
                                 *****************
                                 * 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  13.85  21.55  18.41  #1
| 14>   C  12.85  20.98  17.35  #2
| 15>   C  13.65  20.55  16.06  #3
| 16>   C  15.1  20.63  16.51  #4
| 17>   C  15.25  21.34  17.95  #5
| 18>   H  13.83  21.06  19.36  #6
| 19>   H  13.62  22.58  18.47  #7
| 20>   H  12.08  21.72  17.09  #8
| 21>   H  12.15  20.23  17.8  #9
| 22>   H  13.46  21.19  15.23  #10
| 23>   H  13.45  19.53  15.61  #11
| 24>   H  15.75  21.15  15.82  #12
| 25>   H  15.35  19.57  16.59  #13
| 26>   H  15.89  22.24  17.88  #14
| 27>   H  15.63  20.54  18.63  #15
| 28>   C  18.55  21.31  15.84  #16
| 29>   C  18.74  22.65  16.59  #17
| 30>   C  20  23.3  15.98  #18
| 31>   C  20.51  22.31  14.88  #19
| 32>   C  19.83  20.93  15.04  #20
| 33>   H  17.64  21.41  15.28  #21
| 34>   H  18.28  20.5  16.5  #22
| 35>   H  18.9  22.47  17.68  #23
| 36>   H  17.94  23.42  16.48  #24
| 37>   H  20.78  23.33  16.81  #25
| 38>   H  19.84  24.23  15.5  #26
| 39>   H  21.58  22.13  14.8  #27
| 40>   H  20.27  22.77  13.95  #28
| 41>   H  20.33  20.21  15.73  #29
| 42>   H  19.51  20.44  14.09  #30
| 43>   C  18.08  21.27  20.3  #31
| 44>   C  17.1  22.2  21  #32
| 45>   C  15.9  21.35  21.54  #33
| 46>   C  16.49  19.85  21.57  #34
| 47>   C  17.95  19.91  20.98  #35
| 48>   H  19.09  21.65  20.42  #36
| 49>   H  17.88  21.25  19.23  #37
| 50>   H  16.69  22.94  20.22  #38
| 51>   H  17.64  22.73  21.83  #39
| 52>   H  15.04  21.44  20.89  #40
| 53>   H  15.52  21.59  22.5  #41
| 54>   H  15.92  19.18  20.92  #42
| 55>   H  16.53  19.45  22.6  #43
| 56>   H  18.23  19.1  20.3  #44
| 57>   H  18.59  19.8  21.83  #45
| 58>   C  8.65  19.21  15.42  #46
| 59>   C  9.36  19.42  14.04  #47
| 60>   C  9.22  20.87  13.73  #48
| 61>   C  9.19  21.64  15.05  #49
| 62>   C  8.81  20.55  16.11  #50
| 63>   H  9.15  18.45  15.83  #51
| 64>   H  7.52  19.05  15.34  #52
| 65>   H  8.82  18.83  13.33  #53
| 66>   H  10.49  19.11  14.04  #54
| 67>   H  8.28  20.97  13.16  #55
| 68>   H  10.02  21.26  13.13  #56
| 69>   H  8.48  22.46  14.98  #57
| 70>   H  10.18  22.12  15.21  #58
| 71>   H  7.84  20.81  16.47  #59
| 72>   H  9.53  20.43  16.87  #60
| 73>   C  11.58  23.2  20.39  #61
| 74>   C  12.29  24.47  20.07  #62
| 75>   C  11.51  25.68  20.69  #63
| 76>   C  10.17  25.11  21.15  #64
| 77>   C  10.28  23.58  21.1  #65
| 78>   H  12.12  22.5  21.06  #66
| 79>   H  11.29  22.71  19.47  #67
| 80>   H  12.33  24.46  18.92  #68
| 81>   H  13.36  24.52  20.46  #69
| 82>   H  11.23  26.44  19.97  #70
| 83>   H  12.13  26.22  21.46  #71
| 84>   H  9.35  25.38  20.48  #72
| 85>   H  9.93  25.59  22.07  #73
| 86>   H  9.49  23.08  20.68  #74
| 87>   H  10.4  23.24  22.08  #75
| 88>   C  9.17  18.95  22.71  #76
| 89>   C  9.99  17.69  22.22  #77
| 90>   C  10.78  18.13  20.95  #78
| 91>   C  10.24  19.48  20.52  #79
| 92>   C  9.33  20.05  21.64  #80
| 93>   H  9.62  19.34  23.63  #81
| 94>   H  8.12  18.67  22.95  #82
| 95>   H  9.28  16.88  21.92  #83
| 96>   H  10.62  17.32  23  #84
| 97>   H  10.62  17.48  20.11  #85
| 98>   H  11.85  18.25  21.21  #86
| 99>   H  9.72  19.37  19.5  #87
|100>   H  11.09  20.14  20.33  #88
|101>   H  8.45  20.54  21.24  #89
|102>   H  9.96  20.84  21.99  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     13.850000   21.550000   18.410000
  C     12.850000   20.980000   17.350000
  C     13.650000   20.550000   16.060000
  C     15.100000   20.630000   16.510000
  C     15.250000   21.340000   17.950000
  H     13.830000   21.060000   19.360000
  H     13.620000   22.580000   18.470000
  H     12.080000   21.720000   17.090000
  H     12.150000   20.230000   17.800000
  H     13.460000   21.190000   15.230000
  H     13.450000   19.530000   15.610000
  H     15.750000   21.150000   15.820000
  H     15.350000   19.570000   16.590000
  H     15.890000   22.240000   17.880000
  H     15.630000   20.540000   18.630000
  C     18.550000   21.310000   15.840000
  C     18.740000   22.650000   16.590000
  C     20.000000   23.300000   15.980000
  C     20.510000   22.310000   14.880000
  C     19.830000   20.930000   15.040000
  H     17.640000   21.410000   15.280000
  H     18.280000   20.500000   16.500000
  H     18.900000   22.470000   17.680000
  H     17.940000   23.420000   16.480000
  H     20.780000   23.330000   16.810000
  H     19.840000   24.230000   15.500000
  H     21.580000   22.130000   14.800000
  H     20.270000   22.770000   13.950000
  H     20.330000   20.210000   15.730000
  H     19.510000   20.440000   14.090000
  C     18.080000   21.270000   20.300000
  C     17.100000   22.200000   21.000000
  C     15.900000   21.350000   21.540000
  C     16.490000   19.850000   21.570000
  C     17.950000   19.910000   20.980000
  H     19.090000   21.650000   20.420000
  H     17.880000   21.250000   19.230000
  H     16.690000   22.940000   20.220000
  H     17.640000   22.730000   21.830000
  H     15.040000   21.440000   20.890000
  H     15.520000   21.590000   22.500000
  H     15.920000   19.180000   20.920000
  H     16.530000   19.450000   22.600000
  H     18.230000   19.100000   20.300000
  H     18.590000   19.800000   21.830000
  C      8.650000   19.210000   15.420000
  C      9.360000   19.420000   14.040000
  C      9.220000   20.870000   13.730000
  C      9.190000   21.640000   15.050000
  C      8.810000   20.550000   16.110000
  H      9.150000   18.450000   15.830000
  H      7.520000   19.050000   15.340000
  H      8.820000   18.830000   13.330000
  H     10.490000   19.110000   14.040000
  H      8.280000   20.970000   13.160000
  H     10.020000   21.260000   13.130000
  H      8.480000   22.460000   14.980000
  H     10.180000   22.120000   15.210000
  H      7.840000   20.810000   16.470000
  H      9.530000   20.430000   16.870000
  C     11.580000   23.200000   20.390000
  C     12.290000   24.470000   20.070000
  C     11.510000   25.680000   20.690000
  C     10.170000   25.110000   21.150000
  C     10.280000   23.580000   21.100000
  H     12.120000   22.500000   21.060000
  H     11.290000   22.710000   19.470000
  H     12.330000   24.460000   18.920000
  H     13.360000   24.520000   20.460000
  H     11.230000   26.440000   19.970000
  H     12.130000   26.220000   21.460000
  H      9.350000   25.380000   20.480000
  H      9.930000   25.590000   22.070000
  H      9.490000   23.080000   20.680000
  H     10.400000   23.240000   22.080000
  C      9.170000   18.950000   22.710000
  C      9.990000   17.690000   22.220000
  C     10.780000   18.130000   20.950000
  C     10.240000   19.480000   20.520000
  C      9.330000   20.050000   21.640000
  H      9.620000   19.340000   23.630000
  H      8.120000   18.670000   22.950000
  H      9.280000   16.880000   21.920000
  H     10.620000   17.320000   23.000000
  H     10.620000   17.480000   20.110000
  H     11.850000   18.250000   21.210000
  H      9.720000   19.370000   19.500000
  H     11.090000   20.140000   20.330000
  H      8.450000   20.540000   21.240000
  H      9.960000   20.840000   21.990000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   26.172707   40.723598   34.789858
   1 C     6.0000    0    12.011   24.282981   39.646454   32.786748
   2 C     6.0000    0    12.011   25.794762   38.833872   30.349002
   3 C     6.0000    0    12.011   28.534865   38.985050   31.199378
   4 C     6.0000    0    12.011   28.818324   40.326756   33.920584
   5 H     1.0000    0     1.008   26.134912   39.797632   36.585098
   6 H     1.0000    0     1.008   25.738070   42.670016   34.903242
   7 H     1.0000    0     1.008   22.827892   41.044852   32.295420
   8 H     1.0000    0     1.008   22.960173   38.229160   33.637125
   9 H     1.0000    0     1.008   25.435714   40.043297   28.780529
  10 H     1.0000    0     1.008   25.416817   36.906351   29.498625
  11 H     1.0000    0     1.008   29.763187   39.967708   29.895467
  12 H     1.0000    0     1.008   29.007296   36.981940   31.350557
  13 H     1.0000    0     1.008   30.027748   42.027509   33.788303
  14 H     1.0000    0     1.008   29.536419   38.814975   35.205598
  15 C     6.0000    0    12.011   35.054420   40.270064   29.933262
  16 C     6.0000    0    12.011   35.413468   42.802297   31.350557
  17 C     6.0000    0    12.011   37.794523   44.030619   30.197824
  18 C     6.0000    0    12.011   38.758283   42.159790   28.119125
  19 C     6.0000    0    12.011   37.473269   39.551968   28.421481
  20 H     1.0000    0     1.008   33.334769   40.459037   28.875015
  21 H     1.0000    0     1.008   34.544194   38.739386   31.180481
  22 H     1.0000    0     1.008   35.715824   42.462146   33.410358
  23 H     1.0000    0     1.008   33.901687   44.257386   31.142687
  24 H     1.0000    0     1.008   39.268509   44.087311   31.766296
  25 H     1.0000    0     1.008   37.492166   45.788064   29.290755
  26 H     1.0000    0     1.008   40.780290   41.819639   27.967947
  27 H     1.0000    0     1.008   38.304749   43.029064   26.361680
  28 H     1.0000    0     1.008   38.418132   38.191365   29.725392
  29 H     1.0000    0     1.008   36.868557   38.626002   26.626241
  30 C     6.0000    0    12.011   34.166249   40.194475   38.361441
  31 C     6.0000    0    12.011   32.314317   41.951920   39.684249
  32 C     6.0000    0    12.011   30.046646   40.345653   40.704701
  33 C     6.0000    0    12.011   31.161584   37.511064   40.761393
  34 C     6.0000    0    12.011   33.920584   37.624447   39.646454
  35 H     1.0000    0     1.008   36.074872   40.912571   38.588208
  36 H     1.0000    0     1.008   33.788303   40.156680   36.339434
  37 H     1.0000    0     1.008   31.539529   43.350318   38.210262
  38 H     1.0000    0     1.008   33.334769   42.953475   41.252722
  39 H     1.0000    0     1.008   28.421481   40.515728   39.476379
  40 H     1.0000    0     1.008   29.328550   40.799187   42.518838
  41 H     1.0000    0     1.008   30.084440   36.244947   39.533071
  42 H     1.0000    0     1.008   31.237173   36.755173   42.707811
  43 H     1.0000    0     1.008   34.449707   36.093769   38.361441
  44 H     1.0000    0     1.008   35.130009   37.416577   41.252722
  45 C     6.0000    0    12.011   16.346131   36.301639   29.139577
  46 C     6.0000    0    12.011   17.687837   36.698482   26.531755
  47 C     6.0000    0    12.011   17.423275   39.438584   25.945940
  48 C     6.0000    0    12.011   17.366583   40.893674   28.440378
  49 C     6.0000    0    12.011   16.648487   38.833872   30.443488
  50 H     1.0000    0     1.008   17.290994   34.865447   29.914365
  51 H     1.0000    0     1.008   14.210741   35.999283   28.988399
  52 H     1.0000    0     1.008   16.667385   35.583543   25.190049
  53 H     1.0000    0     1.008   19.823227   36.112666   26.531755
  54 H     1.0000    0     1.008   15.646932   39.627557   24.868796
  55 H     1.0000    0     1.008   18.935056   40.175578   24.812104
  56 H     1.0000    0     1.008   16.024878   42.443249   28.308097
  57 H     1.0000    0     1.008   19.237412   41.800742   28.742734
  58 H     1.0000    0     1.008   14.815453   39.325201   31.123789
  59 H     1.0000    0     1.008   18.009090   38.607105   31.879680
  60 C     6.0000    0    12.011   21.883029   43.841646   38.531516
  61 C     6.0000    0    12.011   23.224734   46.241598   37.926804
  62 C     6.0000    0    12.011   21.750748   48.528167   39.098434
  63 C     6.0000    0    12.011   19.218515   47.451023   39.967708
  64 C     6.0000    0    12.011   19.426385   44.559742   39.873221
  65 H     1.0000    0     1.008   22.903481   42.518838   39.797632
  66 H     1.0000    0     1.008   21.335008   42.915681   36.792968
  67 H     1.0000    0     1.008   23.300323   46.222701   35.753618
  68 H     1.0000    0     1.008   25.246741   46.336085   38.663797
  69 H     1.0000    0     1.008   21.221624   49.964359   37.737831
  70 H     1.0000    0     1.008   22.922378   49.548619   40.553523
  71 H     1.0000    0     1.008   17.668939   47.961249   38.701591
  72 H     1.0000    0     1.008   18.764981   48.358092   41.706256
  73 H     1.0000    0     1.008   17.933501   43.614879   39.079536
  74 H     1.0000    0     1.008   19.653152   43.917235   41.725153
  75 C     6.0000    0    12.011   17.328789   35.810310   42.915681
  76 C     6.0000    0    12.011   18.878364   33.429255   41.989715
  77 C     6.0000    0    12.011   20.371248   34.260735   39.589763
  78 C     6.0000    0    12.011   19.350796   36.811865   38.777180
  79 C     6.0000    0    12.011   17.631145   37.889009   40.893674
  80 H     1.0000    0     1.008   18.179165   36.547303   44.654229
  81 H     1.0000    0     1.008   15.344576   35.281187   43.369215
  82 H     1.0000    0     1.008   17.536659   31.898577   41.422797
  83 H     1.0000    0     1.008   20.068892   32.730057   43.463701
  84 H     1.0000    0     1.008   20.068892   33.032413   38.002393
  85 H     1.0000    0     1.008   22.393255   34.487502   40.081091
  86 H     1.0000    0     1.008   18.368138   36.603995   36.849660
  87 H     1.0000    0     1.008   20.957063   38.059084   38.418132
  88 H     1.0000    0     1.008   15.968186   38.814975   40.137783
  89 H     1.0000    0     1.008   18.821672   39.381893   41.555078

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.564768353463     0.00000000     0.00000000
 C      2   1   0     1.577656489861   109.21567494     0.00000000
 C      3   2   1     1.520328911782   103.13590778    10.56715416
 C      1   2   3     1.488522757636   109.89712834   352.37885067
 H      1   2   3     1.069111780872   115.02633167   236.52794851
 H      1   2   3     1.057071426158   104.73460054   111.76376195
 H      2   1   3     1.099136024339   111.26591611   238.12525913
 H      2   1   3     1.120267825120   111.78265222   131.84417478
 H      3   2   1     1.065176041788   112.51503626   250.09788623
 H      3   2   1     1.132651755837   118.73552377   131.79109845
 H      4   3   2     1.081203033662   114.19140134   227.29696023
 H      4   3   2     1.092016483392   100.89153594   106.88839240
 H      5   1   2     1.106571281030   116.66501227   124.03388636
 H      5   1   2     1.116601988177   103.47140585   251.52611843
 C     12   4   3     2.804639014205   128.54096919   190.31257422
 C     16  12   4     1.547320264199   100.10490083   264.65899600
 C     17  16  12     1.543437721452   105.86589366   213.65598462
 C     18  17  16     1.565311470603   106.10292940     0.09287349
 C     19  18  17     1.546738504079   110.38643265   345.56130461
 H     16  12   4     1.073172865852    32.33282677   160.57759949
 H     16  12   4     1.079166344916    73.24754042    15.39146305
 H     17  16  12     1.116288493177   110.56383930    94.93108029
 H     17  16  12     1.115795680221   117.50352173   330.25234055
 H     18  17  16     1.139385799455   106.38242496   245.48991497
 H     18  17  16     1.058725649071   115.19782254   117.80621216
 H     19  18  17     1.087979779224   118.47265588   221.75635920
 H     19  18  17     1.064941312937   105.49012075   106.89003906
 H     20  19  18     1.115571602364   116.28080571   272.36391424
 H     20  19  18     1.115795680221   115.45605181   138.39860992
 C     23  17  16     2.996130838265   151.54870042   306.51661523
 C     31  23  17     1.521610988394   109.49723601   274.48439868
 C     32  31  23     1.566556733732   108.68117292   134.10395564
 C     33  32  31     1.612141433001   103.35145179    19.32293150
 C     31  23  17     1.526073392731   140.34440427    68.72370720
 H     31  23  17     1.085771615028    72.65561661   169.35418165
 H     31  23  17     1.088714838697    36.69816926    12.38532005
 H     32  31  23     1.150695441896   108.10114557    17.07629941
 H     32  31  23     1.123120652468   108.58633251   255.79447331
 H     33  32  31     1.081757828721   110.89852690   258.78040418
 H     33  32  31     1.060000000000   117.64181239   139.41388554
 H     34  33  32     1.093754999989   111.60316228   240.77313850
 H     34  33  32     1.105667219375   111.54196470   116.57736660
 H     35  31  23     1.094029250066   111.16477280   358.86804440
 H     35  31  23     1.069672847183   113.25077995   117.24153515
 C      9   2   1     4.353711060693   116.07743459   165.17217096
 C     46   9   2     1.566077903554    94.92366660    31.28723873
 C     47  46   9     1.489362279635   105.74430150   273.70880771
 C     48  47  46     1.528463280553   108.21297449    30.57414375
 C     46   9   2     1.515684663774    57.25837279   288.30068892
 H     46   9   2     0.997847683767    63.32058805   134.17024165
 H     46   9   2     1.144071676076   149.88435022   227.84580150
 H     47  46   9     1.069485857784   106.38597963   156.09545108
 H     47  46   9     1.171750826755   113.68651447    34.95737054
 H     48  47  46     1.103856874780   106.00508998   269.61081319
 H     48  47  46     1.073359212939   113.58020065   150.88434248
 H     49  48  47     1.086922260330   109.71013453   218.08266913
 H     49  48  47     1.111800341788   108.92324570   103.20772725
 H     50  46   9     1.066817697641   105.84912925   218.05971975
 H     50  46   9     1.053755189786   107.44451027   340.14650202
 C      7   1   2     2.869215920770   113.78060934    88.38679202
 C     61   7   1     1.489765082152    72.63985004   162.96217072
 C     62  61   7     1.567450158697   109.63063595   170.08534173
 C     63  62  61     1.527121475194   105.52521442   349.05480105
 C     61   7   1     1.529215485143   165.65242683   253.92424706
 H     61   7   1     1.109279045146    85.50932772    44.11743080
 H     61   7   1     1.081942697189    61.55578546   287.29234385
 H     62  61   7     1.150738893060   102.93344888    47.49204994
 H     62  61   7     1.139956139507   114.28292893   290.60988881
 H     63  62  61     1.083697374732   114.02585604   236.03385498
 H     63  62  61     1.126454615153   111.50289156   117.23226397
 H     64  63  62     1.092794582710   112.42816205   255.73231470
 H     64  63  62     1.065082156456   106.84000004   141.74375157
 H     65  61  67     1.024939022576   110.10638704    14.71849480
 H     65  61  67     1.044222198577   104.89999540   131.06281865
 C     75  65  61     4.507094407709   114.18845465   272.92515758
 C     76  75  65     1.581170452545   125.00506868    73.93056632
 C     77  76  75     1.559038165024   106.87786042   331.27071273
 C     78  77  76     1.516245362730   107.56777347   348.49022213
 C     76  75  65     1.542886904475    36.50096846     3.31164113
 H     76  75  65     1.095901455424    70.52193566   174.33891933
 H     76  75  65     1.112879148875   121.81032340   272.96428812
 H     77  76  75     1.118123427892   109.33671659   214.70717909
 H     77  76  75     1.068737573027   110.81887123    95.00453266
 H     78  77  76     1.074104277992   113.00347712   232.69141246
 H     78  77  76     1.107655181002   109.19957314   105.82379652
 H     79  78  77     1.150173899895   109.10868203   245.92219339
 H     79  78  77     1.092794582710   108.06094493   132.52586653
 H     80  76  75     1.083743512091   119.61115060   254.65688732
 H     80  76  75     1.069345594277   111.15021154    17.81176037

