-C , 31-C ) :   0.8993 B( 30-C , 34-C ) :   0.9396 B( 30-C , 35-H ) :   0.9333 
B( 30-C , 36-H ) :   0.9426 B( 31-C , 32-C ) :   0.9137 B( 31-C , 37-H ) :   0.9562 
B( 31-C , 38-H ) :   0.9275 B( 32-C , 33-C ) :   0.9119 B( 32-C , 39-H ) :   0.9457 
B( 32-C , 40-H ) :   0.9365 B( 33-C , 34-C ) :   0.8940 B( 33-C , 41-H ) :   0.9407 
B( 33-C , 42-H ) :   0.9443 B( 34-C , 43-H ) :   0.9359 B( 34-C , 44-H ) :   0.9293 
B( 45-C , 46-C ) :   0.9061 B( 45-C , 49-C ) :   0.9012 B( 45-C , 50-H ) :   0.9307 
B( 45-C , 51-H ) :   0.9459 B( 46-C , 47-C ) :   0.9208 B( 46-C , 52-H ) :   0.9380 
B( 46-C , 53-H ) :   0.9373 B( 47-C , 48-C ) :   0.8976 B( 47-C , 54-H ) :   0.9518 
B( 47-C , 55-H ) :   0.9282 B( 48-C , 49-C ) :   0.9058 B( 48-C , 56-H ) :   0.9440 
B( 48-C , 57-H ) :   0.9319 B( 49-C , 58-H ) :   0.9414 B( 49-C , 59-H ) :   0.9384 
B( 60-C , 61-C ) :   0.9048 B( 60-C , 64-C ) :   0.9119 B( 60-C , 65-H ) :   0.9441 
B( 60-C , 66-H ) :   0.9432 B( 61-C , 62-C ) :   0.9186 B( 61-C , 67-H ) :   0.9440 
B( 61-C , 68-H ) :   0.9474 B( 62-C , 63-C ) :   0.9099 B( 62-C , 69-H ) :   0.9434 
B( 62-C , 70-H ) :   0.9404 B( 63-C , 64-C ) :   0.8994 B( 63-C , 71-H ) :   0.9507 
B( 63-C , 72-H ) :   0.9375 B( 64-C , 73-H ) :   0.9382 B( 64-C , 74-H ) :   0.9429 
B( 75-C , 76-C ) :   0.9044 B( 75-C , 79-C ) :   0.8994 B( 75-C , 80-H ) :   0.9431 
B( 75-C , 81-H ) :   0.9389 B( 76-C , 77-C ) :   0.9089 B( 76-C , 82-H ) :   0.9436 
B( 76-C , 83-H ) :   0.9440 B( 77-C , 78-C ) :   0.9292 B( 77-C , 84-H ) :   0.9283 
B( 77-C , 85-H ) :   0.9345 B( 78-C , 79-C ) :   0.9063 B( 78-C , 86-H ) :   0.9251 
B( 78-C , 87-H ) :   0.9353 B( 79-C , 88-H ) :   0.9471 B( 79-C , 89-H ) :   0.9396 