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.956983651072     0.00000000     0.00000000
 C      2   1   0     2.981338699240   109.21567494     0.00000000
 C      3   2   1     2.873005276750   103.13590778    10.56715416
 C      1   2   3     2.812900356041   109.89712834   352.37885067
 H      1   2   3     2.020328472398   115.02633167   236.52794851
 H      1   2   3     1.997575499432   104.73460054   111.76376195
 H      2   1   3     2.077066069928   111.26591611   238.12525913
 H      2   1   3     2.116999386121   111.78265222   131.84417478
 H      3   2   1     2.012891003394   112.51503626   250.09788623
 H      3   2   1     2.140401623636   118.73552377   131.79109845
 H      4   3   2     2.043177628786   114.19140134   227.29696023
 H      4   3   2     2.063612087339   100.89153594   106.88839240
 H      5   1   2     2.091116668809   116.66501227   124.03388636
 H      5   1   2     2.110071958246   103.47140585   251.52611843
 C     12   4   3     5.299999641358   128.54096919   190.31257422
 C     16  12   4     2.924011540802   100.10490083   264.65899600
 C     17  16  12     2.916674598307   105.86589366   213.65598462
 C     18  17  16     2.958009993724   106.10292940     0.09287349
 C     19  18  17     2.922912173500   110.38643265   345.56130461
 H     16  12   4     2.028002810815    32.33282677   160.57759949
 H     16  12   4     2.039328844837    73.24754042    15.39146305
 H     17  16  12     2.109479538553   110.56383930    94.93108029
 H     17  16  12     2.108548257030   117.50352173   330.25234055
 H     18  17  16     2.153127121849   106.38242496   245.48991497
 H     18  17  16     2.000701527701   115.19782254   117.80621216
 H     19  18  17     2.055983821977   118.47265588   221.75635920
 H     19  18  17     2.012447430149   105.49012075   106.89003906
 H     20  19  18     2.108124811247   116.28080571   272.36391424
 H     20  19  18     2.108548257030   115.45605181   138.39860992
 C     23  17  16     5.661866745716   151.54870042   306.51661523
 C     31  23  17     2.875428050429   109.49723601   274.48439868
 C     32  31  23     2.960363200003   108.68117292   134.10395564
 C     33  32  31     3.046505797520   103.35145179    19.32293150
 C     31  23  17     2.883860772525   140.34440427    68.72370720
 H     31  23  17     2.051810996388    72.65561661   169.35418165
 H     31  23  17     2.057372883074    36.69816926    12.38532005
 H     32  31  23     2.174499248735   108.10114557    17.07629941
 H     32  31  23     2.122390448515   108.58633251   255.79447331
 H     33  32  31     2.044226039509   110.89852690   258.78040418
 H     33  32  31     2.003109701957   117.64181239   139.41388554
 H     34  33  32     2.066897407585   111.60316228   240.77313850
 H     34  33  32     2.089408239873   111.54196470   116.57736660
 H     35  31  23     2.067415665124   111.16477280   358.86804440
 H     35  31  23     2.021388734067   113.25077995   117.24153515
 C      9   2   1     8.227321570933   116.07743459   165.17217096
 C     46   9   2     2.959458342103    94.92366660    31.28723873
 C     47  46   9     2.814486822703   105.74430150   273.70880771
 C     48  47  46     2.888377006001   108.21297449    30.57414375
 C     46   9   2     2.864228919918    57.25837279   288.30068892
 H     46   9   2     1.885658845688    63.32058805   134.17024165
 H     46   9   2     2.161982145360   149.88435022   227.84580150
 H     47  46   9     2.021035375314   106.38597963   156.09545108
 H     47  46   9     2.214288159762   113.68651447    34.95737054
 H     48  47  46     2.085987184381   106.00508998   269.61081319
 H     48  47  46     2.028354955775   113.58020065   150.88434248
 H     49  48  47     2.053985400886   109.71013453   218.08266913
 H     49  48  47     2.100998161579   108.92324570   103.20772725
 H     50  46   9     2.015993283362   105.84912925   218.05971975
 H     50  46   9     1.991308720893   107.44451027   340.14650202
 C      7   1   2     5.422032309342   113.78060934    88.38679202
 C     61   7   1     2.815248009146    72.63985004   162.96217072
 C     62  61   7     2.962051528509   109.63063595   170.08534173
 C     63  62  61     2.885841361347   105.52521442   349.05480105
 C     61   7   1     2.889798466671   165.65242683   253.92424706
 H     61   7   1     2.096233601424    85.50932772    44.11743080
 H     61   7   1     2.044575390283    61.55578546   287.29234385
 H     62  61   7     2.174581359534   102.93344888    47.49204994
 H     62  61   7     2.154204908351   114.28292893   290.60988881
 H     63  62  61     2.047891250292   114.02585604   236.03385498
 H     63  62  61     2.128690724931   111.50289156   117.23226397
 H     64  63  62     2.065082481954   112.42816205   255.73231470
 H     64  63  62     2.012713585827   106.84000004   141.74375157
 H     65  61  67     1.936854056638   110.10638704    14.71849480
 H     65  61  67     1.973293978271   104.89999540   131.06281865
 C     75  65  61     8.517174090298   114.18845465   272.92515758
 C     76  75  65     2.987979126358   125.00506868    73.93056632
 C     77  76  75     2.946155164226   106.87786042   331.27071273
 C     78  77  76     2.865288487388   107.56777347   348.49022213
 C     76  75  65     2.915633705071    36.50096846     3.31164113
 H     76  75  65     2.070953620517    70.52193566   174.33891933
 H     76  75  65     2.103036811524   121.81032340   272.96428812
 H     77  76  75     2.112947062636   109.33671659   214.70717909
 H     77  76  75     2.019621322053   110.81887123    95.00453266
 H     78  77  76     2.029762924677   113.00347712   232.69141246
 H     78  77  76     2.093164942912   109.19957314   105.82379652
 H     79  78  77     2.173513677186   109.10868203   245.92219339
 H     79  78  77     2.065082481954   108.06094493   132.52586653
 H     80  76  75     2.047978437267   119.61115060   254.65688732
 H     80  76  75     2.020770315699   111.15021154    17.81176037

---------------------
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             ...     82380
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    149886
          la=0 lb=0:  28925 shell pairs
          la=1 lb=0:  26063 shell pairs
          la=1 lb=1:   5920 shell pairs
          la=2 lb=0:   9489 shell pairs
          la=2 lb=1:   4221 shell pairs
          la=2 lb=2:    790 shell pairs
          la=3 lb=0:   4323 shell pairs
          la=3 lb=1:   1874 shell pairs
          la=3 lb=2:    638 shell pairs
          la=3 lb=3:    137 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=   2953.967167304421 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.4 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2953.9671673044 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                        ... 4.793e-05
Time for diagonalization                   ...    0.270 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.251 sec
Total time needed                          ...    0.533 sec

Time for model grid setup =    0.909 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.4 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46801
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95232
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   205178
Total number of batches                      ...     3253
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2280
UseSFitting                                  ... on

Time for X-Grid setup             =    4.467 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4253397028   0.000000000000 0.03484094  0.00042519  0.2263928 0.7000
  1  -1170.0581543709  -0.632814668097 0.02811188  0.00034134  0.1628652 0.7000
                               ***Turning on DIIS***
  2  -1170.4327521784  -0.374597807527 0.02076126  0.00022868  0.1209297 0.7000
  3  -1174.7784951023  -4.345742923903 0.05248884  0.00049997  0.0891459 0.0000
  4  -1170.9845788299   3.793916272392 0.00560643  0.00009198  0.0083509 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  -1171.22597666  -0.2413978307  0.001083  0.001083  0.002423  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20065927   0.0253173887  0.000357  0.000435  0.003514  0.000039
  7  -1171.20079413  -0.0001348534  0.000164  0.000326  0.000987  0.000015
  8  -1171.20081521  -0.0000210828  0.000055  0.000054  0.000392  0.000004
  9  -1171.20081649  -0.0000012866  0.000012  0.000011  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.499150323 Eh
New exchange energy                            =   -177.499171347 Eh
Exchange energy change after final integration =     -0.000021025 Eh
Total energy after final integration           =  -1171.200837517 Eh
Final COS-X integration done in                =    42.537 sec

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

Total Energy       :        -1171.20083752 Eh          -31869.99503 eV

Components:
Nuclear Repulsion  :         2953.96716730 Eh           80381.53314 eV
Electronic Energy  :        -4125.16800482 Eh         -112251.52817 eV
One Electron Energy:        -7460.93421561 Eh         -203022.34146 eV
Two Electron Energy:         3335.76621079 Eh           90770.81329 eV
Max COSX asymmetry :            0.00000778 Eh               0.00021 eV

Virial components:
Potential Energy   :        -2341.63885322 Eh          -63719.23262 eV
Kinetic Energy     :         1170.43801570 Eh           31849.23759 eV
Virial Ratio       :            2.00065174


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

  Last Energy change         ...    2.3756e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    3.1086e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0112e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4056e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9002e-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     -11.220705      -305.3309 
   1   2.0000     -11.219564      -305.2999 
   2   2.0000     -11.219541      -305.2992 
   3   2.0000     -11.217930      -305.2554 
   4   2.0000     -11.217846      -305.2531 
   5   2.0000     -11.217139      -305.2339 
   6   2.0000     -11.215380      -305.1860 
   7   2.0000     -11.214111      -305.1515 
   8   2.0000     -11.213931      -305.1466 
   9   2.0000     -11.213511      -305.1351 
  10   2.0000     -11.212921      -305.1191 
  11   2.0000     -11.212554      -305.1091 
  12   2.0000     -11.212430      -305.1057 
  13   2.0000     -11.211225      -305.0729 
  14   2.0000     -11.210632      -305.0568 
  15   2.0000     -11.209611      -305.0290 
  16   2.0000     -11.207658      -304.9759 
  17   2.0000     -11.207649      -304.9756 
  18   2.0000     -11.206983      -304.9575 
  19   2.0000     -11.205595      -304.9197 
  20   2.0000     -11.205429      -304.9152 
  21   2.0000     -11.204371      -304.8864 
  22   2.0000     -11.203130      -304.8527 
  23   2.0000     -11.203111      -304.8522 
  24   2.0000     -11.202645      -304.8395 
  25   2.0000     -11.202474      -304.8348 
  26   2.0000     -11.200709      -304.7868 
  27   2.0000     -11.199723      -304.7600 
  28   2.0000     -11.198374      -304.7233 
  29   2.0000     -11.189179      -304.4730 
  30   2.0000      -1.114464       -30.3261 
  31   2.0000      -1.112427       -30.2707 
  32   2.0000      -1.102357       -29.9967 
  33   2.0000      -1.100901       -29.9570 
  34   2.0000      -1.100256       -29.9395 
  35   2.0000      -1.097711       -29.8702 
  36   2.0000      -0.975089       -26.5335 
  37   2.0000      -0.970887       -26.4192 
  38   2.0000      -0.969534       -26.3824 
  39   2.0000      -0.960036       -26.1239 
  40   2.0000      -0.958439       -26.0805 
  41   2.0000      -0.956397       -26.0249 
  42   2.0000      -0.956108       -26.0170 
  43   2.0000      -0.954442       -25.9717 
  44   2.0000      -0.953376       -25.9427 
  45   2.0000      -0.952520       -25.9194 
  46   2.0000      -0.950192       -25.8560 
  47   2.0000      -0.941045       -25.6071 
  48   2.0000      -0.778963       -21.1967 
  49   2.0000      -0.778002       -21.1705 
  50   2.0000      -0.775245       -21.0955 
  51   2.0000      -0.774963       -21.0878 
  52   2.0000      -0.773232       -21.0407 
  53   2.0000      -0.770980       -20.9794 
  54   2.0000      -0.766553       -20.8590 
  55   2.0000      -0.761588       -20.7239 
  56   2.0000      -0.759331       -20.6624 
  57   2.0000      -0.758988       -20.6531 
  58   2.0000      -0.757089       -20.6014 
  59   2.0000      -0.753339       -20.4994 
  60   2.0000      -0.664978       -18.0950 
  61   2.0000      -0.662780       -18.0352 
  62   2.0000      -0.658522       -17.9193 
  63   2.0000      -0.653462       -17.7816 
  64   2.0000      -0.650915       -17.7123 
  65   2.0000      -0.649214       -17.6660 
  66   2.0000      -0.640046       -17.4165 
  67   2.0000      -0.638414       -17.3721 
  68   2.0000      -0.634591       -17.2681 
  69   2.0000      -0.629364       -17.1259 
  70   2.0000      -0.628176       -17.0935 
  71   2.0000      -0.625370       -17.0172 
  72   2.0000      -0.587541       -15.9878 
  73   2.0000      -0.586781       -15.9671 
  74   2.0000      -0.575364       -15.6565 
  75   2.0000      -0.574939       -15.6449 
  76   2.0000      -0.574114       -15.6224 
  77   2.0000      -0.572896       -15.5893 
  78   2.0000      -0.568682       -15.4746 
  79   2.0000      -0.566849       -15.4248 
  80   2.0000      -0.565261       -15.3815 
  81   2.0000      -0.563935       -15.3454 
  82   2.0000      -0.563221       -15.3260 
  83   2.0000      -0.552102       -15.0235 
  84   2.0000      -0.488929       -13.3044 
  85   2.0000      -0.488501       -13.2928 
  86   2.0000      -0.486790       -13.2462 
  87   2.0000      -0.484523       -13.1845 
  88   2.0000      -0.481533       -13.1032 
  89   2.0000      -0.480847       -13.0845 
  90   2.0000      -0.478966       -13.0333 
  91   2.0000      -0.478180       -13.0119 
  92   2.0000      -0.476720       -12.9722 
  93   2.0000      -0.475697       -12.9444 
  94   2.0000      -0.471133       -12.8202 
  95   2.0000      -0.469149       -12.7662 
  96   2.0000      -0.468560       -12.7502 
  97   2.0000      -0.466808       -12.7025 
  98   2.0000      -0.465683       -12.6719 
  99   2.0000      -0.464718       -12.6456 
 100   2.0000      -0.460665       -12.5353 
 101   2.0000      -0.457737       -12.4557 
 102   2.0000      -0.456595       -12.4246 
 103   2.0000      -0.453144       -12.3307 
 104   2.0000      -0.452102       -12.3023 
 105   2.0000      -0.450614       -12.2618 
 106   2.0000      -0.450177       -12.2500 
 107   2.0000      -0.448893       -12.2150 
 108   2.0000      -0.445974       -12.1356 
 109   2.0000      -0.444110       -12.0849 
 110   2.0000      -0.442745       -12.0477 
 111   2.0000      -0.442555       -12.0425 
 112   2.0000      -0.440001       -11.9730 
 113   2.0000      -0.439014       -11.9462 
 114   2.0000      -0.437866       -11.9150 
 115   2.0000      -0.436510       -11.8780 
 116   2.0000      -0.433562       -11.7978 
 117   2.0000      -0.430875       -11.7247 
 118   2.0000      -0.428136       -11.6502 
 119   2.0000      -0.424684       -11.5562 
 120   0.0000       0.105350         2.8667 
 121   0.0000       0.122001         3.3198 
 122   0.0000       0.122992         3.3468 
 123   0.0000       0.127635         3.4731 
 124   0.0000       0.135842         3.6964 
 125   0.0000       0.143672         3.9095 
 126   0.0000       0.145284         3.9534 
 127   0.0000       0.150538         4.0964 
 128   0.0000       0.154134         4.1942 
 129   0.0000       0.155230         4.2240 
 130   0.0000       0.158813         4.3215 
 131   0.0000       0.165518         4.5040 
 132   0.0000       0.166505         4.5308 
 133   0.0000       0.169089         4.6011 
 134   0.0000       0.177895         4.8408 
 135   0.0000       0.179911         4.8956 
 136   0.0000       0.181800         4.9470 
 137   0.0000       0.184374         5.0171 
 138   0.0000       0.187327         5.0974 
 139   0.0000       0.189952         5.1688 
 140   0.0000       0.192264         5.2318 
 141   0.0000       0.193831         5.2744 
 142   0.0000       0.197189         5.3658 
 143   0.0000       0.198745         5.4081 
 144   0.0000       0.200438         5.4542 
 145   0.0000       0.202074         5.4987 
 146   0.0000       0.204523         5.5654 
 147   0.0000       0.207299         5.6409 
 148   0.0000       0.213180         5.8009 
 149   0.0000       0.214092         5.8257 
 150   0.0000       0.216621         5.8945 
 151   0.0000       0.220242         5.9931 
 152   0.0000       0.222946         6.0667 
 153   0.0000       0.227084         6.1793 
 154   0.0000       0.230270         6.2660 
 155   0.0000       0.231790         6.3073 
 156   0.0000       0.233102         6.3430 
 157   0.0000       0.237695         6.4680 
 158   0.0000       0.240358         6.5405 
 159   0.0000       0.242564         6.6005 
 160   0.0000       0.247162         6.7256 
 161   0.0000       0.249895         6.8000 
 162   0.0000       0.254137         6.9154 
 163   0.0000       0.258606         7.0370 
 164   0.0000       0.261114         7.1053 
 165   0.0000       0.265506         7.2248 
 166   0.0000       0.266659         7.2562 
 167   0.0000       0.269484         7.3330 
 168   0.0000       0.272119         7.4047 
 169   0.0000       0.274031         7.4568 
 170   0.0000       0.276307         7.5187 
 171   0.0000       0.277395         7.5483 
 172   0.0000       0.278987         7.5916 
 173   0.0000       0.284515         7.7421 
 174   0.0000       0.285656         7.7731 
 175   0.0000       0.288087         7.8393 
 176   0.0000       0.289175         7.8689 
 177   0.0000       0.290193         7.8965 
 178   0.0000       0.291859         7.9419 
 179   0.0000       0.293772         7.9939 
 180   0.0000       0.296285         8.0623 
 181   0.0000       0.300376         8.1736 
 182   0.0000       0.301066         8.1924 
 183   0.0000       0.302593         8.2340 
 184   0.0000       0.305279         8.3071 
 185   0.0000       0.309157         8.4126 
 186   0.0000       0.309493         8.4217 
 187   0.0000       0.314876         8.5682 
 188   0.0000       0.315174         8.5763 
 189   0.0000       0.316774         8.6199 
 190   0.0000       0.320189         8.7128 
 191   0.0000       0.324270         8.8238 
 192   0.0000       0.326249         8.8777 
 193   0.0000       0.330306         8.9881 
 194   0.0000       0.333931         9.0867 
 195   0.0000       0.341106         9.2820 
 196   0.0000       0.344506         9.3745 
 197   0.0000       0.347289         9.4502 
 198   0.0000       0.349039         9.4978 
 199   0.0000       0.350912         9.5488 
 200   0.0000       0.353198         9.6110 
 201   0.0000       0.354624         9.6498 
 202   0.0000       0.356638         9.7046 
 203   0.0000       0.358454         9.7540 
 204   0.0000       0.362551         9.8655 
 205   0.0000       0.363928         9.9030 
 206   0.0000       0.367254         9.9935 
 207   0.0000       0.367836        10.0093 
 208   0.0000       0.370867        10.0918 
 209   0.0000       0.372587        10.1386 
 210   0.0000       0.377722        10.2784 
 211   0.0000       0.381790        10.3890 
 212   0.0000       0.385368        10.4864 
 213   0.0000       0.389338        10.5944 
 214   0.0000       0.393880        10.7180 
 215   0.0000       0.395293        10.7565 
 216   0.0000       0.396281        10.7834 
 217   0.0000       0.401436        10.9236 
 218   0.0000       0.408138        11.1060 
 219   0.0000       0.411134        11.1875 
 220   0.0000       0.413150        11.2424 
 221   0.0000       0.419697        11.4205 
 222   0.0000       0.423785        11.5318 
 223   0.0000       0.426190        11.5972 
 224   0.0000       0.427610        11.6359 
 225   0.0000       0.429242        11.6803 
 226   0.0000       0.432840        11.7782 
 227   0.0000       0.438354        11.9282 
 228   0.0000       0.440006        11.9732 
 229   0.0000       0.443979        12.0813 
 230   0.0000       0.450407        12.2562 
 231   0.0000       0.453077        12.3288 
 232   0.0000       0.458682        12.4814 
 233   0.0000       0.460687        12.5359 
 234   0.0000       0.464474        12.6390 
 235   0.0000       0.467593        12.7238 
 236   0.0000       0.478126        13.0105 
 237   0.0000       0.481691        13.1075 
 238   0.0000       0.487373        13.2621 
 239   0.0000       0.492273        13.3954 
 240   0.0000       0.498189        13.5564 
 241   0.0000       0.499123        13.5818 
 242   0.0000       0.502720        13.6797 
 243   0.0000       0.508854        13.8466 
 244   0.0000       0.511770        13.9260 
 245   0.0000       0.512796        13.9539 
 246   0.0000       0.513916        13.9844 
 247   0.0000       0.517643        14.0858 
 248   0.0000       0.522429        14.2160 
 249   0.0000       0.525586        14.3019 
 250   0.0000       0.528121        14.3709 
 251   0.0000       0.529439        14.4068 
 252   0.0000       0.531227        14.4554 
 253   0.0000       0.535269        14.5654 
 254   0.0000       0.536177        14.5901 
 255   0.0000       0.538813        14.6618 
 256   0.0000       0.542147        14.7526 
 257   0.0000       0.545288        14.8380 
 258   0.0000       0.545473        14.8431 
 259   0.0000       0.548419        14.9232 
 260   0.0000       0.552309        15.0291 
 261   0.0000       0.555661        15.1203 
 262   0.0000       0.557294        15.1647 
 263   0.0000       0.559975        15.2377 
 264   0.0000       0.563165        15.3245 
 265   0.0000       0.563940        15.3456 
 266   0.0000       0.568183        15.4610 
 267   0.0000       0.568768        15.4770 
 268   0.0000       0.572509        15.5788 
 269   0.0000       0.573782        15.6134 
 270   0.0000       0.575979        15.6732 
 271   0.0000       0.578361        15.7380 
 272   0.0000       0.581829        15.8324 
 273   0.0000       0.582860        15.8604 
 274   0.0000       0.584877        15.9153 
 275   0.0000       0.587579        15.9888 
 276   0.0000       0.588970        16.0267 
 277   0.0000       0.589867        16.0511 
 278   0.0000       0.593436        16.1482 
 279   0.0000       0.595667        16.2089 
 280   0.0000       0.597516        16.2592 
 281   0.0000       0.598151        16.2765 
 282   0.0000       0.600933        16.3522 
 283   0.0000       0.603231        16.4147 
 284   0.0000       0.603465        16.4211 
 285   0.0000       0.606198        16.4955 
 286   0.0000       0.607348        16.5268 
 287   0.0000       0.609094        16.5743 
 288   0.0000       0.610888        16.6231 
 289   0.0000       0.612624        16.6704 
 290   0.0000       0.614344        16.7171 
 291   0.0000       0.615645        16.7525 
 292   0.0000       0.617777        16.8106 
 293   0.0000       0.619810        16.8659 
 294   0.0000       0.621227        16.9044 
 295   0.0000       0.622809        16.9475 
 296   0.0000       0.624997        17.0070 
 297   0.0000       0.629146        17.1199 
 298   0.0000       0.632360        17.2074 
 299   0.0000       0.632834        17.2203 
 300   0.0000       0.636060        17.3081 
 301   0.0000       0.636718        17.3260 
 302   0.0000       0.641586        17.4584 
 303   0.0000       0.642722        17.4894 
 304   0.0000       0.646549        17.5935 
 305   0.0000       0.648306        17.6413 
 306   0.0000       0.649520        17.6743 
 307   0.0000       0.652409        17.7530 
 308   0.0000       0.653656        17.7869 
 309   0.0000       0.657905        17.9025 
 310   0.0000       0.660894        17.9838 
 311   0.0000       0.664044        18.0695 
 312   0.0000       0.666854        18.1460 
 313   0.0000       0.668270        18.1846 
 314   0.0000       0.671626        18.2759 
 315   0.0000       0.672566        18.3015 
 316   0.0000       0.674488        18.3538 
 317   0.0000       0.676371        18.4050 
 318   0.0000       0.679151        18.4806 
 319   0.0000       0.682330        18.5671 
 320   0.0000       0.688415        18.7327 
 321   0.0000       0.689733        18.7686 
 322   0.0000       0.692598        18.8465 
 323   0.0000       0.698424        19.0051 
 324   0.0000       0.699207        19.0264 
 325   0.0000       0.700663        19.0660 
 326   0.0000       0.704881        19.1808 
 327   0.0000       0.708642        19.2831 
 328   0.0000       0.710548        19.3350 
 329   0.0000       0.711889        19.3715 
 330   0.0000       0.713756        19.4223 
 331   0.0000       0.717991        19.5375 
 332   0.0000       0.719189        19.5701 
 333   0.0000       0.721104        19.6222 
 334   0.0000       0.723694        19.6927 
 335   0.0000       0.728220        19.8159 
 336   0.0000       0.733560        19.9612 
 337   0.0000       0.735473        20.0132 
 338   0.0000       0.739371        20.1193 
 339   0.0000       0.739753        20.1297 
 340   0.0000       0.741279        20.1712 
 341   0.0000       0.750276        20.4160 
 342   0.0000       0.750982        20.4353 
 343   0.0000       0.755786        20.5660 
 344   0.0000       0.760076        20.6827 
 345   0.0000       0.764428        20.8011 
 346   0.0000       0.766715        20.8634 
 347   0.0000       0.773935        21.0598 
 348   0.0000       0.776128        21.1195 
 349   0.0000       0.778776        21.1916 
 350   0.0000       0.779803        21.2195 
 351   0.0000       0.784359        21.3435 
 352   0.0000       0.786503        21.4018 
 353   0.0000       0.793342        21.5879 
 354   0.0000       0.795896        21.6574 
 355   0.0000       0.803169        21.8553 
 356   0.0000       0.808853        22.0100 
 357   0.0000       0.811359        22.0782 
 358   0.0000       0.814401        22.1610 
 359   0.0000       0.821358        22.3503 
 360   0.0000       0.823257        22.4020 
 361   0.0000       0.824333        22.4312 
 362   0.0000       0.831446        22.6248 
 363   0.0000       0.835712        22.7409 
 364   0.0000       0.837623        22.7929 
 365   0.0000       0.840997        22.8847 
 366   0.0000       0.844685        22.9850 
 367   0.0000       0.852721        23.2037 
 368   0.0000       0.859904        23.3992 
 369   0.0000       0.860305        23.4101 
 370   0.0000       0.864625        23.5276 
 371   0.0000       0.866306        23.5734 
 372   0.0000       0.870238        23.6804 
 373   0.0000       0.872595        23.7445 
 374   0.0000       0.874641        23.8002 
 375   0.0000       0.877735        23.8844 
 376   0.0000       0.881474        23.9861 
 377   0.0000       0.886439        24.1212 
 378   0.0000       0.892424        24.2841 
 379   0.0000       0.897461        24.4212 
 380   0.0000       0.905321        24.6350 
 381   0.0000       0.908116        24.7111 
 382   0.0000       0.920839        25.0573 
 383   0.0000       0.925918        25.1955 
 384   0.0000       0.927438        25.2369 
 385   0.0000       0.930384        25.3170 
 386   0.0000       0.939857        25.5748 
 387   0.0000       0.945027        25.7155 
 388   0.0000       0.958749        26.0889 
 389   0.0000       0.958898        26.0929 
 390   0.0000       0.963947        26.2303 
 391   0.0000       0.972226        26.4556 
 392   0.0000       0.975758        26.5517 
 393   0.0000       0.989514        26.9260 
 394   0.0000       1.000822        27.2338 
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 1047   0.0000       3.951890       107.5364 
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 1069   0.0000       4.090453       111.3069 
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 1080   0.0000       4.162445       113.2659 
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 1083   0.0000       4.185270       113.8870 
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 1126   0.0000       4.382679       119.2588 
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 1128   0.0000       4.395902       119.6186 
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 1195   0.0000       4.839079       131.6780 
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 1197   0.0000       4.859620       132.2370 
 1198   0.0000       4.863256       132.3359 
 1199   0.0000       4.869286       132.5000 
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 1205   0.0000       4.937405       134.3536 
 1206   0.0000       4.938234       134.3762 
 1207   0.0000       4.999717       136.0492 
 1208   0.0000       5.015401       136.4760 
 1209   0.0000       5.024455       136.7224 
 1210   0.0000       5.030633       136.8905 
 1211   0.0000       5.033789       136.9764 
 1212   0.0000       5.036228       137.0427 
 1213   0.0000       5.045994       137.3085 
 1214   0.0000       5.077240       138.1587 
 1215   0.0000       5.080600       138.2502 
 1216   0.0000       5.100429       138.7897 
 1217   0.0000       5.119634       139.3123 
 1218   0.0000       5.131033       139.6225 
 1219   0.0000       5.147881       140.0810 
 1220   0.0000       5.151030       140.1667 
 1221   0.0000       5.153413       140.2315 
 1222   0.0000       5.163055       140.4939 
 1223   0.0000       5.174874       140.8155 
 1224   0.0000       5.194650       141.3536 
 1225   0.0000       5.213005       141.8531 
 1226   0.0000       5.215464       141.9200 
 1227   0.0000       5.218560       142.0042 
 1228   0.0000       5.219658       142.0341 
 1229   0.0000       5.224179       142.1571 
 1230   0.0000       5.228945       142.2868 
 1231   0.0000       5.235809       142.4736 
 1232   0.0000       5.243449       142.6815 
 1233   0.0000       5.259814       143.1268 
 1234   0.0000       5.264237       143.2472 
 1235   0.0000       5.265910       143.2927 
 1236   0.0000       5.270196       143.4093 
 1237   0.0000       5.275101       143.5428 
 1238   0.0000       5.286310       143.8478 
 1239   0.0000       5.292952       144.0286 
 1240   0.0000       5.293553       144.0449 
 1241   0.0000       5.314670       144.6195 
 1242   0.0000       5.320669       144.7828 
 1243   0.0000       5.331467       145.0766 
 1244   0.0000       5.338745       145.2746 
 1245   0.0000       5.354759       145.7104 
 1246   0.0000       5.363853       145.9579 
 1247   0.0000       5.375386       146.2717 
 1248   0.0000       5.386576       146.5762 
 1249   0.0000       5.396367       146.8426 
 1250   0.0000       5.397121       146.8631 
 1251   0.0000       5.409765       147.2072 
 1252   0.0000       5.416715       147.3963 
 1253   0.0000       5.426736       147.6690 
 1254   0.0000       5.430147       147.7618 
 1255   0.0000       5.440247       148.0367 
 1256   0.0000       5.449032       148.2757 
 1257   0.0000       5.462128       148.6321 
 1258   0.0000       5.478612       149.0806 
 1259   0.0000       5.508108       149.8832 
 1260   0.0000      23.272172       633.2680 
 1261   0.0000      23.314634       634.4235 
 1262   0.0000      23.330477       634.8546 
 1263   0.0000      23.342575       635.1837 
 1264   0.0000      23.347218       635.3101 
 1265   0.0000      23.377228       636.1267 
 1266   0.0000      23.518977       639.9839 
 1267   0.0000      23.538451       640.5138 
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 1269   0.0000      23.569018       641.3456 
 1270   0.0000      23.593075       642.0002 
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 1273   0.0000      23.605926       642.3499 
 1274   0.0000      23.609181       642.4385 
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 1277   0.0000      23.642305       643.3398 
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 1279   0.0000      23.659404       643.8051 
 1280   0.0000      23.666389       643.9952 
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 1282   0.0000      23.713004       645.2636 
 1283   0.0000      23.722404       645.5194 
 1284   0.0000      23.727922       645.6696 
 1285   0.0000      23.747120       646.1920 
 1286   0.0000      23.753986       646.3788 
 1287   0.0000      23.755104       646.4092 
 1288   0.0000      23.833388       648.5395 
 1289   0.0000      23.852524       649.0602 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.061139
   1 C :   -0.253508
   2 C :   -0.166994
   3 C :   -0.111287
   4 C :   -0.182061
   5 H :    0.070042
   6 H :    0.053839
   7 H :    0.085565
   8 H :    0.090836
   9 H :    0.081895
  10 H :    0.089095
  11 H :    0.063720
  12 H :    0.076124
  13 H :    0.103320
  14 H :    0.058585
  15 C :   -0.178134
  16 C :   -0.184621
  17 C :   -0.139186
  18 C :   -0.189412
  19 C :   -0.124767
  20 H :    0.064196
  21 H :    0.089914
  22 H :    0.067860
  23 H :    0.086004
  24 H :    0.079652
  25 H :    0.088519
  26 H :    0.088622
  27 H :    0.078232
  28 H :    0.083716
  29 H :    0.091578
  30 C :   -0.145790
  31 C :   -0.150571
  32 C :   -0.165251
  33 C :   -0.184243
  34 C :   -0.169995
  35 H :    0.079101
  36 H :    0.075109
  37 H :    0.081124
  38 H :    0.089783
  39 H :    0.050620
  40 H :    0.094762
  41 H :    0.083717
  42 H :    0.091838
  43 H :    0.089039
  44 H :    0.080061
  45 C :   -0.174996
  46 C :   -0.162943
  47 C :   -0.135672
  48 C :   -0.200773
  49 C :   -0.115226
  50 H :    0.079929
  51 H :    0.081407
  52 H :    0.076961
  53 H :    0.080683
  54 H :    0.072531
  55 H :    0.076948
  56 H :    0.087916
  57 H :    0.079318
  58 H :    0.076117
  59 H :    0.077531
  60 C :   -0.182041
  61 C :   -0.192878
  62 C :   -0.148688
  63 C :   -0.149999
  64 C :   -0.130015
  65 H :    0.080095
  66 H :    0.066452
  67 H :    0.083085
  68 H :    0.088027
  69 H :    0.077824
  70 H :    0.092097
  71 H :    0.075356
  72 H :    0.085671
  73 H :    0.089587
  74 H :    0.067882
  75 C :   -0.186068
  76 C :   -0.154124
  77 C :   -0.154027
  78 C :   -0.186956
  79 C :   -0.119263
  80 H :    0.083015
  81 H :    0.091633
  82 H :    0.078671
  83 H :    0.088515
  84 H :    0.083246
  85 H :    0.077290
  86 H :    0.067406
  87 H :    0.069781
  88 H :    0.094703
  89 H :    0.064481
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.256982
   1 C :   -0.232066
   2 C :   -0.244876
   3 C :   -0.234378
   4 C :   -0.236832
   5 H :    0.120162
   6 H :    0.124304
   7 H :    0.117412
   8 H :    0.120329
   9 H :    0.111715
  10 H :    0.123940
  11 H :    0.114053
  12 H :    0.125407
  13 H :    0.122754
  14 H :    0.134711
  15 C :   -0.253917
  16 C :   -0.248495
  17 C :   -0.231465
  18 C :   -0.243780
  19 C :   -0.232052
  20 H :    0.113965
  21 H :    0.116152
  22 H :    0.124842
  23 H :    0.123105
  24 H :    0.129541
  25 H :    0.113033
  26 H :    0.117578
  27 H :    0.117487
  28 H :    0.127702
  29 H :    0.126328
  30 C :   -0.262378
  31 C :   -0.242459
  32 C :   -0.224374
  33 C :   -0.222579
  34 C :   -0.240737
  35 H :    0.121388
  36 H :    0.119858
  37 H :    0.129381
  38 H :    0.125148
  39 H :    0.113486
  40 H :    0.108770
  41 H :    0.114164
  42 H :    0.116972
  43 H :    0.118695
  44 H :    0.117647
  45 C :   -0.227298
  46 C :   -0.244498
  47 C :   -0.263682
  48 C :   -0.228346
  49 C :   -0.236529
  50 H :    0.101785
  51 H :    0.131186
  52 H :    0.118176
  53 H :    0.129210
  54 H :    0.126834
  55 H :    0.119322
  56 H :    0.117608
  57 H :    0.119711
  58 H :    0.121680
  59 H :    0.113697
  60 C :   -0.263237
  61 C :   -0.254276
  62 C :   -0.235454
  63 C :   -0.239384
  64 C :   -0.235018
  65 H :    0.125262
  66 H :    0.126121
  67 H :    0.131546
  68 H :    0.128023
  69 H :    0.122037
  70 H :    0.122457
  71 H :    0.122692
  72 H :    0.116823
  73 H :    0.108115
  74 H :    0.117653
  75 C :   -0.231899
  76 C :   -0.226002
  77 C :   -0.246717
  78 C :   -0.255687
  79 C :   -0.242079
  80 H :    0.121648
  81 H :    0.120907
  82 H :    0.123164
  83 H :    0.112114
  84 H :    0.121095
  85 H :    0.124334
  86 H :    0.122507
  87 H :    0.119421
  88 H :    0.117481
  89 H :    0.124837

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757297  s :     2.757297
      pz      :     1.001120  p :     3.041779
      px      :     1.022665
      py      :     1.017995
      dz2     :     0.093468  d :     0.413741
      dxz     :     0.095548
      dyz     :     0.047586
      dx2y2   :     0.099462
      dxy     :     0.077677
      f0      :     0.003980  f :     0.044164
      f+1     :     0.008563
      f-1     :     0.005844
      f+2     :     0.006547
      f-2     :     0.005723
      f+3     :     0.004993
      f-3     :     0.008515
  1 C s       :     2.790470  s :     2.790470
      pz      :     1.001741  p :     3.026823
      px      :     0.989941
      py      :     1.035142
      dz2     :     0.085016  d :     0.378710
      dxz     :     0.094811
      dyz     :     0.065261
      dx2y2   :     0.033012
      dxy     :     0.100610
      f0      :     0.007834  f :     0.036064
      f+1     :     0.005876
      f-1     :     0.003432
      f+2     :     0.006633
      f-2     :     0.004864
      f+3     :     0.003911
      f-3     :     0.003513
  2 C s       :     2.780164  s :     2.780164
      pz      :     0.995511  p :     3.032693
      px      :     1.017479
      py      :     1.019704
      dz2     :     0.067283  d :     0.392268
      dxz     :     0.090142
      dyz     :     0.091941
      dx2y2   :     0.077486
      dxy     :     0.065416
      f0      :     0.006247  f :     0.039750
      f+1     :     0.007255
      f-1     :     0.004354
      f+2     :     0.006275
      f-2     :     0.004882
      f+3     :     0.003267
      f-3     :     0.007469
  3 C s       :     2.782818  s :     2.782818
      pz      :     0.993403  p :     3.026185
      px      :     1.018522
      py      :     1.014259
      dz2     :     0.075336  d :     0.386835
      dxz     :     0.105952
      dyz     :     0.056884
      dx2y2   :     0.079109
      dxy     :     0.069554
      f0      :     0.005467  f :     0.038540
      f+1     :     0.007042
      f-1     :     0.004437
      f+2     :     0.004434
      f-2     :     0.006074
      f+3     :     0.004411
      f-3     :     0.006676
  4 C s       :     2.784212  s :     2.784212
      pz      :     0.988002  p :     3.023969
      px      :     1.029105
      py      :     1.006861
      dz2     :     0.082108  d :     0.387463
      dxz     :     0.081767
      dyz     :     0.069754
      dx2y2   :     0.053883
      dxy     :     0.099951
      f0      :     0.005577  f :     0.041188
      f+1     :     0.008923
      f-1     :     0.003734
      f+2     :     0.008089
      f-2     :     0.004236
      f+3     :     0.006472
      f-3     :     0.004156
  5 H s       :     0.817017  s :     0.817017
      pz      :     0.030581  p :     0.062820
      px      :     0.014238
      py      :     0.018001
  6 H s       :     0.810975  s :     0.810975
      pz      :     0.014159  p :     0.064721
      px      :     0.015583
      py      :     0.034980
  7 H s       :     0.823506  s :     0.823506
      pz      :     0.013168  p :     0.059082
      px      :     0.022784
      py      :     0.023130
  8 H s       :     0.823371  s :     0.823371
      pz      :     0.014252  p :     0.056300
      px      :     0.020068
      py      :     0.021980
  9 H s       :     0.824640  s :     0.824640
      pz      :     0.026245  p :     0.063645
      px      :     0.014569
      py      :     0.022831
 10 H s       :     0.823456  s :     0.823456
      pz      :     0.013327  p :     0.052604
      px      :     0.010733
      py      :     0.028544
 11 H s       :     0.823759  s :     0.823759
      pz      :     0.022368  p :     0.062189
      px      :     0.021659
      py      :     0.018162
 12 H s       :     0.815242  s :     0.815242
      pz      :     0.012549  p :     0.059351
      px      :     0.014324
      py      :     0.032478
 13 H s       :     0.820105  s :     0.820105
      pz      :     0.011644  p :     0.057141
      px      :     0.018642
      py      :     0.026855
 14 H s       :     0.810125  s :     0.810125
      pz      :     0.019385  p :     0.055164
      px      :     0.013164
      py      :     0.022615
 15 C s       :     2.772936  s :     2.772936
      pz      :     1.025959  p :     3.036613
      px      :     1.007563
      py      :     1.003091
      dz2     :     0.044506  d :     0.405094
      dxz     :     0.090677
      dyz     :     0.094651
      dx2y2   :     0.099980
      dxy     :     0.075281
      f0      :     0.004951  f :     0.039273
      f+1     :     0.004057
      f-1     :     0.006000
      f+2     :     0.005835
      f-2     :     0.004569
      f+3     :     0.007915
      f-3     :     0.005946
 16 C s       :     2.785133  s :     2.785133
      pz      :     1.010913  p :     3.030671
      px      :     1.013933
      py      :     1.005825
      dz2     :     0.107748  d :     0.392680
      dxz     :     0.045550
      dyz     :     0.058850
      dx2y2   :     0.070228
      dxy     :     0.110304
      f0      :     0.003813  f :     0.040011
      f+1     :     0.004314
      f-1     :     0.005298
      f+2     :     0.007498
      f-2     :     0.006429
      f+3     :     0.006568
      f-3     :     0.006092
 17 C s       :     2.785163  s :     2.785163
      pz      :     1.003643  p :     3.022016
      px      :     1.009063
      py      :     1.009310
      dz2     :     0.062058  d :     0.384859
      dxz     :     0.101438
      dyz     :     0.074836
      dx2y2   :     0.087889
      dxy     :     0.058638
      f0      :     0.005592  f :     0.039427
      f+1     :     0.006620
      f-1     :     0.004805
      f+2     :     0.006168
      f-2     :     0.005019
      f+3     :     0.005861
      f-3     :     0.005361
 18 C s       :     2.776336  s :     2.776336
      pz      :     1.017031  p :     3.031801
      px      :     1.012374
      py      :     1.002396
      dz2     :     0.086487  d :     0.397131
      dxz     :     0.037032
      dyz     :     0.097655
      dx2y2   :     0.108415
      dxy     :     0.067543
      f0      :     0.003726  f :     0.038512
      f+1     :     0.004600
      f-1     :     0.006315
      f+2     :     0.004088
      f-2     :     0.007229
      f+3     :     0.005896
      f-3     :     0.006659
 19 C s       :     2.789835  s :     2.789835
      pz      :     1.007053  p :     3.023653
      px      :     1.009909
      py      :     1.006691
      dz2     :     0.051213  d :     0.379712
      dxz     :     0.069229
      dyz     :     0.094728
      dx2y2   :     0.075406
      dxy     :     0.089136
      f0      :     0.003006  f :     0.038852
      f+1     :     0.006548
      f-1     :     0.003909
      f+2     :     0.004735
      f-2     :     0.006372
      f+3     :     0.006099
      f-3     :     0.008183
 20 H s       :     0.822312  s :     0.822312
      pz      :     0.019510  p :     0.063723
      px      :     0.029643
      py      :     0.014570
 21 H s       :     0.822712  s :     0.822712
      pz      :     0.021722  p :     0.061135
      px      :     0.014970
      py      :     0.024443
 22 H s       :     0.819451  s :     0.819451
      pz      :     0.032342  p :     0.055707
      px      :     0.011840
      py      :     0.011525
 23 H s       :     0.821414  s :     0.821414
      pz      :     0.011403  p :     0.055481
      px      :     0.022301
      py      :     0.021776
 24 H s       :     0.818999  s :     0.818999
      pz      :     0.021406  p :     0.051460
      px      :     0.020304
      py      :     0.009750
 25 H s       :     0.822674  s :     0.822674
      pz      :     0.019023  p :     0.064293
      px      :     0.014105
      py      :     0.031165
 26 H s       :     0.822631  s :     0.822631
      pz      :     0.012971  p :     0.059791
      px      :     0.033452
      py      :     0.013367
 27 H s       :     0.818932  s :     0.818932
      pz      :     0.030090  p :     0.063580
      px      :     0.016088
      py      :     0.017403
 28 H s       :     0.816708  s :     0.816708
      pz      :     0.020531  p :     0.055590
      px      :     0.015654
      py      :     0.019405
 29 H s       :     0.818018  s :     0.818018
      pz      :     0.027330  p :     0.055655
      px      :     0.013981
      py      :     0.014344
 30 C s       :     2.766653  s :     2.766653
      pz      :     1.017144  p :     3.037823
      px      :     1.006947
      py      :     1.013731
      dz2     :     0.115592  d :     0.415648
      dxz     :     0.034572
      dyz     :     0.074484
      dx2y2   :     0.097280
      dxy     :     0.093720
      f0      :     0.003939  f :     0.042254
      f+1     :     0.003887
      f-1     :     0.006159
      f+2     :     0.007223
      f-2     :     0.007583
      f+3     :     0.006423
      f-3     :     0.007040
 31 C s       :     2.789951  s :     2.789951
      pz      :     1.008021  p :     3.013950
      px      :     1.004345
      py      :     1.001583
      dz2     :     0.045012  d :     0.399044
      dxz     :     0.085136
      dyz     :     0.096810
      dx2y2   :     0.076631
      dxy     :     0.095454
      f0      :     0.002890  f :     0.039514
      f+1     :     0.007701
      f-1     :     0.005005
      f+2     :     0.003551
      f-2     :     0.005356
      f+3     :     0.008713
      f-3     :     0.006297
 32 C s       :     2.786353  s :     2.786353
      pz      :     1.041395  p :     3.043825
      px      :     1.008102
      py      :     0.994327
      dz2     :     0.051968  d :     0.359032
      dxz     :     0.087000
      dyz     :     0.051898
      dx2y2   :     0.090235
      dxy     :     0.077931
      f0      :     0.003639  f :     0.035163
      f+1     :     0.003566
      f-1     :     0.003706
      f+2     :     0.006043
      f-2     :     0.004212
      f+3     :     0.007607
      f-3     :     0.006391
 33 C s       :     2.800579  s :     2.800579
      pz      :     1.024424  p :     3.027853
      px      :     1.007611
      py      :     0.995818
      dz2     :     0.059590  d :     0.359419
      dxz     :     0.060077
      dyz     :     0.071776
      dx2y2   :     0.079673
      dxy     :     0.088303
      f0      :     0.003954  f :     0.034728
      f+1     :     0.003924
      f-1     :     0.003150
      f+2     :     0.004617
      f-2     :     0.005995
      f+3     :     0.005860
      f-3     :     0.007229
 34 C s       :     2.775631  s :     2.775631
      pz      :     1.020184  p :     3.031973
      px      :     1.002672
      py      :     1.009117
      dz2     :     0.047839  d :     0.393816
      dxz     :     0.096699
      dyz     :     0.083623
      dx2y2   :     0.093735
      dxy     :     0.071918
      f0      :     0.003076  f :     0.039318
      f+1     :     0.006819
      f-1     :     0.005645
      f+2     :     0.005353
      f-2     :     0.004019
      f+3     :     0.007235
      f-3     :     0.007170
 35 H s       :     0.819751  s :     0.819751
      pz      :     0.013043  p :     0.058861
      px      :     0.030482
      py      :     0.015336
 36 H s       :     0.820424  s :     0.820424
      pz      :     0.034048  p :     0.059718
      px      :     0.013649
      py      :     0.012021
 37 H s       :     0.820796  s :     0.820796
      pz      :     0.019762  p :     0.049823
      px      :     0.012346
      py      :     0.017715
 38 H s       :     0.820990  s :     0.820990
      pz      :     0.022631  p :     0.053862
      px      :     0.015849
      py      :     0.015383
 39 H s       :     0.823749  s :     0.823749
      pz      :     0.022547  p :     0.062765
      px      :     0.027234
      py      :     0.012984
 40 H s       :     0.826014  s :     0.826014
      pz      :     0.033185  p :     0.065216
      px      :     0.016906
      py      :     0.015125
 41 H s       :     0.826224  s :     0.826224
      pz      :     0.020525  p :     0.059613
      px      :     0.018571
      py      :     0.020516
 42 H s       :     0.825708  s :     0.825708
      pz      :     0.031106  p :     0.057320
      px      :     0.011729
      py      :     0.014485
 43 H s       :     0.822918  s :     0.822918
      pz      :     0.021120  p :     0.058386
      px      :     0.013467
      py      :     0.023799
 44 H s       :     0.819795  s :     0.819795
      pz      :     0.027516  p :     0.062558
      px      :     0.021289
      py      :     0.013754
 45 C s       :     2.767361  s :     2.767361
      pz      :     1.004159  p :     3.023802
      px      :     0.998924
      py      :     1.020720
      dz2     :     0.086306  d :     0.394056
      dxz     :     0.056931
      dyz     :     0.096335
      dx2y2   :     0.090614
      dxy     :     0.063870
      f0      :     0.006344  f :     0.042079
      f+1     :     0.005304
      f-1     :     0.007855
      f+2     :     0.004804
      f-2     :     0.007833
      f+3     :     0.006849
      f-3     :     0.003090
 46 C s       :     2.778436  s :     2.778436
      pz      :     0.996666  p :     3.009536
      px      :     0.992718
      py      :     1.020151
      dz2     :     0.081886  d :     0.414136
      dxz     :     0.055065
      dyz     :     0.111723
      dx2y2   :     0.088297
      dxy     :     0.077165
      f0      :     0.006108  f :     0.042390
      f+1     :     0.004915
      f-1     :     0.007786
      f+2     :     0.005830
      f-2     :     0.006582
      f+3     :     0.006774
      f-3     :     0.004395
 47 C s       :     2.761417  s :     2.761417
      pz      :     0.996349  p :     3.023892
      px      :     1.006559
      py      :     1.020984
      dz2     :     0.065898  d :     0.433434
      dxz     :     0.100897
      dyz     :     0.111267
      dx2y2   :     0.086197
      dxy     :     0.069175
      f0      :     0.010084  f :     0.044938
      f+1     :     0.002457
      f-1     :     0.007997
      f+2     :     0.007294
      f-2     :     0.005322
      f+3     :     0.007315
      f-3     :     0.004469
 48 C s       :     2.779427  s :     2.779427
      pz      :     1.007712  p :     3.022931
      px      :     1.018100
      py      :     0.997119
      dz2     :     0.102099  d :     0.386310
      dxz     :     0.056895
      dyz     :     0.089498
      dx2y2   :     0.041512
      dxy     :     0.096306
      f0      :     0.006217  f :     0.039679
      f+1     :     0.007108
      f-1     :     0.007440
      f+2     :     0.007687
      f-2     :     0.004788
      f+3     :     0.002568
      f-3     :     0.003872
 49 C s       :     2.763118  s :     2.763118
      pz      :     1.006309  p :     3.033557
      px      :     1.021385
      py      :     1.005863
      dz2     :     0.063152  d :     0.397838
      dxz     :     0.084099
      dyz     :     0.096810
      dx2y2   :     0.089497
      dxy     :     0.064280
      f0      :     0.005758  f :     0.042016
      f+1     :     0.002783
      f-1     :     0.010566
      f+2     :     0.005957
      f-2     :     0.004784
      f+3     :     0.006614
      f-3     :     0.005555
 50 H s       :     0.822190  s :     0.822190
      pz      :     0.022850  p :     0.076025
      px      :     0.023701
      py      :     0.029474
 51 H s       :     0.818716  s :     0.818716
      pz      :     0.010054  p :     0.050098
      px      :     0.030029
      py      :     0.010015
 52 H s       :     0.819675  s :     0.819675
      pz      :     0.023547  p :     0.062150
      px      :     0.019195
      py      :     0.019408
 53 H s       :     0.824312  s :     0.824312
      pz      :     0.008668  p :     0.046478
      px      :     0.027983
      py      :     0.009827
 54 H s       :     0.817606  s :     0.817606
      pz      :     0.016790  p :     0.055560
      px      :     0.026746
      py      :     0.012024
 55 H s       :     0.820152  s :     0.820152
      pz      :     0.019461  p :     0.060526
      px      :     0.025251
      py      :     0.015814
 56 H s       :     0.822878  s :     0.822878
      pz      :     0.012796  p :     0.059514
      px      :     0.022418
      py      :     0.024300
 57 H s       :     0.824681  s :     0.824681
      pz      :     0.011618  p :     0.055608
      px      :     0.029047
      py      :     0.014942
 58 H s       :     0.816138  s :     0.816138
      pz      :     0.016000  p :     0.062182
      px      :     0.030970
      py      :     0.015212
 59 H s       :     0.821141  s :     0.821141
      pz      :     0.025664  p :     0.065162
      px      :     0.024438
      py      :     0.015060
 60 C s       :     2.762845  s :     2.762845
      pz      :     1.007458  p :     3.030871
      px      :     1.012048
      py      :     1.011365
      dz2     :     0.059780  d :     0.423690
      dxz     :     0.074566
      dyz     :     0.103968
      dx2y2   :     0.084831
      dxy     :     0.100544
      f0      :     0.003452  f :     0.045831
      f+1     :     0.008434
      f-1     :     0.005510
      f+2     :     0.004286
      f-2     :     0.006755
      f+3     :     0.007605
      f-3     :     0.009789
 61 C s       :     2.786048  s :     2.786048
      pz      :     0.998509  p :     3.017235
      px      :     0.998071
      py      :     1.020655
      dz2     :     0.097161  d :     0.409254
      dxz     :     0.037874
      dyz     :     0.070358
      dx2y2   :     0.119108
      dxy     :     0.084753
      f0      :     0.006341  f :     0.041740
      f+1     :     0.001539
      f-1     :     0.003941
      f+2     :     0.006796
      f-2     :     0.007637
      f+3     :     0.007117
      f-3     :     0.008368
 62 C s       :     2.781866  s :     2.781866
      pz      :     1.021350  p :     3.023914
      px      :     1.007752
      py      :     0.994812
      dz2     :     0.036705  d :     0.390087
      dxz     :     0.080858
      dyz     :     0.093221
      dx2y2   :     0.083535
      dxy     :     0.095767
      f0      :     0.003034  f :     0.039587
      f+1     :     0.006488
      f-1     :     0.004322
      f+2     :     0.004335
      f-2     :     0.004688
      f+3     :     0.008561
      f-3     :     0.008158
 63 C s       :     2.763944  s :     2.763944
      pz      :     1.023012  p :     3.026178
      px      :     1.001325
      py      :     1.001840
      dz2     :     0.047162  d :     0.407150
      dxz     :     0.080128
      dyz     :     0.083127
      dx2y2   :     0.104608
      dxy     :     0.092125
      f0      :     0.003715  f :     0.042112
      f+1     :     0.003603
      f-1     :     0.004876
      f+2     :     0.007603
      f-2     :     0.005069
      f+3     :     0.010436
      f-3     :     0.006810
 64 C s       :     2.750672  s :     2.750672
      pz      :     1.022792  p :     3.035491
      px      :     1.009767
      py      :     1.002931
      dz2     :     0.079942  d :     0.405739
      dxz     :     0.054111
      dyz     :     0.076332
      dx2y2   :     0.090651
      dxy     :     0.104703
      f0      :     0.005300  f :     0.043117
      f+1     :     0.004498
      f-1     :     0.005292
      f+2     :     0.006349
      f-2     :     0.005563
      f+3     :     0.008029
      f-3     :     0.008085
 65 H s       :     0.819734  s :     0.819734
      pz      :     0.019672  p :     0.055005
      px      :     0.016335
      py      :     0.018997
 66 H s       :     0.814506  s :     0.814506
      pz      :     0.028301  p :     0.059374
      px      :     0.015020
      py      :     0.016053
 67 H s       :     0.818650  s :     0.818650
      pz      :     0.030478  p :     0.049804
      px      :     0.009583
      py      :     0.009743
 68 H s       :     0.820805  s :     0.820805
      pz      :     0.012637  p :     0.051172
      px      :     0.028786
      py      :     0.009749
 69 H s       :     0.817304  s :     0.817304
      pz      :     0.022818  p :     0.060660
      px      :     0.015429
      py      :     0.022413
 70 H s       :     0.823992  s :     0.823992
      pz      :     0.021289  p :     0.053551
      px      :     0.016699
      py      :     0.015563
 71 H s       :     0.819303  s :     0.819303
      pz      :     0.020983  p :     0.058005
      px      :     0.023320
      py      :     0.013702
 72 H s       :     0.819828  s :     0.819828
      pz      :     0.030315  p :     0.063349
      px      :     0.015223
      py      :     0.017812
 73 H s       :     0.822269  s :     0.822269
      pz      :     0.020521  p :     0.069616
      px      :     0.028446
      py      :     0.020649
 74 H s       :     0.816035  s :     0.816035
      pz      :     0.032583  p :     0.066311
      px      :     0.016319
      py      :     0.017409
 75 C s       :     2.789251  s :     2.789251
      pz      :     1.009515  p :     3.026405
      px      :     1.013953
      py      :     1.002937
      dz2     :     0.080904  d :     0.378615
      dxz     :     0.053525
      dyz     :     0.090949
      dx2y2   :     0.082526
      dxy     :     0.070710
      f0      :     0.004204  f :     0.037629
      f+1     :     0.004616
      f-1     :     0.007098
      f+2     :     0.003797
      f-2     :     0.007529
      f+3     :     0.004564
      f-3     :     0.005821
 76 C s       :     2.790124  s :     2.790124
      pz      :     1.011410  p :     3.026059
      px      :     1.016846
      py      :     0.997803
      dz2     :     0.070696  d :     0.372899
      dxz     :     0.083405
      dyz     :     0.077920
      dx2y2   :     0.045887
      dxy     :     0.094991
      f0      :     0.005654  f :     0.036919
      f+1     :     0.004403
      f-1     :     0.006794
      f+2     :     0.005485
      f-2     :     0.004816
      f+3     :     0.004974
      f-3     :     0.004793
 77 C s       :     2.776123  s :     2.776123
      pz      :     1.003338  p :     3.029318
      px      :     1.006784
      py      :     1.019196
      dz2     :     0.079870  d :     0.399629
      dxz     :     0.055305
      dyz     :     0.110424
      dx2y2   :     0.098725
      dxy     :     0.055305
      f0      :     0.005506  f :     0.041646
      f+1     :     0.005501
      f-1     :     0.007394
      f+2     :     0.005078
      f-2     :     0.006512
      f+3     :     0.006542
      f-3     :     0.005112
 78 C s       :     2.781890  s :     2.781890
      pz      :     0.992165  p :     3.017583
      px      :     1.011364
      py      :     1.014054
      dz2     :     0.091775  d :     0.414346
      dxz     :     0.080516
      dyz     :     0.075126
      dx2y2   :     0.067432
      dxy     :     0.099497
      f0      :     0.004694  f :     0.041868
      f+1     :     0.006113
      f-1     :     0.006427
      f+2     :     0.007983
      f-2     :     0.004258
      f+3     :     0.003813
      f-3     :     0.008580
 79 C s       :     2.772686  s :     2.772686
      pz      :     1.015203  p :     3.039748
      px      :     1.017138
      py      :     1.007408
      dz2     :     0.080596  d :     0.389645
      dxz     :     0.077758
      dyz     :     0.090735
      dx2y2   :     0.049733
      dxy     :     0.090824
      f0      :     0.008586  f :     0.040000
      f+1     :     0.003784
      f-1     :     0.005481
      f+2     :     0.006241
      f-2     :     0.007206
      f+3     :     0.004170
      f-3     :     0.004531
 80 H s       :     0.820062  s :     0.820062
      pz      :     0.026905  p :     0.058290
      px      :     0.016246
      py      :     0.015139
 81 H s       :     0.823296  s :     0.823296
      pz      :     0.012136  p :     0.055797
      px      :     0.031297
      py      :     0.012364
 82 H s       :     0.822115  s :     0.822115
      pz      :     0.012853  p :     0.054721
      px      :     0.019925
      py      :     0.021943
 83 H s       :     0.824893  s :     0.824893
      pz      :     0.025438  p :     0.062993
      px      :     0.021503
      py      :     0.016052
 84 H s       :     0.817461  s :     0.817461
      pz      :     0.026804  p :     0.061444
      px      :     0.013345
      py      :     0.021294
 85 H s       :     0.820043  s :     0.820043
      pz      :     0.012491  p :     0.055622
      px      :     0.031126
      py      :     0.012005
 86 H s       :     0.827939  s :     0.827939
      pz      :     0.025624  p :     0.049554
      px      :     0.013935
      py      :     0.009996
 87 H s       :     0.821745  s :     0.821745
      pz      :     0.012717  p :     0.058834
      px      :     0.025913
      py      :     0.020204
 88 H s       :     0.822077  s :     0.822077
      pz      :     0.016000  p :     0.060442
      px      :     0.027040
      py      :     0.017401
 89 H s       :     0.811514  s :     0.811514
      pz      :     0.016309  p :     0.063649
      px      :     0.022613
      py      :     0.024727