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

Total time                : 1796.582 sec
Integral trafo            :   18.523 sec (  1.0%)
FC preparation            :   40.832 sec (  2.3%)
I/O of integrals          :    0.587 sec (  0.0%)
K(i,j) Operators          :  100.361 sec (  5.6%)
T(i,j) pair energies      :    8.889 sec (  0.5%)
V-calculation             :    0.130 sec (  0.0%)
V**(-1/2)                 :    0.988 sec (  0.1%)
Gamma(ia|P)               :   92.268 sec (  5.1%)
Gamma-Trafo               :    6.749 sec (  0.4%)
D(virtual)                :    2.741 sec (  0.2%)
D(internal)               :  285.168 sec ( 15.9%)
W(virtual)                :    5.481 sec (  0.3%)
W(internal)               :  552.560 sec ( 30.8%)
L(virtual)                :   89.679 sec (  5.0%)
L(internal)               :    3.336 sec (  0.2%)
G(D)                      :   25.623 sec (  1.4%)
G(Z)                      :   26.799 sec (  1.5%)
Z-Vector Solution         :   56.438 sec (  3.1%)
3-Index Derivative        :  120.854 sec (  6.7%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   25.058 sec (  1.4%)
Separable Gradient (COSX) :  179.680 sec ( 10.0%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.256080411 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01700025  -0.01726989  -0.02480070
  1:   0.01197967   0.01746531   0.02751235
  2:  -0.00619960  -0.03623138  -0.02770535
  3:  -0.02665089   0.00733975  -0.01163201
  4:   0.02523071   0.02567366  -0.00351437
  5:  -0.00149302   0.00166612   0.01180332
  6:  -0.00521036  -0.00082608   0.00281101
  7:  -0.00548270  -0.00564015  -0.00790801
  8:  -0.01048547  -0.00178766  -0.00281956
  9:   0.01374044   0.01127577   0.02097625
 10:   0.00193096   0.00877650  -0.01233563
 11:   0.03874554   0.00463394   0.02012708
 12:  -0.00610598  -0.00302000  -0.00103812
 13:  -0.00369070  -0.01357955   0.02058494
 14:  -0.01028542   0.00227067  -0.01049881
 15:   0.02127039   0.01378170  -0.01290057
 16:   0.00138964   0.02932328   0.00947056
 17:  -0.00141621   0.00997910   0.01724841
 18:   0.03385174   0.00154856  -0.03746429
 19:  -0.02018398  -0.00473506  -0.00414247
 20:  -0.00109432   0.00234873   0.03438754
 21:  -0.00464677  -0.00530878  -0.00822618
 22:  -0.00374613  -0.00422324  -0.01040667
 23:  -0.00673581  -0.00358708  -0.01055046
 24:   0.00247366  -0.00459866  -0.02150042
 25:  -0.00993006  -0.01224780   0.00072316
 26:  -0.00438070  -0.01464713   0.01818384
 27:  -0.02506911  -0.00076969   0.00693218
 28:   0.01187559  -0.01675043   0.00749110
 29:   0.00599732   0.00887150   0.01014426
 30:  -0.00897687  -0.04018357   0.03038132
 31:   0.01852967   0.01983735   0.01293888
 32:  -0.04292302   0.03169391  -0.03522263
 33:   0.00602910  -0.04288819  -0.00692494
 34:   0.01354522  -0.00346596   0.00742996
 35:  -0.00291688  -0.00132404  -0.01081062
 36:  -0.00009711   0.00437887  -0.00932916
 37:   0.01570310   0.03344254   0.00821756
 38:  -0.00651635  -0.00212557  -0.00928306
 39:   0.01700735   0.01790751   0.00665931
 40:   0.01013523  -0.02525181   0.02616542
 41:   0.00633022   0.01147248  -0.02114333
 42:  -0.01061399  -0.00754539   0.00674150
 43:  -0.00009415  -0.00517684   0.00287806
 44:  -0.01377774   0.01108551  -0.00889221
 45:   0.02481248   0.00013901  -0.04060604
 46:  -0.02069996   0.01302436   0.00014141
 47:  -0.02788709  -0.00509825  -0.05491052
 48:  -0.01337259  -0.02140638  -0.01075540
 49:  -0.01950084  -0.01288646   0.01135825
 50:   0.01665554   0.00071008   0.00790964
 51:  -0.00317387   0.01112448   0.02002028
 52:   0.00907589   0.00511758  -0.00595631
 53:  -0.00000529  -0.00810347  -0.00882736
 54:   0.02941309   0.00853980   0.03475933
 55:  -0.00273208   0.00356864   0.00864650
 56:   0.00687686   0.01193694   0.00710001
 57:  -0.00214953  -0.00795067   0.01844506
 58:  -0.00220661   0.01015790   0.01475605
 59:   0.00543229  -0.00927482  -0.00420647
 60:   0.01560284   0.00708771   0.02128922
 61:   0.01175820  -0.04798147   0.01203178
 62:  -0.01135923   0.01093337   0.04573612
 63:  -0.01619025   0.03139369   0.01215808
 64:   0.00816259  -0.02049372  -0.02753661
 65:  -0.00664721  -0.00033657  -0.01400784
 66:  -0.01957856   0.01353931  -0.00540254
 67:  -0.00545489   0.02832340  -0.02399115
 68:   0.01998514  -0.00619635  -0.00164141
 69:  -0.00824045   0.00326826  -0.02188615
 70:   0.03950798  -0.00314603  -0.01553623
 71:  -0.02836440  -0.00943442  -0.01162962
 72:   0.01470912   0.00293425   0.00674842
 73:  -0.00315199  -0.00078844   0.01170688
 74:  -0.01154658  -0.00968479   0.01325623
 75:   0.00179997   0.00220991   0.04025693
 76:  -0.00314899   0.00381482  -0.02254149
 77:   0.03724067  -0.04139000   0.00611387
 78:  -0.01100621   0.01982392   0.02899077
 79:   0.00135159  -0.01332033  -0.03296366
 80:  -0.00384382   0.00129208   0.00216289
 81:  -0.00218130  -0.00002775  -0.00188576
 82:   0.01349849  -0.01879460  -0.00628196
 83:  -0.02566219  -0.00030558  -0.00469430
 84:  -0.02040625   0.03119656   0.00818103
 85:  -0.00388921   0.00091811  -0.00512831
 86:  -0.01609024   0.00856144   0.01120631
 87:   0.00494822  -0.00608650  -0.01350248
 88:   0.02311395   0.00521618   0.00358953
 89:   0.00455197   0.00611371  -0.01375756