                      *****************************
                      * 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      6.0611     6.0000    -0.0611     3.8421     3.8421    -0.0000
  1 C      6.2535     6.0000    -0.2535     3.9293     3.9293    -0.0000
  2 C      6.1670     6.0000    -0.1670     3.9217     3.9217    -0.0000
  3 C      6.1113     6.0000    -0.1113     3.9028     3.9028    -0.0000
  4 C      6.1821     6.0000    -0.1821     3.9211     3.9211     0.0000
  5 H      0.9300     1.0000     0.0700     0.9723     0.9723    -0.0000
  6 H      0.9462     1.0000     0.0538     0.9998     0.9998    -0.0000
  7 H      0.9144     1.0000     0.0856     0.9701     0.9701     0.0000
  8 H      0.9092     1.0000     0.0908     0.9762     0.9762     0.0000
  9 H      0.9181     1.0000     0.0819     0.9759     0.9759    -0.0000
 10 H      0.9109     1.0000     0.0891     0.9758     0.9758     0.0000
 11 H      0.9363     1.0000     0.0637     0.9842     0.9842     0.0000
 12 H      0.9239     1.0000     0.0761     0.9741     0.9741     0.0000
 13 H      0.8967     1.0000     0.1033     0.9679     0.9679     0.0000
 14 H      0.9414     1.0000     0.0586     0.9896     0.9896     0.0000
 15 C      6.1781     6.0000    -0.1781     3.8425     3.8425     0.0000
 16 C      6.1846     6.0000    -0.1846     3.8797     3.8797     0.0000
 17 C      6.1392     6.0000    -0.1392     3.9058     3.9058     0.0000
 18 C      6.1894     6.0000    -0.1894     3.9193     3.9193     0.0000
 19 C      6.1248     6.0000    -0.1248     3.8826     3.8826     0.0000
 20 H      0.9358     1.0000     0.0642     0.9816     0.9816     0.0000
 21 H      0.9101     1.0000     0.0899     0.9663     0.9663     0.0000
 22 H      0.9321     1.0000     0.0679     0.9934     0.9934     0.0000
 23 H      0.9140     1.0000     0.0860     0.9735     0.9735     0.0000
 24 H      0.9203     1.0000     0.0797     0.9732     0.9732     0.0000
 25 H      0.9115     1.0000     0.0885     0.9798     0.9798    -0.0000
 26 H      0.9114     1.0000     0.0886     0.9746     0.9746    -0.0000
 27 H      0.9218     1.0000     0.0782     0.9774     0.9774     0.0000
 28 H      0.9163     1.0000     0.0837     0.9782     0.9782     0.0000
 29 H      0.9084     1.0000     0.0916     0.9772     0.9772     0.0000
 30 C      6.1458     6.0000    -0.1458     3.8773     3.8773    -0.0000
 31 C      6.1506     6.0000    -0.1506     3.8803     3.8803     0.0000
 32 C      6.1653     6.0000    -0.1653     3.8898     3.8898     0.0000
 33 C      6.1842     6.0000    -0.1842     3.8796     3.8796     0.0000
 34 C      6.1700     6.0000    -0.1700     3.9080     3.9080     0.0000
 35 H      0.9209     1.0000     0.0791     0.9756     0.9756    -0.0000
 36 H      0.9249     1.0000     0.0751     0.9780     0.9780    -0.0000
 37 H      0.9189     1.0000     0.0811     0.9747     0.9747     0.0000
 38 H      0.9102     1.0000     0.0898     0.9706     0.9706    -0.0000
 39 H      0.9494     1.0000     0.0506     0.9935     0.9935     0.0000
 40 H      0.9052     1.0000     0.0948     0.9800     0.9800    -0.0000
 41 H      0.9163     1.0000     0.0837     0.9732     0.9732    -0.0000
 42 H      0.9082     1.0000     0.0918     0.9735     0.9735     0.0000
 43 H      0.9110     1.0000     0.0890     0.9758     0.9758     0.0000
 44 H      0.9199     1.0000     0.0801     0.9769     0.9769     0.0000
 45 C      6.1750     6.0000    -0.1750     3.9286     3.9286     0.0000
 46 C      6.1629     6.0000    -0.1629     3.8867     3.8867     0.0000
 47 C      6.1357     6.0000    -0.1357     3.8763     3.8763    -0.0000
 48 C      6.2008     6.0000    -0.2008     3.9336     3.9336     0.0000
 49 C      6.1152     6.0000    -0.1152     3.8583     3.8583     0.0000
 50 H      0.9201     1.0000     0.0799     0.9877     0.9877     0.0000
 51 H      0.9186     1.0000     0.0814     0.9730     0.9730     0.0000
 52 H      0.9230     1.0000     0.0770     0.9817     0.9817     0.0000
 53 H      0.9193     1.0000     0.0807     0.9744     0.9744     0.0000
 54 H      0.9275     1.0000     0.0725     0.9756     0.9756     0.0000
 55 H      0.9231     1.0000     0.0769     0.9797     0.9797    -0.0000
 56 H      0.9121     1.0000     0.0879     0.9755     0.9755     0.0000
 57 H      0.9207     1.0000     0.0793     0.9783     0.9783     0.0000
 58 H      0.9239     1.0000     0.0761     0.9803     0.9803     0.0000
 59 H      0.9225     1.0000     0.0775     0.9833     0.9833     0.0000
 60 C      6.1820     6.0000    -0.1820     3.8599     3.8599     0.0000
 61 C      6.1929     6.0000    -0.1929     3.8858     3.8858     0.0000
 62 C      6.1487     6.0000    -0.1487     3.9142     3.9142     0.0000
 63 C      6.1500     6.0000    -0.1500     3.9236     3.9236    -0.0000
 64 C      6.1300     6.0000    -0.1300     3.8690     3.8690    -0.0000
 65 H      0.9199     1.0000     0.0801     0.9713     0.9713     0.0000
 66 H      0.9335     1.0000     0.0665     0.9832     0.9832     0.0000
 67 H      0.9169     1.0000     0.0831     0.9686     0.9686     0.0000
 68 H      0.9120     1.0000     0.0880     0.9764     0.9764     0.0000
 69 H      0.9222     1.0000     0.0778     0.9800     0.9800     0.0000
 70 H      0.9079     1.0000     0.0921     0.9725     0.9725     0.0000
 71 H      0.9246     1.0000     0.0754     0.9745     0.9745    -0.0000
 72 H      0.9143     1.0000     0.0857     0.9790     0.9790    -0.0000
 73 H      0.9104     1.0000     0.0896     0.9758     0.9758     0.0000
 74 H      0.9321     1.0000     0.0679     0.9813     0.9813     0.0000
 75 C      6.1861     6.0000    -0.1861     3.9250     3.9250     0.0000
 76 C      6.1541     6.0000    -0.1541     3.8946     3.8946     0.0000
 77 C      6.1540     6.0000    -0.1540     3.9036     3.9036    -0.0000
 78 C      6.1870     6.0000    -0.1870     3.8534     3.8534     0.0000
 79 C      6.1193     6.0000    -0.1193     3.8574     3.8574    -0.0000
 80 H      0.9170     1.0000     0.0830     0.9718     0.9718     0.0000
 81 H      0.9084     1.0000     0.0916     0.9771     0.9771     0.0000
 82 H      0.9213     1.0000     0.0787     0.9765     0.9765     0.0000
 83 H      0.9115     1.0000     0.0885     0.9791     0.9791     0.0000
 84 H      0.9168     1.0000     0.0832     0.9782     0.9782    -0.0000
 85 H      0.9227     1.0000     0.0773     0.9756     0.9756    -0.0000
 86 H      0.9326     1.0000     0.0674     0.9773     0.9773     0.0000
 87 H      0.9302     1.0000     0.0698     0.9805     0.9805     0.0000
 88 H      0.9053     1.0000     0.0947     0.9760     0.9760    -0.0000
 89 H      0.9355     1.0000     0.0645     0.9862     0.9862    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9629 B(  0-C ,  4-C ) :   0.9675 B(  0-C ,  5-H ) :   0.9953 
B(  0-C ,  6-H ) :   0.9979 B(  1-C ,  2-C ) :   0.9746 B(  1-C ,  7-H ) :   1.0056 
B(  1-C ,  8-H ) :   0.9921 B(  2-C ,  3-C ) :   0.9822 B(  2-C ,  9-H ) :   0.9962 
B(  2-C , 10-H ) :   0.9956 B(  3-C ,  4-C ) :   0.9889 B(  3-C , 11-H ) :   0.9944 
B(  3-C , 12-H ) :   0.9939 B(  4-C , 13-H ) :   0.9782 B(  4-C , 14-H ) :   0.9941 
B( 15-C , 16-C ) :   0.9493 B( 15-C , 19-C ) :   0.9469 B( 15-C , 20-H ) :   0.9994 
B( 15-C , 21-H ) :   0.9978 B( 16-C , 17-C ) :   0.9774 B( 16-C , 22-H ) :   0.9977 
B( 16-C , 23-H ) :   0.9875 B( 17-C , 18-C ) :   0.9731 B( 17-C , 24-H ) :   0.9913 
B( 17-C , 25-H ) :   0.9948 B( 18-C , 19-C ) :   0.9893 B( 18-C , 26-H ) :   0.9913 
B( 18-C , 27-H ) :   0.9943 B( 19-C , 28-H ) :   0.9927 B( 19-C , 29-H ) :   0.9821 
B( 30-C , 31-C ) :   0.9764 B( 30-C , 34-C ) :   0.9685 B( 30-C , 35-H ) :   0.9903 
B( 30-C , 36-H ) :   0.9878 B( 31-C , 32-C ) :   0.9546 B( 31-C , 37-H ) :   0.9908 
B( 31-C , 38-H ) :   0.9856 B( 32-C , 33-C ) :   0.9637 B( 32-C , 39-H ) :   1.0051 
B( 32-C , 40-H ) :   0.9893 B( 33-C , 34-C ) :   0.9749 B( 33-C , 41-H ) :   0.9921 
B( 33-C , 42-H ) :   0.9884 B( 34-C , 43-H ) :   0.9861 B( 34-C , 44-H ) :   0.9995 
B( 45-C , 46-C ) :   0.9844 B( 45-C , 49-C ) :   0.9656 B( 45-C , 50-H ) :   0.9936 
B( 45-C , 51-H ) :   0.9893 B( 46-C , 47-C ) :   0.9674 B( 46-C , 52-H ) :   0.9917 
B( 46-C , 53-H ) :   0.9805 B( 47-C , 48-C ) :   0.9740 B( 47-C , 54-H ) :   0.9925 
B( 47-C , 55-H ) :   0.9886 B( 48-C , 49-C ) :   0.9717 B( 48-C , 56-H ) :   0.9922 
B( 48-C , 57-H ) :   0.9919 B( 49-C , 58-H ) :   0.9947 B( 49-C , 59-H ) :   0.9890 
B( 60-C , 61-C ) :   0.9585 B( 60-C , 64-C ) :   0.9531 B( 60-C , 65-H ) :   0.9872 
B( 60-C , 66-H ) :   0.9997 B( 61-C , 62-C ) :   0.9758 B( 61-C , 67-H ) :   0.9960 
B( 61-C , 68-H ) :   0.9937 B( 62-C , 63-C ) :   0.9910 B( 62-C , 69-H ) :   0.9960 
B( 62-C , 70-H ) :   0.9871 B( 63-C , 64-C ) :   0.9621 B( 63-C , 71-H ) :   0.9984 
B( 63-C , 72-H ) :   0.9950 B( 64-C , 73-H ) :   0.9979 B( 64-C , 74-H ) :   1.0061 
B( 75-C , 76-C ) :   0.9783 B( 75-C , 79-C ) :   0.9682 B( 75-C , 80-H ) :   0.9947 
B( 75-C , 81-H ) :   0.9891 B( 76-C , 77-C ) :   0.9787 B( 76-C , 82-H ) :   0.9889 
B( 76-C , 83-H ) :   0.9914 B( 77-C , 78-C ) :   0.9655 B( 77-C , 84-H ) :   0.9906 
B( 77-C , 85-H ) :   0.9924 B( 78-C , 79-C ) :   0.9434 B( 78-C , 86-H ) :   0.9893 
B( 78-C , 87-H ) :   0.9981 B( 79-C , 88-H ) :   0.9820 B( 79-C , 89-H ) :   1.0040 


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

Total SCF time: 0 days 0 hours 3 min 55 sec 

Total time                  ....     235.382 sec
Sum of individual times     ....     231.435 sec  ( 98.3%)

Fock matrix formation       ....     217.458 sec  ( 92.4%)
  Split-RI-J                ....      20.177 sec  (  9.3% of F)
  Chain of spheres X        ....     196.380 sec  ( 90.3% of F)
Diagonalization             ....       2.087 sec  (  0.9%)
Density matrix formation    ....       0.335 sec  (  0.1%)
Population analysis         ....       0.536 sec  (  0.2%)
Initial guess               ....       2.056 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.663 sec  (  0.7%)
SOSCF solution              ....       1.925 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.3 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.973 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 (    1.717 sec)
  Aux angular momentum 1               ... done (    2.690 sec)
  Aux angular momentum 2               ... done (    2.810 sec)
  Aux angular momentum 3               ... done (    1.845 sec)
  Aux angular momentum 4               ... done (    0.792 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.415 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     0.855 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     6.570 sec

  Phase 2 completed in     8.153 sec
RI-Integral transformation completed in    18.577 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 =  1253.256 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.068690673 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                  ...    24143
Total number of batches                      ...      424
Average number of points per batch           ...       56
Average number of grid points per atom       ...      268

Memory available               ... 4107.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6385e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4975e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.8509e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.4757e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.0285e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   9.6004e-05 (   9.3 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                  ...   403767
Total number of batches                      ...     6353
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4486
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 :   -0.068396
   1 C :   -0.260264
   2 C :   -0.174849
   3 C :   -0.119477
   4 C :   -0.190676
   5 H :    0.074083
   6 H :    0.057899
   7 H :    0.089185
   8 H :    0.094640
   9 H :    0.085737
  10 H :    0.092772
  11 H :    0.067607
  12 H :    0.080187
  13 H :    0.107456
  14 H :    0.063156
  15 C :   -0.185591
  16 C :   -0.192338
  17 C :   -0.147327
  18 C :   -0.196931
  19 C :   -0.132601
  20 H :    0.067999
  21 H :    0.093950
  22 H :    0.071931
  23 H :    0.089810
  24 H :    0.083422
  25 H :    0.092512
  26 H :    0.092447
  27 H :    0.082068
  28 H :    0.087464
  29 H :    0.095395
  30 C :   -0.153849
  31 C :   -0.158463
  32 C :   -0.172564
  33 C :   -0.192075
  34 C :   -0.177924
  35 H :    0.083449
  36 H :    0.078344
  37 H :    0.085111
  38 H :    0.093887
  39 H :    0.053620
  40 H :    0.098740
  41 H :    0.087532
  42 H :    0.095816
  43 H :    0.092942
  44 H :    0.083919
  45 C :   -0.182643
  46 C :   -0.171109
  47 C :   -0.143259
  48 C :   -0.209145
  49 C :   -0.122066
  50 H :    0.083969
  51 H :    0.085221
  52 H :    0.081016
  53 H :    0.084479
  54 H :    0.076456
  55 H :    0.080977
  56 H :    0.091900
  57 H :    0.083013
  58 H :    0.080178
  59 H :    0.080540
  60 C :   -0.189612
  61 C :   -0.200811
  62 C :   -0.156557
  63 C :   -0.158157
  64 C :   -0.138092
  65 H :    0.084181
  66 H :    0.070655
  67 H :    0.087053
  68 H :    0.091910
  69 H :    0.081657
  70 H :    0.095772
  71 H :    0.079219
  72 H :    0.089464
  73 H :    0.093631
  74 H :    0.071915
  75 C :   -0.193883
  76 C :   -0.161856
  77 C :   -0.161176
  78 C :   -0.194836
  79 C :   -0.126802
  80 H :    0.086880
  81 H :    0.095321
  82 H :    0.082414
  83 H :    0.092336
  84 H :    0.087166
  85 H :    0.081154
  86 H :    0.071494
  87 H :    0.073391
  88 H :    0.098698
  89 H :    0.068189
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259370
   1 C :   -0.236183
   2 C :   -0.248221
   3 C :   -0.237891
   4 C :   -0.240528
   5 H :    0.121728
   6 H :    0.125970
   7 H :    0.119110
   8 H :    0.122118
   9 H :    0.113464
  10 H :    0.125727
  11 H :    0.115827
  12 H :    0.127079
  13 H :    0.124651
  14 H :    0.136426
  15 C :   -0.257129
  16 C :   -0.252197
  17 C :   -0.235039
  18 C :   -0.247036
  19 C :   -0.235819
  20 H :    0.115608
  21 H :    0.117890
  22 H :    0.126584
  23 H :    0.124899
  24 H :    0.131250
  25 H :    0.114868
  26 H :    0.119363
  27 H :    0.119175
  28 H :    0.129447
  29 H :    0.128217
  30 C :   -0.265353
  31 C :   -0.246274
  32 C :   -0.227972
  33 C :   -0.226833
  34 C :   -0.244115
  35 H :    0.123125
  36 H :    0.121441
  37 H :    0.131151
  38 H :    0.126978
  39 H :    0.115179
  40 H :    0.110666
  41 H :    0.115988
  42 H :    0.118875
  43 H :    0.120521
  44 H :    0.119325
  45 C :   -0.230746
  46 C :   -0.248274
  47 C :   -0.266469
  48 C :   -0.232326
  49 C :   -0.239603
  50 H :    0.103575
  51 H :    0.132861
  52 H :    0.119911
  53 H :    0.130981
  54 H :    0.128427
  55 H :    0.121020
  56 H :    0.119392
  57 H :    0.121413
  58 H :    0.123319
  59 H :    0.115290
  60 C :   -0.266380
  61 C :   -0.258090
  62 C :   -0.239162
  63 C :   -0.242654
  64 C :   -0.237993
  65 H :    0.126932
  66 H :    0.127728
  67 H :    0.133231
  68 H :    0.129809
  69 H :    0.123736
  70 H :    0.124261
  71 H :    0.124302
  72 H :    0.118555
  73 H :    0.109834
  74 H :    0.119167
  75 C :   -0.235590
  76 C :   -0.229788
  77 C :   -0.249806
  78 C :   -0.259315
  79 C :   -0.245138
  80 H :    0.123384
  81 H :    0.122765
  82 H :    0.124916
  83 H :    0.113976
  84 H :    0.122834
  85 H :    0.126022
  86 H :    0.124242
  87 H :    0.121050
  88 H :    0.119341
  89 H :    0.126371

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.755556  s :     2.755556
      pz      :     0.992237  p :     3.014224
      px      :     1.012171
      py      :     1.009816
      dz2     :     0.098375  d :     0.439491
      dxz     :     0.100569
      dyz     :     0.053415
      dx2y2   :     0.104649
      dxy     :     0.082484
      f0      :     0.004811  f :     0.050098
      f+1     :     0.009390
      f-1     :     0.006701
      f+2     :     0.007460
      f-2     :     0.006493
      f+3     :     0.005911
      f-3     :     0.009332
  1 C s       :     2.788751  s :     2.788751
      pz      :     0.992057  p :     3.000613
      px      :     0.981408
      py      :     1.027148
      dz2     :     0.089699  d :     0.405031
      dxz     :     0.100288
      dyz     :     0.070511
      dx2y2   :     0.038812
      dxy     :     0.105720
      f0      :     0.008552  f :     0.041788
      f+1     :     0.006900
      f-1     :     0.004175
      f+2     :     0.007325
      f-2     :     0.005939
      f+3     :     0.004616
      f-3     :     0.004281
  2 C s       :     2.778467  s :     2.778467
      pz      :     0.986664  p :     3.006279
      px      :     1.007166
      py      :     1.012449
      dz2     :     0.072656  d :     0.417957
      dxz     :     0.095194
      dyz     :     0.097031
      dx2y2   :     0.082889
      dxy     :     0.070188
      f0      :     0.007007  f :     0.045519
      f+1     :     0.008158
      f-1     :     0.005181
      f+2     :     0.007262
      f-2     :     0.005644
      f+3     :     0.004119
      f-3     :     0.008147
  3 C s       :     2.781072  s :     2.781072
      pz      :     0.984234  p :     2.999754
      px      :     1.009015
      py      :     1.006506
      dz2     :     0.080662  d :     0.412754
      dxz     :     0.110229
      dyz     :     0.062553
      dx2y2   :     0.084803
      dxy     :     0.074506
      f0      :     0.006288  f :     0.044311
      f+1     :     0.007813
      f-1     :     0.005363
      f+2     :     0.005296
      f-2     :     0.006801
      f+3     :     0.005287
      f-3     :     0.007462
  4 C s       :     2.782522  s :     2.782522
      pz      :     0.978812  p :     2.997306
      px      :     1.019384
      py      :     0.999110
      dz2     :     0.087380  d :     0.413759
      dxz     :     0.086643
      dyz     :     0.075337
      dx2y2   :     0.059915
      dxy     :     0.104484
      f0      :     0.006397  f :     0.046941
      f+1     :     0.009634
      f-1     :     0.004685
      f+2     :     0.008863
      f-2     :     0.005007
      f+3     :     0.007410
      f-3     :     0.004944
  5 H s       :     0.809580  s :     0.809580
      pz      :     0.033305  p :     0.068692
      px      :     0.015705
      py      :     0.019682
  6 H s       :     0.803517  s :     0.803517
      pz      :     0.015584  p :     0.070513
      px      :     0.017096
      py      :     0.037833
  7 H s       :     0.815996  s :     0.815996
      pz      :     0.014671  p :     0.064894
      px      :     0.025048
      py      :     0.025175
  8 H s       :     0.815904  s :     0.815904
      pz      :     0.015889  p :     0.061978
      px      :     0.022108
      py      :     0.023981
  9 H s       :     0.817229  s :     0.817229
      pz      :     0.028623  p :     0.069307
      px      :     0.016004
      py      :     0.024680
 10 H s       :     0.816121  s :     0.816121
      pz      :     0.014954  p :     0.058153
      px      :     0.012163
      py      :     0.031036
 11 H s       :     0.816227  s :     0.816227
      pz      :     0.024414  p :     0.067946
      px      :     0.023690
      py      :     0.019842
 12 H s       :     0.807801  s :     0.807801
      pz      :     0.013952  p :     0.065121
      px      :     0.015823
      py      :     0.035346
 13 H s       :     0.812635  s :     0.812635
      pz      :     0.013040  p :     0.062714
      px      :     0.020545
      py      :     0.029128
 14 H s       :     0.802495  s :     0.802495
      pz      :     0.021448  p :     0.061078
      px      :     0.014837
      py      :     0.024793
 15 C s       :     2.771144  s :     2.771144
      pz      :     1.017332  p :     3.010002
      px      :     0.998551
      py      :     0.994119
      dz2     :     0.049788  d :     0.430830
      dxz     :     0.096015
      dyz     :     0.099721
      dx2y2   :     0.105202
      dxy     :     0.080104
      f0      :     0.005713  f :     0.045154
      f+1     :     0.004762
      f-1     :     0.006698
      f+2     :     0.007087
      f-2     :     0.005432
      f+3     :     0.008691
      f-3     :     0.006771
 16 C s       :     2.783426  s :     2.783426
      pz      :     1.002772  p :     3.004465
      px      :     1.005245
      py      :     0.996448
      dz2     :     0.112284  d :     0.418513
      dxz     :     0.051294
      dyz     :     0.064582
      dx2y2   :     0.075568
      dxy     :     0.114785
      f0      :     0.004790  f :     0.045793
      f+1     :     0.005038
      f-1     :     0.006100
      f+2     :     0.008265
      f-2     :     0.007185
      f+3     :     0.007375
      f-3     :     0.007039
 17 C s       :     2.783434  s :     2.783434
      pz      :     0.995213  p :     2.996159
      px      :     1.000042
      py      :     1.000904
      dz2     :     0.067026  d :     0.410302
      dxz     :     0.106171
      dyz     :     0.080387
      dx2y2   :     0.092694
      dxy     :     0.064024
      f0      :     0.006320  f :     0.045145
      f+1     :     0.007394
      f-1     :     0.005568
      f+2     :     0.007177
      f-2     :     0.005954
      f+3     :     0.006560
      f-3     :     0.006171
 18 C s       :     2.774552  s :     2.774552
      pz      :     1.008462  p :     3.005669
      px      :     1.004571
      py      :     0.992636
      dz2     :     0.091462  d :     0.422497
      dxz     :     0.042743
      dyz     :     0.102523
      dx2y2   :     0.112861
      dxy     :     0.072908
      f0      :     0.004496  f :     0.044318
      f+1     :     0.005339
      f-1     :     0.007340
      f+2     :     0.004874
      f-2     :     0.007964
      f+3     :     0.006896
      f-3     :     0.007409
 19 C s       :     2.788167  s :     2.788167
      pz      :     0.999370  p :     2.997665
      px      :     1.000648
      py      :     0.997646
      dz2     :     0.056704  d :     0.405407
      dxz     :     0.074622
      dyz     :     0.099469
      dx2y2   :     0.080522
      dxy     :     0.094090
      f0      :     0.003774  f :     0.044581
      f+1     :     0.007272
      f-1     :     0.004800
      f+2     :     0.005562
      f-2     :     0.007248
      f+3     :     0.007016
      f-3     :     0.008909
 20 H s       :     0.814804  s :     0.814804
      pz      :     0.021326  p :     0.069588
      px      :     0.032300
      py      :     0.015962
 21 H s       :     0.815193  s :     0.815193
      pz      :     0.023678  p :     0.066917
      px      :     0.016492
      py      :     0.026747
 22 H s       :     0.812011  s :     0.812011
      pz      :     0.035191  p :     0.061405
      px      :     0.013257
      py      :     0.012957
 23 H s       :     0.814006  s :     0.814006
      pz      :     0.012764  p :     0.061095
      px      :     0.024473
      py      :     0.023857
 24 H s       :     0.811706  s :     0.811706
      pz      :     0.023549  p :     0.057044
      px      :     0.022387
      py      :     0.011108
 25 H s       :     0.815331  s :     0.815331
      pz      :     0.020635  p :     0.069802
      px      :     0.015470
      py      :     0.033697
 26 H s       :     0.815277  s :     0.815277
      pz      :     0.014317  p :     0.065360
      px      :     0.036286
      py      :     0.014757
 27 H s       :     0.811566  s :     0.811566
      pz      :     0.032698  p :     0.069260
      px      :     0.017486
      py      :     0.019076
 28 H s       :     0.809444  s :     0.809444
      pz      :     0.022388  p :     0.061109
      px      :     0.017308
      py      :     0.021412
 29 H s       :     0.810737  s :     0.810737
      pz      :     0.029660  p :     0.061046
      px      :     0.015397
      py      :     0.015990
 30 C s       :     2.764911  s :     2.764911
      pz      :     1.008736  p :     3.011157
      px      :     0.998690
      py      :     1.003732
      dz2     :     0.120049  d :     0.441076
      dxz     :     0.040582
      dyz     :     0.079880
      dx2y2   :     0.102046
      dxy     :     0.098519
      f0      :     0.004972  f :     0.048208
      f+1     :     0.004661
      f-1     :     0.006943
      f+2     :     0.008015
      f-2     :     0.008373
      f+3     :     0.007244
      f-3     :     0.008000
 31 C s       :     2.788244  s :     2.788244
      pz      :     1.000202  p :     2.988268
      px      :     0.994983
      py      :     0.993084
      dz2     :     0.050521  d :     0.424469
      dxz     :     0.090232
      dyz     :     0.101767
      dx2y2   :     0.081122
      dxy     :     0.100827
      f0      :     0.003655  f :     0.045294
      f+1     :     0.008401
      f-1     :     0.005773
      f+2     :     0.004314
      f-2     :     0.006571
      f+3     :     0.009425
      f-3     :     0.007155
 32 C s       :     2.784693  s :     2.784693
      pz      :     1.033462  p :     3.016987
      px      :     0.999040
      py      :     0.984484
      dz2     :     0.057788  d :     0.385469
      dxz     :     0.092298
      dyz     :     0.057073
      dx2y2   :     0.094959
      dxy     :     0.083350
      f0      :     0.004432  f :     0.040823
      f+1     :     0.004431
      f-1     :     0.004446
      f+2     :     0.006791
      f-2     :     0.005011
      f+3     :     0.008463
      f-3     :     0.007249
 33 C s       :     2.798887  s :     2.798887
      pz      :     1.017027  p :     3.002038
      px      :     0.998201
      py      :     0.986810
      dz2     :     0.065174  d :     0.385590
      dxz     :     0.065507
      dyz     :     0.076883
      dx2y2   :     0.085092
      dxy     :     0.092935
      f0      :     0.004772  f :     0.040318
      f+1     :     0.004634
      f-1     :     0.004018
      f+2     :     0.005413
      f-2     :     0.006703
      f+3     :     0.006822
      f-3     :     0.007956
 34 C s       :     2.773897  s :     2.773897
      pz      :     1.012182  p :     3.005728
      px      :     0.993462
      py      :     1.000084
      dz2     :     0.053250  d :     0.419376
      dxz     :     0.101604
      dyz     :     0.088860
      dx2y2   :     0.099124
      dxy     :     0.076537
      f0      :     0.003856  f :     0.045114
      f+1     :     0.007581
      f-1     :     0.006365
      f+2     :     0.006538
      f-2     :     0.004790
      f+3     :     0.008049
      f-3     :     0.007936
 35 H s       :     0.812336  s :     0.812336
      pz      :     0.014413  p :     0.064538
      px      :     0.033209
      py      :     0.016917
 36 H s       :     0.813101  s :     0.813101
      pz      :     0.036919  p :     0.065458
      px      :     0.015094
      py      :     0.013445
 37 H s       :     0.813380  s :     0.813380
      pz      :     0.021783  p :     0.055469
      px      :     0.013911
      py      :     0.019774
 38 H s       :     0.813586  s :     0.813586
      pz      :     0.024782  p :     0.059436
      px      :     0.017549
      py      :     0.017105
 39 H s       :     0.816256  s :     0.816256
      pz      :     0.024465  p :     0.068565
      px      :     0.029686
      py      :     0.014413
 40 H s       :     0.818572  s :     0.818572
      pz      :     0.035728  p :     0.070763
      px      :     0.018475
      py      :     0.016560
 41 H s       :     0.818734  s :     0.818734
      pz      :     0.022392  p :     0.065278
      px      :     0.020381
      py      :     0.022505
 42 H s       :     0.818265  s :     0.818265
      pz      :     0.033732  p :     0.062860
      px      :     0.013069
      py      :     0.016059
 43 H s       :     0.815560  s :     0.815560
      pz      :     0.022985  p :     0.063919
      px      :     0.014929
      py      :     0.026005
 44 H s       :     0.812434  s :     0.812434
      pz      :     0.029839  p :     0.068241
      px      :     0.023258
      py      :     0.015144
 45 C s       :     2.765626  s :     2.765626
      pz      :     0.994630  p :     2.997802
      px      :     0.991644
      py      :     1.011528
      dz2     :     0.091148  d :     0.419465
      dxz     :     0.062483
      dyz     :     0.101082
      dx2y2   :     0.095743
      dxy     :     0.069009
      f0      :     0.007170  f :     0.047852
      f+1     :     0.006206
      f-1     :     0.008588
      f+2     :     0.005726
      f-2     :     0.008538
      f+3     :     0.007701
      f-3     :     0.003924
 46 C s       :     2.776675  s :     2.776675
      pz      :     0.987798  p :     2.984213
      px      :     0.985659
      py      :     1.010756
      dz2     :     0.087081  d :     0.439151
      dxz     :     0.060867
      dyz     :     0.115722
      dx2y2   :     0.093601
      dxy     :     0.081878
      f0      :     0.006907  f :     0.048236
      f+1     :     0.005868
      f-1     :     0.008592
      f+2     :     0.006638
      f-2     :     0.007304
      f+3     :     0.007570
      f-3     :     0.005357
 47 C s       :     2.759602  s :     2.759602
      pz      :     0.987514  p :     2.997797
      px      :     0.999476
      py      :     1.010807
      dz2     :     0.071337  d :     0.458149
      dxz     :     0.105568
      dyz     :     0.115748
      dx2y2   :     0.091560
      dxy     :     0.073936
      f0      :     0.010834  f :     0.050921
      f+1     :     0.003207
      f-1     :     0.009017
      f+2     :     0.008310
      f-2     :     0.006093
      f+3     :     0.008064
      f-3     :     0.005396
 48 C s       :     2.777733  s :     2.777733
      pz      :     0.997688  p :     2.997168
      px      :     1.010896
      py      :     0.988583
      dz2     :     0.106548  d :     0.411995
      dxz     :     0.061842
      dyz     :     0.095044
      dx2y2   :     0.047299
      dxy     :     0.101262
      f0      :     0.006999  f :     0.045430
      f+1     :     0.007779
      f-1     :     0.008562
      f+2     :     0.008431
      f-2     :     0.005602
      f+3     :     0.003366
      f-3     :     0.004691
 49 C s       :     2.761370  s :     2.761370
      pz      :     0.997531  p :     3.007118
      px      :     1.013740
      py      :     0.995847
      dz2     :     0.068142  d :     0.423292
      dxz     :     0.089219
      dyz     :     0.102100
      dx2y2   :     0.094690
      dxy     :     0.069141
      f0      :     0.006487  f :     0.047823
      f+1     :     0.003550
      f-1     :     0.011312
      f+2     :     0.007121
      f-2     :     0.005621
      f+3     :     0.007364
      f-3     :     0.006366
 50 H s       :     0.814891  s :     0.814891
      pz      :     0.024430  p :     0.081534
      px      :     0.025366
      py      :     0.031738
 51 H s       :     0.811498  s :     0.811498
      pz      :     0.011424  p :     0.055641
      px      :     0.032802
      py      :     0.011414
 52 H s       :     0.812295  s :     0.812295
      pz      :     0.025618  p :     0.067793
      px      :     0.020892
      py      :     0.021284
 53 H s       :     0.817029  s :     0.817029
      pz      :     0.010020  p :     0.051989
      px      :     0.030665
      py      :     0.011304
 54 H s       :     0.810315  s :     0.810315
      pz      :     0.018620  p :     0.061258
      px      :     0.029207
      py      :     0.013431
 55 H s       :     0.812828  s :     0.812828
      pz      :     0.021357  p :     0.066152
      px      :     0.027392
      py      :     0.017403
 56 H s       :     0.815523  s :     0.815523
      pz      :     0.014156  p :     0.065085
      px      :     0.024347
      py      :     0.026581
 57 H s       :     0.817344  s :     0.817344
      pz      :     0.013032  p :     0.061244
      px      :     0.031578
      py      :     0.016633
 58 H s       :     0.808818  s :     0.808818
      pz      :     0.017582  p :     0.067863
      px      :     0.033593
      py      :     0.016688
 59 H s       :     0.813934  s :     0.813934
      pz      :     0.027875  p :     0.070776
      px      :     0.026461
      py      :     0.016440
 60 C s       :     2.761086  s :     2.761086
      pz      :     0.999603  p :     3.004394
      px      :     1.002590
      py      :     1.002202
      dz2     :     0.065250  d :     0.449120
      dxz     :     0.079914
      dyz     :     0.108608
      dx2y2   :     0.089846
      dxy     :     0.105502
      f0      :     0.004272  f :     0.051780
      f+1     :     0.009132
      f-1     :     0.006373
      f+2     :     0.005157
      f-2     :     0.007721
      f+3     :     0.008569
      f-3     :     0.010556
 61 C s       :     2.784313  s :     2.784313
      pz      :     0.991168  p :     2.991559
      px      :     0.990104
      py      :     1.010287
      dz2     :     0.102144  d :     0.434649
      dxz     :     0.043796
      dyz     :     0.075436
      dx2y2   :     0.123124
      dxy     :     0.090148
      f0      :     0.007317  f :     0.047569
      f+1     :     0.002266
      f-1     :     0.004749
      f+2     :     0.007484
      f-2     :     0.008378
      f+3     :     0.008231
      f-3     :     0.009144
 62 C s       :     2.780154  s :     2.780154
      pz      :     1.013552  p :     2.998013
      px      :     0.998299
      py      :     0.986161
      dz2     :     0.042341  d :     0.415637
      dxz     :     0.085729
      dyz     :     0.098336
      dx2y2   :     0.088394
      dxy     :     0.100837
      f0      :     0.003787  f :     0.045357
      f+1     :     0.007171
      f-1     :     0.005080
      f+2     :     0.005175
      f-2     :     0.005767
      f+3     :     0.009392
      f-3     :     0.008987
 63 C s       :     2.762200  s :     2.762200
      pz      :     1.015552  p :     3.000092
      px      :     0.992445
      py      :     0.992095
      dz2     :     0.052956  d :     0.432403
      dxz     :     0.085258
      dyz     :     0.087858
      dx2y2   :     0.109686
      dxy     :     0.096645
      f0      :     0.004483  f :     0.047958
      f+1     :     0.004380
      f-1     :     0.005760
      f+2     :     0.008433
      f-2     :     0.005807
      f+3     :     0.011206
      f-3     :     0.007888
 64 C s       :     2.748889  s :     2.748889
      pz      :     1.014717  p :     3.008851
      px      :     1.000730
      py      :     0.993404
      dz2     :     0.085227  d :     0.431257
      dxz     :     0.059836
      dyz     :     0.081188
      dx2y2   :     0.096078
      dxy     :     0.108927
      f0      :     0.006160  f :     0.048997
      f+1     :     0.005228
      f-1     :     0.006137
      f+2     :     0.007205
      f-2     :     0.006314
      f+3     :     0.008835
      f-3     :     0.009117
 65 H s       :     0.812346  s :     0.812346
      pz      :     0.021557  p :     0.060722
      px      :     0.018099
      py      :     0.021067
 66 H s       :     0.807056  s :     0.807056
      pz      :     0.030810  p :     0.065216
      px      :     0.016547
      py      :     0.017859
 67 H s       :     0.811246  s :     0.811246
      pz      :     0.033377  p :     0.055522
      px      :     0.010979
      py      :     0.011166
 68 H s       :     0.813412  s :     0.813412
      pz      :     0.014128  p :     0.056779
      px      :     0.031510
      py      :     0.011141
 69 H s       :     0.809969  s :     0.809969
      pz      :     0.024808  p :     0.066294
      px      :     0.016869
      py      :     0.024617
 70 H s       :     0.816707  s :     0.816707
      pz      :     0.023270  p :     0.059032
      px      :     0.018482
      py      :     0.017280
 71 H s       :     0.811999  s :     0.811999
      pz      :     0.022879  p :     0.063700
      px      :     0.025620
      py      :     0.015200
 72 H s       :     0.812553  s :     0.812553
      pz      :     0.032739  p :     0.068893
      px      :     0.016661
      py      :     0.019493
 73 H s       :     0.814947  s :     0.814947
      pz      :     0.022060  p :     0.075219
      px      :     0.030730
      py      :     0.022429
 74 H s       :     0.808703  s :     0.808703
      pz      :     0.035394  p :     0.072130
      px      :     0.017706
      py      :     0.019031
 75 C s       :     2.787540  s :     2.787540
      pz      :     1.001056  p :     3.000522
      px      :     1.006271
      py      :     0.993195
      dz2     :     0.085704  d :     0.404206
      dxz     :     0.058993
      dyz     :     0.096203
      dx2y2   :     0.087333
      dxy     :     0.075972
      f0      :     0.004958  f :     0.043323
      f+1     :     0.005337
      f-1     :     0.008008
      f+2     :     0.004690
      f-2     :     0.008323
      f+3     :     0.005435
      f-3     :     0.006572
 76 C s       :     2.788393  s :     2.788393
      pz      :     1.002522  p :     3.000265
      px      :     1.008496
      py      :     0.989247
      dz2     :     0.075778  d :     0.398538
      dxz     :     0.088599
      dyz     :     0.082894
      dx2y2   :     0.051181
      dxy     :     0.100086
      f0      :     0.006399  f :     0.042592
      f+1     :     0.005364
      f-1     :     0.007521
      f+2     :     0.006177
      f-2     :     0.005819
      f+3     :     0.005805
      f-3     :     0.005508
 77 C s       :     2.774379  s :     2.774379
      pz      :     0.994479  p :     3.003005
      px      :     0.998842
      py      :     1.009684
      dz2     :     0.084920  d :     0.424964
      dxz     :     0.061024
      dyz     :     0.114812
      dx2y2   :     0.103482
      dxy     :     0.060725
      f0      :     0.006282  f :     0.047458
      f+1     :     0.006358
      f-1     :     0.008301
      f+2     :     0.005976
      f-2     :     0.007279
      f+3     :     0.007403
      f-3     :     0.005859
 78 C s       :     2.780116  s :     2.780116
      pz      :     0.984104  p :     2.991822
      px      :     1.003100
      py      :     1.004618
      dz2     :     0.096653  d :     0.439670
      dxz     :     0.085923
      dyz     :     0.080223
      dx2y2   :     0.072583
      dxy     :     0.104288
      f0      :     0.005506  f :     0.047707
      f+1     :     0.007063
      f-1     :     0.007193
      f+2     :     0.008692
      f-2     :     0.005188
      f+3     :     0.004689
      f-3     :     0.009376
 79 C s       :     2.770952  s :     2.770952
      pz      :     1.005473  p :     3.012892
      px      :     1.009017
      py      :     0.998402
      dz2     :     0.085112  d :     0.415484
      dxz     :     0.083019
      dyz     :     0.096158
      dx2y2   :     0.055228
      dxy     :     0.095968
      f0      :     0.009275  f :     0.045810
      f+1     :     0.004590
      f-1     :     0.006384
      f+2     :     0.007147
      f-2     :     0.008186
      f+3     :     0.004913
      f-3     :     0.005315
 80 H s       :     0.812687  s :     0.812687
      pz      :     0.029413  p :     0.063929
      px      :     0.017818
      py      :     0.016699
 81 H s       :     0.815974  s :     0.815974
      pz      :     0.013548  p :     0.061261
      px      :     0.033922
      py      :     0.013791
 82 H s       :     0.814760  s :     0.814760
      pz      :     0.014301  p :     0.060324
      px      :     0.021871
      py      :     0.024152
 83 H s       :     0.817518  s :     0.817518
      pz      :     0.027581  p :     0.068507
      px      :     0.023327
      py      :     0.017599
 84 H s       :     0.810156  s :     0.810156
      pz      :     0.029083  p :     0.067010
      px      :     0.014703
      py      :     0.023224
 85 H s       :     0.812723  s :     0.812723
      pz      :     0.013932  p :     0.061255
      px      :     0.033940
      py      :     0.013384
 86 H s       :     0.820459  s :     0.820459
      pz      :     0.028290  p :     0.055299
      px      :     0.015606
      py      :     0.011402
 87 H s       :     0.814288  s :     0.814288
      pz      :     0.014201  p :     0.064662
      px      :     0.028242
      py      :     0.022219
 88 H s       :     0.814733  s :     0.814733
      pz      :     0.017530  p :     0.065926
      px      :     0.029318
      py      :     0.019078
 89 H s       :     0.804154  s :     0.804154
      pz      :     0.017891  p :     0.069475
      px      :     0.024504
      py      :     0.027080