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.274598
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.256080411242
-------------------------   --------------------


                            ***************************************
                            *     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  = (27.387118, 28.583911 37.022326)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16417      -0.10948       0.47424
Nuclear contribution   :     -0.23297       0.09640      -0.54627
                        -----------------------------------------
Total Dipole Moment    :     -0.06880      -0.01308      -0.07203
                        -----------------------------------------
Magnitude (a.u.)       :      0.10046
Magnitude (Debye)      :      0.25536



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003977     0.001917     0.001614 
Rotational constants in MHz :   119.215311    57.455333    48.392534 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.008910    -0.094715     0.032289 
x,y,z [Debye]:     0.022648    -0.240746     0.082073 

 

                         *** 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  = (27.387118, 28.583911 37.022326)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.16365      -0.10918       0.47355
Nuclear contribution   :     -0.23297       0.09640      -0.54627
                        -----------------------------------------
Total Dipole Moment    :     -0.06932      -0.01278      -0.07272
                        -----------------------------------------
Magnitude (a.u.)       :      0.10127
Magnitude (Debye)      :      0.25741



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003977     0.001917     0.001614 
Rotational constants in MHz :   119.215311    57.455333    48.392534 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.009336    -0.095370     0.032764 
x,y,z [Debye]:     0.023730    -0.242411     0.083278 

 

                           *** 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  = (27.387118, 28.583911 37.022326)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.17027      -0.09603       0.48694
Nuclear contribution   :     -0.23297       0.09640      -0.54627
                        -----------------------------------------
Total Dipole Moment    :     -0.06270       0.00037      -0.05933
                        -----------------------------------------
Magnitude (a.u.)       :      0.08632
Magnitude (Debye)      :      0.21941



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003977     0.001917     0.001614 
Rotational constants in MHz :   119.215311    57.455333    48.392534 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.012201    -0.076444     0.038192 
x,y,z [Debye]:     0.031012    -0.194306     0.097076 

 

Timings for individual modules:

Sum of individual times         ...     2050.050 sec (=  34.167 min)
GTO integral calculation        ...        8.495 sec (=   0.142 min)   0.4 %
SCF iterations                  ...      241.227 sec (=   4.020 min)  11.8 %
MP2 module                      ...     1800.328 sec (=  30.005 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 16 seconds 454 msec