                      *****************************
                      * 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      6.0684     6.0000    -0.0684     3.9463     3.6329     0.3134
  1 C      6.2603     6.0000    -0.2603     4.0443     3.7085     0.3358
  2 C      6.1748     6.0000    -0.1748     4.0306     3.7068     0.3238
  3 C      6.1195     6.0000    -0.1195     4.0103     3.6849     0.3253
  4 C      6.1907     6.0000    -0.1907     4.0361     3.7013     0.3347
  5 H      0.9259     1.0000     0.0741     0.9827     0.9304     0.0523
  6 H      0.9421     1.0000     0.0579     1.0100     0.9581     0.0519
  7 H      0.9108     1.0000     0.0892     0.9800     0.9255     0.0545
  8 H      0.9054     1.0000     0.0946     0.9854     0.9308     0.0546
  9 H      0.9143     1.0000     0.0857     0.9852     0.9345     0.0507
 10 H      0.9072     1.0000     0.0928     0.9850     0.9307     0.0543
 11 H      0.9324     1.0000     0.0676     0.9945     0.9414     0.0531
 12 H      0.9198     1.0000     0.0802     0.9837     0.9307     0.0530
 13 H      0.8925     1.0000     0.1075     0.9765     0.9252     0.0513
 14 H      0.9368     1.0000     0.0632     0.9989     0.9440     0.0549
 15 C      6.1856     6.0000    -0.1856     3.9559     3.6304     0.3255
 16 C      6.1923     6.0000    -0.1923     3.9919     3.6634     0.3285
 17 C      6.1473     6.0000    -0.1473     4.0133     3.6920     0.3213
 18 C      6.1969     6.0000    -0.1969     4.0295     3.7076     0.3218
 19 C      6.1326     6.0000    -0.1326     3.9906     3.6684     0.3222
 20 H      0.9320     1.0000     0.0680     0.9922     0.9390     0.0532
 21 H      0.9061     1.0000     0.0939     0.9756     0.9238     0.0517
 22 H      0.9281     1.0000     0.0719     1.0026     0.9488     0.0538
 23 H      0.9102     1.0000     0.0898     0.9829     0.9293     0.0536
 24 H      0.9166     1.0000     0.0834     0.9829     0.9280     0.0548
 25 H      0.9075     1.0000     0.0925     0.9887     0.9399     0.0488
 26 H      0.9076     1.0000     0.0924     0.9839     0.9323     0.0516
 27 H      0.9179     1.0000     0.0821     0.9870     0.9361     0.0510
 28 H      0.9125     1.0000     0.0875     0.9875     0.9347     0.0528
 29 H      0.9046     1.0000     0.0954     0.9861     0.9338     0.0523
 30 C      6.1538     6.0000    -0.1538     3.9870     3.6680     0.3190
 31 C      6.1585     6.0000    -0.1585     3.9905     3.6633     0.3271
 32 C      6.1726     6.0000    -0.1726     3.9999     3.6725     0.3273
 33 C      6.1921     6.0000    -0.1921     3.9923     3.6605     0.3318
 34 C      6.1779     6.0000    -0.1779     4.0181     3.6966     0.3215
 35 H      0.9166     1.0000     0.0834     0.9849     0.9335     0.0514
 36 H      0.9217     1.0000     0.0783     0.9889     0.9351     0.0538
 37 H      0.9149     1.0000     0.0851     0.9842     0.9280     0.0562
 38 H      0.9061     1.0000     0.0939     0.9798     0.9268     0.0530
 39 H      0.9464     1.0000     0.0536     1.0052     0.9497     0.0555
 40 H      0.9013     1.0000     0.0987     0.9887     0.9395     0.0492
 41 H      0.9125     1.0000     0.0875     0.9829     0.9302     0.0527
 42 H      0.9042     1.0000     0.0958     0.9826     0.9308     0.0519
 43 H      0.9071     1.0000     0.0929     0.9849     0.9334     0.0514
 44 H      0.9161     1.0000     0.0839     0.9864     0.9355     0.0509
 45 C      6.1826     6.0000    -0.1826     4.0363     3.7179     0.3184
 46 C      6.1711     6.0000    -0.1711     3.9972     3.6735     0.3237
 47 C      6.1433     6.0000    -0.1433     3.9830     3.6700     0.3130
 48 C      6.2091     6.0000    -0.2091     4.0447     3.7200     0.3247
 49 C      6.1221     6.0000    -0.1221     3.9638     3.6512     0.3126
 50 H      0.9160     1.0000     0.0840     0.9966     0.9503     0.0463
 51 H      0.9148     1.0000     0.0852     0.9826     0.9283     0.0543
 52 H      0.9190     1.0000     0.0810     0.9910     0.9401     0.0509
 53 H      0.9155     1.0000     0.0845     0.9841     0.9278     0.0563
 54 H      0.9235     1.0000     0.0765     0.9855     0.9325     0.0530
 55 H      0.9190     1.0000     0.0810     0.9891     0.9383     0.0508
 56 H      0.9081     1.0000     0.0919     0.9845     0.9337     0.0508
 57 H      0.9170     1.0000     0.0830     0.9880     0.9345     0.0535
 58 H      0.9198     1.0000     0.0802     0.9898     0.9394     0.0505
 59 H      0.9195     1.0000     0.0805     0.9945     0.9427     0.0518
 60 C      6.1896     6.0000    -0.1896     3.9717     3.6500     0.3217
 61 C      6.2008     6.0000    -0.2008     3.9987     3.6695     0.3293
 62 C      6.1566     6.0000    -0.1566     4.0215     3.6996     0.3219
 63 C      6.1582     6.0000    -0.1582     4.0308     3.7148     0.3160
 64 C      6.1381     6.0000    -0.1381     3.9776     3.6659     0.3118
 65 H      0.9158     1.0000     0.0842     0.9806     0.9274     0.0532
 66 H      0.9293     1.0000     0.0707     0.9927     0.9405     0.0522
 67 H      0.9129     1.0000     0.0871     0.9781     0.9218     0.0563
 68 H      0.9081     1.0000     0.0919     0.9855     0.9307     0.0548
 69 H      0.9183     1.0000     0.0817     0.9894     0.9372     0.0522
 70 H      0.9042     1.0000     0.0958     0.9817     0.9288     0.0530
 71 H      0.9208     1.0000     0.0792     0.9842     0.9319     0.0523
 72 H      0.9105     1.0000     0.0895     0.9883     0.9381     0.0502
 73 H      0.9064     1.0000     0.0936     0.9847     0.9374     0.0473
 74 H      0.9281     1.0000     0.0719     0.9911     0.9409     0.0502
 75 C      6.1939     6.0000    -0.1939     4.0347     3.7108     0.3238
 76 C      6.1619     6.0000    -0.1619     4.0032     3.6805     0.3227
 77 C      6.1612     6.0000    -0.1612     4.0098     3.6928     0.3170
 78 C      6.1948     6.0000    -0.1948     3.9662     3.6372     0.3290
 79 C      6.1268     6.0000    -0.1268     3.9655     3.6467     0.3188
 80 H      0.9131     1.0000     0.0869     0.9812     0.9290     0.0522
 81 H      0.9047     1.0000     0.0953     0.9864     0.9341     0.0523
 82 H      0.9176     1.0000     0.0824     0.9862     0.9326     0.0536
 83 H      0.9077     1.0000     0.0923     0.9882     0.9383     0.0499
 84 H      0.9128     1.0000     0.0872     0.9874     0.9368     0.0506
 85 H      0.9188     1.0000     0.0812     0.9852     0.9324     0.0528
 86 H      0.9285     1.0000     0.0715     0.9873     0.9310     0.0563
 87 H      0.9266     1.0000     0.0734     0.9910     0.9366     0.0544
 88 H      0.9013     1.0000     0.0987     0.9849     0.9346     0.0502
 89 H      0.9318     1.0000     0.0682     0.9964     0.9435     0.0529

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8987 B(  0-C ,  4-C ) :   0.9066 B(  0-C ,  5-H ) :   0.9537 
B(  0-C ,  6-H ) :   0.9568 B(  1-C ,  2-C ) :   0.9099 B(  1-C ,  7-H ) :   0.9617 
B(  1-C ,  8-H ) :   0.9478 B(  2-C ,  3-C ) :   0.9194 B(  2-C ,  9-H ) :   0.9559 
B(  2-C , 10-H ) :   0.9520 B(  3-C ,  4-C ) :   0.9198 B(  3-C , 11-H ) :   0.9527 
B(  3-C , 12-H ) :   0.9513 B(  4-C , 13-H ) :   0.9365 B(  4-C , 14-H ) :   0.9494 
B( 15-C , 16-C ) :   0.8868 B( 15-C , 19-C ) :   0.8834 B( 15-C , 20-H ) :   0.9576 
B( 15-C , 21-H ) :   0.9561 B( 16-C , 17-C ) :   0.9137 B( 16-C , 22-H ) :   0.9543 
B( 16-C , 23-H ) :   0.9444 B( 17-C , 18-C ) :   0.9087 B( 17-C , 24-H ) :   0.9473 
B( 17-C , 25-H ) :   0.9563 B( 18-C , 19-C ) :   0.9264 B( 18-C , 26-H ) :   0.9504 
B( 18-C , 27-H ) :   0.9542 B( 19-C , 28-H ) :   0.9507 B( 19-C , 29-H ) :   0.9405 
B( 30-C , 31-C ) :   0.9144 B( 30-C , 34-C ) :   0.9072 B( 30-C , 35-H ) :   0.9497 
B( 30-C , 36-H ) :   0.9461 B( 31-C , 32-C ) :   0.8908 B( 31-C , 37-H ) :   0.9455 
B( 31-C , 38-H ) :   0.9434 B( 32-C , 33-C ) :   0.8964 B( 32-C , 39-H ) :   0.9622 
B( 32-C , 40-H ) :   0.9502 B( 33-C , 34-C ) :   0.9092 B( 33-C , 41-H ) :   0.9503 
B( 33-C , 42-H ) :   0.9471 B( 34-C , 43-H ) :   0.9454 B( 34-C , 44-H ) :   0.9594 
B( 45-C , 46-C ) :   0.9191 B( 45-C , 49-C ) :   0.9040 B( 45-C , 50-H ) :   0.9577 
B( 45-C , 51-H ) :   0.9460 B( 46-C , 47-C ) :   0.9080 B( 46-C , 52-H ) :   0.9516 
B( 46-C , 53-H ) :   0.9358 B( 47-C , 48-C ) :   0.9117 B( 47-C , 54-H ) :   0.9508 
B( 47-C , 55-H ) :   0.9488 B( 48-C , 49-C ) :   0.9079 B( 48-C , 56-H ) :   0.9517 
B( 48-C , 57-H ) :   0.9496 B( 49-C , 58-H ) :   0.9548 B( 49-C , 59-H ) :   0.9498 
B( 60-C , 61-C ) :   0.8988 B( 60-C , 64-C ) :   0.8909 B( 60-C , 65-H ) :   0.9444 
B( 60-C , 66-H ) :   0.9576 B( 61-C , 62-C ) :   0.9118 B( 61-C , 67-H ) :   0.9502 
B( 61-C , 68-H ) :   0.9494 B( 62-C , 63-C ) :   0.9279 B( 62-C , 69-H ) :   0.9543 
B( 62-C , 70-H ) :   0.9448 B( 63-C , 64-C ) :   0.9007 B( 63-C , 71-H ) :   0.9569 
B( 63-C , 72-H ) :   0.9554 B( 64-C , 73-H ) :   0.9604 B( 64-C , 74-H ) :   0.9665 
B( 75-C , 76-C ) :   0.9131 B( 75-C , 79-C ) :   0.9063 B( 75-C , 80-H ) :   0.9529 
B( 75-C , 81-H ) :   0.9476 B( 76-C , 77-C ) :   0.9151 B( 76-C , 82-H ) :   0.9463 
B( 76-C , 83-H ) :   0.9520 B( 77-C , 78-C ) :   0.9036 B( 77-C , 84-H ) :   0.9506 
B( 77-C , 85-H ) :   0.9504 B( 78-C , 79-C ) :   0.8800 B( 78-C , 86-H ) :   0.9443 
B( 78-C , 87-H ) :   0.9551 B( 79-C , 88-H ) :   0.9421 B( 79-C , 89-H ) :   0.9619 



                *******************************************
                * 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 :   -0.132375
   1 C :   -0.299676
   2 C :   -0.223789
   3 C :   -0.178862
   4 C :   -0.244984
   5 H :    0.096354
   6 H :    0.089599
   7 H :    0.115399
   8 H :    0.121719
   9 H :    0.111159
  10 H :    0.116629
  11 H :    0.094739
  12 H :    0.105982
  13 H :    0.128003
  14 H :    0.095267
  15 C :   -0.237367
  16 C :   -0.242351
  17 C :   -0.194974
  18 C :   -0.242759
  19 C :   -0.182702
  20 H :    0.095342
  21 H :    0.120846
  22 H :    0.103182
  23 H :    0.113545
  24 H :    0.105650
  25 H :    0.113738
  26 H :    0.117074
  27 H :    0.106928
  28 H :    0.109505
  29 H :    0.117316
  30 C :   -0.211100
  31 C :   -0.195909
  32 C :   -0.229899
  33 C :   -0.233786
  34 C :   -0.223769
  35 H :    0.108096
  36 H :    0.104661
  37 H :    0.108725
  38 H :    0.113143
  39 H :    0.087636
  40 H :    0.119183
  41 H :    0.111094
  42 H :    0.116764
  43 H :    0.116682
  44 H :    0.108698
  45 C :   -0.224406
  46 C :   -0.215997
  47 C :   -0.197844
  48 C :   -0.247937
  49 C :   -0.182567
  50 H :    0.108166
  51 H :    0.107341
  52 H :    0.107121
  53 H :    0.107035
  54 H :    0.101179
  55 H :    0.106911
  56 H :    0.114813
  57 H :    0.106415
  58 H :    0.105089
  59 H :    0.104518
  60 C :   -0.246902
  61 C :   -0.236557
  62 C :   -0.210435
  63 C :   -0.210897
  64 C :   -0.198432
  65 H :    0.109623
  66 H :    0.104330
  67 H :    0.109794
  68 H :    0.116161
  69 H :    0.108095
  70 H :    0.117796
  71 H :    0.105003
  72 H :    0.114444
  73 H :    0.120020
  74 H :    0.100522
  75 C :   -0.238840
  76 C :   -0.211465
  77 C :   -0.208091
  78 C :   -0.249958
  79 C :   -0.184146
  80 H :    0.111445
  81 H :    0.117395
  82 H :    0.106321
  83 H :    0.115783
  84 H :    0.111785
  85 H :    0.105891
  86 H :    0.100481
  87 H :    0.105596
  88 H :    0.119644
  89 H :    0.097405
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.278644
   1 C :   -0.255930
   2 C :   -0.267742
   3 C :   -0.256958
   4 C :   -0.259467
   5 H :    0.130355
   6 H :    0.134706
   7 H :    0.129291
   8 H :    0.132708
   9 H :    0.122564
  10 H :    0.137167
  11 H :    0.124998
  12 H :    0.137109
  13 H :    0.133922
  14 H :    0.147106
  15 C :   -0.276946
  16 C :   -0.272849
  17 C :   -0.254497
  18 C :   -0.266257
  19 C :   -0.254972
  20 H :    0.124357
  21 H :    0.127659
  22 H :    0.136291
  23 H :    0.135519
  24 H :    0.142652
  25 H :    0.123154
  26 H :    0.129611
  27 H :    0.128434
  28 H :    0.139246
  29 H :    0.138635
  30 C :   -0.285417
  31 C :   -0.266435
  32 C :   -0.247607
  33 C :   -0.245942
  34 C :   -0.263560
  35 H :    0.133406
  36 H :    0.130007
  37 H :    0.142848
  38 H :    0.137109
  39 H :    0.123662
  40 H :    0.119551
  41 H :    0.125722
  42 H :    0.128923
  43 H :    0.130861
  44 H :    0.128589
  45 C :   -0.249950
  46 C :   -0.268062
  47 C :   -0.286435
  48 C :   -0.252045
  49 C :   -0.259079
  50 H :    0.110846
  51 H :    0.144205
  52 H :    0.129282
  53 H :    0.143122
  54 H :    0.138740
  55 H :    0.130862
  56 H :    0.129111
  57 H :    0.131482
  58 H :    0.132735
  59 H :    0.123503
  60 C :   -0.286462
  61 C :   -0.279092
  62 C :   -0.259115
  63 C :   -0.261843
  64 C :   -0.256724
  65 H :    0.136922
  66 H :    0.136940
  67 H :    0.144558
  68 H :    0.141043
  69 H :    0.133589
  70 H :    0.134691
  71 H :    0.134682
  72 H :    0.127983
  73 H :    0.117884
  74 H :    0.128246
  75 C :   -0.255233
  76 C :   -0.249318
  77 C :   -0.269380
  78 C :   -0.280042
  79 C :   -0.264589
  80 H :    0.133350
  81 H :    0.133040
  82 H :    0.135596
  83 H :    0.122845
  84 H :    0.132066
  85 H :    0.136381
  86 H :    0.136149
  87 H :    0.130535
  88 H :    0.128658
  89 H :    0.135384

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761678  s :     2.761678
      pz      :     1.000868  p :     3.038123
      px      :     1.015100
      py      :     1.022156
      dz2     :     0.095637  d :     0.429101
      dxz     :     0.099374
      dyz     :     0.051047
      dx2y2   :     0.100053
      dxy     :     0.082989
      f0      :     0.004786  f :     0.049742
      f+1     :     0.009422
      f-1     :     0.006454
      f+2     :     0.007446
      f-2     :     0.006498
      f+3     :     0.005880
      f-3     :     0.009256
  1 C s       :     2.795415  s :     2.795415
      pz      :     0.994079  p :     3.023470
      px      :     0.987806
      py      :     1.041585
      dz2     :     0.089172  d :     0.395546
      dxz     :     0.097006
      dyz     :     0.069209
      dx2y2   :     0.039449
      dxy     :     0.100710
      f0      :     0.008521  f :     0.041500
      f+1     :     0.006849
      f-1     :     0.004180
      f+2     :     0.007397
      f-2     :     0.005804
      f+3     :     0.004515
      f-3     :     0.004234
  2 C s       :     2.784408  s :     2.784408
      pz      :     0.992923  p :     3.030659
      px      :     1.009739
      py      :     1.027997
      dz2     :     0.071433  d :     0.407420
      dxz     :     0.093343
      dyz     :     0.093049
      dx2y2   :     0.078659
      dxy     :     0.070936
      f0      :     0.007059  f :     0.045256
      f+1     :     0.008149
      f-1     :     0.005066
      f+2     :     0.007161
      f-2     :     0.005627
      f+3     :     0.004090
      f-3     :     0.008104
  3 C s       :     2.787495  s :     2.787495
      pz      :     0.988947  p :     3.022442
      px      :     1.014454
      py      :     1.019041
      dz2     :     0.079406  d :     0.403045
      dxz     :     0.108247
      dyz     :     0.060197
      dx2y2   :     0.080712
      dxy     :     0.074483
      f0      :     0.006294  f :     0.043976
      f+1     :     0.007833
      f-1     :     0.005236
      f+2     :     0.005266
      f-2     :     0.006700
      f+3     :     0.005144
      f-3     :     0.007503
  4 C s       :     2.789242  s :     2.789242
      pz      :     0.985338  p :     3.020205
      px      :     1.023629
      py      :     1.011238
      dz2     :     0.085240  d :     0.403361
      dxz     :     0.086545
      dyz     :     0.071714
      dx2y2   :     0.057871
      dxy     :     0.101990
      f0      :     0.006394  f :     0.046659
      f+1     :     0.009674
      f-1     :     0.004564
      f+2     :     0.008814
      f-2     :     0.004996
      f+3     :     0.007221
      f-3     :     0.004996
  5 H s       :     0.799424  s :     0.799424
      pz      :     0.033555  p :     0.070221
      px      :     0.016460
      py      :     0.020205
  6 H s       :     0.793320  s :     0.793320
      pz      :     0.016326  p :     0.071974
      px      :     0.017795
      py      :     0.037853
  7 H s       :     0.804553  s :     0.804553
      pz      :     0.015285  p :     0.066156
      px      :     0.025315
      py      :     0.025556
  8 H s       :     0.804131  s :     0.804131
      pz      :     0.016391  p :     0.063161
      px      :     0.022360
      py      :     0.024410
  9 H s       :     0.806850  s :     0.806850
      pz      :     0.028800  p :     0.070585
      px      :     0.016684
      py      :     0.025101
 10 H s       :     0.803482  s :     0.803482
      pz      :     0.015400  p :     0.059351
      px      :     0.012814
      py      :     0.031137
 11 H s       :     0.805719  s :     0.805719
      pz      :     0.024808  p :     0.069283
      px      :     0.024215
      py      :     0.020260
 12 H s       :     0.796449  s :     0.796449
      pz      :     0.014630  p :     0.066442
      px      :     0.016471
      py      :     0.035340
 13 H s       :     0.802262  s :     0.802262
      pz      :     0.013664  p :     0.063815
      px      :     0.021000
      py      :     0.029151
 14 H s       :     0.790640  s :     0.790640
      pz      :     0.021836  p :     0.062253
      px      :     0.015537
      py      :     0.024881
 15 C s       :     2.777227  s :     2.777227
      pz      :     1.027850  p :     3.033530
      px      :     1.004270
      py      :     1.001410
      dz2     :     0.051216  d :     0.421397
      dxz     :     0.092568
      dyz     :     0.095059
      dx2y2   :     0.101916
      dxy     :     0.080637
      f0      :     0.005662  f :     0.044792
      f+1     :     0.004815
      f-1     :     0.006673
      f+2     :     0.006757
      f-2     :     0.005421
      f+3     :     0.008726
      f-3     :     0.006739
 16 C s       :     2.789635  s :     2.789635
      pz      :     1.013727  p :     3.029470
      px      :     1.015204
      py      :     1.000538
      dz2     :     0.108483  d :     0.408210
      dxz     :     0.050576
      dyz     :     0.063088
      dx2y2   :     0.075299
      dxy     :     0.110765
      f0      :     0.004573  f :     0.045533
      f+1     :     0.005025
      f-1     :     0.006165
      f+2     :     0.008297
      f-2     :     0.007143
      f+3     :     0.007434
      f-3     :     0.006897
 17 C s       :     2.789281  s :     2.789281
      pz      :     1.004215  p :     3.020419
      px      :     1.006797
      py      :     1.009407
      dz2     :     0.067608  d :     0.399901
      dxz     :     0.101764
      dyz     :     0.076746
      dx2y2   :     0.090695
      dxy     :     0.063088
      f0      :     0.006259  f :     0.044896
      f+1     :     0.007360
      f-1     :     0.005586
      f+2     :     0.007039
      f-2     :     0.005937
      f+3     :     0.006572
      f-3     :     0.006142
 18 C s       :     2.780226  s :     2.780226
      pz      :     1.017544  p :     3.029529
      px      :     1.016350
      py      :     0.995635
      dz2     :     0.088883  d :     0.412508
      dxz     :     0.042187
      dyz     :     0.099944
      dx2y2   :     0.108824
      dxy     :     0.072668
      f0      :     0.004530  f :     0.043995
      f+1     :     0.005259
      f-1     :     0.007167
      f+2     :     0.004858
      f-2     :     0.008032
      f+3     :     0.006721
      f-3     :     0.007429
 19 C s       :     2.794265  s :     2.794265
      pz      :     1.010754  p :     3.021316
      px      :     1.007666
      py      :     1.002896
      dz2     :     0.055439  d :     0.395015
      dxz     :     0.071806
      dyz     :     0.096296
      dx2y2   :     0.079319
      dxy     :     0.092155
      f0      :     0.003748  f :     0.044376
      f+1     :     0.007291
      f-1     :     0.004681
      f+2     :     0.005484
      f-2     :     0.007162
      f+3     :     0.006992
      f-3     :     0.009017
 20 H s       :     0.804637  s :     0.804637
      pz      :     0.021920  p :     0.071006
      px      :     0.032477
      py      :     0.016609
 21 H s       :     0.803972  s :     0.803972
      pz      :     0.024191  p :     0.068369
      px      :     0.017082
      py      :     0.027096
 22 H s       :     0.801147  s :     0.801147
      pz      :     0.035131  p :     0.062562
      px      :     0.013896
      py      :     0.013535
 23 H s       :     0.802229  s :     0.802229
      pz      :     0.013376  p :     0.062252
      px      :     0.024846
      py      :     0.024030
 24 H s       :     0.799200  s :     0.799200
      pz      :     0.023771  p :     0.058148
      px      :     0.022687
      py      :     0.011690
 25 H s       :     0.805853  s :     0.805853
      pz      :     0.021053  p :     0.070993
      px      :     0.016135
      py      :     0.033804
 26 H s       :     0.803707  s :     0.803707
      pz      :     0.014968  p :     0.066682
      px      :     0.036388
      py      :     0.015326
 27 H s       :     0.801017  s :     0.801017
      pz      :     0.032841  p :     0.070550
      px      :     0.018126
      py      :     0.019583
 28 H s       :     0.798675  s :     0.798675
      pz      :     0.022562  p :     0.062080
      px      :     0.017807
      py      :     0.021711
 29 H s       :     0.799268  s :     0.799268
      pz      :     0.029719  p :     0.062097
      px      :     0.015841
      py      :     0.016536
 30 C s       :     2.771021  s :     2.771021
      pz      :     1.018913  p :     3.035389
      px      :     1.008959
      py      :     1.007518
      dz2     :     0.116446  d :     0.431092
      dxz     :     0.039436
      dyz     :     0.078496
      dx2y2   :     0.099818
      dxy     :     0.096897
      f0      :     0.004727  f :     0.047915
      f+1     :     0.004644
      f-1     :     0.007060
      f+2     :     0.008008
      f-2     :     0.008337
      f+3     :     0.007273
      f-3     :     0.007867
 31 C s       :     2.794575  s :     2.794575
      pz      :     1.011700  p :     3.012431
      px      :     0.998790
      py      :     1.001941
      dz2     :     0.050751  d :     0.414413
      dxz     :     0.086883
      dyz     :     0.097178
      dx2y2   :     0.081715
      dxy     :     0.097886
      f0      :     0.003629  f :     0.045016
      f+1     :     0.008389
      f-1     :     0.005689
      f+2     :     0.004337
      f-2     :     0.006326
      f+3     :     0.009469
      f-3     :     0.007176
 32 C s       :     2.791186  s :     2.791186
      pz      :     1.045873  p :     3.041293
      px      :     1.005705
      py      :     0.989715
      dz2     :     0.054619  d :     0.374585
      dxz     :     0.088296
      dyz     :     0.057461
      dx2y2   :     0.093174
      dxy     :     0.081035
      f0      :     0.004348  f :     0.040543
      f+1     :     0.004354
      f-1     :     0.004393
      f+2     :     0.006692
      f-2     :     0.005020
      f+3     :     0.008498
      f-3     :     0.007238
 33 C s       :     2.805160  s :     2.805160
      pz      :     1.030296  p :     3.025265
      px      :     1.002941
      py      :     0.992028
      dz2     :     0.061737  d :     0.375465
      dxz     :     0.063865
      dyz     :     0.074980
      dx2y2   :     0.083369
      dxy     :     0.091514
      f0      :     0.004651  f :     0.040052
      f+1     :     0.004701
      f-1     :     0.003871
      f+2     :     0.005421
      f-2     :     0.006589
      f+3     :     0.006717
      f-3     :     0.008102
 34 C s       :     2.779759  s :     2.779759
      pz      :     1.023043  p :     3.029654
      px      :     1.000070
      py      :     1.006541
      dz2     :     0.053284  d :     0.409306
      dxz     :     0.098142
      dyz     :     0.084612
      dx2y2   :     0.095899
      dxy     :     0.077369
      f0      :     0.003828  f :     0.044840
      f+1     :     0.007489
      f-1     :     0.006335
      f+2     :     0.006320
      f-2     :     0.004826
      f+3     :     0.008082
      f-3     :     0.007961
 35 H s       :     0.800539  s :     0.800539
      pz      :     0.015078  p :     0.066055
      px      :     0.033425
      py      :     0.017552
 36 H s       :     0.803271  s :     0.803271
      pz      :     0.036818  p :     0.066722
      px      :     0.015764
      py      :     0.014141
 37 H s       :     0.800551  s :     0.800551
      pz      :     0.021943  p :     0.056601
      px      :     0.014374
      py      :     0.020284
 38 H s       :     0.802360  s :     0.802360
      pz      :     0.025017  p :     0.060531
      px      :     0.017909
      py      :     0.017605
 39 H s       :     0.806501  s :     0.806501
      pz      :     0.024871  p :     0.069837
      px      :     0.029839
      py      :     0.015127
 40 H s       :     0.808397  s :     0.808397
      pz      :     0.035798  p :     0.072051
      px      :     0.019046
      py      :     0.017207
 41 H s       :     0.807867  s :     0.807867
      pz      :     0.022687  p :     0.066410
      px      :     0.020826
      py      :     0.022897
 42 H s       :     0.807116  s :     0.807116
      pz      :     0.033717  p :     0.063961
      px      :     0.013658
      py      :     0.016587
 43 H s       :     0.803901  s :     0.803901
      pz      :     0.023327  p :     0.065237
      px      :     0.015552
      py      :     0.026358
 44 H s       :     0.801878  s :     0.801878
      pz      :     0.030044  p :     0.069532
      px      :     0.023671
      py      :     0.015818
 45 C s       :     2.771311  s :     2.771311
      pz      :     1.000097  p :     3.021343
      px      :     1.005150
      py      :     1.016096
      dz2     :     0.090198  d :     0.409668
      dxz     :     0.060725
      dyz     :     0.099307
      dx2y2   :     0.091131
      dxy     :     0.068307
      f0      :     0.007166  f :     0.047628
      f+1     :     0.006099
      f-1     :     0.008726
      f+2     :     0.005668
      f-2     :     0.008503
      f+3     :     0.007562
      f-3     :     0.003905
 46 C s       :     2.782627  s :     2.782627
      pz      :     0.992663  p :     3.007594
      px      :     0.999992
      py      :     1.014939
      dz2     :     0.086181  d :     0.429838
      dxz     :     0.058409
      dyz     :     0.114425
      dx2y2   :     0.089131
      dxy     :     0.081691
      f0      :     0.006974  f :     0.048004
      f+1     :     0.005775
      f-1     :     0.008568
      f+2     :     0.006633
      f-2     :     0.007190
      f+3     :     0.007639
      f-3     :     0.005224
 47 C s       :     2.765061  s :     2.765061
      pz      :     0.994382  p :     3.022246
      px      :     1.014342
      py      :     1.013522
      dz2     :     0.070538  d :     0.448489
      dxz     :     0.101969
      dyz     :     0.114212
      dx2y2   :     0.087037
      dxy     :     0.074733
      f0      :     0.010829  f :     0.050639
      f+1     :     0.003264
      f-1     :     0.008972
      f+2     :     0.008114
      f-2     :     0.006065
      f+3     :     0.008102
      f-3     :     0.005292
 48 C s       :     2.783804  s :     2.783804
      pz      :     0.999695  p :     3.020833
      px      :     1.025785
      py      :     0.995354
      dz2     :     0.104350  d :     0.402166
      dxz     :     0.062993
      dyz     :     0.091930
      dx2y2   :     0.045894
      dxy     :     0.096998
      f0      :     0.007109  f :     0.045242
      f+1     :     0.007710
      f-1     :     0.008431
      f+2     :     0.008469
      f-2     :     0.005699
      f+3     :     0.003295
      f-3     :     0.004528
 49 C s       :     2.767063  s :     2.767063
      pz      :     1.006169  p :     3.031248
      px      :     1.026371
      py      :     0.998708
      dz2     :     0.068203  d :     0.413225
      dxz     :     0.085499
      dyz     :     0.099870
      dx2y2   :     0.090157
      dxy     :     0.069495
      f0      :     0.006427  f :     0.047544
      f+1     :     0.003476
      f-1     :     0.011433
      f+2     :     0.006888
      f-2     :     0.005655
      f+3     :     0.007378
      f-3     :     0.006287
 50 H s       :     0.806245  s :     0.806245
      pz      :     0.024979  p :     0.082909
      px      :     0.025806
      py      :     0.032125
 51 H s       :     0.799006  s :     0.799006
      pz      :     0.012018  p :     0.056790
      px      :     0.032792
      py      :     0.011980
 52 H s       :     0.801602  s :     0.801602
      pz      :     0.026006  p :     0.069117
      px      :     0.021231
      py      :     0.021879
 53 H s       :     0.803830  s :     0.803830
      pz      :     0.010534  p :     0.053049
      px      :     0.030695
      py      :     0.011819
 54 H s       :     0.798642  s :     0.798642
      pz      :     0.019099  p :     0.062619
      px      :     0.029442
      py      :     0.014077
 55 H s       :     0.801521  s :     0.801521
      pz      :     0.021936  p :     0.067617
      px      :     0.027617
      py      :     0.018064
 56 H s       :     0.804551  s :     0.804551
      pz      :     0.014770  p :     0.066338
      px      :     0.024669
      py      :     0.026899
 57 H s       :     0.806088  s :     0.806088
      pz      :     0.013633  p :     0.062430
      px      :     0.031674
      py      :     0.017123
 58 H s       :     0.798039  s :     0.798039
      pz      :     0.018298  p :     0.069226
      px      :     0.033615
      py      :     0.017313
 59 H s       :     0.804401  s :     0.804401
      pz      :     0.028267  p :     0.072096
      px      :     0.026784
      py      :     0.017045
 60 C s       :     2.767125  s :     2.767125
      pz      :     1.011520  p :     3.028538
      px      :     1.007873
      py      :     1.009145
      dz2     :     0.063667  d :     0.439279
      dxz     :     0.077277
      dyz     :     0.105832
      dx2y2   :     0.089503
      dxy     :     0.103000
      f0      :     0.004256  f :     0.051520
      f+1     :     0.009092
      f-1     :     0.006178
      f+2     :     0.005183
      f-2     :     0.007632
      f+3     :     0.008486
      f-3     :     0.010693
 61 C s       :     2.790447  s :     2.790447
      pz      :     1.005474  p :     3.016583
      px      :     1.000898
      py      :     1.010211
      dz2     :     0.097020  d :     0.424757
      dxz     :     0.042389
      dyz     :     0.076026
      dx2y2   :     0.120311
      dxy     :     0.089011
      f0      :     0.007003  f :     0.047305
      f+1     :     0.002312
      f-1     :     0.004828
      f+2     :     0.007397
      f-2     :     0.008434
      f+3     :     0.008033
      f-3     :     0.009298
 62 C s       :     2.786124  s :     2.786124
      pz      :     1.026941  p :     3.022134
      px      :     1.001964
      py      :     0.993228
      dz2     :     0.042239  d :     0.405734
      dxz     :     0.083645
      dyz     :     0.093916
      dx2y2   :     0.087619
      dxy     :     0.098315
      f0      :     0.003767  f :     0.045123
      f+1     :     0.007163
      f-1     :     0.005025
      f+2     :     0.005129
      f-2     :     0.005617
      f+3     :     0.009389
      f-3     :     0.009032
 63 C s       :     2.767555  s :     2.767555
      pz      :     1.029906  p :     3.023934
      px      :     0.999855
      py      :     0.994173
      dz2     :     0.050091  d :     0.422658
      dxz     :     0.082421
      dyz     :     0.087349
      dx2y2   :     0.106468
      dxy     :     0.096329
      f0      :     0.004411  f :     0.047695
      f+1     :     0.004380
      f-1     :     0.005647
      f+2     :     0.008400
      f-2     :     0.005720
      f+3     :     0.011368
      f-3     :     0.007769
 64 C s       :     2.754475  s :     2.754475
      pz      :     1.026526  p :     3.031440
      px      :     1.006938
      py      :     0.997977
      dz2     :     0.081726  d :     0.422089
      dxz     :     0.057468
      dyz     :     0.081181
      dx2y2   :     0.093431
      dxy     :     0.108283
      f0      :     0.006025  f :     0.048720
      f+1     :     0.005300
      f-1     :     0.005982
      f+2     :     0.007258
      f-2     :     0.006243
      f+3     :     0.008936
      f-3     :     0.008975
 65 H s       :     0.801040  s :     0.801040
      pz      :     0.021863  p :     0.062038
      px      :     0.018626
      py      :     0.021549
 66 H s       :     0.796510  s :     0.796510
      pz      :     0.030916  p :     0.066550
      px      :     0.017094
      py      :     0.018540
 67 H s       :     0.798777  s :     0.798777
      pz      :     0.033317  p :     0.056665
      px      :     0.011590
      py      :     0.011759
 68 H s       :     0.801055  s :     0.801055
      pz      :     0.014591  p :     0.057903
      px      :     0.031592
      py      :     0.011719
 69 H s       :     0.798838  s :     0.798838
      pz      :     0.025152  p :     0.067573
      px      :     0.017375
      py      :     0.025046
 70 H s       :     0.805203  s :     0.805203
      pz      :     0.023596  p :     0.060105
      px      :     0.018852
      py      :     0.017657
 71 H s       :     0.800292  s :     0.800292
      pz      :     0.023333  p :     0.065026
      px      :     0.025939
      py      :     0.015755
 72 H s       :     0.801792  s :     0.801792
      pz      :     0.032949  p :     0.070224
      px      :     0.017288
      py      :     0.019987
 73 H s       :     0.805370  s :     0.805370
      pz      :     0.022631  p :     0.076746
      px      :     0.031100
      py      :     0.023015
 74 H s       :     0.798035  s :     0.798035
      pz      :     0.035623  p :     0.073719
      px      :     0.018386
      py      :     0.019710
 75 C s       :     2.793491  s :     2.793491
      pz      :     1.010340  p :     3.024842
      px      :     1.018361
      py      :     0.996141
      dz2     :     0.084180  d :     0.393819
      dxz     :     0.057394
      dyz     :     0.092753
      dx2y2   :     0.085035
      dxy     :     0.074457
      f0      :     0.004960  f :     0.043082
      f+1     :     0.005214
      f-1     :     0.007969
      f+2     :     0.004629
      f-2     :     0.008365
      f+3     :     0.005347
      f-3     :     0.006599
 76 C s       :     2.794384  s :     2.794384
      pz      :     1.008369  p :     3.024220
      px      :     1.018060
      py      :     0.997790
      dz2     :     0.075078  d :     0.388363
      dxz     :     0.084163
      dyz     :     0.081614
      dx2y2   :     0.051670
      dxy     :     0.095837
      f0      :     0.006435  f :     0.042351
      f+1     :     0.005247
      f-1     :     0.007537
      f+2     :     0.006147
      f-2     :     0.005710
      f+3     :     0.005724
      f-3     :     0.005552
 77 C s       :     2.780079  s :     2.780079
      pz      :     1.001052  p :     3.027368
      px      :     1.011010
      py      :     1.015306
      dz2     :     0.083876  d :     0.414737
      dxz     :     0.059054
      dyz     :     0.111257
      dx2y2   :     0.100449
      dxy     :     0.060102
      f0      :     0.006339  f :     0.047196
      f+1     :     0.006288
      f-1     :     0.008184
      f+2     :     0.005937
      f-2     :     0.007238
      f+3     :     0.007271
      f-3     :     0.005939
 78 C s       :     2.786375  s :     2.786375
      pz      :     0.994005  p :     3.016342
      px      :     1.013078
      py      :     1.009259
      dz2     :     0.094473  d :     0.429924
      dxz     :     0.082070
      dyz     :     0.080075
      dx2y2   :     0.072714
      dxy     :     0.100592
      f0      :     0.005515  f :     0.047402
      f+1     :     0.006900
      f-1     :     0.007194
      f+2     :     0.008674
      f-2     :     0.005146
      f+3     :     0.004690
      f-3     :     0.009281
 79 C s       :     2.777003  s :     2.777003
      pz      :     1.010903  p :     3.036685
      px      :     1.019772
      py      :     1.006011
      dz2     :     0.085257  d :     0.405361
      dxz     :     0.080226
      dyz     :     0.092816
      dx2y2   :     0.054603
      dxy     :     0.092460
      f0      :     0.009253  f :     0.045540
      f+1     :     0.004590
      f-1     :     0.006368
      f+2     :     0.007138
      f-2     :     0.008084
      f+3     :     0.004853
      f-3     :     0.005253
 80 H s       :     0.801558  s :     0.801558
      pz      :     0.029604  p :     0.065092
      px      :     0.018287
      py      :     0.017201
 81 H s       :     0.804614  s :     0.804614
      pz      :     0.014121  p :     0.062346
      px      :     0.033906
      py      :     0.014319
 82 H s       :     0.802937  s :     0.802937
      pz      :     0.014796  p :     0.061467
      px      :     0.022201
      py      :     0.024470
 83 H s       :     0.807458  s :     0.807458
      pz      :     0.027795  p :     0.069697
      px      :     0.023677
      py      :     0.018225
 84 H s       :     0.799669  s :     0.799669
      pz      :     0.029200  p :     0.068264
      px      :     0.015361
      py      :     0.023703
 85 H s       :     0.801133  s :     0.801133
      pz      :     0.014488  p :     0.062486
      px      :     0.034016
      py      :     0.013982
 86 H s       :     0.807276  s :     0.807276
      pz      :     0.028495  p :     0.056575
      px      :     0.016104
      py      :     0.011976
 87 H s       :     0.803511  s :     0.803511
      pz      :     0.014898  p :     0.065954
      px      :     0.028353
      py      :     0.022703
 88 H s       :     0.804164  s :     0.804164
      pz      :     0.018049  p :     0.067178
      px      :     0.029582
      py      :     0.019547
 89 H s       :     0.793851  s :     0.793851
      pz      :     0.018548  p :     0.070765
      px      :     0.024799
      py      :     0.027418


                      *****************************
                      * 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      6.1324     6.0000    -0.1324     3.9460     3.6371     0.3089
  1 C      6.2997     6.0000    -0.2997     4.0187     3.6877     0.3310
  2 C      6.2238     6.0000    -0.2238     4.0154     3.6960     0.3194
  3 C      6.1789     6.0000    -0.1789     3.9892     3.6680     0.3212
  4 C      6.2450     6.0000    -0.2450     4.0193     3.6894     0.3299
  5 H      0.9036     1.0000     0.0964     0.9819     0.9309     0.0510
  6 H      0.9104     1.0000     0.0896     0.9984     0.9480     0.0504
  7 H      0.8846     1.0000     0.1154     0.9735     0.9203     0.0532
  8 H      0.8783     1.0000     0.1217     0.9755     0.9222     0.0533
  9 H      0.8888     1.0000     0.1112     0.9769     0.9273     0.0496
 10 H      0.8834     1.0000     0.1166     0.9765     0.9233     0.0532
 11 H      0.9053     1.0000     0.0947     0.9913     0.9395     0.0518
 12 H      0.8940     1.0000     0.1060     0.9757     0.9238     0.0519
 13 H      0.8720     1.0000     0.1280     0.9736     0.9234     0.0502
 14 H      0.9047     1.0000     0.0953     0.9877     0.9342     0.0535
 15 C      6.2374     6.0000    -0.2374     3.9475     3.6264     0.3211
 16 C      6.2424     6.0000    -0.2424     3.9834     3.6595     0.3240
 17 C      6.1950     6.0000    -0.1950     3.9988     3.6817     0.3171
 18 C      6.2428     6.0000    -0.2428     4.0122     3.6944     0.3178
 19 C      6.1827     6.0000    -0.1827     3.9839     3.6659     0.3181
 20 H      0.9047     1.0000     0.0953     0.9848     0.9329     0.0519
 21 H      0.8792     1.0000     0.1208     0.9670     0.9166     0.0504
 22 H      0.8968     1.0000     0.1032     0.9907     0.9382     0.0525
 23 H      0.8865     1.0000     0.1135     0.9753     0.9227     0.0526
 24 H      0.8944     1.0000     0.1056     0.9760     0.9220     0.0539
 25 H      0.8863     1.0000     0.1137     0.9820     0.9342     0.0479
 26 H      0.8829     1.0000     0.1171     0.9743     0.9238     0.0505
 27 H      0.8931     1.0000     0.1069     0.9781     0.9281     0.0500
 28 H      0.8905     1.0000     0.1095     0.9796     0.9277     0.0519
 29 H      0.8827     1.0000     0.1173     0.9782     0.9269     0.0514
 30 C      6.2111     6.0000    -0.2111     3.9816     3.6670     0.3146
 31 C      6.1959     6.0000    -0.1959     3.9691     3.6467     0.3224
 32 C      6.2299     6.0000    -0.2299     3.9958     3.6727     0.3231
 33 C      6.2338     6.0000    -0.2338     3.9789     3.6512     0.3277
 34 C      6.2238     6.0000    -0.2238     3.9949     3.6776     0.3173
 35 H      0.8919     1.0000     0.1081     0.9756     0.9253     0.0503
 36 H      0.8953     1.0000     0.1047     0.9847     0.9321     0.0525
 37 H      0.8913     1.0000     0.1087     0.9786     0.9236     0.0550
 38 H      0.8869     1.0000     0.1131     0.9739     0.9218     0.0520
 39 H      0.9124     1.0000     0.0876     0.9988     0.9448     0.0540
 40 H      0.8808     1.0000     0.1192     0.9798     0.9316     0.0482
 41 H      0.8889     1.0000     0.1111     0.9759     0.9242     0.0516
 42 H      0.8832     1.0000     0.1168     0.9758     0.9250     0.0509
 43 H      0.8833     1.0000     0.1167     0.9769     0.9265     0.0504
 44 H      0.8913     1.0000     0.1087     0.9773     0.9274     0.0499
 45 C      6.2244     6.0000    -0.2244     4.0124     3.6983     0.3141
 46 C      6.2160     6.0000    -0.2160     3.9780     3.6587     0.3193
 47 C      6.1978     6.0000    -0.1978     3.9735     3.6646     0.3088
 48 C      6.2479     6.0000    -0.2479     4.0152     3.6946     0.3206
 49 C      6.1826     6.0000    -0.1826     3.9657     3.6570     0.3087
 50 H      0.8918     1.0000     0.1082     0.9891     0.9439     0.0452
 51 H      0.8927     1.0000     0.1073     0.9764     0.9230     0.0534
 52 H      0.8929     1.0000     0.1071     0.9813     0.9316     0.0498
 53 H      0.8930     1.0000     0.1070     0.9788     0.9235     0.0553
 54 H      0.8988     1.0000     0.1012     0.9777     0.9257     0.0519
 55 H      0.8931     1.0000     0.1069     0.9805     0.9308     0.0497
 56 H      0.8852     1.0000     0.1148     0.9760     0.9262     0.0498
 57 H      0.8936     1.0000     0.1064     0.9817     0.9293     0.0524
 58 H      0.8949     1.0000     0.1051     0.9810     0.9316     0.0494
 59 H      0.8955     1.0000     0.1045     0.9903     0.9396     0.0507
 60 C      6.2469     6.0000    -0.2469     3.9653     3.6480     0.3173
 61 C      6.2366     6.0000    -0.2366     3.9884     3.6642     0.3242
 62 C      6.2104     6.0000    -0.2104     4.0078     3.6899     0.3179
 63 C      6.2109     6.0000    -0.2109     4.0122     3.7001     0.3121
 64 C      6.1984     6.0000    -0.1984     3.9581     3.6501     0.3080
 65 H      0.8904     1.0000     0.1096     0.9745     0.9226     0.0519
 66 H      0.8957     1.0000     0.1043     0.9801     0.9294     0.0507
 67 H      0.8902     1.0000     0.1098     0.9727     0.9175     0.0552
 68 H      0.8838     1.0000     0.1162     0.9771     0.9235     0.0536
 69 H      0.8919     1.0000     0.1081     0.9786     0.9275     0.0511
 70 H      0.8822     1.0000     0.1178     0.9752     0.9232     0.0520
 71 H      0.8950     1.0000     0.1050     0.9758     0.9245     0.0512
 72 H      0.8856     1.0000     0.1144     0.9793     0.9301     0.0491
 73 H      0.8800     1.0000     0.1200     0.9792     0.9331     0.0461
 74 H      0.8995     1.0000     0.1005     0.9813     0.9323     0.0491
 75 C      6.2388     6.0000    -0.2388     4.0152     3.6955     0.3197
 76 C      6.2115     6.0000    -0.2115     3.9873     3.6686     0.3187
 77 C      6.2081     6.0000    -0.2081     3.9838     3.6711     0.3128
 78 C      6.2500     6.0000    -0.2500     3.9477     3.6232     0.3244
 79 C      6.1841     6.0000    -0.1841     3.9579     3.6431     0.3147
 80 H      0.8886     1.0000     0.1114     0.9739     0.9228     0.0512
 81 H      0.8826     1.0000     0.1174     0.9782     0.9269     0.0513
 82 H      0.8937     1.0000     0.1063     0.9780     0.9254     0.0526
 83 H      0.8842     1.0000     0.1158     0.9801     0.9312     0.0489
 84 H      0.8882     1.0000     0.1118     0.9803     0.9308     0.0496
 85 H      0.8941     1.0000     0.1059     0.9789     0.9271     0.0518
 86 H      0.8995     1.0000     0.1005     0.9785     0.9234     0.0550
 87 H      0.8944     1.0000     0.1056     0.9810     0.9280     0.0529
 88 H      0.8804     1.0000     0.1196     0.9790     0.9298     0.0492
 89 H      0.9026     1.0000     0.0974     0.9866     0.9350     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9069 B(  0-C ,  4-C ) :   0.9197 B(  0-C ,  5-H ) :   0.9396 
B(  0-C ,  6-H ) :   0.9453 B(  1-C ,  2-C ) :   0.9149 B(  1-C ,  7-H ) :   0.9458 
B(  1-C ,  8-H ) :   0.9307 B(  2-C ,  3-C ) :   0.9316 B(  2-C ,  9-H ) :   0.9432 
B(  2-C , 10-H ) :   0.9336 B(  3-C ,  4-C ) :   0.9156 B(  3-C , 11-H ) :   0.9370 
B(  3-C , 12-H ) :   0.9408 B(  4-C , 13-H ) :   0.9248 B(  4-C , 14-H ) :   0.9378 
B( 15-C , 16-C ) :   0.8992 B( 15-C , 19-C ) :   0.8969 B( 15-C , 20-H ) :   0.9399 
B( 15-C , 21-H ) :   0.9431 B( 16-C , 17-C ) :   0.9231 B( 16-C , 22-H ) :   0.9399 
B( 16-C , 23-H ) :   0.9315 B( 17-C , 18-C ) :   0.9180 B( 17-C , 24-H ) :   0.9311 
B( 17-C , 25-H ) :   0.9451 B( 18-C , 19-C ) :   0.9357 B( 18-C , 26-H ) :   0.9357 
B( 18-C , 27-H ) :   0.9410 B( 19-C , 28-H ) :   0.9365 B( 19-C , 29-H ) :   0.9270 
B( 30-C , 31-C ) :   0.9257 B( 30-C , 34-C ) :   0.9158 B( 30-C , 35-H ) :   0.9342 
B( 30-C , 36-H ) :   0.9349 B( 31-C , 32-C ) :   0.9020 B( 31-C , 37-H ) :   0.9293 
B( 31-C , 38-H ) :   0.9294 B( 32-C , 33-C ) :   0.9059 B( 32-C , 39-H ) :   0.9499 
B( 32-C , 40-H ) :   0.9359 B( 33-C , 34-C ) :   0.9165 B( 33-C , 41-H ) :   0.9382 
B( 33-C , 42-H ) :   0.9350 B( 34-C , 43-H ) :   0.9317 B( 34-C , 44-H ) :   0.9452 
B( 45-C , 46-C ) :   0.9205 B( 45-C , 49-C ) :   0.9163 B( 45-C , 50-H ) :   0.9491 
B( 45-C , 51-H ) :   0.9308 B( 46-C , 47-C ) :   0.9248 B( 46-C , 52-H ) :   0.9395 
B( 46-C , 53-H ) :   0.9202 B( 47-C , 48-C ) :   0.9180 B( 47-C , 54-H ) :   0.9352 
B( 47-C , 55-H ) :   0.9359 B( 48-C , 49-C ) :   0.9176 B( 48-C , 56-H ) :   0.9375 
B( 48-C , 57-H ) :   0.9348 B( 49-C , 58-H ) :   0.9438 B( 49-C , 59-H ) :   0.9401 
B( 60-C , 61-C ) :   0.9146 B( 60-C , 64-C ) :   0.8911 B( 60-C , 65-H ) :   0.9323 
B( 60-C , 66-H ) :   0.9460 B( 61-C , 62-C ) :   0.9242 B( 61-C , 67-H ) :   0.9325 
B( 61-C , 68-H ) :   0.9347 B( 62-C , 63-C ) :   0.9336 B( 62-C , 69-H ) :   0.9395 
B( 62-C , 70-H ) :   0.9302 B( 63-C , 64-C ) :   0.9101 B( 63-C , 71-H ) :   0.9429 
B( 63-C , 72-H ) :   0.9415 B( 64-C , 73-H ) :   0.9515 B( 64-C , 74-H ) :   0.9516 
B( 75-C , 76-C ) :   0.9197 B( 75-C , 79-C ) :   0.9161 B( 75-C , 80-H ) :   0.9418 
B( 75-C , 81-H ) :   0.9325 B( 76-C , 77-C ) :   0.9217 B( 76-C , 82-H ) :   0.9325 
B( 76-C , 83-H ) :   0.9412 B( 77-C , 78-C ) :   0.9072 B( 77-C , 84-H ) :   0.9391 
B( 77-C , 85-H ) :   0.9388 B( 78-C , 79-C ) :   0.8889 B( 78-C , 86-H ) :   0.9290 
B( 78-C , 87-H ) :   0.9446 B( 79-C , 88-H ) :   0.9316 B( 79-C , 89-H ) :   0.9492 



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

Total time                : 1785.921 sec
Integral trafo            :   18.585 sec (  1.0%)
FC preparation            :   41.068 sec (  2.3%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :   99.913 sec (  5.6%)
T(i,j) pair energies      :    8.498 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.973 sec (  0.1%)
Gamma(ia|P)               :   91.997 sec (  5.2%)
Gamma-Trafo               :    6.724 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.2%)
D(internal)               :  275.188 sec ( 15.4%)
W(virtual)                :    5.480 sec (  0.3%)
W(internal)               :  563.587 sec ( 31.6%)
L(virtual)                :   89.595 sec (  5.0%)
L(internal)               :    3.448 sec (  0.2%)
G(D)                      :   22.262 sec (  1.2%)
G(Z)                      :   23.145 sec (  1.3%)
Z-Vector Solution         :   56.889 sec (  3.2%)
3-Index Derivative        :  121.056 sec (  6.8%)
2-Index Derivative        :    1.208 sec (  0.1%)
Separable Gradient (RIJ)  :   23.966 sec (  1.3%)
Separable Gradient (COSX) :  180.935 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.269528190 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01985391   0.00400702   0.02156383
  1:   0.02397899   0.01297058  -0.00091885
  2:   0.00960667   0.01270166  -0.01788786
  3:  -0.01205856   0.00232721  -0.01830667
  4:  -0.01145899   0.04024265   0.03437503
  5:   0.02074337   0.00019931  -0.01340656
  6:   0.00322493  -0.02238796  -0.01312083
  7:  -0.00911537  -0.00706866   0.00253085
  8:  -0.02057001   0.00349261   0.00747492
  9:   0.00625230  -0.01968116   0.00908841
 10:   0.00215418  -0.01758954  -0.02024076
 11:  -0.00172548   0.00510966   0.00764341
 12:  -0.01859885  -0.00465326  -0.00243267
 13:   0.00511982   0.01178815  -0.00531282
 14:  -0.01290368  -0.01977481   0.01084543
 15:   0.01501445  -0.00319557  -0.00639160
 16:  -0.00728297  -0.00937067  -0.00783979
 17:  -0.04180559   0.04962803  -0.02564929
 18:  -0.00804925   0.01487073  -0.00445990
 19:   0.03150206  -0.01250409  -0.01739844
 20:   0.00282965  -0.00111621   0.02184417
 21:  -0.00077914   0.00503357  -0.01229314
 22:   0.00375567  -0.00503786   0.01544680
 23:   0.00000776   0.02110836  -0.00250244
 24:   0.01598428  -0.01133583   0.02297781
 25:   0.00227502  -0.02250824  -0.00072969
 26:  -0.00659620  -0.00925915  -0.00911416
 27:   0.01013868  -0.00047671   0.02088617
 28:  -0.00682416  -0.01146362   0.01868547
 29:  -0.01306789  -0.00533295  -0.01278546
 30:  -0.00404669   0.00065727  -0.00563920
 31:   0.01989722  -0.02713012   0.00378447
 32:  -0.03428933   0.03271561   0.02033979
 33:  -0.00246207  -0.01071373   0.01273056
 34:   0.02040783  -0.00177706  -0.00070331
 35:  -0.00527704  -0.00242611   0.00257391
 36:   0.00254725   0.00695401   0.00015362
 37:  -0.01446402   0.01196082  -0.02822843
 38:   0.01381246   0.00451126   0.01392743
 39:   0.00054515   0.00372321   0.00762428
 40:  -0.00106015  -0.01169346  -0.02211047
 41:   0.00683360  -0.00080135  -0.00676215
 42:   0.00490336  -0.00212200   0.01062272
 43:   0.00822488   0.00174826  -0.00108430
 44:  -0.01638202  -0.00577357  -0.00916851
 45:   0.04260513  -0.06052999   0.05992971
 46:  -0.02598180   0.01991936  -0.01339031
 47:   0.01460959  -0.01375590   0.01128178
 48:  -0.01181408   0.00903472  -0.00194510
 49:   0.00551662  -0.01477207   0.01873603
 50:  -0.02649333   0.06129737  -0.04543169
 51:  -0.03299802   0.00825952   0.00664440
 52:  -0.00288607   0.01191510   0.01628843
 53:   0.04098171  -0.00602127  -0.00630133
 54:  -0.00459869  -0.00757692  -0.00488775
 55:  -0.00660609  -0.00130540   0.01323406
 56:   0.00393532  -0.00057437  -0.00570752
 57:   0.00949268   0.00935053  -0.00470955
 58:   0.00843031  -0.00682822  -0.02036454
 59:  -0.01507531  -0.00842643  -0.02410041
 60:   0.01422787   0.01830319  -0.01530276
 61:  -0.04060583  -0.02806510   0.02578983
 62:  -0.00953059  -0.00032690   0.00985144
 63:   0.00545609   0.00529703   0.01874359
 64:  -0.03796820  -0.03156389  -0.02177233
 65:  -0.00036433  -0.00601903   0.01401990
 66:  -0.00671873   0.01039727   0.00288970
 67:  -0.00421769  -0.01588895  -0.03158249
 68:   0.02375564   0.00552576   0.01381968
 69:  -0.01117652  -0.00481198   0.00928799
 70:   0.01538069   0.01618251   0.00824478
 71:  -0.00457457  -0.00684853   0.00462974
 72:   0.00910588   0.00593966  -0.02285988
 73:   0.04413842   0.01759048   0.01934396
 74:   0.00390477   0.01370211  -0.03528876
 75:  -0.00131039   0.00713617  -0.00058657
 76:   0.03019728  -0.00767022   0.02505976
 77:  -0.00602369  -0.00620024  -0.02483549
 78:   0.01810368  -0.00398959   0.03705978
 79:  -0.01797507   0.00835778   0.01554946
 80:   0.00354881   0.00461968  -0.00058408
 81:  -0.01237477  -0.00574785   0.00572561
 82:  -0.00954346  -0.01034603  -0.00797034
 83:  -0.00892024   0.00654554  -0.00879726
 84:  -0.00863742   0.01626246   0.00144844
 85:   0.00834066   0.00845050   0.00674445
 86:  -0.00857098  -0.00491926  -0.02917131
 87:   0.00392135  -0.00428460   0.00134333
 88:   0.00854997   0.00562688  -0.00162121
 89:   0.00022990  -0.01387196  -0.01854227

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.275356
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.269528189978
-------------------------   --------------------


                            ***************************************
                            *     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  = (25.474044, 40.198209 35.006754)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07079       0.07078       0.53073
Nuclear contribution   :     -0.12853      -0.00803      -0.52217
                        -----------------------------------------
Total Dipole Moment    :     -0.05774       0.06274       0.00856
                        -----------------------------------------
Magnitude (a.u.)       :      0.08570
Magnitude (Debye)      :      0.21782



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003604     0.002066     0.001708 
Rotational constants in MHz :   108.035908    61.937392    51.219039 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.050393     0.002307     0.069276 
x,y,z [Debye]:    -0.128088     0.005864     0.176086 

 

                         *** 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  = (25.474044, 40.198209 35.006754)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.07131       0.06997       0.52875
Nuclear contribution   :     -0.12853      -0.00803      -0.52217
                        -----------------------------------------
Total Dipole Moment    :     -0.05723       0.06193       0.00658
                        -----------------------------------------
Magnitude (a.u.)       :      0.08458
Magnitude (Debye)      :      0.21499



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003604     0.002066     0.001708 
Rotational constants in MHz :   108.035908    61.937392    51.219039 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.049579     0.000400     0.068524 
x,y,z [Debye]:    -0.126021     0.001016     0.174174 

 

                           *** 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  = (25.474044, 40.198209 35.006754)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.08656       0.06042       0.49772
Nuclear contribution   :     -0.12853      -0.00803      -0.52217
                        -----------------------------------------
Total Dipole Moment    :     -0.04197       0.05239      -0.02445
                        -----------------------------------------
Magnitude (a.u.)       :      0.07144
Magnitude (Debye)      :      0.18159



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003604     0.002066     0.001708 
Rotational constants in MHz :   108.035908    61.937392    51.219039 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.029479    -0.027699     0.058885 
x,y,z [Debye]:    -0.074929    -0.070405     0.149673 

 

Timings for individual modules:

Sum of individual times         ...     2037.760 sec (=  33.963 min)
GTO integral calculation        ...        8.694 sec (=   0.145 min)   0.4 %
SCF iterations                  ...      239.321 sec (=   3.989 min)  11.7 %
MP2 module                      ...     1789.746 sec (=  29.829 min)  87.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 4 seconds 504 msec
